============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. PHE 4 1.000 162.479 103.518 16.180 -99.200 -91.000 TYR 14 0.840 170.057 105.260 31.773 -99.200 -91.000 PHE 18 1.000 156.546 112.556 34.785 -99.200 -91.000 PHE 22 1.000 151.269 112.534 28.218 -99.200 -91.000 TRP 32 1.040 151.428 115.951 32.838 -99.200 -91.000 TRP6 32 1.020 153.440 116.811 31.927 -99.200 -91.000 TYR 35 0.840 144.308 126.906 33.998 -99.200 -91.000 TYR 36 0.840 152.568 129.129 27.155 -99.200 -91.000 HIS 39 0.900 154.229 132.339 35.766 -99.200 -91.000 TRP 40 1.040 154.944 134.972 32.496 -99.200 -91.000 TRP6 40 1.020 156.184 136.192 34.113 -99.200 -91.000 TYR 51 0.840 143.621 118.573 28.304 -99.200 -91.000 PHE 53 1.000 144.513 112.552 27.944 -99.200 -91.000 TYR 61 0.840 141.218 120.101 20.884 -99.200 -91.000 TRP 69 1.040 149.902 132.587 25.476 -99.200 -91.000 TRP6 69 1.020 150.943 132.898 27.581 -99.200 -91.000 HIS 73 0.900 152.380 140.183 30.588 -99.200 -91.000 PHE 85 1.000 156.792 124.991 35.252 -99.200 -91.000 TRP 89 1.040 158.374 136.781 40.389 -99.200 -91.000 TRP6 89 1.020 158.350 138.776 39.115 -99.200 -91.000 HIS 91 0.900 160.454 131.036 29.047 -99.200 -91.000 PHE 93 1.000 156.579 135.291 27.226 -99.200 -91.000 HIS 100 0.900 148.996 138.946 37.093 -99.200 -91.000 TRP 105 1.040 151.192 120.842 41.838 -99.200 -91.000 TRP6 105 1.020 151.426 120.506 39.504 -99.200 -91.000 TYR 108 0.840 160.144 114.289 36.854 -99.200 -91.000 TYR 112 0.840 172.870 117.101 36.360 -99.200 -91.000 TYR 114 0.840 167.732 108.438 27.001 -99.200 -91.000 PHE 115 1.000 164.886 114.810 31.593 -99.200 -91.000 HIS 129 0.900 156.489 126.990 17.920 -99.200 -91.000 TRP 132 1.040 159.743 117.293 26.007 -99.200 -91.000 TRP6 132 1.020 161.136 115.479 25.389 -99.200 -91.000 TRP 133 1.040 158.475 124.751 25.810 -99.200 -91.000 TRP6 133 1.020 158.603 126.876 26.889 -99.200 -91.000 TRP 144 1.040 163.314 137.172 34.408 -99.200 -91.000 TRP6 144 1.020 163.659 135.132 33.250 -99.200 -91.000 PHE 145 1.000 162.892 141.581 35.966 -99.200 -91.000 PHE 159 1.000 159.511 127.373 13.128 -99.200 -91.000 PHE 160 1.000 151.780 123.541 13.642 -99.200 -91.000 TRP 166 1.040 164.123 117.163 17.255 -99.200 -91.000 TRP6 166 1.020 165.369 115.387 18.214 -99.200 -91.000 TYR 171 0.840 169.194 133.409 25.882 -99.200 -91.000 TRP 173 1.040 165.557 132.506 28.487 -99.200 -91.000 TRP6 173 1.020 164.408 134.317 27.479 -99.200 -91.000 PHE 178 1.000 172.184 125.645 28.996 -99.200 -91.000 TRP 182 1.040 167.908 132.618 22.124 -99.200 -91.000 TRP6 182 1.020 166.552 130.774 22.707 -99.200 -91.000 TYR 198 0.840 151.990 108.143 17.578 -99.200 -91.000 HIS 199 0.900 159.558 108.621 13.016 -99.200 -91.000 TYR 201 0.840 160.770 113.593 17.710 -99.200 -91.000 TRP 205 1.040 170.489 118.492 32.308 -99.200 -91.000 TRP6 205 1.020 168.586 119.045 33.586 -99.200 -91.000 PHE 212 1.000 169.211 118.056 22.641 -99.200 -91.000 TYR 213 0.840 171.081 109.828 22.507 -99.200 -91.000 TYR 214 0.840 164.043 110.908 13.966 -99.200 -91.000 PHE 219 1.000 168.685 115.415 14.388 -99.200 -91.000 TYR 223 0.840 180.335 117.962 23.898 -99.200 -91.000 TYR 228 0.840 169.548 126.075 36.471 -99.200 -91.000 TYR 237 0.840 154.103 128.069 21.491 -99.200 -91.000 HIS 245 0.900 145.017 131.768 11.454 -99.200 -91.000 TRP 249 1.040 141.772 126.558 11.670 -99.200 -91.000 TRP6 249 1.020 143.027 127.421 13.489 -99.200 -91.000 TRP 253 1.040 151.816 118.433 20.009 -99.200 -91.000 TRP6 253 1.020 154.038 117.863 20.581 -99.200 -91.000 TYR 257 0.840 156.981 106.439 25.206 -99.200 -91.000 TRP 261 1.040 163.792 104.882 31.729 -99.200 -91.000 TRP6 261 1.020 163.040 105.645 29.616 -99.200 -91.000 TYR 267 0.840 173.428 111.029 33.905 -99.200 -91.000 TYR 274 0.840 186.822 110.206 24.691 -99.200 -91.000 PHE 284 1.000 191.697 102.152 16.433 -99.200 -91.000 TYR 286 0.840 200.434 106.268 14.476 -99.200 -91.000 TYR 296 0.840 195.353 106.987 7.542 -99.200 -91.000 TRP 309 1.040 194.036 110.860 19.778 -99.200 -91.000 TRP6 309 1.020 195.245 112.623 18.753 -99.200 -91.000 TYR 313 0.840 184.008 118.974 25.661 -99.200 -91.000 TYR 317 0.840 182.533 126.425 18.263 -99.200 -91.000 TYR 328 0.840 194.838 122.198 23.253 -99.200 -91.000 TYR 337 0.840 198.601 117.049 3.991 -99.200 -91.000 HIS 340 0.900 201.923 116.925 15.694 -99.200 -91.000 TRP 347 1.040 195.999 130.714 18.347 -99.200 -91.000 TRP6 347 1.020 197.880 129.752 17.287 -99.200 -91.000 TRP 348 1.040 187.449 131.624 17.304 -99.200 -91.000 TRP6 348 1.020 185.688 132.685 16.138 -99.200 -91.000 TRP 352 1.040 189.094 120.736 15.753 -99.200 -91.000 TRP6 352 1.020 189.448 120.699 13.408 -99.200 -91.000 TYR 360 0.840 180.712 105.042 12.296 -99.200 -91.000 PHE 363 1.000 185.946 115.028 16.024 -99.200 -91.000 TRP 367 1.040 190.504 131.100 11.388 -99.200 -91.000 TRP6 367 1.020 192.558 130.458 10.412 -99.200 -91.000 HIS 374 0.900 189.510 115.118 3.898 -99.200 -91.000 TYR 378 0.840 190.898 106.312 1.014 -99.200 -91.000 TYR 384 0.840 192.779 122.127 6.382 -99.200 -91.000 TYR 391 0.840 182.718 111.747 -0.449 -99.200 -91.000 TRP 392 1.040 180.514 105.408 5.116 -99.200 -91.000 TRP6 392 1.020 180.441 103.046 5.229 -99.200 -91.000 TRP 396 1.040 187.112 111.316 11.756 -99.200 -91.000 TRP6 396 1.020 189.165 110.254 11.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upsA1 ALA 17 HA -0.00 -0.00 0.17 -0.75 4.34 3.76 1upsA1 ALA 17 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 1upsA1 LYS 18 H 0.03 0.19 0.11 -0.55 8.42 8.20 1upsA1 LYS 18 HA 0.04 0.18 0.68 -0.75 4.32 4.47 1upsA1 LYS 18 HB2 0.05 0.02 0.07 -0.04 1.87 1.97 1upsA1 LYS 18 HB3 0.08 -0.06 0.09 -0.04 1.79 1.86 1upsA1 LYS 18 HG2 0.06 0.01 -0.01 -0.04 1.46 1.48 1upsA1 LYS 18 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 1upsA1 LYS 18 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1upsA1 LYS 18 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.66 1upsA1 LYS 18 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1upsA1 LYS 18 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1upsA1 ASP 19 H 0.02 0.04 -0.09 -0.55 8.40 7.82 1upsA1 ASP 19 HA -0.07 0.04 0.61 -0.75 4.63 4.46 1upsA1 ASP 19 HB2 0.01 -0.01 -0.05 -0.04 2.71 2.62 1upsA1 ASP 19 HB3 0.04 0.12 -0.05 -0.04 2.70 2.78 1upsA1 PHE 20 H -0.20 0.60 0.27 -0.55 8.34 8.45 1upsA1 PHE 20 HA -0.08 0.15 0.68 -0.75 4.62 4.61 1upsA1 PHE 20 HB2 -0.25 0.00 0.18 -0.04 3.15 3.04 1upsA1 PHE 20 HB3 -0.21 -0.13 0.07 -0.04 3.06 2.76 1upsA1 PHE 20 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.12 1upsA1 PHE 20 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 1upsA1 PHE 20 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1upsA1 PRO 21 HA -0.12 -0.02 0.24 -0.51 4.44 4.03 1upsA1 PRO 21 HB2 -0.19 0.12 -0.13 -0.04 2.28 2.03 1upsA1 PRO 21 HB3 -0.18 -0.01 0.04 -0.04 2.02 1.84 1upsA1 PRO 21 HG2 -0.67 0.00 0.01 -0.04 2.03 1.33 1upsA1 PRO 21 HG3 -0.36 0.03 0.04 -0.04 2.03 1.70 1upsA1 PRO 21 HD2 -1.72 0.04 0.17 -0.04 3.68 2.12 1upsA1 PRO 21 HD3 -0.42 0.26 0.19 -0.04 3.65 3.63 1upsA1 ALA 22 H -0.02 0.05 0.08 -0.55 8.40 7.97 1upsA1 ALA 22 HA 0.21 -0.02 0.43 -0.75 4.34 4.21 1upsA1 ALA 22 HB3 0.12 0.01 0.04 -0.04 1.41 1.53 1upsA1 ASN 23 H 0.31 0.02 0.07 -0.55 8.53 8.37 1upsA1 ASN 23 HA 0.06 0.13 0.54 -0.75 4.76 4.73 1upsA1 ASN 23 HB2 0.28 -0.08 -0.02 -0.04 2.88 3.03 1upsA1 ASN 23 HB3 0.07 0.13 -0.04 -0.04 2.79 2.91 1upsA1 ASN 23 HD21 0.16 -0.05 -0.10 -0.04 7.03 6.99 1upsA1 ASN 23 HD22 0.24 -0.02 -0.10 -0.04 7.74 7.82 1upsA1 PRO 24 HA -0.01 0.06 0.52 -0.51 4.44 4.50 1upsA1 PRO 24 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1upsA1 PRO 24 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1upsA1 PRO 24 HG2 -0.07 0.13 0.04 -0.04 2.03 2.09 1upsA1 PRO 24 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 1upsA1 PRO 24 HD2 -0.03 0.06 0.15 -0.04 3.68 3.81 1upsA1 PRO 24 HD3 -0.02 0.17 0.13 -0.04 3.65 3.90 1upsA1 ILE 25 H 0.00 0.09 0.10 -0.55 8.25 7.89 1upsA1 ILE 25 HA 0.11 0.12 0.39 -0.75 4.18 4.05 1upsA1 ILE 25 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 1upsA1 ILE 25 HG12 -0.18 0.01 -0.03 -0.04 1.49 1.26 1upsA1 ILE 25 HG13 -0.11 0.04 -0.02 -0.04 1.21 1.08 1upsA1 ILE 25 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1upsA1 ILE 25 HD13 -0.10 -0.00 -0.01 -0.04 0.88 0.73 1upsA1 GLU 26 H 0.06 0.02 -0.12 -0.55 8.60 8.02 1upsA1 GLU 26 HA 0.24 0.11 0.71 -0.75 4.29 4.60 1upsA1 LYS 27 H 0.03 0.21 0.02 -0.55 8.42 8.12 1upsA1 LYS 27 HA -0.33 0.15 0.74 -0.75 4.32 4.12 1upsA1 LYS 27 HB2 -1.70 0.10 -0.19 -0.04 1.87 0.04 1upsA1 LYS 27 HB3 -1.05 -0.08 -0.04 -0.04 1.79 0.58 1upsA1 LYS 27 HG2 -0.62 0.12 -0.29 -0.04 1.46 0.63 1upsA1 LYS 27 HG3 -0.85 0.02 -0.08 -0.04 1.46 0.51 1upsA1 LYS 27 HD2 -2.41 0.00 -0.15 -0.04 1.69 -0.91 1upsA1 LYS 27 HD3 -2.01 -0.04 -0.18 -0.04 1.68 -0.60 1upsA1 LYS 27 HE2 -1.24 0.02 -0.12 -0.04 2.99 1.62 1upsA1 LYS 27 HE3 -2.35 -0.03 -0.14 -0.04 2.99 0.43 1upsA1 ALA 28 H -0.14 0.17 0.06 -0.55 8.40 7.94 1upsA1 ALA 28 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 1upsA1 ALA 28 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1upsA1 GLY 29 H -0.01 0.13 0.22 -0.55 8.43 8.23 1upsA1 GLY 29 HA2 -0.08 -0.02 0.37 -0.51 4.01 3.77 1upsA1 GLY 29 HA3 -0.08 0.13 0.55 -0.51 4.01 4.09 1upsA1 TYR 30 H 0.10 0.49 -0.04 -0.55 8.29 8.29 1upsA1 TYR 30 HA -0.02 0.10 0.99 -0.75 4.56 4.87 1upsA1 TYR 30 HB2 -0.23 0.07 -0.15 -0.04 3.06 2.71 1upsA1 TYR 30 HB3 0.12 -0.04 -0.13 -0.04 2.98 2.89 1upsA1 TYR 30 HD2 -0.05 0.08 -0.58 -0.04 7.15 6.56 1upsA1 TYR 30 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 1upsA1 LYS 31 H 0.23 0.71 0.32 -0.55 8.42 9.12 1upsA1 LYS 31 HA 0.17 0.12 0.92 -0.75 4.32 4.77 1upsA1 LEU 32 H 0.16 0.12 0.14 -0.55 8.37 8.24 1upsA1 LEU 32 HA -0.20 0.08 0.64 -0.75 4.35 4.12 1upsA1 LEU 32 HB2 -0.02 0.07 0.10 -0.04 1.64 1.76 1upsA1 LEU 32 HB3 -0.06 -0.04 0.13 -0.04 1.64 1.63 1upsA1 LEU 32 HG -0.32 -0.04 -0.26 -0.04 1.64 0.99 1upsA1 LEU 32 HD13 -0.97 0.07 0.02 -0.04 0.93 0.01 1upsA1 LEU 32 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.53 1upsA1 ASP 33 H -0.15 0.72 0.57 -0.55 8.40 8.99 1upsA1 ASP 33 HA 0.00 0.14 0.84 -0.75 4.63 4.86 1upsA1 ASP 33 HB2 0.07 -0.03 -0.01 -0.04 2.71 2.70 1upsA1 ASP 33 HB3 0.07 0.02 -0.04 -0.04 2.70 2.71 1upsA1 PHE 34 H -0.23 0.35 0.32 -0.55 8.34 8.23 1upsA1 PHE 34 HA -0.36 0.14 0.67 -0.75 4.62 4.32 1upsA1 PHE 34 HB2 -1.39 0.12 -0.10 -0.04 3.15 1.73 1upsA1 PHE 34 HB3 -0.78 -0.09 0.02 -0.04 3.06 2.16 1upsA1 PHE 34 HD2 -0.41 0.00 -0.16 -0.04 7.28 6.67 1upsA1 PHE 34 HE2 -0.13 0.01 -0.11 -0.04 7.38 7.11 1upsA1 PHE 34 HZ -0.49 -0.04 -0.11 -0.04 7.32 6.63 1upsA1 SER 35 H -0.95 0.30 0.20 -0.55 8.46 7.45 1upsA1 SER 35 HA -0.52 0.30 0.52 -0.75 4.49 4.03 1upsA1 SER 35 HB2 -0.38 0.03 0.10 -0.04 3.95 3.66 1upsA1 SER 35 HB3 -0.44 0.06 0.06 -0.04 3.93 3.57 1upsA1 ASP 36 H -0.37 0.73 0.31 -0.55 8.40 8.52 1upsA1 ASP 36 HA -0.38 0.08 0.57 -0.75 4.63 4.14 1upsA1 ASP 36 HB2 -0.15 0.08 0.05 -0.04 2.71 2.66 1upsA1 ASP 36 HB3 -0.88 0.01 0.19 -0.04 2.70 1.97 1upsA1 GLU 37 H -0.23 0.15 0.10 -0.55 8.60 8.07 1upsA1 GLU 37 HA -0.05 0.20 0.81 -0.75 4.29 4.50 1upsA1 GLU 37 HB2 -0.09 -0.07 0.09 -0.04 2.09 1.98 1upsA1 GLU 37 HB3 -0.04 0.12 0.17 -0.04 1.99 2.19 1upsA1 GLU 37 HG2 -0.19 -0.09 -0.04 -0.04 2.34 1.98 1upsA1 GLU 37 HG3 -0.13 0.01 0.01 -0.04 2.34 2.20 1upsA1 PHE 38 H -0.24 -0.10 -0.23 -0.55 8.34 7.22 1upsA1 PHE 38 HA 0.15 -0.12 0.22 -0.75 4.62 4.11 1upsA1 PHE 38 HB2 0.04 0.48 -0.29 -0.04 3.15 3.34 1upsA1 PHE 38 HB3 0.16 -0.13 0.06 -0.04 3.06 3.11 1upsA1 PHE 38 HD2 0.06 0.02 -0.27 -0.04 7.28 7.05 1upsA1 PHE 38 HE2 -0.34 -0.01 -0.14 -0.04 7.38 6.85 1upsA1 PHE 38 HZ -0.45 0.00 -0.07 -0.04 7.32 6.77 1upsA1 ASN 39 H 0.00 -0.05 -0.21 -0.55 8.53 7.73 1upsA1 ASN 39 HA 0.09 0.18 0.59 -0.75 4.76 4.86 1upsA1 ASN 39 HB2 -0.05 0.00 0.03 -0.04 2.88 2.83 1upsA1 ASN 39 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 1upsA1 ASN 39 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.97 1upsA1 ASN 39 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 1upsA1 GLY 40 H -0.39 -0.08 -0.23 -0.55 8.43 7.19 1upsA1 GLY 40 HA2 -1.30 0.05 0.11 -0.51 4.01 2.36 1upsA1 GLY 40 HA3 -0.73 0.13 0.30 -0.51 4.01 3.20 1upsA1 PRO 41 HA -0.13 0.08 0.31 -0.51 4.44 4.19 1upsA1 PRO 41 HB2 0.04 0.02 0.11 -0.04 2.28 2.41 1upsA1 PRO 41 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1upsA1 PRO 41 HG2 -0.02 0.01 -0.04 -0.04 2.03 1.94 1upsA1 PRO 41 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1upsA1 PRO 41 HD2 -0.08 0.03 0.08 -0.04 3.68 3.67 1upsA1 PRO 41 HD3 -0.06 0.16 0.38 -0.04 3.65 4.08 1upsA1 THR 42 H -0.24 0.19 -0.06 -0.55 8.28 7.62 1upsA1 THR 42 HA 0.17 0.26 1.01 -0.75 4.39 5.08 1upsA1 THR 42 HB 0.09 0.05 0.05 -0.04 4.32 4.47 1upsA1 THR 42 HG23 0.02 0.01 -0.15 -0.04 1.22 1.07 1upsA1 LEU 43 H 0.38 0.18 0.07 -0.55 8.37 8.45 1upsA1 LEU 43 HA 0.38 0.02 0.42 -0.75 4.35 4.41 1upsA1 LEU 43 HB2 0.23 0.04 0.01 -0.04 1.64 1.88 1upsA1 LEU 43 HB3 0.23 0.01 0.01 -0.04 1.64 1.85 1upsA1 LEU 43 HG 0.32 0.05 -0.31 -0.04 1.64 1.66 1upsA1 LEU 43 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1upsA1 LEU 43 HD23 -0.05 0.01 -0.24 -0.04 0.89 0.57 1upsA1 ASP 44 H 0.32 0.12 0.15 -0.55 8.40 8.45 1upsA1 ASP 44 HA 0.13 0.10 0.55 -0.75 4.63 4.65 1upsA1 ASP 44 HB2 0.12 0.05 0.17 -0.04 2.71 3.01 1upsA1 ASP 44 HB3 0.29 -0.01 0.25 -0.04 2.70 3.19 1upsA1 ARG 45 H 0.12 0.23 0.23 -0.55 8.46 8.49 1upsA1 ARG 45 HA 0.17 0.34 0.44 -0.75 4.34 4.54 1upsA1 ARG 45 HB2 0.05 -0.03 0.11 -0.04 1.90 2.00 1upsA1 ARG 45 HB3 -0.03 0.03 0.16 -0.04 1.80 1.91 1upsA1 ARG 45 HG2 0.10 0.03 -0.05 -0.04 1.67 1.71 1upsA1 ARG 45 HG3 0.10 0.14 0.06 -0.04 1.67 1.94 1upsA1 ARG 45 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1upsA1 ARG 45 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1upsA1 GLU 46 H 0.16 -0.01 -0.31 -0.55 8.60 7.89 1upsA1 GLU 46 HA 0.34 0.18 0.75 -0.75 4.29 4.81 1upsA1 GLU 46 HB2 0.10 -0.06 0.04 -0.04 2.09 2.14 1upsA1 GLU 46 HB3 0.13 0.08 0.10 -0.04 1.99 2.26 1upsA1 GLU 46 HG2 0.10 -0.09 -0.01 -0.04 2.34 2.29 1upsA1 GLU 46 HG3 0.08 0.00 0.03 -0.04 2.34 2.41 1upsA1 LYS 47 H 0.24 0.28 -0.17 -0.55 8.42 8.22 1upsA1 LYS 47 HA -0.01 0.27 0.90 -0.75 4.32 4.73 1upsA1 LYS 47 HB2 -0.01 0.02 0.11 -0.04 1.87 1.94 1upsA1 LYS 47 HB3 -0.43 -0.03 -0.01 -0.04 1.79 1.28 1upsA1 LYS 47 HG2 0.06 0.14 -0.07 -0.04 1.46 1.55 1upsA1 LYS 47 HG3 0.04 -0.15 -0.16 -0.04 1.46 1.15 1upsA1 LYS 47 HD2 -0.01 -0.12 0.08 -0.04 1.69 1.60 1upsA1 LYS 47 HD3 -0.33 0.01 0.00 -0.04 1.68 1.32 1upsA1 LYS 47 HE2 -0.35 0.02 0.08 -0.04 2.99 2.69 1upsA1 LYS 47 HE3 -0.11 -0.06 0.03 -0.04 2.99 2.81 1upsA1 TRP 48 H 0.41 0.31 0.19 -0.55 7.97 8.33 1upsA1 TRP 48 HA 0.42 0.30 1.02 -0.75 4.62 5.60 1upsA1 TRP 48 HB2 0.15 -0.08 -0.11 -0.04 3.23 3.15 1upsA1 TRP 48 HB3 0.12 0.06 -0.06 -0.04 3.23 3.30 1upsA1 TRP 48 HD1 0.23 -0.06 0.01 -0.04 7.22 7.36 1upsA1 TRP 48 HE1 0.15 -0.05 -0.04 -0.04 10.20 10.22 1upsA1 TRP 48 HE3 0.15 0.02 -0.54 -0.04 7.59 7.19 1upsA1 TRP 48 HZ2 0.40 -0.02 -0.09 -0.04 7.44 7.69 1upsA1 TRP 48 HZ3 0.17 0.03 -0.21 -0.04 7.13 7.07 1upsA1 TRP 48 HH2 0.25 -0.01 -0.12 -0.04 7.19 7.27 1upsA1 THR 49 H 0.44 0.66 0.40 -0.55 8.28 9.23 1upsA1 THR 49 HA 0.03 0.16 0.78 -0.75 4.39 4.61 1upsA1 THR 49 HB -0.30 0.05 0.03 -0.04 4.32 4.05 1upsA1 THR 49 HG23 0.12 0.02 0.10 -0.04 1.22 1.42 1upsA1 ASP 50 H 0.13 0.17 0.09 -0.55 8.40 8.24 1upsA1 ASP 50 HA -0.05 0.28 1.04 -0.75 4.63 5.15 1upsA1 ASP 50 HB2 0.02 0.03 0.25 -0.04 2.71 2.97 1upsA1 ASP 50 HB3 -0.10 -0.04 0.01 -0.04 2.70 2.53 1upsA1 TYR 51 H 0.20 0.12 -0.32 -0.55 8.29 7.75 1upsA1 TYR 51 HA 0.08 0.35 0.87 -0.75 4.56 5.11 1upsA1 TYR 51 HB2 0.03 -0.10 -0.03 -0.04 3.06 2.91 1upsA1 TYR 51 HB3 0.08 0.07 -0.15 -0.04 2.98 2.94 1upsA1 TYR 51 HD2 0.03 -0.00 -0.14 -0.04 7.15 7.00 1upsA1 TYR 51 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1upsA1 TYR 52 H 0.28 0.63 0.16 -0.55 8.29 8.82 1upsA1 TYR 52 HA -0.08 0.03 0.51 -0.75 4.56 4.27 1upsA1 TYR 52 HB2 -0.21 -0.02 -0.04 -0.04 3.06 2.75 1upsA1 TYR 52 HB3 -0.17 0.09 0.12 -0.04 2.98 2.98 1upsA1 TYR 52 HD2 -1.03 0.00 -0.09 -0.04 7.15 5.98 1upsA1 TYR 52 HE2 -0.45 -0.02 -0.16 -0.04 6.85 6.18 1upsA1 LEU 53 H 0.09 0.15 0.08 -0.55 8.37 8.14 1upsA1 LEU 53 HA 0.06 -0.00 0.30 -0.75 4.35 3.95 1upsA1 LEU 53 HB2 -0.04 0.05 -0.14 -0.04 1.64 1.46 1upsA1 LEU 53 HB3 -0.11 0.00 0.09 -0.04 1.64 1.59 1upsA1 LEU 53 HG 0.02 -0.06 -0.06 -0.04 1.64 1.50 1upsA1 LEU 53 HD13 0.48 0.03 -0.06 -0.04 0.93 1.34 1upsA1 LEU 53 HD23 0.41 0.04 -0.05 -0.04 0.89 1.26 1upsA1 PRO 54 HA 0.15 0.16 0.24 -0.51 4.44 4.48 1upsA1 PRO 54 HB2 -0.06 0.03 -0.05 -0.04 2.28 2.17 1upsA1 PRO 54 HB3 0.08 0.07 -0.02 -0.04 2.02 2.12 1upsA1 PRO 54 HG2 0.03 -0.01 -0.07 -0.04 2.03 1.93 1upsA1 PRO 54 HG3 -0.00 0.04 -0.09 -0.04 2.03 1.93 1upsA1 PRO 54 HD2 0.10 0.03 -0.01 -0.04 3.68 3.76 1upsA1 PRO 54 HD3 0.14 0.14 -0.66 -0.04 3.65 3.23 1upsA1 HIS 55 H -0.08 0.05 -0.41 -0.55 8.41 7.43 1upsA1 HIS 55 HA -0.13 0.21 0.43 -0.75 4.63 4.39 1upsA1 HIS 55 HB2 -0.58 -0.12 0.07 -0.04 3.26 2.58 1upsA1 HIS 55 HB3 -0.30 0.01 -0.04 -0.04 3.20 2.83 1upsA1 HIS 55 HD2 -2.53 -0.09 -0.22 -0.04 6.97 4.08 1upsA1 HIS 55 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.60 1upsA1 TRP 56 H -0.44 0.50 -0.27 -0.55 7.97 7.21 1upsA1 TRP 56 HA -0.11 0.14 0.61 -0.75 4.62 4.51 1upsA1 TRP 56 HB2 0.00 0.12 0.00 -0.04 3.23 3.32 1upsA1 TRP 56 HB3 -0.22 -0.08 0.05 -0.04 3.23 2.93 1upsA1 TRP 56 HD1 0.20 0.04 -0.01 -0.04 7.22 7.40 1upsA1 TRP 56 HE1 0.08 0.35 -0.04 -0.04 10.20 10.54 1upsA1 TRP 56 HE3 -0.33 0.23 -0.14 -0.04 7.59 7.31 1upsA1 TRP 56 HZ2 -0.12 0.06 -0.96 -0.04 7.44 6.37 1upsA1 TRP 56 HZ3 -0.39 -0.02 -0.34 -0.04 7.13 6.34 1upsA1 TRP 56 HH2 0.20 0.00 -0.18 -0.04 7.19 7.17 1upsA1 CYS 57 H 0.10 0.47 -0.35 -0.55 8.50 8.18 1upsA1 CYS 57 HA 0.07 0.03 0.58 -0.75 4.58 4.50 1upsA1 CYS 57 HB2 0.02 0.02 -0.16 -0.04 2.97 2.82 1upsA1 CYS 57 HB3 -0.04 -0.03 -0.07 -0.04 2.97 2.79 1upsA1 LYS 58 H -0.08 0.08 0.10 -0.55 8.42 7.96 1upsA1 LYS 58 HA -0.90 0.09 0.28 -0.75 4.32 3.04 1upsA1 ASP 59 H -0.10 0.04 -0.06 -0.55 8.40 7.74 1upsA1 ASP 59 HA -0.09 0.30 0.97 -0.75 4.63 5.06 1upsA1 ASP 59 HB2 -0.04 0.05 0.07 -0.04 2.71 2.75 1upsA1 ASP 59 HB3 -0.04 -0.02 0.15 -0.04 2.70 2.76 1upsA1 PRO 60 HA 0.07 0.12 0.37 -0.51 4.44 4.49 1upsA1 PRO 60 HB2 -0.12 -0.04 0.01 -0.04 2.28 2.09 1upsA1 PRO 60 HB3 -0.06 0.22 0.09 -0.04 2.02 2.23 1upsA1 PRO 60 HG2 -0.08 -0.04 0.02 -0.04 2.03 1.89 1upsA1 PRO 60 HG3 -0.11 0.07 0.03 -0.04 2.03 1.99 1upsA1 PRO 60 HD2 -0.06 0.01 0.23 -0.04 3.68 3.82 1upsA1 PRO 60 HD3 -0.13 0.46 0.06 -0.04 3.65 4.00 1upsA1 GLU 61 H 0.05 0.09 -0.31 -0.55 8.60 7.89 1upsA1 GLU 61 HA 0.33 0.09 0.43 -0.75 4.29 4.39 1upsA1 GLU 61 HB2 0.06 -0.02 0.05 -0.04 2.09 2.13 1upsA1 GLU 61 HB3 0.08 0.05 0.02 -0.04 1.99 2.10 1upsA1 GLU 61 HG2 0.05 -0.01 0.03 -0.04 2.34 2.36 1upsA1 GLU 61 HG3 0.07 0.02 0.03 -0.04 2.34 2.41 1upsA1 SER 62 H 0.08 0.24 -0.22 -0.55 8.46 8.02 1upsA1 SER 62 HA 0.08 0.02 0.48 -0.75 4.49 4.31 1upsA1 SER 62 HB2 0.05 0.18 0.05 -0.04 3.95 4.19 1upsA1 SER 62 HB3 0.03 -0.15 0.11 -0.04 3.93 3.87 1upsA1 ALA 63 H 0.25 0.30 -0.40 -0.55 8.40 8.00 1upsA1 ALA 63 HA 0.46 0.10 0.54 -0.75 4.34 4.69 1upsA1 ALA 63 HB3 0.48 0.01 0.13 -0.04 1.41 1.99 1upsA1 LYS 64 H 0.10 0.33 -0.33 -0.55 8.42 7.96 1upsA1 LYS 64 HA -0.49 0.09 0.75 -0.75 4.32 3.92 1upsA1 LYS 64 HB2 -0.25 -0.06 0.19 -0.04 1.87 1.72 1upsA1 LYS 64 HB3 -0.11 0.01 0.12 -0.04 1.79 1.76 1upsA1 LYS 64 HG2 -0.22 0.18 0.03 -0.04 1.46 1.41 1upsA1 LYS 64 HG3 -0.67 0.06 0.21 -0.04 1.46 1.02 1upsA1 LYS 64 HD2 -0.22 -0.07 0.05 -0.04 1.69 1.41 1upsA1 LYS 64 HD3 -0.10 -0.02 0.05 -0.04 1.68 1.56 1upsA1 LYS 64 HE2 -0.05 -0.05 0.05 -0.04 2.99 2.90 1upsA1 LYS 64 HE3 -0.12 0.08 0.08 -0.04 2.99 2.99 1upsA1 ALA 65 H -0.18 0.57 0.44 -0.55 8.40 8.68 1upsA1 ALA 65 HA -0.07 0.06 0.70 -0.75 4.34 4.28 1upsA1 ALA 65 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1upsA1 ASN 66 H -0.16 0.18 0.33 -0.55 8.53 8.34 1upsA1 ASN 66 HA -0.35 0.16 0.89 -0.75 4.76 4.71 1upsA1 ASN 66 HB2 -0.46 0.18 0.25 -0.04 2.88 2.82 1upsA1 ASN 66 HB3 -0.91 -0.04 0.08 -0.04 2.79 1.88 1upsA1 ASN 66 HD21 -0.06 0.02 0.02 -0.04 7.03 6.96 1upsA1 ASN 66 HD22 -0.09 -0.05 0.10 -0.04 7.74 7.66 1upsA1 TYR 67 H -0.64 0.33 0.22 -0.55 8.29 7.65 1upsA1 TYR 67 HA -0.32 0.19 0.67 -0.75 4.56 4.35 1upsA1 TYR 67 HB2 -0.38 0.04 -0.07 -0.04 3.06 2.61 1upsA1 TYR 67 HB3 -0.30 0.05 -0.12 -0.04 2.98 2.57 1upsA1 TYR 67 HD2 -0.34 0.01 -0.46 -0.04 7.15 6.31 1upsA1 TYR 67 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.77 1upsA1 ARG 68 H 0.03 0.67 0.31 -0.55 8.46 8.93 1upsA1 ARG 68 HA 0.01 0.11 0.46 -0.75 4.34 4.17 1upsA1 ARG 68 HB2 0.07 0.00 0.15 -0.04 1.90 2.08 1upsA1 ARG 68 HB3 0.13 0.04 0.03 -0.04 1.80 1.96 1upsA1 ARG 68 HG2 0.12 0.05 -0.06 -0.04 1.67 1.74 1upsA1 ARG 68 HG3 0.02 -0.00 -0.32 -0.04 1.67 1.32 1upsA1 ARG 68 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.09 1upsA1 ARG 68 HD3 -0.15 -0.02 -0.10 -0.04 3.22 2.90 1upsA1 PHE 69 H 0.24 0.21 0.16 -0.55 8.34 8.41 1upsA1 PHE 69 HA 0.01 0.37 0.97 -0.75 4.62 5.22 1upsA1 PHE 69 HB2 0.04 -0.08 0.07 -0.04 3.15 3.15 1upsA1 PHE 69 HB3 0.04 0.16 -0.25 -0.04 3.06 2.96 1upsA1 PHE 69 HD2 0.08 0.26 -0.39 -0.04 7.28 7.19 1upsA1 PHE 69 HE2 0.24 -0.05 -0.28 -0.04 7.38 7.25 1upsA1 PHE 69 HZ 0.05 -0.08 -0.28 -0.04 7.32 6.97 1upsA1 GLU 70 H 0.08 0.68 0.14 -0.55 8.60 8.94 1upsA1 GLU 70 HA 0.07 0.07 0.77 -0.75 4.29 4.44 1upsA1 GLU 70 HB2 0.02 0.02 -0.22 -0.04 2.09 1.88 1upsA1 GLU 70 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 1upsA1 GLU 70 HG2 0.03 0.03 -0.22 -0.04 2.34 2.13 1upsA1 GLU 70 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1upsA1 ASN 71 H 0.05 0.15 0.11 -0.55 8.53 8.29 1upsA1 ASN 71 HA 0.03 0.02 0.33 -0.75 4.76 4.39 1upsA1 ASN 71 HB2 0.04 -0.04 -0.13 -0.04 2.88 2.70 1upsA1 ASN 71 HB3 0.06 0.16 -0.14 -0.04 2.79 2.83 1upsA1 ASN 71 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1upsA1 ASN 71 HD22 0.10 0.03 -0.00 -0.04 7.74 7.82 1upsA1 GLY 72 H 0.06 0.04 -0.14 -0.55 8.43 7.85 1upsA1 GLY 72 HA2 0.07 -0.01 0.30 -0.51 4.01 3.85 1upsA1 GLY 72 HA3 0.02 0.03 0.45 -0.51 4.01 4.01 1upsA1 SER 73 H 0.09 0.16 -0.39 -0.55 8.46 7.78 1upsA1 SER 73 HA 0.08 0.37 0.96 -0.75 4.49 5.15 1upsA1 SER 73 HB2 0.05 0.09 -0.10 -0.04 3.95 3.95 1upsA1 SER 73 HB3 -0.04 -0.11 -0.24 -0.04 3.93 3.50 1upsA1 LEU 74 H -0.25 0.52 0.28 -0.55 8.37 8.38 1upsA1 LEU 74 HA -0.72 0.12 0.86 -0.75 4.35 3.85 1upsA1 LEU 74 HB2 -0.95 -0.05 0.08 -0.04 1.64 0.68 1upsA1 LEU 74 HB3 -1.20 0.01 0.20 -0.04 1.64 0.61 1upsA1 LEU 74 HG -0.70 -0.05 -0.34 -0.04 1.64 0.51 1upsA1 LEU 74 HD13 -0.89 0.02 -0.12 -0.04 0.93 -0.10 1upsA1 LEU 74 HD23 -1.07 -0.01 -0.07 -0.04 0.89 -0.31 1upsA1 VAL 75 H -0.37 0.79 0.27 -0.55 8.24 8.38 1upsA1 VAL 75 HA -0.22 0.47 1.07 -0.75 4.13 4.70 1upsA1 VAL 75 HB -0.03 -0.11 0.03 -0.04 2.12 1.97 1upsA1 VAL 75 HG13 0.04 0.01 -0.21 -0.04 0.97 0.76 1upsA1 VAL 75 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.61 1upsA1 GLU 76 H -0.26 0.20 0.03 -0.55 8.60 8.02 1upsA1 GLU 76 HA -0.06 0.12 0.83 -0.75 4.29 4.42 1upsA1 GLU 76 HB2 0.21 -0.07 0.05 -0.04 2.09 2.24 1upsA1 GLU 76 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 1upsA1 GLU 76 HG2 -0.27 0.01 -0.08 -0.04 2.34 1.96 1upsA1 GLU 76 HG3 -0.39 -0.06 -0.10 -0.04 2.34 1.75 1upsA1 TYR 77 H -0.21 0.60 0.27 -0.55 8.29 8.40 1upsA1 TYR 77 HA 0.07 0.39 0.94 -0.75 4.56 5.21 1upsA1 TYR 77 HB2 0.06 -0.02 -0.15 -0.04 3.06 2.90 1upsA1 TYR 77 HB3 0.02 0.03 -0.35 -0.04 2.98 2.64 1upsA1 TYR 77 HD2 -0.00 0.06 -0.35 -0.04 7.15 6.82 1upsA1 TYR 77 HE2 -0.06 -0.01 -0.29 -0.04 6.85 6.45 1upsA1 ILE 78 H 0.26 0.61 0.27 -0.55 8.25 8.84 1upsA1 ILE 78 HA 0.12 0.15 0.87 -0.75 4.18 4.56 1upsA1 ILE 78 HB 0.32 -0.08 0.10 -0.04 1.89 2.18 1upsA1 ILE 78 HG12 0.05 0.03 -0.23 -0.04 1.49 1.30 1upsA1 ILE 78 HG13 0.09 -0.02 -0.30 -0.04 1.21 0.94 1upsA1 ILE 78 HG23 0.26 0.05 -0.15 -0.04 0.93 1.06 1upsA1 ILE 78 HD13 0.08 0.04 -0.40 -0.04 0.88 0.56 1upsA1 THR 79 H 0.13 0.17 0.09 -0.55 8.28 8.11 1upsA1 THR 79 HA 0.18 0.15 0.75 -0.75 4.39 4.71 1upsA1 THR 79 HB -0.07 -0.07 0.09 -0.04 4.32 4.22 1upsA1 THR 79 HG23 0.21 0.04 -0.05 -0.04 1.22 1.37 1upsA1 GLU 80 H -0.49 0.15 0.14 -0.55 8.60 7.85 1upsA1 GLU 80 HA -2.91 0.14 0.33 -0.75 4.29 1.09 1upsA1 GLU 80 HB2 -1.44 0.00 0.09 -0.04 2.09 0.70 1upsA1 GLU 80 HB3 -0.65 -0.03 0.04 -0.04 1.99 1.32 1upsA1 GLU 80 HG2 -0.62 0.02 -0.08 -0.04 2.34 1.62 1upsA1 GLU 80 HG3 -1.44 0.04 0.03 -0.04 2.34 0.93 1upsA1 ASP 81 H -0.32 -0.03 -0.27 -0.55 8.40 7.23 1upsA1 ASP 81 HA -0.22 0.26 0.78 -0.75 4.63 4.70 1upsA1 ASP 81 HB2 -0.11 0.03 0.11 -0.04 2.71 2.70 1upsA1 ASP 81 HB3 -0.16 -0.01 -0.02 -0.04 2.70 2.46 1upsA1 GLN 82 H -0.19 0.34 -0.43 -0.55 8.47 7.64 1upsA1 GLN 82 HA -0.03 -0.01 0.46 -0.75 4.36 4.02 1upsA1 GLN 82 HB2 -0.00 -0.29 0.15 -0.04 2.15 1.97 1upsA1 GLN 82 HB3 0.02 0.09 0.05 -0.04 2.02 2.14 1upsA1 GLN 82 HG2 0.06 0.22 -0.08 -0.04 2.40 2.56 1upsA1 GLN 82 HG3 0.01 -0.01 0.12 -0.04 2.39 2.48 1upsA1 GLN 82 HE21 -0.01 -0.07 -0.14 -0.04 6.97 6.72 1upsA1 GLN 82 HE22 0.06 0.13 -0.02 -0.04 7.69 7.82 1upsA1 LYS 83 H 0.01 0.06 0.18 -0.55 8.42 8.12 1upsA1 LYS 83 HA 0.01 0.15 0.71 -0.75 4.32 4.44 1upsA1 LYS 83 HB2 0.03 0.02 0.10 -0.04 1.87 1.97 1upsA1 LYS 83 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1upsA1 LYS 83 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1upsA1 LYS 83 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 1upsA1 LYS 83 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1upsA1 LYS 83 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1upsA1 LYS 83 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1upsA1 LYS 83 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1upsA1 PRO 84 HA 0.16 0.17 0.34 -0.51 4.44 4.60 1upsA1 PRO 84 HB2 -0.03 -0.13 -0.04 -0.04 2.28 2.04 1upsA1 PRO 84 HB3 0.04 0.14 0.01 -0.04 2.02 2.16 1upsA1 PRO 84 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1upsA1 PRO 84 HG3 0.05 0.10 0.04 -0.04 2.03 2.18 1upsA1 PRO 84 HD2 0.01 0.02 0.18 -0.04 3.68 3.86 1upsA1 PRO 84 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 1upsA1 TRP 85 H 0.40 0.35 0.23 -0.55 7.97 8.41 1upsA1 TRP 85 HA 0.09 0.44 0.29 -0.75 4.62 4.69 1upsA1 TRP 85 HB2 0.21 0.00 0.09 -0.04 3.23 3.49 1upsA1 TRP 85 HB3 0.15 -0.03 0.16 -0.04 3.23 3.47 1upsA1 TRP 85 HD1 0.20 0.15 -0.25 -0.04 7.22 7.28 1upsA1 TRP 85 HE1 0.26 -0.03 -0.15 -0.04 10.20 10.24 1upsA1 TRP 85 HE3 0.13 0.03 -0.16 -0.04 7.59 7.54 1upsA1 TRP 85 HZ2 0.15 -0.03 -0.14 -0.04 7.44 7.38 1upsA1 TRP 85 HZ3 -0.02 0.18 -0.18 -0.04 7.13 7.06 1upsA1 TRP 85 HH2 0.33 -0.03 -0.12 -0.04 7.19 7.33 1upsA1 CYS 86 H -0.64 0.13 -0.37 -0.55 8.50 7.08 1upsA1 CYS 86 HA -0.33 0.13 0.58 -0.75 4.58 4.20 1upsA1 CYS 86 HB2 -2.37 0.10 -0.54 -0.04 2.97 0.11 1upsA1 CYS 86 HB3 -1.57 -0.12 0.05 -0.04 2.97 1.29 1upsA1 PRO 87 HA -0.13 0.42 0.26 -0.51 4.44 4.48 1upsA1 PRO 87 HB2 -0.08 -0.00 -0.04 -0.04 2.28 2.11 1upsA1 PRO 87 HB3 -0.06 0.06 0.03 -0.04 2.02 2.01 1upsA1 PRO 87 HG2 -0.06 0.01 0.03 -0.04 2.03 1.96 1upsA1 PRO 87 HG3 -0.06 0.14 0.00 -0.04 2.03 2.08 1upsA1 PRO 87 HD2 -0.13 0.04 0.07 -0.04 3.68 3.61 1upsA1 PRO 87 HD3 -0.13 0.36 -0.21 -0.04 3.65 3.63 1upsA1 GLU 88 H -0.20 0.09 -0.29 -0.55 8.60 7.64 1upsA1 GLU 88 HA -0.16 0.13 0.46 -0.75 4.29 3.97 1upsA1 GLU 88 HB2 -0.24 0.03 0.11 -0.04 2.09 1.94 1upsA1 GLU 88 HB3 -0.16 -0.02 0.07 -0.04 1.99 1.84 1upsA1 HIS 89 H -0.24 0.24 -0.16 -0.55 8.41 7.71 1upsA1 HIS 89 HA -0.10 0.22 0.99 -0.75 4.63 4.98 1upsA1 HIS 89 HB2 -0.20 0.03 -0.00 -0.04 3.26 3.06 1upsA1 HIS 89 HB3 -0.25 -0.06 -0.04 -0.04 3.20 2.80 1upsA1 HIS 89 HD2 -0.18 0.03 0.05 -0.04 6.97 6.83 1upsA1 HIS 89 HE1 0.09 0.13 0.07 -0.04 7.75 8.00 1upsA1 ASP 90 H -0.15 0.57 0.10 -0.55 8.40 8.37 1upsA1 ASP 90 HA 0.21 0.24 0.95 -0.75 4.63 5.27 1upsA1 ASP 90 HB2 0.20 -0.03 -0.11 -0.04 2.71 2.73 1upsA1 ASP 90 HB3 -0.03 0.02 -0.06 -0.04 2.70 2.59 1upsA1 GLY 91 H -0.03 0.23 -0.18 -0.55 8.43 7.90 1upsA1 GLY 91 HA2 -0.01 0.13 0.34 -0.51 4.01 3.96 1upsA1 GLY 91 HA3 0.03 0.00 0.36 -0.51 4.01 3.89 1upsA1 THR 92 H 0.05 0.13 0.16 -0.55 8.28 8.08 1upsA1 THR 92 HA 0.04 0.17 0.56 -0.75 4.39 4.41 1upsA1 THR 92 HB 0.07 0.04 0.19 -0.04 4.32 4.58 1upsA1 THR 92 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.16 1upsA1 VAL 93 H 0.13 0.29 -0.43 -0.55 8.24 7.68 1upsA1 VAL 93 HA 0.19 0.17 0.43 -0.75 4.13 4.17 1upsA1 VAL 93 HB 0.44 -0.04 -0.02 -0.04 2.12 2.47 1upsA1 VAL 93 HG13 0.46 -0.04 -0.27 -0.04 0.97 1.09 1upsA1 VAL 93 HG23 0.18 0.01 0.03 -0.04 0.95 1.13 1upsA1 ARG 94 H 0.22 0.51 0.31 -0.55 8.46 8.95 1upsA1 ARG 94 HA 0.29 0.11 0.92 -0.75 4.34 4.91 1upsA1 ARG 94 HB2 0.18 -0.09 0.06 -0.04 1.90 2.01 1upsA1 ARG 94 HB3 0.15 0.01 -0.07 -0.04 1.80 1.85 1upsA1 ARG 94 HG2 0.14 0.03 -0.52 -0.04 1.67 1.28 1upsA1 ARG 94 HG3 0.15 0.12 -0.28 -0.04 1.67 1.63 1upsA1 ARG 94 HD2 0.09 -0.06 -0.21 -0.04 3.22 3.01 1upsA1 ARG 94 HD3 0.06 0.16 -0.20 -0.04 3.22 3.20 1upsA1 SER 95 H 0.16 0.38 0.18 -0.55 8.46 8.63 1upsA1 SER 95 HA -0.24 0.26 0.77 -0.75 4.49 4.53 1upsA1 SER 95 HB2 -0.60 -0.00 -0.19 -0.04 3.95 3.12 1upsA1 SER 95 HB3 -0.56 -0.04 -0.10 -0.04 3.93 3.19 1upsA1 SER 96 H -0.22 0.36 0.22 -0.55 8.46 8.28 1upsA1 SER 96 HA -0.11 0.21 0.93 -0.75 4.49 4.76 1upsA1 SER 96 HB2 -0.07 -0.08 0.11 -0.04 3.95 3.87 1upsA1 SER 96 HB3 -0.11 0.07 0.16 -0.04 3.93 4.02 1upsA1 ALA 97 H -0.14 0.28 0.07 -0.55 8.40 8.07 1upsA1 ALA 97 HA -0.19 0.29 1.13 -0.75 4.34 4.82 1upsA1 ALA 97 HB3 -0.35 -0.01 -0.20 -0.04 1.41 0.82 1upsA1 ILE 98 H -0.15 0.64 0.39 -0.55 8.25 8.58 1upsA1 ILE 98 HA -0.03 0.30 0.86 -0.75 4.18 4.56 1upsA1 ILE 98 HB -0.07 0.02 0.09 -0.04 1.89 1.89 1upsA1 ILE 98 HG12 -0.49 0.07 0.10 -0.04 1.49 1.13 1upsA1 ILE 98 HG13 -0.49 -0.08 -0.06 -0.04 1.21 0.54 1upsA1 ILE 98 HG23 -0.45 -0.03 -0.12 -0.04 0.93 0.29 1upsA1 ILE 98 HD13 -1.47 -0.02 -0.08 -0.04 0.88 -0.73 1upsA1 MET 99 H 0.25 0.58 0.44 -0.55 8.47 9.19 1upsA1 MET 99 HA 0.25 0.29 1.18 -0.75 4.52 5.49 1upsA1 MET 99 HB2 -0.22 0.09 0.22 -0.04 2.15 2.20 1upsA1 MET 99 HB3 -0.66 -0.04 0.19 -0.04 2.03 1.47 1upsA1 MET 99 HG2 -0.04 0.06 -0.23 -0.04 2.63 2.37 1upsA1 MET 99 HG3 0.00 0.23 -0.12 -0.04 2.56 2.64 1upsA1 MET 99 HE3 -0.25 0.09 0.07 -0.04 2.10 1.97 1upsA1 SER 100 H 0.32 0.61 0.41 -0.55 8.46 9.25 1upsA1 SER 100 HA -0.07 0.36 0.93 -0.75 4.49 4.96 1upsA1 SER 100 HB2 -0.45 -0.00 0.36 -0.04 3.95 3.82 1upsA1 SER 100 HB3 -0.43 -0.01 0.21 -0.04 3.93 3.66 1upsA1 PHE 101 H -0.10 0.29 -0.34 -0.55 8.34 7.64 1upsA1 PHE 101 HA -0.20 0.08 0.62 -0.75 4.62 4.37 1upsA1 PHE 101 HB2 -0.03 0.07 0.08 -0.04 3.15 3.23 1upsA1 PHE 101 HB3 -0.11 0.05 -0.17 -0.04 3.06 2.79 1upsA1 PHE 101 HD2 0.03 -0.08 -0.21 -0.04 7.28 6.98 1upsA1 PHE 101 HE2 0.02 0.02 -0.22 -0.04 7.38 7.16 1upsA1 PHE 101 HZ -0.01 0.02 -0.15 -0.04 7.32 7.14 1upsA1 ASP 102 H 0.43 0.71 0.21 -0.55 8.40 9.19 1upsA1 ASP 102 HA 0.11 0.04 0.52 -0.75 4.63 4.55 1upsA1 ASP 102 HB2 0.24 0.06 -0.12 -0.04 2.71 2.84 1upsA1 ASP 102 HB3 0.35 0.02 0.11 -0.04 2.70 3.14 1upsA1 LYS 103 H 0.11 0.25 0.04 -0.55 8.42 8.28 1upsA1 LYS 103 HA 0.04 0.09 0.74 -0.75 4.32 4.44 1upsA1 LYS 103 HB2 0.14 0.01 -0.34 -0.04 1.87 1.64 1upsA1 LYS 103 HB3 0.08 -0.01 -0.10 -0.04 1.79 1.72 1upsA1 LYS 103 HG2 0.00 0.20 -0.12 -0.04 1.46 1.51 1upsA1 LYS 103 HG3 0.03 -0.07 0.07 -0.04 1.46 1.45 1upsA1 LYS 103 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.51 1upsA1 LYS 103 HD3 -0.04 0.07 -0.05 -0.04 1.68 1.61 1upsA1 LYS 103 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1upsA1 LYS 103 HE3 -0.02 -0.07 -0.06 -0.04 2.99 2.80 1upsA1 SER 104 H -0.07 0.17 0.10 -0.55 8.46 8.11 1upsA1 SER 104 HA -0.50 0.04 0.35 -0.75 4.49 3.63 1upsA1 SER 104 HB2 0.05 0.10 0.10 -0.04 3.95 4.16 1upsA1 SER 104 HB3 -0.21 0.03 -0.04 -0.04 3.93 3.67 1upsA1 TRP 105 H -0.82 0.13 0.03 -0.55 7.97 6.77 1upsA1 TRP 105 HA -0.18 0.01 0.15 -0.75 4.62 3.85 1upsA1 TRP 105 HB2 0.01 0.34 -0.53 -0.04 3.23 3.01 1upsA1 TRP 105 HB3 0.21 -0.13 -0.23 -0.04 3.23 3.04 1upsA1 TRP 105 HD1 0.01 0.26 -0.11 -0.04 7.22 7.34 1upsA1 TRP 105 HE1 0.06 0.06 -0.01 -0.04 10.20 10.27 1upsA1 TRP 105 HE3 0.43 0.01 -0.02 -0.04 7.59 7.96 1upsA1 TRP 105 HZ2 0.14 0.07 0.03 -0.04 7.44 7.63 1upsA1 TRP 105 HZ3 0.34 0.26 -0.01 -0.04 7.13 7.67 1upsA1 TRP 105 HH2 0.27 0.14 0.06 -0.04 7.19 7.61 1upsA1 ILE 106 H -0.50 0.23 -0.60 -0.55 8.25 6.83 1upsA1 ILE 106 HA 0.29 0.03 0.12 -0.75 4.18 3.87 1upsA1 ILE 106 HB 0.20 -0.04 -0.02 -0.04 1.89 1.99 1upsA1 ILE 106 HG12 -0.07 0.17 -0.30 -0.04 1.49 1.25 1upsA1 ILE 106 HG13 -0.04 -0.09 -0.12 -0.04 1.21 0.92 1upsA1 ILE 106 HG23 0.12 0.01 -0.22 -0.04 0.93 0.80 1upsA1 ILE 106 HD13 0.00 0.06 -0.21 -0.04 0.88 0.69 1upsA1 HIS 107 H 0.48 0.14 0.11 -0.55 8.41 8.59 1upsA1 HIS 107 HA -0.04 0.03 0.30 -0.75 4.63 4.16 1upsA1 HIS 107 HB2 0.29 0.01 -0.15 -0.04 3.26 3.37 1upsA1 HIS 107 HB3 0.45 0.12 -0.10 -0.04 3.20 3.63 1upsA1 HIS 107 HD2 0.66 0.00 -0.02 -0.04 6.97 7.57 1upsA1 HIS 107 HE1 0.48 0.02 -0.11 -0.04 7.75 8.09 1upsA1 ASN 108 H -1.98 0.14 -0.04 -0.55 8.53 6.10 1upsA1 ASN 108 HA -1.34 0.14 0.48 -0.75 4.76 3.28 1upsA1 ASN 108 HB2 -1.06 0.12 -0.00 -0.04 2.88 1.91 1upsA1 ASN 108 HB3 -3.36 0.02 0.15 -0.04 2.79 -0.44 1upsA1 ASN 108 HD21 -0.20 0.60 -0.05 -0.04 7.03 7.34 1upsA1 ASN 108 HD22 -0.70 -0.08 -0.03 -0.04 7.74 6.89 1upsA1 PHE 109 H -0.84 0.52 0.01 -0.55 8.34 7.48 1upsA1 PHE 109 HA -0.78 0.06 0.19 -0.75 4.62 3.34 1upsA1 PHE 109 HB2 0.06 0.02 -0.00 -0.04 3.15 3.18 1upsA1 PHE 109 HB3 -0.45 0.01 -0.01 -0.04 3.06 2.57 1upsA1 PHE 109 HD2 -0.01 0.11 -0.10 -0.04 7.28 7.24 1upsA1 PHE 109 HE2 0.22 0.07 -0.10 -0.04 7.38 7.54 1upsA1 PHE 109 HZ 0.35 -0.01 -0.15 -0.04 7.32 7.48 1upsA1 SER 110 H -1.45 0.00 -0.32 -0.55 8.46 6.15 1upsA1 SER 110 HA -0.14 0.23 0.62 -0.75 4.49 4.45 1upsA1 SER 110 HB2 -0.25 0.09 0.10 -0.04 3.95 3.85 1upsA1 SER 110 HB3 -0.76 0.04 -0.00 -0.04 3.93 3.17 1upsA1 GLY 111 H -0.64 0.30 -0.37 -0.55 8.43 7.18 1upsA1 GLY 111 HA2 -0.21 0.03 0.24 -0.51 4.01 3.56 1upsA1 GLY 111 HA3 0.06 0.08 0.41 -0.51 4.01 4.05 1upsA1 THR 112 H -0.58 -0.06 -0.30 -0.55 8.28 6.79 1upsA1 THR 112 HA 0.01 0.17 0.55 -0.75 4.39 4.37 1upsA1 THR 112 HB -0.36 0.10 -0.01 -0.04 4.32 4.01 1upsA1 THR 112 HG23 -0.80 -0.00 -0.19 -0.04 1.22 0.19 1upsA1 THR 113 H 0.15 0.18 0.14 -0.55 8.28 8.20 1upsA1 THR 113 HA 0.71 0.19 0.87 -0.75 4.39 5.40 1upsA1 THR 113 HB 0.27 -0.01 0.17 -0.04 4.32 4.71 1upsA1 THR 113 HG23 0.07 0.02 -0.01 -0.04 1.22 1.25 1upsA1 ASP 114 H 0.11 0.02 -0.21 -0.55 8.40 7.77 1upsA1 ASP 114 HA -0.02 0.18 0.58 -0.75 4.63 4.61 1upsA1 ASP 114 HB2 0.19 -0.04 0.13 -0.04 2.71 2.94 1upsA1 ASP 114 HB3 0.08 0.08 0.08 -0.04 2.70 2.90 1upsA1 ASN 115 H -0.34 0.30 -0.11 -0.55 8.53 7.83 1upsA1 ASN 115 HA -0.35 0.21 0.69 -0.75 4.76 4.56 1upsA1 ASN 115 HB2 -2.26 -0.04 -0.06 -0.04 2.88 0.49 1upsA1 ASN 115 HB3 -1.38 0.02 0.01 -0.04 2.79 1.40 1upsA1 ASN 115 HD21 -0.54 -0.09 -0.25 -0.04 7.03 6.11 1upsA1 ASN 115 HD22 -0.62 0.02 -0.28 -0.04 7.74 6.83 1upsA1 HIS 116 H -0.21 0.66 0.22 -0.55 8.41 8.53 1upsA1 HIS 116 HA -0.10 0.08 0.87 -0.75 4.63 4.73 1upsA1 HIS 116 HB2 -0.08 0.01 0.09 -0.04 3.26 3.25 1upsA1 HIS 116 HB3 -0.06 -0.01 0.00 -0.04 3.20 3.10 1upsA1 HIS 116 HD2 -0.02 -0.04 -0.04 -0.04 6.97 6.82 1upsA1 HIS 116 HE1 0.08 -0.05 -0.27 -0.04 7.75 7.47 1upsA1 GLU 117 H -0.04 0.14 0.07 -0.55 8.60 8.22 1upsA1 GLU 117 HA -0.11 -0.06 0.19 -0.75 4.29 3.56 1upsA1 ARG 118 H -0.06 0.09 0.19 -0.55 8.46 8.13 1upsA1 ARG 118 HA -0.02 0.22 0.84 -0.75 4.34 4.62 1upsA1 ARG 118 HB2 -0.04 -0.16 -0.22 -0.04 1.90 1.44 1upsA1 ARG 118 HB3 -0.01 0.08 -0.16 -0.04 1.80 1.68 1upsA1 ARG 118 HG2 -0.09 0.13 -0.19 -0.04 1.67 1.48 1upsA1 ARG 118 HG3 -0.06 -0.12 -0.29 -0.04 1.67 1.16 1upsA1 ARG 118 HD2 -0.03 0.18 -0.25 -0.04 3.22 3.07 1upsA1 ARG 118 HD3 -0.00 -0.04 -0.28 -0.04 3.22 2.85 1upsA1 ASN 119 H 0.01 0.17 0.06 -0.55 8.53 8.22 1upsA1 ASN 119 HA 0.04 0.07 0.74 -0.75 4.76 4.85 1upsA1 ASN 119 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 1upsA1 ASN 119 HB3 0.05 0.08 0.01 -0.04 2.79 2.89 1upsA1 ASN 119 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1upsA1 ASN 119 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1upsA1 GLU 120 H 0.06 0.10 0.16 -0.55 8.60 8.38 1upsA1 GLU 120 HA 0.11 0.15 0.40 -0.75 4.29 4.20 1upsA1 GLU 120 HB2 0.05 -0.02 0.17 -0.04 2.09 2.25 1upsA1 GLU 120 HB3 0.05 -0.02 0.14 -0.04 1.99 2.12 1upsA1 GLU 120 HG2 0.04 0.00 -0.27 -0.04 2.34 2.07 1upsA1 GLU 120 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 1upsA1 TRP 121 H 0.26 0.60 0.39 -0.55 7.97 8.68 1upsA1 TRP 121 HA 0.02 0.12 0.70 -0.75 4.62 4.70 1upsA1 TRP 121 HB2 0.02 0.10 -0.05 -0.04 3.23 3.25 1upsA1 TRP 121 HB3 0.02 -0.04 0.07 -0.04 3.23 3.25 1upsA1 TRP 121 HD1 0.02 0.00 -0.01 -0.04 7.22 7.19 1upsA1 TRP 121 HE1 0.02 0.04 -0.08 -0.04 10.20 10.14 1upsA1 TRP 121 HE3 0.03 -0.10 -0.41 -0.04 7.59 7.06 1upsA1 TRP 121 HZ2 0.02 0.06 -0.62 -0.04 7.44 6.85 1upsA1 TRP 121 HZ3 0.00 0.01 -0.36 -0.04 7.13 6.74 1upsA1 TRP 121 HH2 0.01 -0.03 -0.91 -0.04 7.19 6.22 1upsA1 ARG 122 H -0.75 0.28 0.02 -0.55 8.46 7.45 1upsA1 ARG 122 HA -0.52 0.10 1.01 -0.75 4.34 4.18 1upsA1 ARG 122 HB2 -0.29 0.04 0.11 -0.04 1.90 1.71 1upsA1 ARG 122 HB3 -0.28 -0.01 -0.04 -0.04 1.80 1.44 1upsA1 ARG 122 HG2 -0.11 0.02 -0.19 -0.04 1.67 1.35 1upsA1 ARG 122 HG3 -0.12 -0.10 -0.46 -0.04 1.67 0.95 1upsA1 ARG 122 HD2 -0.07 -0.00 -0.11 -0.04 3.22 2.99 1upsA1 ARG 122 HD3 -0.12 0.03 -0.06 -0.04 3.22 3.03 1upsA1 GLY 123 H -1.46 0.25 -0.03 -0.55 8.43 6.64 1upsA1 GLY 123 HA2 -0.60 0.18 0.60 -0.51 4.01 3.68 1upsA1 GLY 123 HA3 -0.65 0.15 0.25 -0.51 4.01 3.25 1upsA1 TYR 124 H -0.33 0.53 0.23 -0.55 8.29 8.17 1upsA1 TYR 124 HA -0.26 0.12 0.47 -0.75 4.56 4.13 1upsA1 TYR 124 HB2 -0.61 0.10 -0.01 -0.04 3.06 2.50 1upsA1 TYR 124 HB3 -0.82 -0.09 0.14 -0.04 2.98 2.16 1upsA1 TYR 124 HD2 -0.27 0.02 -0.01 -0.04 7.15 6.85 1upsA1 TYR 124 HE2 0.03 0.02 -0.13 -0.04 6.85 6.74 1upsA1 THR 125 H -0.44 0.29 0.10 -0.55 8.28 7.68 1upsA1 THR 125 HA -0.28 0.34 0.87 -0.75 4.39 4.58 1upsA1 THR 125 HB -0.16 -0.07 -0.14 -0.04 4.32 3.91 1upsA1 THR 125 HG23 -0.17 -0.02 -0.21 -0.04 1.22 0.78 1upsA1 THR 126 H -0.12 0.47 0.29 -0.55 8.28 8.38 1upsA1 THR 126 HA -0.19 0.10 0.68 -0.75 4.39 4.23 1upsA1 THR 126 HB -0.68 -0.00 -0.47 -0.04 4.32 3.12 1upsA1 THR 126 HG23 0.25 0.01 -0.28 -0.04 1.22 1.15 1upsA1 LYS 127 H -0.21 0.26 0.12 -0.55 8.42 8.04 1upsA1 LYS 127 HA -0.82 0.14 0.79 -0.75 4.32 3.67 1upsA1 LYS 127 HB2 -0.29 -0.13 -0.43 -0.04 1.87 0.98 1upsA1 LYS 127 HB3 -0.42 0.00 0.02 -0.04 1.79 1.35 1upsA1 LYS 127 HG2 -2.22 0.06 -0.35 -0.04 1.46 -1.09 1upsA1 LYS 127 HG3 -1.02 0.06 -0.19 -0.04 1.46 0.27 1upsA1 LYS 127 HD2 -0.49 0.03 -0.27 -0.04 1.69 0.92 1upsA1 LYS 127 HD3 -0.26 -0.11 -0.49 -0.04 1.68 0.78 1upsA1 LYS 127 HE2 -0.25 -0.04 -0.09 -0.04 2.99 2.57 1upsA1 LYS 127 HE3 -0.20 0.03 -0.10 -0.04 2.99 2.67 1upsA1 TYR 128 H -3.17 0.08 -0.01 -0.55 8.29 4.65 1upsA1 TYR 128 HA -1.28 0.09 0.36 -0.75 4.56 2.97 1upsA1 TYR 128 HB2 -0.13 0.11 0.21 -0.04 3.06 3.20 1upsA1 TYR 128 HB3 -0.15 0.04 0.21 -0.04 2.98 3.04 1upsA1 TYR 128 HD2 -0.95 0.03 -0.20 -0.04 7.15 5.99 1upsA1 TYR 128 HE2 -0.08 0.11 -0.16 -0.04 6.85 6.69 1upsA1 GLY 129 H 0.33 0.58 0.39 -0.55 8.43 9.18 1upsA1 GLY 129 HA2 0.52 0.00 0.39 -0.51 4.01 4.41 1upsA1 GLY 129 HA3 0.18 0.20 0.86 -0.51 4.01 4.74 1upsA1 TYR 130 H 0.40 0.67 0.32 -0.55 8.29 9.12 1upsA1 TYR 130 HA 0.42 0.18 1.02 -0.75 4.56 5.43 1upsA1 TYR 130 HB2 0.13 -0.02 -0.00 -0.04 3.06 3.13 1upsA1 TYR 130 HB3 0.19 -0.09 0.14 -0.04 2.98 3.18 1upsA1 TYR 130 HD2 0.27 -0.03 -0.22 -0.04 7.15 7.13 1upsA1 TYR 130 HE2 -0.16 -0.01 -0.17 -0.04 6.85 6.48 1upsA1 PHE 131 H 0.45 0.79 0.38 -0.55 8.34 9.40 1upsA1 PHE 131 HA 0.48 0.22 0.96 -0.75 4.62 5.53 1upsA1 PHE 131 HB2 0.33 -0.02 0.21 -0.04 3.15 3.62 1upsA1 PHE 131 HB3 0.77 -0.01 -0.01 -0.04 3.06 3.77 1upsA1 PHE 131 HD2 0.42 0.11 -0.12 -0.04 7.28 7.65 1upsA1 PHE 131 HE2 0.43 -0.02 -0.31 -0.04 7.38 7.44 1upsA1 PHE 131 HZ 0.38 0.03 -0.32 -0.04 7.32 7.37 1upsA1 GLU 132 H 0.54 0.57 0.41 -0.55 8.60 9.57 1upsA1 GLU 132 HA 0.68 0.26 1.17 -0.75 4.29 5.65 1upsA1 GLU 132 HB2 0.81 -0.02 -0.30 -0.04 2.09 2.54 1upsA1 GLU 132 HB3 0.75 -0.03 0.01 -0.04 1.99 2.68 1upsA1 GLU 132 HG2 0.50 -0.04 -0.29 -0.04 2.34 2.48 1upsA1 GLU 132 HG3 0.44 0.07 -0.06 -0.04 2.34 2.75 1upsA1 ILE 133 H 0.15 0.67 0.46 -0.55 8.25 8.97 1upsA1 ILE 133 HA -0.19 0.30 0.81 -0.75 4.18 4.35 1upsA1 ILE 133 HB -0.35 0.05 0.19 -0.04 1.89 1.73 1upsA1 ILE 133 HG12 -0.25 0.02 0.08 -0.04 1.49 1.30 1upsA1 ILE 133 HG13 0.06 -0.03 -0.20 -0.04 1.21 1.00 1upsA1 ILE 133 HG23 -1.21 -0.03 -0.01 -0.04 0.93 -0.37 1upsA1 ILE 133 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 1upsA1 ARG 134 H -0.55 0.36 0.32 -0.55 8.46 8.04 1upsA1 ARG 134 HA -0.10 0.31 1.03 -0.75 4.34 4.82 1upsA1 ARG 134 HB2 -0.60 -0.01 -0.01 -0.04 1.90 1.24 1upsA1 ARG 134 HB3 -0.81 -0.09 0.19 -0.04 1.80 1.04 1upsA1 ARG 134 HG2 -0.07 -0.04 -0.16 -0.04 1.67 1.35 1upsA1 ARG 134 HG3 -0.01 0.08 -0.17 -0.04 1.67 1.52 1upsA1 ARG 134 HD2 0.09 -0.05 -0.12 -0.04 3.22 3.10 1upsA1 ARG 134 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.07 1upsA1 ALA 135 H 0.16 0.69 0.43 -0.55 8.40 9.13 1upsA1 ALA 135 HA 0.08 0.19 1.15 -0.75 4.34 5.00 1upsA1 ALA 135 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 1upsA1 LYS 136 H -0.17 0.62 0.36 -0.55 8.42 8.68 1upsA1 LYS 136 HA -0.07 0.38 0.92 -0.75 4.32 4.80 1upsA1 LYS 136 HB2 -1.13 -0.10 -0.29 -0.04 1.87 0.31 1upsA1 LYS 136 HB3 -0.67 -0.07 0.07 -0.04 1.79 1.08 1upsA1 LYS 136 HG2 -0.16 0.07 -0.32 -0.04 1.46 1.01 1upsA1 LYS 136 HG3 -0.14 0.08 -0.28 -0.04 1.46 1.08 1upsA1 LYS 136 HD2 -0.12 0.05 -0.43 -0.04 1.69 1.15 1upsA1 LYS 136 HD3 -0.31 -0.12 -0.48 -0.04 1.68 0.72 1upsA1 LYS 136 HE2 -0.46 -0.05 -0.15 -0.04 2.99 2.30 1upsA1 LYS 136 HE3 -0.14 0.00 -0.15 -0.04 2.99 2.66 1upsA1 LEU 137 H 0.09 0.61 0.27 -0.55 8.37 8.79 1upsA1 LEU 137 HA 0.31 -0.03 0.37 -0.75 4.35 4.25 1upsA1 LEU 137 HB2 0.09 0.06 -0.13 -0.04 1.64 1.61 1upsA1 LEU 137 HB3 0.08 -0.07 0.05 -0.04 1.64 1.65 1upsA1 LEU 137 HG 0.18 0.14 0.01 -0.04 1.64 1.93 1upsA1 LEU 137 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 1upsA1 LEU 137 HD23 0.18 -0.04 -0.17 -0.04 0.89 0.81 1upsA1 SER 138 H 0.01 -0.00 0.12 -0.55 8.46 8.05 1upsA1 SER 138 HA -0.12 0.28 0.61 -0.75 4.49 4.50 1upsA1 SER 138 HB2 -0.49 0.01 0.03 -0.04 3.95 3.47 1upsA1 SER 138 HB3 -0.69 -0.04 0.07 -0.04 3.93 3.22 1upsA1 ASN 139 H -0.14 0.17 0.24 -0.55 8.53 8.26 1upsA1 ASN 139 HA -0.07 0.17 0.91 -0.75 4.76 5.02 1upsA1 ASN 139 HB2 -0.04 -0.08 0.17 -0.04 2.88 2.89 1upsA1 ASN 139 HB3 -0.05 0.39 0.16 -0.04 2.79 3.25 1upsA1 ASN 139 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1upsA1 ASN 139 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 1upsA1 THR 140 H -0.35 0.06 -0.13 -0.55 8.28 7.31 1upsA1 THR 140 HA -0.15 0.06 0.32 -0.75 4.39 3.87 1upsA1 THR 140 HB -0.27 0.00 0.01 -0.04 4.32 4.02 1upsA1 THR 140 HG23 -0.29 -0.04 0.03 -0.04 1.22 0.88 1upsA1 GLY 141 H -0.12 0.05 -0.37 -0.55 8.43 7.44 1upsA1 GLY 141 HA2 0.05 0.21 0.09 -0.51 4.01 3.85 1upsA1 GLY 141 HA3 -0.01 0.03 0.49 -0.51 4.01 4.01 1upsA1 GLY 142 H 0.02 0.06 0.06 -0.55 8.43 8.02 1upsA1 GLY 142 HA2 -0.00 0.00 0.31 -0.51 4.01 3.82 1upsA1 GLY 142 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 1upsA1 GLY 143 H -0.03 0.23 0.12 -0.55 8.43 8.21 1upsA1 GLY 143 HA2 -0.12 0.14 0.46 -0.51 4.01 3.98 1upsA1 GLY 143 HA3 -0.09 -0.01 -0.20 -0.51 4.01 3.20 1upsA1 GLY 144 H -0.43 0.42 0.01 -0.55 8.43 7.89 1upsA1 GLY 144 HA2 -0.46 -0.15 0.19 -0.51 4.01 3.07 1upsA1 GLY 144 HA3 -0.84 0.29 0.87 -0.51 4.01 3.82 1upsA1 HIS 145 H -0.85 0.45 0.29 -0.55 8.41 7.75 1upsA1 HIS 145 HA -0.76 0.06 0.57 -0.75 4.63 3.75 1upsA1 HIS 145 HB2 -0.22 0.33 -0.18 -0.04 3.26 3.15 1upsA1 HIS 145 HB3 -0.76 -0.05 -0.13 -0.04 3.20 2.22 1upsA1 HIS 145 HD2 -0.21 0.23 -0.35 -0.04 6.97 6.59 1upsA1 HIS 145 HE1 -1.07 -0.09 -0.15 -0.04 7.75 6.40 1upsA1 GLN 146 H -0.15 0.47 0.16 -0.55 8.47 8.40 1upsA1 GLN 146 HA -0.50 0.14 0.98 -0.75 4.36 4.24 1upsA1 GLN 146 HB2 -2.58 0.07 0.09 -0.04 2.15 -0.31 1upsA1 GLN 146 HB3 -1.07 -0.04 0.04 -0.04 2.02 0.90 1upsA1 GLN 146 HG2 -0.40 0.01 -0.03 -0.04 2.40 1.93 1upsA1 GLN 146 HG3 -1.05 -0.00 -0.10 -0.04 2.39 1.19 1upsA1 GLN 146 HE21 0.20 0.02 -0.13 -0.04 6.97 7.03 1upsA1 GLN 146 HE22 0.03 0.29 -0.03 -0.04 7.69 7.94 1upsA1 ALA 147 H -0.25 0.72 0.29 -0.55 8.40 8.61 1upsA1 ALA 147 HA 0.14 0.31 0.78 -0.75 4.34 4.81 1upsA1 ALA 147 HB3 0.17 -0.02 -0.17 -0.04 1.41 1.36 1upsA1 TRP 148 H 0.53 0.53 0.30 -0.55 7.97 8.78 1upsA1 TRP 148 HA 0.45 0.27 0.95 -0.75 4.62 5.54 1upsA1 TRP 148 HB2 0.47 0.02 0.08 -0.04 3.23 3.76 1upsA1 TRP 148 HB3 0.36 -0.08 0.20 -0.04 3.23 3.67 1upsA1 TRP 148 HD1 0.31 0.14 0.07 -0.04 7.22 7.70 1upsA1 TRP 148 HE1 0.35 -0.01 -0.12 -0.04 10.20 10.38 1upsA1 TRP 148 HE3 0.32 -0.01 -0.12 -0.04 7.59 7.75 1upsA1 TRP 148 HZ2 0.48 -0.02 -0.19 -0.04 7.44 7.67 1upsA1 TRP 148 HZ3 0.41 0.08 -0.31 -0.04 7.13 7.26 1upsA1 TRP 148 HH2 0.41 0.10 -0.51 -0.04 7.19 7.16 1upsA1 TRP 149 H 0.53 0.68 0.36 -0.55 7.97 8.99 1upsA1 TRP 149 HA -0.06 0.08 1.05 -0.75 4.62 4.93 1upsA1 TRP 149 HB2 0.12 0.06 0.05 -0.04 3.23 3.41 1upsA1 TRP 149 HB3 0.14 -0.03 0.01 -0.04 3.23 3.31 1upsA1 TRP 149 HD1 0.26 -0.07 -0.49 -0.04 7.22 6.88 1upsA1 TRP 149 HE1 0.11 -0.01 -0.24 -0.04 10.20 10.02 1upsA1 TRP 149 HE3 0.07 0.06 -0.21 -0.04 7.59 7.47 1upsA1 TRP 149 HZ2 0.28 -0.00 -0.17 -0.04 7.44 7.50 1upsA1 TRP 149 HZ3 -0.94 -0.00 -0.14 -0.04 7.13 6.00 1upsA1 TRP 149 HH2 0.17 0.01 -0.13 -0.04 7.19 7.20 1upsA1 MET 150 H 0.21 0.57 0.41 -0.55 8.47 9.11 1upsA1 MET 150 HA -0.00 0.33 1.14 -0.75 4.52 5.23 1upsA1 MET 150 HB2 -0.22 -0.07 0.07 -0.04 2.15 1.88 1upsA1 MET 150 HB3 -0.15 0.04 -0.01 -0.04 2.03 1.87 1upsA1 MET 150 HG2 0.05 0.05 -0.17 -0.04 2.63 2.53 1upsA1 MET 150 HG3 -0.18 -0.12 -0.39 -0.04 2.56 1.84 1upsA1 MET 150 HE3 0.02 0.02 -0.18 -0.04 2.10 1.92 1upsA1 VAL 151 H -0.06 0.50 0.30 -0.55 8.24 8.43 1upsA1 VAL 151 HA 0.13 0.39 0.99 -0.75 4.13 4.89 1upsA1 VAL 151 HB 0.14 0.05 0.02 -0.04 2.12 2.29 1upsA1 VAL 151 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.80 1upsA1 VAL 151 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 1upsA1 GLY 152 H 0.15 0.50 0.07 -0.55 8.43 8.60 1upsA1 GLY 152 HA2 0.16 0.14 0.55 -0.51 4.01 4.35 1upsA1 GLY 152 HA3 0.09 -0.01 0.24 -0.51 4.01 3.82 1upsA1 MET 153 H -0.01 0.46 0.28 -0.55 8.47 8.65 1upsA1 MET 153 HA -0.20 0.17 0.56 -0.75 4.52 4.30 1upsA1 MET 153 HB2 -0.08 -0.02 -0.00 -0.04 2.15 2.00 1upsA1 MET 153 HB3 -0.12 0.01 0.03 -0.04 2.03 1.90 1upsA1 MET 153 HG2 -0.17 -0.01 -0.28 -0.04 2.63 2.13 1upsA1 MET 153 HG3 -0.16 -0.00 -0.23 -0.04 2.56 2.13 1upsA1 MET 153 HE3 -0.19 -0.00 -0.09 -0.04 2.10 1.78 1upsA1 GLN 154 H -0.17 0.26 -0.13 -0.55 8.47 7.87 1upsA1 GLN 154 HA -0.19 -0.14 0.32 -0.75 4.36 3.59 1upsA1 GLN 154 HB2 0.01 0.19 -0.37 -0.04 2.15 1.94 1upsA1 GLN 154 HB3 -0.03 0.03 0.13 -0.04 2.02 2.10 1upsA1 GLN 154 HG2 -0.09 -0.14 -0.17 -0.04 2.40 1.96 1upsA1 GLN 154 HG3 -0.00 0.18 -0.22 -0.04 2.39 2.30 1upsA1 GLN 154 HE21 0.60 0.30 -0.38 -0.04 6.97 7.44 1upsA1 GLN 154 HE22 0.20 0.31 -0.29 -0.04 7.69 7.87 1upsA1 ASP 155 H -0.12 0.05 -0.14 -0.55 8.40 7.63 1upsA1 ASP 155 HA -0.05 0.21 0.28 -0.75 4.63 4.31 1upsA1 ASP 155 HB2 -0.05 -0.08 0.03 -0.04 2.71 2.56 1upsA1 ASP 155 HB3 -0.04 0.08 0.01 -0.04 2.70 2.70 1upsA1 ASP 156 H -0.12 -0.08 -0.25 -0.55 8.40 7.40 1upsA1 ASP 156 HA -0.05 0.16 0.46 -0.75 4.63 4.44 1upsA1 ASP 156 HB2 -0.07 0.11 0.01 -0.04 2.71 2.72 1upsA1 ASP 156 HB3 -0.08 0.02 0.07 -0.04 2.70 2.67 1upsA1 THR 157 H -0.09 -0.02 -0.11 -0.55 8.28 7.50 1upsA1 THR 157 HA -0.05 0.31 0.86 -0.75 4.39 4.75 1upsA1 THR 157 HB -0.09 0.03 -0.08 -0.04 4.32 4.13 1upsA1 THR 157 HG23 -0.09 0.01 -0.31 -0.04 1.22 0.78 1upsA1 ASN 158 H -0.05 0.31 0.03 -0.55 8.53 8.27 1upsA1 ASN 158 HA 0.02 0.20 0.34 -0.75 4.76 4.56 1upsA1 ASN 158 HB2 0.03 0.13 -0.00 -0.04 2.88 2.99 1upsA1 ASN 158 HB3 0.06 -0.06 0.17 -0.04 2.79 2.91 1upsA1 ASN 158 HD21 -0.01 0.04 -0.12 -0.04 7.03 6.91 1upsA1 ASN 158 HD22 0.00 0.02 -0.23 -0.04 7.74 7.49 1upsA1 ASP 159 H -0.10 -0.07 -0.48 -0.55 8.40 7.20 1upsA1 ASP 159 HA -0.43 0.19 0.34 -0.75 4.63 3.98 1upsA1 ASP 159 HB2 -1.12 -0.09 0.14 -0.04 2.71 1.61 1upsA1 ASP 159 HB3 -0.34 0.20 -0.10 -0.04 2.70 2.42 1upsA1 TRP 160 H -0.70 0.11 0.10 -0.55 7.97 6.94 1upsA1 TRP 160 HA -0.14 0.20 0.89 -0.75 4.62 4.82 1upsA1 TRP 160 HB2 0.19 0.22 0.07 -0.04 3.23 3.67 1upsA1 TRP 160 HB3 -0.44 -0.02 0.14 -0.04 3.23 2.87 1upsA1 TRP 160 HD1 -2.03 0.01 -0.13 -0.04 7.22 5.03 1upsA1 TRP 160 HE1 -0.18 0.06 -0.06 -0.04 10.20 9.98 1upsA1 TRP 160 HE3 0.03 0.15 0.06 -0.04 7.59 7.78 1upsA1 TRP 160 HZ2 0.16 0.08 -0.07 -0.04 7.44 7.57 1upsA1 TRP 160 HZ3 -0.11 0.03 0.07 -0.04 7.13 7.08 1upsA1 TRP 160 HH2 -0.54 0.08 -0.05 -0.04 7.19 6.64 1upsA1 PHE 161 H -0.23 0.07 0.11 -0.55 8.34 7.74 1upsA1 PHE 161 HA -0.21 0.16 0.16 -0.75 4.62 3.97 1upsA1 PHE 161 HB2 -0.15 -0.04 0.10 -0.04 3.15 3.02 1upsA1 PHE 161 HB3 -0.05 0.07 0.05 -0.04 3.06 3.09 1upsA1 PHE 161 HD2 -0.02 -0.01 0.04 -0.04 7.28 7.24 1upsA1 PHE 161 HE2 0.28 0.06 -0.04 -0.04 7.38 7.63 1upsA1 PHE 161 HZ 0.13 0.19 -0.35 -0.04 7.32 7.26 1upsA1 ASN 162 H -0.15 -0.08 -0.36 -0.55 8.53 7.40 1upsA1 ASN 162 HA -0.09 0.30 0.85 -0.75 4.76 5.07 1upsA1 ASN 162 HB2 -0.11 -0.05 -0.06 -0.04 2.88 2.62 1upsA1 ASN 162 HB3 -0.08 0.03 0.06 -0.04 2.79 2.76 1upsA1 ASN 162 HD21 -0.05 0.04 -0.07 -0.04 7.03 6.91 1upsA1 ASN 162 HD22 -0.09 -0.03 -0.06 -0.04 7.74 7.51 1upsA1 SER 163 H -0.29 0.22 -0.45 -0.55 8.46 7.39 1upsA1 SER 163 HA -0.18 -0.02 0.46 -0.75 4.49 3.99 1upsA1 SER 163 HB2 -0.19 0.13 0.03 -0.04 3.95 3.89 1upsA1 SER 163 HB3 -0.37 0.18 0.06 -0.04 3.93 3.76 1upsA1 LYS 164 H -0.19 0.07 0.13 -0.55 8.42 7.88 1upsA1 LYS 164 HA -0.20 0.37 0.62 -0.75 4.32 4.35 1upsA1 LYS 164 HB2 -0.10 -0.05 0.07 -0.04 1.87 1.75 1upsA1 LYS 164 HB3 -0.07 -0.06 0.21 -0.04 1.79 1.83 1upsA1 GLN 165 H -0.32 0.08 -0.14 -0.55 8.47 7.53 1upsA1 GLN 165 HA -1.13 0.23 0.86 -0.75 4.36 3.57 1upsA1 GLN 165 HB2 -0.45 -0.17 0.21 -0.04 2.15 1.70 1upsA1 GLN 165 HB3 -1.28 0.02 0.17 -0.04 2.02 0.89 1upsA1 GLN 165 HG2 -0.50 0.17 -0.15 -0.04 2.40 1.88 1upsA1 GLN 165 HG3 -0.29 -0.09 -0.11 -0.04 2.39 1.87 1upsA1 GLN 165 HE21 0.01 0.09 -0.01 -0.04 6.97 7.02 1upsA1 GLN 165 HE22 -0.01 0.08 -0.04 -0.04 7.69 7.68 1upsA1 THR 166 H -0.14 0.33 -0.24 -0.55 8.28 7.68 1upsA1 THR 166 HA 0.03 0.20 0.72 -0.75 4.39 4.58 1upsA1 THR 166 HB -0.04 0.01 0.12 -0.04 4.32 4.37 1upsA1 THR 166 HG23 -0.67 -0.01 -0.23 -0.04 1.22 0.27 1upsA1 GLY 167 H 0.31 -0.04 -0.03 -0.55 8.43 8.13 1upsA1 GLY 167 HA2 0.34 0.15 0.49 -0.51 4.01 4.48 1upsA1 GLY 167 HA3 0.23 -0.01 0.27 -0.51 4.01 3.99 1upsA1 GLU 168 H 0.38 0.78 0.38 -0.55 8.60 9.60 1upsA1 GLU 168 HA 0.33 0.31 1.03 -0.75 4.29 5.19 1upsA1 GLU 168 HB2 0.81 0.01 0.01 -0.04 2.09 2.87 1upsA1 GLU 168 HB3 0.58 -0.02 0.15 -0.04 1.99 2.66 1upsA1 GLU 168 HG2 0.48 -0.07 -0.38 -0.04 2.34 2.33 1upsA1 GLU 168 HG3 0.65 0.07 -0.06 -0.04 2.34 2.96 1upsA1 ILE 169 H 0.15 0.61 0.25 -0.55 8.25 8.72 1upsA1 ILE 169 HA 0.16 0.22 0.96 -0.75 4.18 4.77 1upsA1 ILE 169 HB -0.16 -0.08 0.15 -0.04 1.89 1.77 1upsA1 ILE 169 HG12 0.01 0.07 -0.05 -0.04 1.49 1.47 1upsA1 ILE 169 HG13 -0.19 -0.10 -0.39 -0.04 1.21 0.49 1upsA1 ILE 169 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 1upsA1 ILE 169 HD13 -0.79 -0.00 -0.08 -0.04 0.88 -0.03 1upsA1 ASP 170 H 0.18 0.72 0.12 -0.55 8.40 8.87 1upsA1 ASP 170 HA 0.25 0.08 0.88 -0.75 4.63 5.09 1upsA1 ASP 170 HB2 0.08 -0.10 0.16 -0.04 2.71 2.82 1upsA1 ASP 170 HB3 0.04 0.05 -0.07 -0.04 2.70 2.68 1upsA1 ILE 171 H 0.04 0.32 0.27 -0.55 8.25 8.33 1upsA1 ILE 171 HA 0.13 0.02 0.39 -0.75 4.18 3.96 1upsA1 ILE 171 HB -0.62 0.05 0.02 -0.04 1.89 1.30 1upsA1 ILE 171 HG12 -0.16 -0.02 -0.08 -0.04 1.49 1.19 1upsA1 ILE 171 HG13 -0.26 0.03 -0.04 -0.04 1.21 0.90 1upsA1 ILE 171 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 1upsA1 ILE 171 HD13 -1.30 -0.01 -0.14 -0.04 0.88 -0.61 1upsA1 LEU 172 H 0.30 0.51 0.16 -0.55 8.37 8.80 1upsA1 LEU 172 HA 0.58 0.33 0.67 -0.75 4.35 5.17 1upsA1 LEU 172 HB2 0.43 0.08 -0.08 -0.04 1.64 2.02 1upsA1 LEU 172 HB3 0.45 -0.14 0.10 -0.04 1.64 2.00 1upsA1 LEU 172 HG 0.11 -0.06 0.14 -0.04 1.64 1.79 1upsA1 LEU 172 HD13 -0.94 0.02 -0.02 -0.04 0.93 -0.06 1upsA1 LEU 172 HD23 -0.03 0.03 -0.28 -0.04 0.89 0.58 1upsA1 GLU 173 H 0.19 0.37 0.22 -0.55 8.60 8.83 1upsA1 GLU 173 HA 0.10 0.27 0.79 -0.75 4.29 4.70 1upsA1 GLU 173 HB2 -0.01 -0.02 -0.31 -0.04 2.09 1.71 1upsA1 GLU 173 HB3 -0.05 -0.02 -0.12 -0.04 1.99 1.75 1upsA1 GLU 173 HG2 -0.27 -0.02 0.05 -0.04 2.34 2.06 1upsA1 GLU 173 HG3 -0.13 0.01 -0.02 -0.04 2.34 2.15 1upsA1 THR 174 H 0.10 0.06 0.11 -0.55 8.28 8.00 1upsA1 THR 174 HA 0.08 -0.07 0.30 -0.75 4.39 3.94 1upsA1 THR 174 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 1upsA1 THR 174 HG23 0.09 0.07 -0.10 -0.04 1.22 1.23 1upsA1 PHE 175 H 0.17 0.06 0.20 -0.55 8.34 8.22 1upsA1 PHE 175 HA -0.15 0.16 0.76 -0.75 4.62 4.64 1upsA1 PHE 175 HB2 -0.07 -0.06 0.14 -0.04 3.15 3.11 1upsA1 PHE 175 HB3 -0.10 -0.07 0.08 -0.04 3.06 2.93 1upsA1 PHE 175 HD2 -0.18 0.04 0.01 -0.04 7.28 7.11 1upsA1 PHE 175 HE2 -0.34 0.04 -0.03 -0.04 7.38 7.00 1upsA1 PHE 175 HZ -0.31 -0.01 -0.11 -0.04 7.32 6.85 1upsA1 PHE 176 H -0.24 0.61 0.17 -0.55 8.34 8.33 1upsA1 PHE 176 HA -0.01 0.07 0.27 -0.75 4.62 4.20 1upsA1 PHE 176 HB2 -0.06 0.34 -0.28 -0.04 3.15 3.11 1upsA1 PHE 176 HB3 -0.06 -0.16 -0.17 -0.04 3.06 2.64 1upsA1 PHE 176 HD2 -0.11 0.13 -0.26 -0.04 7.28 7.00 1upsA1 PHE 176 HE2 -0.20 -0.01 -0.15 -0.04 7.38 6.98 1upsA1 PHE 176 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 1upsA1 SER 177 H 0.15 0.12 -0.29 -0.55 8.46 7.90 1upsA1 SER 177 HA 0.08 0.05 0.48 -0.75 4.49 4.35 1upsA1 SER 177 HB2 0.05 -0.05 0.11 -0.04 3.95 4.01 1upsA1 SER 177 HB3 0.06 0.17 -0.02 -0.04 3.93 4.10 1upsA1 LYS 178 H 0.12 0.46 -0.58 -0.55 8.42 7.86 1upsA1 LYS 178 HA 0.02 0.15 0.84 -0.75 4.32 4.58 1upsA1 LYS 178 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1upsA1 LYS 178 HB3 -0.04 -0.00 0.09 -0.04 1.79 1.80 1upsA1 LYS 178 HG2 -0.03 0.08 -0.13 -0.04 1.46 1.33 1upsA1 LYS 178 HG3 0.06 -0.10 -0.35 -0.04 1.46 1.02 1upsA1 LYS 178 HD2 -0.43 -0.06 -0.00 -0.04 1.69 1.16 1upsA1 LYS 178 HD3 -0.22 0.03 -0.02 -0.04 1.68 1.44 1upsA1 LYS 178 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.82 1upsA1 LYS 178 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1upsA1 LYS 179 H 0.03 0.21 -0.03 -0.55 8.42 8.08 1upsA1 LYS 179 HA 0.06 0.15 0.02 -0.75 4.32 3.80 1upsA1 ASP 180 H 0.02 0.02 -0.34 -0.55 8.40 7.55 1upsA1 ASP 180 HA 0.02 0.26 0.95 -0.75 4.63 5.10 1upsA1 ASP 180 HB2 0.01 0.05 0.20 -0.04 2.71 2.93 1upsA1 ASP 180 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 1upsA1 THR 181 H 0.04 0.42 -0.10 -0.55 8.28 8.09 1upsA1 THR 181 HA 0.06 0.25 0.83 -0.75 4.39 4.78 1upsA1 THR 181 HB 0.02 -0.00 -0.17 -0.04 4.32 4.12 1upsA1 THR 181 HG23 -0.02 -0.05 -0.16 -0.04 1.22 0.95 1upsA1 TRP 182 H 0.22 0.63 0.06 -0.55 7.97 8.33 1upsA1 TRP 182 HA -0.04 0.03 0.55 -0.75 4.62 4.42 1upsA1 TRP 182 HB2 -0.14 0.05 0.04 -0.04 3.23 3.14 1upsA1 TRP 182 HB3 -0.32 0.03 0.10 -0.04 3.23 2.99 1upsA1 TRP 182 HD1 -0.05 -0.14 0.02 -0.04 7.22 7.01 1upsA1 TRP 182 HE1 0.05 0.26 0.35 -0.04 10.20 10.82 1upsA1 TRP 182 HE3 -1.02 0.01 -0.04 -0.04 7.59 6.50 1upsA1 TRP 182 HZ2 0.40 0.05 -0.01 -0.04 7.44 7.84 1upsA1 TRP 182 HZ3 0.15 -0.08 -0.44 -0.04 7.13 6.72 1upsA1 TRP 182 HH2 0.46 -0.02 0.06 -0.04 7.19 7.65 1upsA1 ARG 183 H 0.23 0.03 0.06 -0.55 8.46 8.23 1upsA1 ARG 183 HA -0.12 0.37 0.97 -0.75 4.34 4.81 1upsA1 ARG 183 HB2 -0.13 -0.05 -0.00 -0.04 1.90 1.67 1upsA1 ARG 183 HB3 0.00 -0.23 -0.24 -0.04 1.80 1.29 1upsA1 ARG 183 HG2 -0.15 -0.02 -0.31 -0.04 1.67 1.15 1upsA1 ARG 183 HG3 -0.23 0.12 -0.08 -0.04 1.67 1.44 1upsA1 ARG 183 HD2 -0.66 -0.06 -0.09 -0.04 3.22 2.38 1upsA1 ARG 183 HD3 -0.14 0.23 -0.14 -0.04 3.22 3.13 1upsA1 ILE 184 H -0.25 0.60 0.39 -0.55 8.25 8.44 1upsA1 ILE 184 HA -0.25 0.29 0.75 -0.75 4.18 4.22 1upsA1 ILE 184 HB -0.59 -0.08 0.08 -0.04 1.89 1.26 1upsA1 ILE 184 HG12 -0.98 0.29 -0.01 -0.04 1.49 0.75 1upsA1 ILE 184 HG13 -1.21 -0.11 -0.65 -0.04 1.21 -0.80 1upsA1 ILE 184 HG23 -1.11 0.00 -0.10 -0.04 0.93 -0.32 1upsA1 ILE 184 HD13 -1.53 -0.03 -0.09 -0.04 0.88 -0.81 1upsA1 ALA 185 H -0.09 0.60 0.30 -0.55 8.40 8.67 1upsA1 ALA 185 HA -0.02 0.29 0.87 -0.75 4.34 4.72 1upsA1 ALA 185 HB3 0.12 -0.02 0.02 -0.04 1.41 1.48 1upsA1 ALA 186 H 0.21 0.55 0.41 -0.55 8.40 9.03 1upsA1 ALA 186 HA 0.14 0.13 0.64 -0.75 4.34 4.49 1upsA1 ALA 186 HB3 0.07 0.01 0.02 -0.04 1.41 1.48 1upsA1 TYR 187 H -0.07 0.64 0.33 -0.55 8.29 8.64 1upsA1 TYR 187 HA -0.77 0.31 0.60 -0.75 4.56 3.95 1upsA1 TYR 187 HB2 -3.16 0.06 -0.18 -0.04 3.06 -0.27 1upsA1 TYR 187 HB3 -1.85 -0.05 -0.05 -0.04 2.98 0.99 1upsA1 TYR 187 HD2 -1.67 0.10 -0.16 -0.04 7.15 5.38 1upsA1 TYR 187 HE2 -0.95 0.14 -0.09 -0.04 6.85 5.92 1upsA1 GLY 188 H -0.78 0.65 0.17 -0.55 8.43 7.92 1upsA1 GLY 188 HA2 0.15 -0.12 0.53 -0.51 4.01 4.06 1upsA1 GLY 188 HA3 -0.20 0.41 0.30 -0.51 4.01 4.00 1upsA1 TRP 189 H -2.27 0.08 -0.21 -0.55 7.97 5.02 1upsA1 TRP 189 HA -0.39 0.05 0.24 -0.75 4.62 3.77 1upsA1 TRP 189 HB2 0.01 0.17 -0.04 -0.04 3.23 3.33 1upsA1 TRP 189 HB3 0.22 -0.02 0.10 -0.04 3.23 3.49 1upsA1 TRP 189 HD1 0.16 0.11 -0.22 -0.04 7.22 7.23 1upsA1 TRP 189 HE1 0.56 -0.02 -0.09 -0.04 10.20 10.61 1upsA1 TRP 189 HE3 0.57 0.02 -0.08 -0.04 7.59 8.06 1upsA1 TRP 189 HZ2 0.66 -0.02 -0.09 -0.04 7.44 7.96 1upsA1 TRP 189 HZ3 0.28 0.10 -0.05 -0.04 7.13 7.42 1upsA1 TRP 189 HH2 0.32 0.05 -0.01 -0.04 7.19 7.51 1upsA1 ASN 190 H -0.09 0.09 0.13 -0.55 8.53 8.11 1upsA1 ASN 190 HA -0.09 0.14 0.47 -0.75 4.76 4.53 1upsA1 ASN 190 HB2 -0.50 -0.12 0.03 -0.04 2.88 2.24 1upsA1 ASN 190 HB3 -0.29 0.11 0.18 -0.04 2.79 2.76 1upsA1 ASN 190 HD21 -1.42 -0.14 -0.11 -0.04 7.03 5.32 1upsA1 ASN 190 HD22 -1.08 0.24 0.05 -0.04 7.74 6.91 1upsA1 ASP 191 H -0.08 0.44 -0.58 -0.55 8.40 7.64 1upsA1 ASP 191 HA -0.03 0.16 0.65 -0.75 4.63 4.66 1upsA1 ASP 191 HB2 0.08 -0.18 0.09 -0.04 2.71 2.66 1upsA1 ASP 191 HB3 0.10 0.03 0.15 -0.04 2.70 2.94 1upsA1 PRO 192 HA -0.02 0.14 0.39 -0.51 4.44 4.43 1upsA1 PRO 192 HB2 0.01 0.00 0.04 -0.04 2.28 2.28 1upsA1 PRO 192 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1upsA1 PRO 192 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1upsA1 PRO 192 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 1upsA1 PRO 192 HD2 0.00 0.01 0.30 -0.04 3.68 3.95 1upsA1 PRO 192 HD3 -0.04 0.40 0.35 -0.04 3.65 4.32 1upsA1 ASN 193 H 0.07 0.05 -0.41 -0.55 8.53 7.68 1upsA1 ASN 193 HA 0.06 0.22 0.69 -0.75 4.76 4.98 1upsA1 ASN 193 HB2 0.11 -0.03 0.00 -0.04 2.88 2.92 1upsA1 ASN 193 HB3 0.09 0.04 0.12 -0.04 2.79 3.00 1upsA1 ASN 193 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 1upsA1 ASN 193 HD22 0.08 -0.01 0.01 -0.04 7.74 7.77 1upsA1 PHE 194 H 0.09 0.33 -0.36 -0.55 8.34 7.86 1upsA1 PHE 194 HA -0.02 0.16 0.68 -0.75 4.62 4.68 1upsA1 PHE 194 HB2 -0.02 0.08 -0.31 -0.04 3.15 2.86 1upsA1 PHE 194 HB3 -0.01 -0.07 -0.05 -0.04 3.06 2.88 1upsA1 PHE 194 HD2 -0.05 -0.04 -0.26 -0.04 7.28 6.89 1upsA1 PHE 194 HE2 -0.09 0.15 -0.28 -0.04 7.38 7.12 1upsA1 PHE 194 HZ -0.11 0.03 -0.13 -0.04 7.32 7.06 1upsA1 GLN 195 H -0.35 0.20 -0.03 -0.55 8.47 7.74 1upsA1 GLN 195 HA -0.37 0.06 0.30 -0.75 4.36 3.60 1upsA1 GLN 195 HB2 -1.77 0.02 -0.21 -0.04 2.15 0.15 1upsA1 GLN 195 HB3 -1.14 -0.11 -0.24 -0.04 2.02 0.49 1upsA1 GLN 195 HG2 -0.43 -0.08 -0.25 -0.04 2.40 1.61 1upsA1 GLN 195 HG3 -0.35 0.20 -0.05 -0.04 2.39 2.15 1upsA1 GLN 195 HE21 -0.15 -0.03 -0.03 -0.04 6.97 6.73 1upsA1 GLN 195 HE22 -0.16 0.58 -0.03 -0.04 7.69 8.04 1upsA1 THR 196 H -0.15 0.08 -0.10 -0.55 8.28 7.56 1upsA1 THR 196 HA -0.21 0.13 0.27 -0.75 4.39 3.82 1upsA1 THR 196 HB -0.04 0.01 0.09 -0.04 4.32 4.33 1upsA1 THR 196 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.01 1upsA1 SER 197 H -0.09 0.09 -0.27 -0.55 8.46 7.64 1upsA1 SER 197 HA 0.01 0.11 0.57 -0.75 4.49 4.43 1upsA1 SER 197 HB2 -0.02 0.01 0.00 -0.04 3.95 3.89 1upsA1 SER 197 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1upsA1 TRP 198 H -0.07 0.06 0.11 -0.55 7.97 7.52 1upsA1 TRP 198 HA -0.14 0.20 0.53 -0.75 4.62 4.46 1upsA1 TRP 198 HB2 -0.28 -0.05 0.12 -0.04 3.23 2.99 1upsA1 TRP 198 HB3 -0.22 0.01 -0.09 -0.04 3.23 2.90 1upsA1 TRP 198 HD1 -0.73 -0.00 0.03 -0.04 7.22 6.48 1upsA1 TRP 198 HE1 -0.99 0.01 -0.04 -0.04 10.20 9.14 1upsA1 TRP 198 HE3 -0.12 0.11 -0.01 -0.04 7.59 7.53 1upsA1 TRP 198 HZ2 0.02 -0.00 -0.09 -0.04 7.44 7.33 1upsA1 TRP 198 HZ3 0.01 -0.06 -0.23 -0.04 7.13 6.81 1upsA1 TRP 198 HH2 0.23 -0.02 -0.15 -0.04 7.19 7.22 1upsA1 THR 199 H 0.11 0.48 0.43 -0.55 8.28 8.76 1upsA1 THR 199 HA -0.00 0.14 0.65 -0.75 4.39 4.41 1upsA1 THR 199 HB -0.08 0.07 0.09 -0.04 4.32 4.36 1upsA1 THR 199 HG23 -0.08 0.00 0.05 -0.04 1.22 1.16 1upsA1 ILE 200 H -0.06 0.30 0.14 -0.55 8.25 8.08 1upsA1 ILE 200 HA -0.09 0.27 1.00 -0.75 4.18 4.61 1upsA1 ILE 200 HB -0.14 -0.02 0.03 -0.04 1.89 1.72 1upsA1 ILE 200 HG12 -0.16 0.01 -0.09 -0.04 1.49 1.22 1upsA1 ILE 200 HG13 0.04 -0.12 -0.68 -0.04 1.21 0.41 1upsA1 ILE 200 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.51 1upsA1 ILE 200 HD13 -0.40 -0.00 -0.10 -0.04 0.88 0.33 1upsA1 SER 201 H -0.19 0.68 0.40 -0.55 8.46 8.80 1upsA1 SER 201 HA -0.16 0.14 0.57 -0.75 4.49 4.29 1upsA1 SER 201 HB2 -0.18 -0.06 0.16 -0.04 3.95 3.83 1upsA1 SER 201 HB3 -0.17 0.08 0.06 -0.04 3.93 3.86 1upsA1 GLU 202 H -0.14 0.18 -0.01 -0.55 8.60 8.09 1upsA1 GLU 202 HA -0.08 0.32 0.50 -0.75 4.29 4.27 1upsA1 GLU 202 HB2 -0.13 -0.03 0.02 -0.04 2.09 1.91 1upsA1 GLU 202 HB3 -0.22 0.01 -0.02 -0.04 1.99 1.72 1upsA1 GLU 202 HG2 -0.20 -0.04 -0.07 -0.04 2.34 2.00 1upsA1 GLU 202 HG3 -0.16 0.02 0.07 -0.04 2.34 2.22 1upsA1 ASP 203 H -0.05 0.17 0.01 -0.55 8.40 7.98 1upsA1 ASP 203 HA -0.04 0.02 0.48 -0.75 4.63 4.34 1upsA1 ASP 203 HB2 -0.12 0.05 0.07 -0.04 2.71 2.67 1upsA1 ASP 203 HB3 -0.10 0.12 0.11 -0.04 2.70 2.78 1upsA1 LYS 204 H 0.03 0.05 0.18 -0.55 8.42 8.12 1upsA1 LYS 204 HA 0.05 0.20 0.66 -0.75 4.32 4.48 1upsA1 LYS 204 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 1upsA1 LYS 204 HB3 0.03 0.17 0.05 -0.04 1.79 2.00 1upsA1 LYS 204 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.40 1upsA1 LYS 204 HG3 0.00 -0.07 0.07 -0.04 1.46 1.42 1upsA1 LYS 204 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1upsA1 LYS 204 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1upsA1 LYS 204 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1upsA1 LYS 204 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1upsA1 VAL 205 H -0.02 0.57 0.31 -0.55 8.24 8.56 1upsA1 VAL 205 HA -0.15 0.07 0.51 -0.75 4.13 3.81 1upsA1 VAL 205 HB -1.07 -0.02 0.11 -0.04 2.12 1.10 1upsA1 VAL 205 HG13 -0.43 -0.02 -0.13 -0.04 0.97 0.35 1upsA1 VAL 205 HG23 -0.12 0.02 -0.07 -0.04 0.95 0.74 1upsA1 PRO 206 HA 0.08 0.10 0.50 -0.51 4.44 4.61 1upsA1 PRO 206 HB2 0.14 -0.01 0.04 -0.04 2.28 2.41 1upsA1 PRO 206 HB3 0.15 0.00 0.13 -0.04 2.02 2.26 1upsA1 PRO 206 HG2 0.24 0.04 0.05 -0.04 2.03 2.32 1upsA1 PRO 206 HG3 0.26 0.04 0.08 -0.04 2.03 2.36 1upsA1 PRO 206 HD2 -0.54 0.08 0.23 -0.04 3.68 3.40 1upsA1 PRO 206 HD3 0.17 0.17 0.23 -0.04 3.65 4.19 1upsA1 SER 207 H 0.06 0.24 -0.16 -0.55 8.46 8.06 1upsA1 SER 207 HA 0.09 0.09 0.53 -0.75 4.49 4.45 1upsA1 SER 207 HB2 0.15 -0.04 0.05 -0.04 3.95 4.07 1upsA1 SER 207 HB3 0.14 0.10 -0.09 -0.04 3.93 4.03 1upsA1 GLY 208 H 0.11 0.08 0.09 -0.55 8.43 8.16 1upsA1 GLY 208 HA2 0.17 0.03 0.32 -0.51 4.01 4.01 1upsA1 GLY 208 HA3 0.07 0.13 0.37 -0.51 4.01 4.07 1upsA1 ASP 209 H 0.22 0.19 0.01 -0.55 8.40 8.27 1upsA1 ASP 209 HA 0.05 0.26 0.82 -0.75 4.63 5.00 1upsA1 ASP 209 HB2 0.08 0.02 -0.06 -0.04 2.71 2.70 1upsA1 ASP 209 HB3 0.10 -0.04 0.16 -0.04 2.70 2.88 1upsA1 PRO 210 HA 0.23 0.11 0.40 -0.51 4.44 4.67 1upsA1 PRO 210 HB2 0.10 0.10 0.06 -0.04 2.28 2.50 1upsA1 PRO 210 HB3 0.21 -0.03 0.11 -0.04 2.02 2.27 1upsA1 PRO 210 HG2 0.02 0.12 -0.03 -0.04 2.03 2.10 1upsA1 PRO 210 HG3 -0.00 -0.01 -0.00 -0.04 2.03 1.98 1upsA1 PRO 210 HD2 0.03 0.35 0.28 -0.04 3.68 4.30 1upsA1 PRO 210 HD3 -0.02 0.27 -0.12 -0.04 3.65 3.74 1upsA1 THR 211 H 0.06 0.11 -0.31 -0.55 8.28 7.59 1upsA1 THR 211 HA 0.04 0.16 0.59 -0.75 4.39 4.43 1upsA1 THR 211 HB -0.01 0.09 -0.01 -0.04 4.32 4.35 1upsA1 THR 211 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 1upsA1 SER 212 H 0.06 0.37 -0.11 -0.55 8.46 8.23 1upsA1 SER 212 HA -0.01 0.23 0.87 -0.75 4.49 4.83 1upsA1 SER 212 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 1upsA1 SER 212 HB3 0.02 -0.02 -0.09 -0.04 3.93 3.80 1upsA1 GLU 213 H 0.07 0.27 0.01 -0.55 8.60 8.40 1upsA1 GLU 213 HA 0.01 0.11 0.82 -0.75 4.29 4.47 1upsA1 GLU 213 HB2 0.31 -0.01 -0.10 -0.04 2.09 2.25 1upsA1 GLU 213 HB3 -0.04 0.10 -0.09 -0.04 1.99 1.93 1upsA1 GLU 213 HG2 0.07 -0.03 -0.26 -0.04 2.34 2.08 1upsA1 GLU 213 HG3 0.10 -0.10 -0.53 -0.04 2.34 1.76 1upsA1 TYR 214 H 0.12 0.08 0.13 -0.55 8.29 8.06 1upsA1 TYR 214 HA 0.01 0.26 0.58 -0.75 4.56 4.66 1upsA1 TYR 214 HB2 -0.07 -0.05 0.11 -0.04 3.06 3.01 1upsA1 TYR 214 HB3 -0.07 0.03 -0.10 -0.04 2.98 2.79 1upsA1 TYR 214 HD2 -0.05 -0.05 -0.18 -0.04 7.15 6.84 1upsA1 TYR 214 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.60 1upsA1 HIS 215 H 0.13 0.67 0.44 -0.55 8.41 9.11 1upsA1 HIS 215 HA -0.13 0.11 0.68 -0.75 4.63 4.54 1upsA1 HIS 215 HB2 -0.27 0.05 0.10 -0.04 3.26 3.10 1upsA1 HIS 215 HB3 -0.87 -0.05 0.15 -0.04 3.20 2.38 1upsA1 HIS 215 HD2 0.06 0.19 -0.36 -0.04 6.97 6.81 1upsA1 HIS 215 HE1 0.08 -0.00 -0.06 -0.04 7.75 7.72 1upsA1 ILE 216 H -0.51 0.12 0.24 -0.55 8.25 7.55 1upsA1 ILE 216 HA -0.12 0.31 1.15 -0.75 4.18 4.77 1upsA1 ILE 216 HB -0.19 -0.16 0.17 -0.04 1.89 1.67 1upsA1 ILE 216 HG12 0.08 0.02 -0.08 -0.04 1.49 1.46 1upsA1 ILE 216 HG13 0.14 -0.01 -0.18 -0.04 1.21 1.12 1upsA1 ILE 216 HG23 0.17 0.02 -0.13 -0.04 0.93 0.95 1upsA1 ILE 216 HD13 0.34 0.03 -0.07 -0.04 0.88 1.14 1upsA1 TYR 217 H 0.12 0.67 0.43 -0.55 8.29 8.97 1upsA1 TYR 217 HA -0.13 0.26 1.07 -0.75 4.56 5.01 1upsA1 TYR 217 HB2 0.24 -0.08 0.14 -0.04 3.06 3.32 1upsA1 TYR 217 HB3 0.01 0.06 0.04 -0.04 2.98 3.04 1upsA1 TYR 217 HD2 -1.44 0.03 -0.01 -0.04 7.15 5.68 1upsA1 TYR 217 HE2 -0.33 0.07 0.00 -0.04 6.85 6.56 1upsA1 ALA 218 H 0.67 0.50 0.42 -0.55 8.40 9.45 1upsA1 ALA 218 HA 0.71 0.24 1.09 -0.75 4.34 5.62 1upsA1 ALA 218 HB3 0.28 -0.02 -0.04 -0.04 1.41 1.59 1upsA1 MET 219 H 0.31 0.61 0.39 -0.55 8.47 9.24 1upsA1 MET 219 HA -0.05 0.37 0.99 -0.75 4.52 5.07 1upsA1 MET 219 HB2 -0.07 0.02 -0.02 -0.04 2.15 2.04 1upsA1 MET 219 HB3 -0.05 -0.06 0.10 -0.04 2.03 1.97 1upsA1 MET 219 HG2 -0.12 -0.04 -0.55 -0.04 2.63 1.88 1upsA1 MET 219 HG3 -0.84 0.02 -0.13 -0.04 2.56 1.56 1upsA1 MET 219 HE3 -0.44 -0.01 -0.10 -0.04 2.10 1.51 1upsA1 GLU 220 H 0.06 0.69 0.34 -0.55 8.60 9.14 1upsA1 GLU 220 HA 0.24 0.29 1.24 -0.75 4.29 5.30 1upsA1 GLU 220 HB2 0.30 -0.03 0.06 -0.04 2.09 2.38 1upsA1 GLU 220 HB3 0.28 -0.04 0.16 -0.04 1.99 2.35 1upsA1 GLU 220 HG2 0.15 -0.05 -0.23 -0.04 2.34 2.18 1upsA1 GLU 220 HG3 0.40 0.12 -0.11 -0.04 2.34 2.71 1upsA1 TRP 221 H 0.44 0.75 0.32 -0.55 7.97 8.94 1upsA1 TRP 221 HA -0.10 0.24 0.97 -0.75 4.62 4.97 1upsA1 TRP 221 HB2 -0.12 -0.02 0.00 -0.04 3.23 3.05 1upsA1 TRP 221 HB3 0.18 0.00 0.18 -0.04 3.23 3.55 1upsA1 TRP 221 HD1 -0.01 0.24 -0.04 -0.04 7.22 7.36 1upsA1 TRP 221 HE1 -0.03 0.38 -0.07 -0.04 10.20 10.43 1upsA1 TRP 221 HE3 -0.25 0.06 -0.11 -0.04 7.59 7.25 1upsA1 TRP 221 HZ2 -0.45 0.00 -0.12 -0.04 7.44 6.83 1upsA1 TRP 221 HZ3 -0.08 0.11 -0.04 -0.04 7.13 7.09 1upsA1 TRP 221 HH2 -0.22 0.16 0.17 -0.04 7.19 7.26 1upsA1 THR 222 H 0.04 0.68 0.35 -0.55 8.28 8.81 1upsA1 THR 222 HA -0.94 0.17 0.91 -0.75 4.39 3.78 1upsA1 THR 222 HB -0.58 0.07 0.17 -0.04 4.32 3.95 1upsA1 THR 222 HG23 -0.50 0.03 -0.17 -0.04 1.22 0.55 1upsA1 PRO 223 HA -0.19 0.11 0.44 -0.51 4.44 4.30 1upsA1 PRO 223 HB2 -0.14 0.13 0.02 -0.04 2.28 2.25 1upsA1 PRO 223 HB3 -0.13 0.02 0.15 -0.04 2.02 2.01 1upsA1 PRO 223 HG2 -0.26 0.11 -0.09 -0.04 2.03 1.75 1upsA1 PRO 223 HG3 -1.00 0.00 0.03 -0.04 2.03 1.02 1upsA1 PRO 223 HD2 -0.37 0.14 0.18 -0.04 3.68 3.59 1upsA1 PRO 223 HD3 -0.92 0.07 0.19 -0.04 3.65 2.95 1upsA1 THR 224 H -0.12 -0.06 -0.48 -0.55 8.28 7.08 1upsA1 THR 224 HA 0.03 0.20 0.72 -0.75 4.39 4.57 1upsA1 THR 224 HB 0.02 -0.02 -0.00 -0.04 4.32 4.27 1upsA1 THR 224 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.17 1upsA1 ALA 225 H -0.01 0.15 -0.00 -0.55 8.40 8.00 1upsA1 ALA 225 HA -0.02 0.21 0.82 -0.75 4.34 4.60 1upsA1 ALA 225 HB3 -0.16 0.02 -0.18 -0.04 1.41 1.05 1upsA1 LEU 226 H -0.11 0.82 0.40 -0.55 8.37 8.94 1upsA1 LEU 226 HA -0.15 0.22 0.97 -0.75 4.35 4.63 1upsA1 LEU 226 HB2 0.00 -0.07 0.19 -0.04 1.64 1.72 1upsA1 LEU 226 HB3 -0.42 -0.03 0.02 -0.04 1.64 1.17 1upsA1 LEU 226 HG 0.00 0.24 0.02 -0.04 1.64 1.86 1upsA1 LEU 226 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1upsA1 LEU 226 HD23 -0.30 0.01 -0.00 -0.04 0.89 0.56 1upsA1 LYS 227 H -0.26 0.62 0.30 -0.55 8.42 8.52 1upsA1 LYS 227 HA -0.23 0.26 1.15 -0.75 4.32 4.75 1upsA1 LYS 227 HB2 0.09 -0.02 0.17 -0.04 1.87 2.07 1upsA1 LYS 227 HB3 -0.15 0.00 0.02 -0.04 1.79 1.62 1upsA1 LYS 227 HG2 -0.15 0.05 -0.03 -0.04 1.46 1.29 1upsA1 LYS 227 HG3 -0.11 -0.06 -0.36 -0.04 1.46 0.88 1upsA1 LYS 227 HD2 0.12 -0.02 -0.07 -0.04 1.69 1.68 1upsA1 LYS 227 HD3 0.10 0.01 -0.06 -0.04 1.68 1.68 1upsA1 LYS 227 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.84 1upsA1 LYS 227 HE3 0.02 -0.04 -0.13 -0.04 2.99 2.80 1upsA1 PHE 228 H -0.03 0.76 0.43 -0.55 8.34 8.95 1upsA1 PHE 228 HA 0.20 0.35 1.13 -0.75 4.62 5.54 1upsA1 PHE 228 HB2 -0.17 -0.09 0.19 -0.04 3.15 3.04 1upsA1 PHE 228 HB3 -0.16 0.07 0.07 -0.04 3.06 2.99 1upsA1 PHE 228 HD2 -0.01 0.09 -0.12 -0.04 7.28 7.19 1upsA1 PHE 228 HE2 -0.11 -0.02 -0.13 -0.04 7.38 7.07 1upsA1 PHE 228 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.04 1upsA1 TYR 229 H 0.72 0.70 0.39 -0.55 8.29 9.55 1upsA1 TYR 229 HA 0.41 0.24 0.82 -0.75 4.56 5.28 1upsA1 TYR 229 HB2 0.32 -0.04 -0.03 -0.04 3.06 3.27 1upsA1 TYR 229 HB3 0.26 -0.08 -0.30 -0.04 2.98 2.82 1upsA1 TYR 229 HD2 0.16 0.01 -0.44 -0.04 7.15 6.84 1upsA1 TYR 229 HE2 0.13 0.00 -0.13 -0.04 6.85 6.82 1upsA1 TYR 230 H 0.50 0.71 0.25 -0.55 8.29 9.20 1upsA1 TYR 230 HA -0.14 0.30 1.09 -0.75 4.56 5.06 1upsA1 TYR 230 HB2 0.15 -0.01 0.06 -0.04 3.06 3.23 1upsA1 TYR 230 HB3 0.10 0.04 0.19 -0.04 2.98 3.27 1upsA1 TYR 230 HD2 -0.40 -0.01 0.00 -0.04 7.15 6.70 1upsA1 TYR 230 HE2 -0.30 0.02 0.00 -0.04 6.85 6.53 1upsA1 ASP 231 H -0.62 0.69 0.33 -0.55 8.40 8.25 1upsA1 ASP 231 HA -0.84 -0.01 0.37 -0.75 4.63 3.39 1upsA1 ASP 231 HB2 -0.64 0.12 -0.05 -0.04 2.71 2.10 1upsA1 ASP 231 HB3 -1.68 0.03 0.23 -0.04 2.70 1.24 1upsA1 ASN 232 H 0.03 0.07 -0.43 -0.55 8.53 7.65 1upsA1 ASN 232 HA 0.15 -0.04 0.11 -0.75 4.76 4.23 1upsA1 ASN 232 HB2 0.11 0.26 -0.07 -0.04 2.88 3.14 1upsA1 ASN 232 HB3 0.07 -0.03 0.10 -0.04 2.79 2.89 1upsA1 ASN 232 HD21 0.24 0.00 -0.13 -0.04 7.03 7.11 1upsA1 ASN 232 HD22 0.27 0.06 -0.14 -0.04 7.74 7.88 1upsA1 GLU 233 H 0.21 0.42 -0.47 -0.55 8.60 8.21 1upsA1 GLU 233 HA 0.27 0.15 0.91 -0.75 4.29 4.86 1upsA1 GLU 233 HB2 0.15 0.06 -0.05 -0.04 2.09 2.21 1upsA1 GLU 233 HB3 0.21 0.10 0.06 -0.04 1.99 2.32 1upsA1 GLU 233 HG2 0.19 0.16 -0.20 -0.04 2.34 2.44 1upsA1 GLU 233 HG3 0.14 -0.05 0.05 -0.04 2.34 2.44 1upsA1 LEU 234 H 0.24 0.13 0.09 -0.55 8.37 8.29 1upsA1 LEU 234 HA -0.26 0.08 0.37 -0.75 4.35 3.78 1upsA1 LEU 234 HB2 0.06 0.01 0.06 -0.04 1.64 1.73 1upsA1 LEU 234 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1upsA1 LEU 234 HG -0.09 0.01 -0.25 -0.04 1.64 1.27 1upsA1 LEU 234 HD13 -0.45 0.05 -0.01 -0.04 0.93 0.48 1upsA1 LEU 234 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1upsA1 PHE 235 H 0.07 0.52 0.51 -0.55 8.34 8.88 1upsA1 PHE 235 HA 0.03 0.16 0.86 -0.75 4.62 4.91 1upsA1 PHE 235 HB2 0.29 -0.01 0.01 -0.04 3.15 3.40 1upsA1 PHE 235 HB3 0.15 0.01 0.01 -0.04 3.06 3.19 1upsA1 PHE 235 HD2 -0.27 -0.01 -0.05 -0.04 7.28 6.91 1upsA1 PHE 235 HE2 -0.25 0.13 -0.05 -0.04 7.38 7.17 1upsA1 PHE 235 HZ -0.03 0.05 -0.23 -0.04 7.32 7.07 1upsA1 LYS 236 H 0.02 0.26 0.40 -0.55 8.42 8.54 1upsA1 LYS 236 HA -0.20 0.18 0.79 -0.75 4.32 4.33 1upsA1 LYS 236 HB2 -0.37 0.08 -0.18 -0.04 1.87 1.36 1upsA1 LYS 236 HB3 -0.13 -0.08 0.00 -0.04 1.79 1.54 1upsA1 LYS 236 HG2 -0.12 0.01 -0.23 -0.04 1.46 1.09 1upsA1 LYS 236 HG3 -0.24 0.05 0.11 -0.04 1.46 1.35 1upsA1 LYS 236 HD2 -0.41 -0.01 -0.03 -0.04 1.69 1.20 1upsA1 LYS 236 HD3 -0.65 -0.03 -0.11 -0.04 1.68 0.84 1upsA1 LYS 236 HE2 -0.23 0.00 -0.15 -0.04 2.99 2.57 1upsA1 LYS 236 HE3 -0.22 0.00 -0.05 -0.04 2.99 2.68 1upsA1 VAL 237 H -0.12 0.33 0.26 -0.55 8.24 8.16 1upsA1 VAL 237 HA -0.11 0.27 1.12 -0.75 4.13 4.65 1upsA1 VAL 237 HB -0.19 0.00 0.12 -0.04 2.12 2.01 1upsA1 VAL 237 HG13 -0.81 -0.02 -0.18 -0.04 0.97 -0.08 1upsA1 VAL 237 HG23 -0.13 -0.02 -0.16 -0.04 0.95 0.60 1upsA1 ILE 238 H -0.12 0.76 0.36 -0.55 8.25 8.70 1upsA1 ILE 238 HA -0.12 0.16 0.87 -0.75 4.18 4.33 1upsA1 ILE 238 HB 0.10 -0.05 0.18 -0.04 1.89 2.08 1upsA1 ILE 238 HG12 -0.07 0.06 0.01 -0.04 1.49 1.45 1upsA1 ILE 238 HG13 0.04 -0.07 -0.37 -0.04 1.21 0.77 1upsA1 ILE 238 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1upsA1 ILE 238 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1upsA1 TYR 239 H -0.03 0.21 0.18 -0.55 8.29 8.10 1upsA1 TYR 239 HA -0.14 0.10 0.86 -0.75 4.56 4.62 1upsA1 TYR 239 HB2 -0.16 0.06 0.13 -0.04 3.06 3.05 1upsA1 TYR 239 HB3 -0.45 -0.00 0.03 -0.04 2.98 2.52 1upsA1 TYR 239 HD2 -0.24 0.12 -0.03 -0.04 7.15 6.96 1upsA1 TYR 239 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.73 1upsA1 GLY 240 H 0.06 0.65 0.33 -0.55 8.43 8.92 1upsA1 GLY 240 HA2 0.11 0.05 0.38 -0.51 4.01 4.04 1upsA1 GLY 240 HA3 0.14 0.05 0.75 -0.51 4.01 4.44 1upsA1 SER 241 H 0.15 0.33 0.10 -0.55 8.46 8.50 1upsA1 SER 241 HA -0.22 0.07 0.47 -0.75 4.49 4.05 1upsA1 SER 241 HB2 0.22 -0.05 -0.03 -0.04 3.95 4.05 1upsA1 SER 241 HB3 0.14 -0.06 -0.55 -0.04 3.93 3.41 1upsA1 PRO 242 HA -0.48 0.02 0.46 -0.51 4.44 3.93 1upsA1 PRO 242 HB2 -0.63 0.07 -0.05 -0.04 2.28 1.63 1upsA1 PRO 242 HB3 -1.02 -0.08 0.03 -0.04 2.02 0.91 1upsA1 PRO 242 HG2 -1.07 0.05 -0.09 -0.04 2.03 0.88 1upsA1 PRO 242 HG3 -1.71 0.01 -0.07 -0.04 2.03 0.21 1upsA1 PRO 242 HD2 -1.08 0.13 0.10 -0.04 3.68 2.79 1upsA1 PRO 242 HD3 -1.42 0.16 0.07 -0.04 3.65 2.42 1upsA1 ASP 243 H -0.51 0.06 0.07 -0.55 8.40 7.47 1upsA1 ASP 243 HA -0.06 0.26 0.86 -0.75 4.63 4.94 1upsA1 ASP 243 HB2 0.08 0.01 0.17 -0.04 2.71 2.92 1upsA1 ASP 243 HB3 0.09 0.14 -0.04 -0.04 2.70 2.85 1upsA1 TYR 244 H -0.43 0.33 -0.16 -0.55 8.29 7.48 1upsA1 TYR 244 HA -0.06 0.16 0.59 -0.75 4.56 4.50 1upsA1 TYR 244 HB2 -0.03 -0.05 0.10 -0.04 3.06 3.04 1upsA1 TYR 244 HB3 -0.02 0.10 0.01 -0.04 2.98 3.03 1upsA1 TYR 244 HD2 -0.01 0.22 -0.25 -0.04 7.15 7.07 1upsA1 TYR 244 HE2 -0.04 0.09 -0.03 -0.04 6.85 6.83 1upsA1 GLU 245 H 0.10 0.08 0.08 -0.55 8.60 8.31 1upsA1 GLU 245 HA 0.06 0.25 0.10 -0.75 4.29 3.94 1upsA1 GLU 245 HB2 -0.02 -0.09 0.00 -0.04 2.09 1.95 1upsA1 GLU 245 HB3 -0.06 0.05 -0.18 -0.04 1.99 1.75 1upsA1 GLU 245 HG2 -0.09 -0.01 -0.23 -0.04 2.34 1.96 1upsA1 GLU 245 HG3 -0.05 -0.03 -0.04 -0.04 2.34 2.19 1upsA1 MET 246 H 0.15 0.57 0.35 -0.55 8.47 8.99 1upsA1 MET 246 HA -0.01 0.13 0.92 -0.75 4.52 4.80 1upsA1 MET 246 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 1upsA1 MET 246 HB3 -0.10 0.03 -0.10 -0.04 2.03 1.81 1upsA1 MET 246 HG2 0.01 -0.08 -0.40 -0.04 2.63 2.12 1upsA1 MET 246 HG3 0.09 0.10 -0.41 -0.04 2.56 2.30 1upsA1 MET 246 HE3 -0.21 -0.05 -0.46 -0.04 2.10 1.34 1upsA1 GLY 247 H -0.21 0.58 0.28 -0.55 8.43 8.53 1upsA1 GLY 247 HA2 -0.02 0.30 0.95 -0.51 4.01 4.73 1upsA1 GLY 247 HA3 -0.29 -0.01 0.31 -0.51 4.01 3.51 1upsA1 THR 248 H 0.31 0.15 0.28 -0.55 8.28 8.47 1upsA1 THR 248 HA 0.20 0.31 1.04 -0.75 4.39 5.19 1upsA1 THR 248 HB 0.38 -0.05 0.14 -0.04 4.32 4.74 1upsA1 THR 248 HG23 0.72 0.00 -0.15 -0.04 1.22 1.75 1upsA1 ILE 249 H 0.01 0.80 0.43 -0.55 8.25 8.94 1upsA1 ILE 249 HA 0.08 0.27 1.08 -0.75 4.18 4.86 1upsA1 ILE 249 HB -1.66 -0.05 0.02 -0.04 1.89 0.16 1upsA1 ILE 249 HG12 -0.14 0.03 -0.08 -0.04 1.49 1.27 1upsA1 ILE 249 HG13 -0.25 -0.08 -0.38 -0.04 1.21 0.46 1upsA1 ILE 249 HG23 -0.11 0.01 -0.19 -0.04 0.93 0.61 1upsA1 ILE 249 HD13 -0.92 -0.01 -0.15 -0.04 0.88 -0.24 1upsA1 LEU 250 H 0.05 0.62 0.32 -0.55 8.37 8.81 1upsA1 LEU 250 HA 0.41 0.29 1.06 -0.75 4.35 5.37 1upsA1 LEU 250 HB2 -0.24 -0.05 0.16 -0.04 1.64 1.47 1upsA1 LEU 250 HB3 -0.05 0.02 0.05 -0.04 1.64 1.63 1upsA1 LEU 250 HG 0.25 -0.03 -0.23 -0.04 1.64 1.59 1upsA1 LEU 250 HD13 -0.30 -0.01 -0.07 -0.04 0.93 0.52 1upsA1 LEU 250 HD23 -0.00 0.02 0.10 -0.04 0.89 0.96 1upsA1 ASN 251 H 0.40 0.66 0.36 -0.55 8.53 9.40 1upsA1 ASN 251 HA 0.03 0.26 0.84 -0.75 4.76 5.14 1upsA1 ASN 251 HB2 -0.48 0.04 -0.10 -0.04 2.88 2.30 1upsA1 ASN 251 HB3 -0.21 -0.02 -0.24 -0.04 2.79 2.28 1upsA1 ASN 251 HD21 -0.25 -0.03 -0.22 -0.04 7.03 6.50 1upsA1 ASN 251 HD22 -1.41 0.01 -0.23 -0.04 7.74 6.06 1upsA1 ILE 252 H -0.28 0.42 0.29 -0.55 8.25 8.13 1upsA1 ILE 252 HA -0.30 0.15 0.92 -0.75 4.18 4.19 1upsA1 ILE 252 HB -0.14 -0.01 -0.12 -0.04 1.89 1.59 1upsA1 ILE 252 HG12 0.13 0.02 -0.17 -0.04 1.49 1.43 1upsA1 ILE 252 HG13 -0.01 0.12 0.04 -0.04 1.21 1.32 1upsA1 ILE 252 HG23 0.05 0.04 -0.14 -0.04 0.93 0.84 1upsA1 ILE 252 HD13 0.03 0.01 -0.34 -0.04 0.88 0.55 1upsA1 TYR 253 H -0.20 0.71 0.39 -0.55 8.29 8.64 1upsA1 TYR 253 HA -0.16 0.35 1.14 -0.75 4.56 5.14 1upsA1 TYR 253 HB2 -0.77 -0.11 0.03 -0.04 3.06 2.16 1upsA1 TYR 253 HB3 -0.25 -0.01 -0.04 -0.04 2.98 2.64 1upsA1 TYR 253 HD2 -0.52 0.07 -0.24 -0.04 7.15 6.41 1upsA1 TYR 253 HE2 -0.14 0.01 -0.24 -0.04 6.85 6.43 1upsA1 THR 254 H 0.10 0.58 0.31 -0.55 8.28 8.73 1upsA1 THR 254 HA -0.07 0.02 0.09 -0.75 4.39 3.67 1upsA1 THR 254 HB 0.10 0.10 0.17 -0.04 4.32 4.65 1upsA1 THR 254 HG23 0.21 0.00 -0.08 -0.04 1.22 1.32 1upsA1 ASP 255 H 0.05 0.35 0.10 -0.55 8.40 8.36 1upsA1 ASP 255 HA 0.07 -0.02 0.25 -0.75 4.63 4.18 1upsA1 ASP 255 HB2 0.17 0.19 0.12 -0.04 2.71 3.15 1upsA1 ASP 255 HB3 0.14 0.01 0.18 -0.04 2.70 2.99 1upsA1 ALA 256 H -0.03 0.04 -0.38 -0.55 8.40 7.47 1upsA1 ALA 256 HA 0.03 0.27 0.67 -0.75 4.34 4.55 1upsA1 ALA 256 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 1upsA1 GLY 257 H -0.14 0.20 0.04 -0.55 8.43 7.98 1upsA1 GLY 257 HA2 -0.11 0.13 0.34 -0.51 4.01 3.86 1upsA1 GLY 257 HA3 -0.16 0.08 0.27 -0.51 4.01 3.69 1upsA1 SER 258 H -0.34 -0.01 -0.46 -0.55 8.46 7.10 1upsA1 SER 258 HA -0.70 0.20 0.63 -0.75 4.49 3.86 1upsA1 SER 258 HB2 -1.36 0.11 0.04 -0.04 3.95 2.69 1upsA1 SER 258 HB3 -1.68 0.06 -0.08 -0.04 3.93 2.20 1upsA1 GLY 259 H -0.18 0.43 -0.52 -0.55 8.43 7.62 1upsA1 GLY 259 HA2 -0.09 0.04 0.22 -0.51 4.01 3.67 1upsA1 GLY 259 HA3 -0.12 0.19 0.60 -0.51 4.01 4.17 1upsA1 ALA 260 H -0.06 0.14 0.12 -0.55 8.40 8.05 1upsA1 ALA 260 HA 0.01 -0.01 0.52 -0.75 4.34 4.10 1upsA1 ALA 260 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 1upsA1 HIS 261 H 0.15 0.07 0.21 -0.55 8.41 8.29 1upsA1 HIS 261 HA -0.08 0.19 0.47 -0.75 4.63 4.45 1upsA1 HIS 261 HB2 -0.32 0.20 0.11 -0.04 3.26 3.21 1upsA1 HIS 261 HB3 0.04 -0.08 0.15 -0.04 3.20 3.27 1upsA1 HIS 261 HD2 0.37 0.19 -0.22 -0.04 6.97 7.26 1upsA1 HIS 261 HE1 0.16 -0.00 0.02 -0.04 7.75 7.88 1upsA1 ASN 262 H -0.07 0.16 0.21 -0.55 8.53 8.29 1upsA1 ASN 262 HA -0.04 0.17 0.81 -0.75 4.76 4.95 1upsA1 ASN 262 HB2 -0.04 -0.06 0.19 -0.04 2.88 2.93 1upsA1 ASN 262 HB3 -0.04 -0.06 0.16 -0.04 2.79 2.81 1upsA1 ASN 262 HD21 -0.08 0.72 -0.10 -0.04 7.03 7.53 1upsA1 ASN 262 HD22 -0.04 -0.14 -0.08 -0.04 7.74 7.44 1upsA1 ASP 263 H -0.01 0.13 0.09 -0.55 8.40 8.06 1upsA1 ASP 263 HA 0.27 0.22 0.44 -0.75 4.63 4.81 1upsA1 ASP 263 HB2 0.07 -0.01 0.09 -0.04 2.71 2.83 1upsA1 ASP 263 HB3 0.17 0.01 0.16 -0.04 2.70 3.00 1upsA1 VAL 264 H -0.24 0.10 -0.41 -0.55 8.24 7.14 1upsA1 VAL 264 HA -0.02 0.11 0.80 -0.75 4.13 4.26 1upsA1 VAL 264 HB -0.20 0.05 0.10 -0.04 2.12 2.03 1upsA1 VAL 264 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.74 1upsA1 VAL 264 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.81 1upsA1 TRP 265 H 0.16 0.22 0.18 -0.55 7.97 7.98 1upsA1 TRP 265 HA -0.01 0.14 0.70 -0.75 4.62 4.69 1upsA1 TRP 265 HB2 -0.01 0.01 0.01 -0.04 3.23 3.19 1upsA1 TRP 265 HB3 -0.01 -0.09 0.04 -0.04 3.23 3.12 1upsA1 TRP 265 HD1 0.02 0.13 -0.24 -0.04 7.22 7.08 1upsA1 TRP 265 HE1 0.06 0.01 -0.10 -0.04 10.20 10.13 1upsA1 TRP 265 HE3 0.01 0.02 0.01 -0.04 7.59 7.59 1upsA1 TRP 265 HZ2 -0.82 -0.00 -0.03 -0.04 7.44 6.55 1upsA1 TRP 265 HZ3 -0.00 -0.02 -0.31 -0.04 7.13 6.76 1upsA1 TRP 265 HH2 -0.22 -0.02 -0.07 -0.04 7.19 6.84 1upsA1 PRO 266 HA 0.59 0.06 0.41 -0.51 4.44 4.98 1upsA1 PRO 266 HB2 0.10 0.04 -0.29 -0.04 2.28 2.09 1upsA1 PRO 266 HB3 0.26 0.05 -0.15 -0.04 2.02 2.14 1upsA1 PRO 266 HG2 -0.20 0.04 -0.05 -0.04 2.03 1.78 1upsA1 PRO 266 HG3 0.01 -0.05 -0.02 -0.04 2.03 1.92 1upsA1 PRO 266 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1upsA1 PRO 266 HD3 0.02 0.14 0.28 -0.04 3.65 4.05 1upsA1 LYS 267 H 0.28 0.38 0.23 -0.55 8.42 8.76 1upsA1 LYS 267 HA -0.22 0.13 0.79 -0.75 4.32 4.26 1upsA1 LYS 267 HB2 0.13 -0.11 0.09 -0.04 1.87 1.93 1upsA1 LYS 267 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 1upsA1 LYS 267 HG2 -0.20 -0.01 0.06 -0.04 1.46 1.27 1upsA1 LYS 267 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1upsA1 LYS 267 HD2 -0.24 0.02 0.03 -0.04 1.69 1.45 1upsA1 LYS 267 HD3 -0.54 0.11 -0.07 -0.04 1.68 1.15 1upsA1 LYS 267 HE2 -2.59 -0.06 -0.04 -0.04 2.99 0.26 1upsA1 LYS 267 HE3 -0.55 -0.09 0.06 -0.04 2.99 2.38 1upsA1 GLU 268 H -0.15 0.23 0.17 -0.55 8.60 8.31 1upsA1 GLU 268 HA 0.18 0.29 0.91 -0.75 4.29 4.91 1upsA1 GLU 268 HB2 0.09 0.09 -0.09 -0.04 2.09 2.14 1upsA1 GLU 268 HB3 0.14 -0.05 -0.33 -0.04 1.99 1.71 1upsA1 GLU 268 HG2 -0.03 0.08 -0.18 -0.04 2.34 2.17 1upsA1 GLU 268 HG3 -0.02 -0.01 -0.19 -0.04 2.34 2.08 1upsA1 TRP 269 H 0.42 0.43 0.25 -0.55 7.97 8.52 1upsA1 TRP 269 HA -0.10 0.22 0.47 -0.75 4.62 4.46 1upsA1 TRP 269 HB2 -0.07 0.18 0.20 -0.04 3.23 3.50 1upsA1 TRP 269 HB3 -0.05 -0.13 0.00 -0.04 3.23 3.02 1upsA1 TRP 269 HD1 -0.06 0.08 0.01 -0.04 7.22 7.21 1upsA1 TRP 269 HE1 -0.10 -0.02 -0.24 -0.04 10.20 9.80 1upsA1 TRP 269 HE3 -0.03 0.05 -0.18 -0.04 7.59 7.39 1upsA1 TRP 269 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1upsA1 TRP 269 HZ3 -0.04 -0.00 -0.15 -0.04 7.13 6.89 1upsA1 TRP 269 HH2 0.10 -0.02 -0.21 -0.04 7.19 7.01 1upsA1 ALA 270 H -0.03 0.64 0.27 -0.55 8.40 8.74 1upsA1 ALA 270 HA -0.31 0.38 1.09 -0.75 4.34 4.75 1upsA1 ALA 270 HB3 -0.07 -0.00 -0.08 -0.04 1.41 1.21 1upsA1 ILE 271 H -0.49 0.74 0.32 -0.55 8.25 8.26 1upsA1 ILE 271 HA -0.29 0.18 1.17 -0.75 4.18 4.49 1upsA1 ILE 271 HB -0.82 -0.06 0.17 -0.04 1.89 1.13 1upsA1 ILE 271 HG12 -1.20 -0.00 -0.09 -0.04 1.49 0.16 1upsA1 ILE 271 HG13 -1.48 -0.06 -0.45 -0.04 1.21 -0.82 1upsA1 ILE 271 HG23 -0.25 -0.02 -0.09 -0.04 0.93 0.53 1upsA1 ILE 271 HD13 -1.19 -0.00 -0.08 -0.04 0.88 -0.44 1upsA1 ASP 272 H -0.04 0.65 0.38 -0.55 8.40 8.84 1upsA1 ASP 272 HA 0.02 0.19 0.47 -0.75 4.63 4.56 1upsA1 ASP 272 HB2 -0.37 -0.04 0.03 -0.04 2.71 2.28 1upsA1 ASP 272 HB3 -0.25 -0.05 0.17 -0.04 2.70 2.52 1upsA1 TYR 273 H -0.17 0.19 0.24 -0.55 8.29 7.99 1upsA1 TYR 273 HA 0.05 0.21 0.58 -0.75 4.56 4.65 1upsA1 TYR 273 HB2 -0.10 -0.01 0.05 -0.04 3.06 2.96 1upsA1 TYR 273 HB3 -0.03 0.16 -0.06 -0.04 2.98 3.01 1upsA1 TYR 273 HD2 -0.02 0.04 -0.35 -0.04 7.15 6.78 1upsA1 TYR 273 HE2 0.11 -0.01 -0.17 -0.04 6.85 6.74 1upsA1 MET 274 H -0.04 0.56 0.35 -0.55 8.47 8.80 1upsA1 MET 274 HA 0.11 0.36 0.88 -0.75 4.52 5.11 1upsA1 MET 274 HB2 0.20 0.00 0.07 -0.04 2.15 2.38 1upsA1 MET 274 HB3 0.29 -0.10 0.13 -0.04 2.03 2.32 1upsA1 MET 274 HG2 0.39 -0.01 -0.31 -0.04 2.63 2.65 1upsA1 MET 274 HG3 0.18 0.07 0.00 -0.04 2.56 2.77 1upsA1 MET 274 HE3 0.43 -0.00 -0.14 -0.04 2.10 2.34 1upsA1 ARG 275 H 0.17 0.70 0.36 -0.55 8.46 9.14 1upsA1 ARG 275 HA -0.29 0.23 1.02 -0.75 4.34 4.55 1upsA1 ARG 275 HB2 -0.48 -0.02 0.02 -0.04 1.90 1.38 1upsA1 ARG 275 HB3 -1.43 0.04 0.03 -0.04 1.80 0.40 1upsA1 ARG 275 HG2 -0.44 -0.01 -0.00 -0.04 1.67 1.18 1upsA1 ARG 275 HG3 -0.18 -0.11 -0.48 -0.04 1.67 0.85 1upsA1 ARG 275 HD2 -0.27 0.03 -0.17 -0.04 3.22 2.76 1upsA1 ARG 275 HD3 -0.37 0.04 -0.06 -0.04 3.22 2.79 1upsA1 VAL 276 H -0.37 0.68 0.39 -0.55 8.24 8.38 1upsA1 VAL 276 HA -0.07 0.39 1.08 -0.75 4.13 4.78 1upsA1 VAL 276 HB -0.14 -0.10 0.10 -0.04 2.12 1.94 1upsA1 VAL 276 HG13 -0.58 0.02 -0.18 -0.04 0.97 0.19 1upsA1 VAL 276 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.84 1upsA1 TRP 277 H 0.41 0.65 0.35 -0.55 7.97 8.83 1upsA1 TRP 277 HA 0.06 0.17 1.14 -0.75 4.62 5.23 1upsA1 TRP 277 HB2 -0.05 -0.02 0.03 -0.04 3.23 3.15 1upsA1 TRP 277 HB3 0.14 -0.01 -0.09 -0.04 3.23 3.24 1upsA1 TRP 277 HD1 0.02 -0.09 -0.42 -0.04 7.22 6.68 1upsA1 TRP 277 HE1 -0.06 0.43 0.07 -0.04 10.20 10.60 1upsA1 TRP 277 HE3 0.22 0.13 -0.11 -0.04 7.59 7.79 1upsA1 TRP 277 HZ2 -0.10 0.20 -0.12 -0.04 7.44 7.38 1upsA1 TRP 277 HZ3 0.31 -0.02 -0.21 -0.04 7.13 7.17 1upsA1 TRP 277 HH2 0.05 -0.01 -0.18 -0.04 7.19 7.02 1upsA1 LYS 278 H 0.32 0.65 0.36 -0.55 8.42 9.20 1upsA1 LYS 278 HA 0.23 0.16 0.94 -0.75 4.32 4.88 1upsA1 LYS 278 HB2 0.09 -0.02 0.09 -0.04 1.87 1.98 1upsA1 LYS 278 HB3 0.03 0.08 0.04 -0.04 1.79 1.90 1upsA1 LYS 278 HG2 0.12 -0.10 -0.31 -0.04 1.46 1.13 1upsA1 LYS 278 HG3 0.08 -0.00 -0.04 -0.04 1.46 1.46 1upsA1 LYS 278 HD2 0.07 -0.02 0.00 -0.04 1.69 1.70 1upsA1 LYS 278 HD3 0.14 0.04 -0.00 -0.04 1.68 1.81 1upsA1 LYS 278 HE2 0.10 -0.04 -0.08 -0.04 2.99 2.93 1upsA1 LYS 278 HE3 0.07 -0.07 -0.03 -0.04 2.99 2.92 1upsA1 PRO 279 HA -0.84 0.19 0.59 -0.51 4.44 3.87 1upsA1 PRO 279 HB2 -0.52 0.03 -0.03 -0.04 2.28 1.72 1upsA1 PRO 279 HB3 -0.75 0.06 0.04 -0.04 2.02 1.33 1upsA1 PRO 279 HG2 -0.61 -0.10 0.02 -0.04 2.03 1.30 1upsA1 PRO 279 HG3 -2.03 0.06 -0.13 -0.04 2.03 -0.10 1upsA1 PRO 279 HD2 -0.18 0.14 0.21 -0.04 3.68 3.80 1upsA1 PRO 279 HD3 -0.09 0.13 0.11 -0.04 3.65 3.76 1upsA1 VAL 280 H -0.30 0.70 0.37 -0.55 8.24 8.46 1upsA1 VAL 280 HA -0.09 0.08 0.39 -0.75 4.13 3.75 1upsA1 VAL 280 HB -0.07 -0.01 0.03 -0.04 2.12 2.03 1upsA1 VAL 280 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 1upsA1 VAL 280 HG23 -0.13 0.07 0.05 -0.04 0.95 0.90 1upsA1 ASP 281 H -0.21 0.09 -0.18 -0.55 8.40 7.55 1upsA1 ASP 281 HA -0.09 0.18 0.65 -0.75 4.63 4.62 1upsA1 ASP 281 HB2 -0.12 0.03 0.06 -0.04 2.71 2.63 1upsA1 ASP 281 HB3 -0.07 0.01 0.13 -0.04 2.70 2.72 1upsA1 GLY 282 H -0.22 0.27 -0.49 -0.55 8.43 7.45 1upsA1 GLY 282 HA2 -0.24 0.03 0.30 -0.51 4.01 3.60 1upsA1 GLY 282 HA3 -0.10 0.11 0.48 -0.51 4.01 3.99 1upsA1 TYR 283 H -0.03 0.14 0.16 -0.55 8.29 8.00 1upsA1 TYR 283 HA -0.05 0.14 0.87 -0.75 4.56 4.77 1upsA1 TYR 283 HB2 -0.19 0.00 0.09 -0.04 3.06 2.92 1upsA1 TYR 283 HB3 -0.13 0.07 0.09 -0.04 2.98 2.96 1upsA1 TYR 283 HD2 -0.06 0.02 0.05 -0.04 7.15 7.12 1upsA1 TYR 283 HE2 0.14 0.01 -0.02 -0.04 6.85 6.93 1upsA1 LYS 284 H 0.12 0.10 0.13 -0.55 8.42 8.21 1upsA1 LYS 284 HA 0.03 0.08 0.58 -0.75 4.32 4.26 1upsA1 LYS 284 HB2 0.06 -0.05 0.12 -0.04 1.87 1.96 1upsA1 LYS 284 HB3 0.04 0.10 0.06 -0.04 1.79 1.95 1upsA1 GLU 285 H 0.02 0.15 0.18 -0.55 8.60 8.39 1upsA1 GLU 285 HA -0.03 0.11 0.53 -0.75 4.29 4.15 1upsA1 SER 286 H 0.03 0.13 -0.21 -0.55 8.46 7.87 1upsA1 SER 286 HA 0.05 0.22 0.33 -0.75 4.49 4.33 1upsA1 SER 286 HB2 0.05 0.09 -0.13 -0.04 3.95 3.92 1upsA1 SER 286 HB3 0.05 -0.04 -0.07 -0.04 3.93 3.83 1upsA1 LEU 289 HA 0.03 -0.02 0.22 -0.75 4.35 3.82 1upsA1 LEU 289 HB2 0.02 -0.01 0.19 -0.04 1.64 1.79 1upsA1 LEU 289 HB3 0.01 -0.02 0.09 -0.04 1.64 1.67 1upsA1 LEU 289 HG 0.03 -0.01 -0.05 -0.04 1.64 1.56 1upsA1 LEU 289 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1upsA1 LEU 289 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1upsA1 ASN 290 H 0.05 0.15 -0.01 -0.55 8.53 8.17 1upsA1 ASN 290 HA -0.09 -0.01 0.47 -0.75 4.76 4.37 1upsA1 ASN 290 HB2 0.11 -0.03 0.06 -0.04 2.88 2.98 1upsA1 ASN 290 HB3 -0.45 0.05 -0.06 -0.04 2.79 2.29 1upsA1 ASN 290 HD21 0.10 -0.03 -0.03 -0.04 7.03 7.02 1upsA1 ASN 290 HD22 0.19 0.00 -0.04 -0.04 7.74 7.85 1upsA1 ASN 291 H -0.21 0.20 0.34 -0.55 8.53 8.31 1upsA1 ASN 291 HA 0.01 0.34 0.97 -0.75 4.76 5.32 1upsA1 ASN 291 HB2 -0.06 0.13 0.15 -0.04 2.88 3.06 1upsA1 ASN 291 HB3 -0.00 -0.07 0.09 -0.04 2.79 2.77 1upsA1 ASN 291 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.94 1upsA1 ASN 291 HD22 -0.04 -0.14 0.02 -0.04 7.74 7.54 1upsA1 TYR 292 H 0.27 0.46 0.39 -0.55 8.29 8.86 1upsA1 TYR 292 HA 0.14 0.24 0.95 -0.75 4.56 5.14 1upsA1 TYR 292 HB2 0.19 -0.05 -0.11 -0.04 3.06 3.06 1upsA1 TYR 292 HB3 0.16 0.07 -0.12 -0.04 2.98 3.05 1upsA1 TYR 292 HD2 0.13 0.06 -0.40 -0.04 7.15 6.89 1upsA1 TYR 292 HE2 0.11 -0.00 -0.15 -0.04 6.85 6.77 1upsA1 LEU 293 H 0.28 0.63 0.31 -0.55 8.37 9.04 1upsA1 LEU 293 HA 0.44 0.38 0.94 -0.75 4.35 5.35 1upsA1 LEU 293 HB2 0.38 -0.03 0.10 -0.04 1.64 2.05 1upsA1 LEU 293 HB3 0.52 -0.03 0.08 -0.04 1.64 2.17 1upsA1 LEU 293 HG 0.12 -0.01 -0.02 -0.04 1.64 1.69 1upsA1 LEU 293 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1upsA1 LEU 293 HD23 0.05 0.04 -0.02 -0.04 0.89 0.92 1upsA1 ILE 294 H 0.45 0.26 0.18 -0.55 8.25 8.59 1upsA1 ILE 294 HA 0.18 0.36 0.99 -0.75 4.18 4.95 1upsA1 ILE 294 HB -0.30 -0.06 0.12 -0.04 1.89 1.61 1upsA1 ILE 294 HG12 -0.10 0.04 -0.22 -0.04 1.49 1.18 1upsA1 ILE 294 HG13 -0.07 0.00 -0.53 -0.04 1.21 0.57 1upsA1 ILE 294 HG23 -0.20 -0.01 -0.22 -0.04 0.93 0.46 1upsA1 ILE 294 HD13 -1.05 -0.00 -0.17 -0.04 0.88 -0.39 1upsA1 ARG 295 H 0.17 0.56 0.27 -0.55 8.46 8.91 1upsA1 ARG 295 HA -0.24 0.31 0.91 -0.75 4.34 4.57 1upsA1 ARG 295 HB2 -0.65 -0.04 -0.13 -0.04 1.90 1.03 1upsA1 ARG 295 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.65 1upsA1 ARG 295 HG2 -0.29 0.10 -0.29 -0.04 1.67 1.15 1upsA1 ARG 295 HG3 -1.00 0.06 -0.38 -0.04 1.67 0.31 1upsA1 ARG 295 HD2 -0.17 -0.05 -0.09 -0.04 3.22 2.87 1upsA1 ARG 295 HD3 -0.09 -0.01 -0.10 -0.04 3.22 2.97 1upsA1 ASN 296 H -0.09 0.66 0.23 -0.55 8.53 8.78 1upsA1 ASN 296 HA -0.85 0.25 0.70 -0.75 4.76 4.11 1upsA1 ASN 296 HB2 -0.40 0.10 0.07 -0.04 2.88 2.61 1upsA1 ASN 296 HB3 -0.32 -0.26 0.12 -0.04 2.79 2.29 1upsA1 ASN 296 HD21 -0.86 0.11 0.14 -0.04 7.03 6.38 1upsA1 ASN 296 HD22 -2.44 0.05 -0.03 -0.04 7.74 5.28 1upsA1 ARG 297 H -0.60 0.78 0.36 -0.55 8.46 8.45 1upsA1 ARG 297 HA -0.30 0.10 0.39 -0.75 4.34 3.78 1upsA1 ARG 297 HB2 -0.98 0.02 -0.02 -0.04 1.90 0.87 1upsA1 ARG 297 HB3 -0.62 0.08 0.20 -0.04 1.80 1.42 1upsA1 ARG 297 HG2 -0.95 -0.04 -0.21 -0.04 1.67 0.43 1upsA1 ARG 297 HG3 -1.14 0.01 -0.00 -0.04 1.67 0.50 1upsA1 ARG 297 HD2 -2.20 0.03 -0.06 -0.04 3.22 0.95 1upsA1 ARG 297 HD3 -1.98 -0.06 -0.03 -0.04 3.22 1.10 1upsA1 GLN 298 H -0.23 0.19 -0.13 -0.55 8.47 7.76 1upsA1 GLN 298 HA 0.25 0.14 0.38 -0.75 4.36 4.38 1upsA1 GLN 298 HB2 0.12 -0.15 -0.18 -0.04 2.15 1.90 1upsA1 GLN 298 HB3 -0.06 -0.05 -0.08 -0.04 2.02 1.79 1upsA1 GLN 298 HG2 0.22 -0.03 -0.07 -0.04 2.40 2.47 1upsA1 GLN 298 HG3 0.19 0.07 -0.29 -0.04 2.39 2.32 1upsA1 GLN 298 HE21 -0.09 0.02 0.00 -0.04 6.97 6.86 1upsA1 GLN 298 HE22 0.09 0.01 -0.03 -0.04 7.69 7.73 1upsA1 THR 299 H -0.15 -0.01 -0.19 -0.55 8.28 7.38 1upsA1 THR 299 HA 0.05 0.24 0.50 -0.75 4.39 4.42 1upsA1 THR 299 HB 0.03 0.04 0.04 -0.04 4.32 4.40 1upsA1 THR 299 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1upsA1 GLY 300 H -0.11 0.33 -0.28 -0.55 8.43 7.82 1upsA1 GLY 300 HA2 -0.10 0.15 0.27 -0.51 4.01 3.82 1upsA1 GLY 300 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 1upsA1 LYS 301 H -0.08 -0.09 -0.38 -0.55 8.42 7.31 1upsA1 LYS 301 HA 0.17 0.19 0.59 -0.75 4.32 4.53 1upsA1 LYS 301 HB2 0.09 -0.06 -0.12 -0.04 1.87 1.73 1upsA1 LYS 301 HB3 0.39 -0.03 -0.06 -0.04 1.79 2.05 1upsA1 LYS 301 HG2 0.09 0.02 -0.21 -0.04 1.46 1.31 1upsA1 LYS 301 HG3 0.36 -0.00 -0.15 -0.04 1.46 1.62 1upsA1 LYS 301 HD2 0.24 -0.15 -0.29 -0.04 1.69 1.45 1upsA1 LYS 301 HD3 0.16 0.11 -0.38 -0.04 1.68 1.52 1upsA1 LYS 301 HE2 0.14 0.11 -0.03 -0.04 2.99 3.17 1upsA1 LYS 301 HE3 0.19 -0.05 -0.05 -0.04 2.99 3.04 1upsA1 PHE 302 H 0.49 0.63 0.29 -0.55 8.34 9.20 1upsA1 PHE 302 HA 0.26 0.34 0.99 -0.75 4.62 5.45 1upsA1 PHE 302 HB2 0.22 0.01 0.06 -0.04 3.15 3.40 1upsA1 PHE 302 HB3 0.26 0.10 0.01 -0.04 3.06 3.38 1upsA1 PHE 302 HD2 0.17 -0.05 -0.02 -0.04 7.28 7.34 1upsA1 PHE 302 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 1upsA1 PHE 302 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 1upsA1 LEU 303 H 0.34 0.49 0.34 -0.55 8.37 8.99 1upsA1 LEU 303 HA 0.31 0.23 0.76 -0.75 4.35 4.90 1upsA1 LEU 303 HB2 -0.13 -0.03 0.12 -0.04 1.64 1.55 1upsA1 LEU 303 HB3 -0.05 0.00 -0.03 -0.04 1.64 1.52 1upsA1 LEU 303 HG -0.11 0.08 -0.01 -0.04 1.64 1.55 1upsA1 LEU 303 HD13 -1.04 -0.01 -0.11 -0.04 0.93 -0.28 1upsA1 LEU 303 HD23 0.08 -0.02 -0.17 -0.04 0.89 0.74 1upsA1 TYR 304 H 0.15 0.65 0.28 -0.55 8.29 8.83 1upsA1 TYR 304 HA 0.28 0.26 0.54 -0.75 4.56 4.90 1upsA1 TYR 304 HB2 0.04 -0.01 -0.25 -0.04 3.06 2.80 1upsA1 TYR 304 HB3 0.18 0.06 -0.32 -0.04 2.98 2.85 1upsA1 TYR 304 HD2 0.12 0.13 -0.42 -0.04 7.15 6.93 1upsA1 TYR 304 HE2 0.08 -0.03 -0.37 -0.04 6.85 6.49 1upsA1 ILE 305 H 0.03 0.45 0.21 -0.55 8.25 8.38 1upsA1 ILE 305 HA -0.15 0.10 1.04 -0.75 4.18 4.42 1upsA1 ILE 305 HB -0.23 -0.05 0.18 -0.04 1.89 1.74 1upsA1 ILE 305 HG12 -0.30 0.08 -0.01 -0.04 1.49 1.22 1upsA1 ILE 305 HG13 -0.03 -0.02 -0.20 -0.04 1.21 0.92 1upsA1 ILE 305 HG23 -0.37 0.02 -0.13 -0.04 0.93 0.42 1upsA1 ILE 305 HD13 -0.31 -0.02 -0.07 -0.04 0.88 0.45 1upsA1 GLU 306 H -0.08 0.20 0.15 -0.55 8.60 8.32 1upsA1 GLU 306 HA 0.12 0.06 0.65 -0.75 4.29 4.36 1upsA1 GLU 306 HB2 0.07 -0.02 0.02 -0.04 2.09 2.12 1upsA1 GLU 306 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1upsA1 GLU 306 HG2 0.06 0.16 -0.04 -0.04 2.34 2.48 1upsA1 GLU 306 HG3 0.15 -0.06 0.02 -0.04 2.34 2.41 1upsA1 GLU 307 H 0.04 0.09 0.13 -0.55 8.60 8.31 1upsA1 GLU 307 HA 0.02 0.05 0.47 -0.75 4.29 4.07 1upsA1 GLU 307 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1upsA1 GLU 307 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 1upsA1 GLU 307 HG2 0.00 -0.00 0.06 -0.04 2.34 2.35 1upsA1 GLU 307 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1upsA1 ASN 308 H 0.03 0.11 0.15 -0.55 8.53 8.28 1upsA1 ASN 308 HA 0.03 0.00 0.30 -0.75 4.76 4.35 1upsA1 ASN 308 HB2 0.02 0.11 -0.14 -0.04 2.88 2.82 1upsA1 ASN 308 HB3 0.02 -0.01 0.21 -0.04 2.79 2.97 1upsA1 ASN 308 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1upsA1 ASN 308 HD22 0.01 0.02 -0.15 -0.04 7.74 7.58 1upsA1 ASN 309 H 0.08 0.31 -0.19 -0.55 8.53 8.18 1upsA1 ASN 309 HA 0.03 0.08 0.79 -0.75 4.76 4.91 1upsA1 ASN 309 HB2 0.03 0.07 -0.23 -0.04 2.88 2.71 1upsA1 ASN 309 HB3 0.04 0.10 0.11 -0.04 2.79 3.00 1upsA1 ASN 309 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.90 1upsA1 ASN 309 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 1upsA1 ASP 310 H 0.02 0.15 0.07 -0.55 8.40 8.10 1upsA1 ASP 310 HA -0.05 0.17 0.64 -0.75 4.63 4.63 1upsA1 ASP 310 HB2 -0.07 -0.01 0.16 -0.04 2.71 2.75 1upsA1 ASP 310 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.68 1upsA1 LYS 311 H 0.06 -0.03 -0.30 -0.55 8.42 7.60 1upsA1 LYS 311 HA 0.10 0.28 0.85 -0.75 4.32 4.80 1upsA1 LYS 311 HB2 -0.03 -0.02 -0.09 -0.04 1.87 1.68 1upsA1 LYS 311 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1upsA1 LYS 311 HG2 -0.08 -0.05 -0.23 -0.04 1.46 1.06 1upsA1 LYS 311 HG3 -0.13 -0.02 -0.06 -0.04 1.46 1.22 1upsA1 LYS 311 HD2 -0.43 -0.00 -0.07 -0.04 1.69 1.15 1upsA1 LYS 311 HD3 -0.26 0.06 -0.03 -0.04 1.68 1.42 1upsA1 LYS 311 HE2 -1.48 0.02 -0.08 -0.04 2.99 1.42 1upsA1 LYS 311 HE3 -0.36 -0.00 -0.09 -0.04 2.99 2.50 1upsA1 VAL 312 H 0.13 0.21 0.19 -0.55 8.24 8.22 1upsA1 VAL 312 HA 0.01 0.16 0.90 -0.75 4.13 4.44 1upsA1 VAL 312 HB 0.06 -0.11 0.14 -0.04 2.12 2.17 1upsA1 VAL 312 HG13 0.09 0.04 -0.11 -0.04 0.97 0.94 1upsA1 VAL 312 HG23 0.19 0.03 -0.20 -0.04 0.95 0.93 1upsA1 SER 313 H -0.23 0.44 0.34 -0.55 8.46 8.46 1upsA1 SER 313 HA -0.21 0.17 0.77 -0.75 4.49 4.46 1upsA1 SER 313 HB2 -1.42 -0.00 0.00 -0.04 3.95 2.49 1upsA1 SER 313 HB3 -0.58 0.08 0.07 -0.04 3.93 3.45 1upsA1 TYR 314 H -0.36 0.53 0.22 -0.55 8.29 8.13 1upsA1 TYR 314 HA 0.22 0.40 0.48 -0.75 4.56 4.91 1upsA1 TYR 314 HB2 0.23 -0.05 -0.21 -0.04 3.06 2.99 1upsA1 TYR 314 HB3 0.18 0.02 -0.19 -0.04 2.98 2.94 1upsA1 TYR 314 HD2 0.16 0.04 -0.45 -0.04 7.15 6.86 1upsA1 TYR 314 HE2 0.13 0.04 -0.07 -0.04 6.85 6.91 1upsA1 GLY 315 H 0.56 0.56 0.24 -0.55 8.43 9.25 1upsA1 GLY 315 HA2 0.38 0.03 0.29 -0.51 4.01 4.20 1upsA1 GLY 315 HA3 0.36 0.09 0.46 -0.51 4.01 4.42 1upsA1 ASP 316 H 0.19 0.11 0.12 -0.55 8.40 8.28 1upsA1 ASP 316 HA 0.26 0.09 0.53 -0.75 4.63 4.76 1upsA1 ASP 316 HB2 0.08 -0.05 -0.03 -0.04 2.71 2.67 1upsA1 ASP 316 HB3 0.10 0.10 0.04 -0.04 2.70 2.90 1upsA1 ILE 317 H 0.13 0.14 0.18 -0.55 8.25 8.15 1upsA1 ILE 317 HA -0.09 0.07 0.55 -0.75 4.18 3.96 1upsA1 ILE 317 HB -0.14 -0.02 0.12 -0.04 1.89 1.81 1upsA1 ILE 317 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.57 1upsA1 THR 318 H -0.12 0.18 0.16 -0.55 8.28 7.95 1upsA1 THR 318 HA -0.04 0.24 0.69 -0.75 4.39 4.53 1upsA1 THR 318 HB -0.04 -0.08 0.14 -0.04 4.32 4.30 1upsA1 THR 318 HG23 -0.03 0.10 -0.20 -0.04 1.22 1.04 1upsA1 LEU 319 H -0.04 0.22 0.13 -0.55 8.37 8.14 1upsA1 LEU 319 HA -0.05 0.13 0.53 -0.75 4.35 4.20 1upsA1 LEU 319 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 1upsA1 LEU 319 HB3 -0.03 0.06 0.07 -0.04 1.64 1.69 1upsA1 LEU 319 HG -0.03 -0.03 0.07 -0.04 1.64 1.60 1upsA1 LEU 319 HD13 -0.02 0.02 0.03 -0.04 0.93 0.91 1upsA1 LEU 319 HD23 -0.03 0.02 0.00 -0.04 0.89 0.83 1upsA1 LYS 320 H -0.06 0.04 -0.19 -0.55 8.42 7.66 1upsA1 LYS 320 HA -0.05 0.13 0.35 -0.75 4.32 3.99 1upsA1 LYS 320 HB2 -0.03 0.02 0.07 -0.04 1.87 1.88 1upsA1 LYS 320 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 1upsA1 ASN 321 H -0.14 0.07 -0.27 -0.55 8.53 7.65 1upsA1 ASN 321 HA -0.13 0.21 0.76 -0.75 4.76 4.85 1upsA1 ASN 321 HB2 -0.69 0.04 -0.02 -0.04 2.88 2.17 1upsA1 ASN 321 HB3 -0.45 -0.01 -0.09 -0.04 2.79 2.20 1upsA1 ASN 321 HD21 -0.27 0.43 -0.05 -0.04 7.03 7.10 1upsA1 ASN 321 HD22 -1.01 -0.03 -0.14 -0.04 7.74 6.52 1upsA1 GLU 322 H -0.10 0.29 -0.31 -0.55 8.60 7.94 1upsA1 GLU 322 HA -0.09 0.04 0.16 -0.75 4.29 3.64 1upsA1 GLU 322 HB2 -0.08 0.13 0.13 -0.04 2.09 2.22 1upsA1 GLU 322 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 1upsA1 GLU 322 HG2 -0.06 0.03 -0.15 -0.04 2.34 2.12 1upsA1 GLU 322 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.17 1upsA1 LYS 323 H -0.07 0.16 -0.17 -0.55 8.42 7.78 1upsA1 LYS 323 HA -0.07 0.11 0.42 -0.75 4.32 4.02 1upsA1 ASN 324 H -0.07 0.17 -0.27 -0.55 8.53 7.80 1upsA1 ASN 324 HA -0.17 -0.01 0.56 -0.75 4.76 4.38 1upsA1 ASN 324 HB2 0.03 0.08 0.06 -0.04 2.88 3.01 1upsA1 ASN 324 HB3 -0.00 0.06 0.27 -0.04 2.79 3.08 1upsA1 ASN 324 HD21 -0.03 -0.00 0.08 -0.04 7.03 7.04 1upsA1 ASN 324 HD22 -0.04 -0.02 0.12 -0.04 7.74 7.76 1upsA1 ALA 325 H -0.06 0.34 -0.49 -0.55 8.40 7.64 1upsA1 ALA 325 HA 0.24 0.23 0.90 -0.75 4.34 4.95 1upsA1 ALA 325 HB3 0.11 -0.02 0.03 -0.04 1.41 1.49 1upsA1 LYS 326 H -0.25 0.17 -0.19 -0.55 8.42 7.60 1upsA1 LYS 326 HA 0.10 0.30 0.90 -0.75 4.32 4.87 1upsA1 LYS 326 HB2 -0.12 0.02 0.17 -0.04 1.87 1.89 1upsA1 LYS 326 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.72 1upsA1 LYS 326 HG2 0.01 0.00 -0.14 -0.04 1.46 1.30 1upsA1 LYS 326 HG3 -0.04 0.15 -0.04 -0.04 1.46 1.49 1upsA1 LYS 326 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.54 1upsA1 LYS 326 HD3 -0.03 0.04 -0.08 -0.04 1.68 1.57 1upsA1 LYS 326 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1upsA1 LYS 326 HE3 -0.04 -0.04 -0.14 -0.04 2.99 2.72 1upsA1 TRP 327 H 0.31 0.47 0.43 -0.55 7.97 8.64 1upsA1 TRP 327 HA 0.02 0.16 1.07 -0.75 4.62 5.12 1upsA1 TRP 327 HB2 0.08 -0.01 -0.04 -0.04 3.23 3.22 1upsA1 TRP 327 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.15 1upsA1 TRP 327 HD1 0.10 0.27 -0.00 -0.04 7.22 7.54 1upsA1 TRP 327 HE1 0.09 0.41 -0.08 -0.04 10.20 10.58 1upsA1 TRP 327 HE3 -0.07 0.03 -0.61 -0.04 7.59 6.90 1upsA1 TRP 327 HZ2 -0.03 -0.05 -0.42 -0.04 7.44 6.91 1upsA1 TRP 327 HZ3 -0.07 0.00 -0.20 -0.04 7.13 6.82 1upsA1 TRP 327 HH2 -0.10 -0.03 -0.18 -0.04 7.19 6.84 1upsA1 SER 328 H 0.23 0.66 0.38 -0.55 8.46 9.19 1upsA1 SER 328 HA 0.26 0.26 0.93 -0.75 4.49 5.19 1upsA1 SER 328 HB2 0.09 -0.07 0.00 -0.04 3.95 3.93 1upsA1 SER 328 HB3 0.09 0.08 0.00 -0.04 3.93 4.06 1upsA1 LYS 329 H 0.17 0.23 0.17 -0.55 8.42 8.43 1upsA1 LYS 329 HA -0.10 0.36 1.13 -0.75 4.32 4.96 1upsA1 LYS 329 HB2 -0.10 -0.04 0.03 -0.04 1.87 1.72 1upsA1 LYS 329 HB3 -0.49 0.03 0.03 -0.04 1.79 1.32 1upsA1 LYS 329 HG2 -0.17 0.04 -0.11 -0.04 1.46 1.17 1upsA1 LYS 329 HG3 -0.10 -0.07 -0.30 -0.04 1.46 0.95 1upsA1 LYS 329 HD2 -0.71 -0.00 -0.15 -0.04 1.69 0.79 1upsA1 LYS 329 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 1upsA1 LYS 329 HE2 -0.05 0.02 -0.09 -0.04 2.99 2.83 1upsA1 LYS 329 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.81 1upsA1 GLU 330 H -0.28 0.58 0.37 -0.55 8.60 8.73 1upsA1 GLU 330 HA -0.22 0.15 0.76 -0.75 4.29 4.22 1upsA1 GLU 330 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.00 1upsA1 GLU 330 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 1upsA1 GLU 330 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1upsA1 GLU 330 HG3 0.04 0.01 -0.46 -0.04 2.34 1.88 1upsA1 TYR 331 H 0.01 0.20 0.19 -0.55 8.29 8.14 1upsA1 TYR 331 HA -0.02 0.43 1.14 -0.75 4.56 5.35 1upsA1 TYR 331 HB2 -0.00 -0.03 0.06 -0.04 3.06 3.04 1upsA1 TYR 331 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.90 1upsA1 TYR 331 HD2 -0.17 0.06 -0.16 -0.04 7.15 6.84 1upsA1 TYR 331 HE2 -0.58 0.01 -0.11 -0.04 6.85 6.13 1upsA1 ARG 332 H 0.14 0.69 0.23 -0.55 8.46 8.96 1upsA1 ARG 332 HA 0.08 0.06 0.53 -0.75 4.34 4.26 1upsA1 ASP 333 H 0.07 0.18 0.11 -0.55 8.40 8.22 1upsA1 ASP 333 HA 0.05 0.04 0.33 -0.75 4.63 4.30 1upsA1 ASP 333 HB2 0.12 0.15 -0.08 -0.04 2.71 2.87 1upsA1 ASP 333 HB3 0.11 0.03 0.22 -0.04 2.70 3.03 1upsA1 GLY 334 H 0.08 0.01 -0.41 -0.55 8.43 7.57 1upsA1 GLY 334 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 1upsA1 GLY 334 HA3 -0.10 0.13 0.64 -0.51 4.01 4.17 1upsA1 TYR 335 H 0.21 0.53 -0.29 -0.55 8.29 8.19 1upsA1 TYR 335 HA 0.09 0.18 0.80 -0.75 4.56 4.87 1upsA1 TYR 335 HB2 -0.08 0.10 0.05 -0.04 3.06 3.09 1upsA1 TYR 335 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.81 1upsA1 TYR 335 HD2 -0.10 0.02 -0.24 -0.04 7.15 6.79 1upsA1 TYR 335 HE2 -0.19 0.01 -0.02 -0.04 6.85 6.60 1upsA1 THR 336 H 0.29 0.81 0.42 -0.55 8.28 9.26 1upsA1 THR 336 HA -0.04 0.23 0.95 -0.75 4.39 4.77 1upsA1 THR 336 HB 0.29 0.01 0.12 -0.04 4.32 4.69 1upsA1 THR 336 HG23 -0.06 -0.02 -0.18 -0.04 1.22 0.92 1upsA1 LEU 337 H -0.16 0.90 0.45 -0.55 8.37 9.01 1upsA1 LEU 337 HA 0.15 0.32 1.02 -0.75 4.35 5.09 1upsA1 LEU 337 HB2 -0.16 -0.12 0.06 -0.04 1.64 1.38 1upsA1 LEU 337 HB3 -0.31 -0.00 0.01 -0.04 1.64 1.29 1upsA1 LEU 337 HG -0.13 0.19 -0.06 -0.04 1.64 1.60 1upsA1 LEU 337 HD13 -0.11 -0.02 -0.27 -0.04 0.93 0.49 1upsA1 LEU 337 HD23 -0.63 0.02 -0.04 -0.04 0.89 0.21 1upsA1 LEU 338 H 0.14 0.26 0.17 -0.55 8.37 8.39 1upsA1 LEU 338 HA 0.00 0.30 1.03 -0.75 4.35 4.93 1upsA1 LEU 338 HB2 -0.30 -0.06 0.15 -0.04 1.64 1.39 1upsA1 LEU 338 HB3 -0.31 0.02 -0.05 -0.04 1.64 1.26 1upsA1 LEU 338 HG -0.42 -0.02 -0.31 -0.04 1.64 0.85 1upsA1 LEU 338 HD13 -1.56 -0.00 -0.12 -0.04 0.93 -0.80 1upsA1 LEU 338 HD23 -0.41 0.03 -0.14 -0.04 0.89 0.33 1upsA1 LYS 339 H 0.22 0.71 0.28 -0.55 8.42 9.07 1upsA1 LYS 339 HA 0.20 0.35 0.91 -0.75 4.32 5.03 1upsA1 LYS 339 HB2 0.24 -0.04 -0.24 -0.04 1.87 1.78 1upsA1 LYS 339 HB3 0.11 -0.05 -0.03 -0.04 1.79 1.77 1upsA1 LYS 339 HG2 -0.10 0.09 -0.43 -0.04 1.46 0.98 1upsA1 LYS 339 HG3 -0.33 0.05 -0.46 -0.04 1.46 0.68 1upsA1 LYS 339 HD2 -0.00 -0.04 -0.18 -0.04 1.69 1.43 1upsA1 LYS 339 HD3 -0.04 -0.03 -0.18 -0.04 1.68 1.40 1upsA1 ASN 340 H 0.02 0.59 0.25 -0.55 8.53 8.84 1upsA1 ASN 340 HA -0.95 0.21 0.78 -0.75 4.76 4.05 1upsA1 ASN 340 HB2 -0.61 0.08 0.09 -0.04 2.88 2.40 1upsA1 ASN 340 HB3 -0.30 -0.23 0.16 -0.04 2.79 2.38 1upsA1 ASN 340 HD21 -0.79 0.36 0.17 -0.04 7.03 6.73 1upsA1 ASN 340 HD22 -2.56 0.02 -0.01 -0.04 7.74 5.15 1upsA1 ASN 341 H -0.42 0.74 0.37 -0.55 8.53 8.67 1upsA1 ASN 341 HA -0.13 0.07 0.30 -0.75 4.76 4.25 1upsA1 ASN 341 HB2 -0.18 0.10 0.11 -0.04 2.88 2.87 1upsA1 ASN 341 HB3 -0.10 -0.02 -0.05 -0.04 2.79 2.58 1upsA1 ASN 341 HD21 -0.00 0.07 -0.17 -0.04 7.03 6.89 1upsA1 ASN 341 HD22 -0.05 -0.02 -0.10 -0.04 7.74 7.53 1upsA1 GLU 342 H -0.26 0.15 -0.01 -0.55 8.60 7.92 1upsA1 GLU 342 HA -0.11 0.12 0.40 -0.75 4.29 3.94 1upsA1 GLU 342 HB2 -0.14 0.10 -0.03 -0.04 2.09 1.98 1upsA1 GLU 342 HB3 -0.18 -0.04 0.08 -0.04 1.99 1.81 1upsA1 GLU 342 HG2 -0.08 -0.04 -0.07 -0.04 2.34 2.10 1upsA1 GLU 342 HG3 -0.09 0.01 -0.23 -0.04 2.34 1.99 1upsA1 THR 343 H -0.20 0.01 -0.18 -0.55 8.28 7.36 1upsA1 THR 343 HA -0.09 0.19 0.64 -0.75 4.39 4.38 1upsA1 THR 343 HB -0.05 0.01 0.03 -0.04 4.32 4.28 1upsA1 THR 343 HG23 -0.13 0.00 -0.06 -0.04 1.22 0.99 1upsA1 GLY 344 H -0.16 0.39 -0.24 -0.55 8.43 7.87 1upsA1 GLY 344 HA2 -0.16 0.10 0.24 -0.51 4.01 3.68 1upsA1 GLY 344 HA3 -0.14 0.04 0.42 -0.51 4.01 3.83 1upsA1 GLU 345 H -0.13 -0.03 -0.23 -0.55 8.60 7.67 1upsA1 GLU 345 HA -0.17 0.18 0.43 -0.75 4.29 3.97 1upsA1 GLU 345 HB2 0.04 -0.05 -0.12 -0.04 2.09 1.93 1upsA1 GLU 345 HB3 0.10 -0.05 -0.19 -0.04 1.99 1.82 1upsA1 GLU 345 HG2 0.01 -0.13 -0.29 -0.04 2.34 1.88 1upsA1 GLU 345 HG3 -0.03 0.14 -0.36 -0.04 2.34 2.06 1upsA1 TYR 346 H 0.01 0.51 0.31 -0.55 8.29 8.57 1upsA1 TYR 346 HA 0.12 0.32 0.93 -0.75 4.56 5.18 1upsA1 TYR 346 HB2 0.04 -0.09 0.13 -0.04 3.06 3.10 1upsA1 TYR 346 HB3 0.11 0.13 -0.02 -0.04 2.98 3.17 1upsA1 TYR 346 HD2 -0.01 0.05 -0.17 -0.04 7.15 6.99 1upsA1 TYR 346 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.63 1upsA1 LEU 347 H 0.29 0.57 0.34 -0.55 8.37 9.02 1upsA1 LEU 347 HA 0.25 0.26 0.77 -0.75 4.35 4.88 1upsA1 LEU 347 HB2 -0.02 -0.05 0.17 -0.04 1.64 1.70 1upsA1 LEU 347 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.57 1upsA1 LEU 347 HG 0.10 0.11 0.01 -0.04 1.64 1.82 1upsA1 LEU 347 HD13 -0.73 -0.01 -0.08 -0.04 0.93 0.06 1upsA1 LEU 347 HD23 0.26 -0.02 -0.14 -0.04 0.89 0.96 1upsA1 ASN 348 H 0.29 0.56 0.37 -0.55 8.53 9.20 1upsA1 ASN 348 HA 0.34 0.39 0.76 -0.75 4.76 5.49 1upsA1 ASN 348 HB2 0.21 -0.19 -0.22 -0.04 2.88 2.65 1upsA1 ASN 348 HB3 0.25 0.15 -0.41 -0.04 2.79 2.74 1upsA1 ASN 348 HD21 0.18 -0.10 -0.27 -0.04 7.03 6.80 1upsA1 ASN 348 HD22 0.23 0.43 -0.12 -0.04 7.74 8.24 1upsA1 ILE 349 H 0.10 0.31 0.12 -0.55 8.25 8.22 1upsA1 ILE 349 HA 0.16 0.18 0.89 -0.75 4.18 4.66 1upsA1 ILE 349 HB -0.37 -0.09 0.17 -0.04 1.89 1.57 1upsA1 ILE 349 HG12 -0.14 0.17 0.09 -0.04 1.49 1.57 1upsA1 ILE 349 HG13 0.15 -0.04 -0.02 -0.04 1.21 1.26 1upsA1 ILE 349 HG23 0.06 0.04 -0.23 -0.04 0.93 0.75 1upsA1 ILE 349 HD13 -0.45 -0.01 -0.01 -0.04 0.88 0.37 1upsA1 GLU 350 H 0.14 0.16 -0.08 -0.55 8.60 8.27 1upsA1 GLU 350 HA -0.17 0.05 0.26 -0.75 4.29 3.68 1upsA1 GLU 350 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 1upsA1 GLU 350 HB3 0.07 0.02 0.02 -0.04 1.99 2.06 1upsA1 GLU 350 HG2 -0.70 0.03 -0.04 -0.04 2.34 1.59 1upsA1 GLU 350 HG3 -0.39 0.07 -0.11 -0.04 2.34 1.87 1upsA1 ASN 351 H 0.13 0.04 -0.23 -0.55 8.53 7.92 1upsA1 ASN 351 HA 0.08 0.21 0.62 -0.75 4.76 4.93 1upsA1 ASN 351 HB2 0.11 -0.03 -0.01 -0.04 2.88 2.91 1upsA1 ASN 351 HB3 0.09 0.06 0.06 -0.04 2.79 2.95 1upsA1 ASN 351 HD21 0.08 0.02 -0.06 -0.04 7.03 7.04 1upsA1 ASN 351 HD22 0.09 -0.01 -0.04 -0.04 7.74 7.74 1upsA1 GLN 352 H 0.19 0.29 -0.36 -0.55 8.47 8.04 1upsA1 GLN 352 HA 0.26 -0.03 0.33 -0.75 4.36 4.17 1upsA1 GLN 352 HB2 0.10 0.12 -0.13 -0.04 2.15 2.20 1upsA1 GLN 352 HB3 0.11 -0.04 0.13 -0.04 2.02 2.18 1upsA1 GLN 352 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.33 1upsA1 GLN 352 HG3 0.24 0.12 -0.13 -0.04 2.39 2.58 1upsA1 GLN 352 HE21 -0.17 -0.03 -0.02 -0.04 6.97 6.71 1upsA1 GLN 352 HE22 0.15 0.07 -0.04 -0.04 7.69 7.82 1upsA1 THR 353 H 0.31 0.08 -0.03 -0.55 8.28 8.09 1upsA1 THR 353 HA 0.14 0.27 0.66 -0.75 4.39 4.70 1upsA1 THR 353 HB 0.20 0.04 0.10 -0.04 4.32 4.62 1upsA1 THR 353 HG23 0.15 -0.01 -0.17 -0.04 1.22 1.15 1upsA1 GLY 354 H 0.20 0.05 -0.19 -0.55 8.43 7.94 1upsA1 GLY 354 HA2 -0.89 0.07 0.33 -0.51 4.01 3.01 1upsA1 GLY 354 HA3 -0.43 0.18 0.72 -0.51 4.01 3.98 1upsA1 TYR 355 H 0.21 0.01 -0.29 -0.55 8.29 7.67 1upsA1 TYR 355 HA 0.02 0.16 1.05 -0.75 4.56 5.03 1upsA1 TYR 355 HB2 0.08 -0.07 -0.07 -0.04 3.06 2.96 1upsA1 TYR 355 HB3 0.07 0.15 0.06 -0.04 2.98 3.22 1upsA1 TYR 355 HD2 0.02 0.09 -0.19 -0.04 7.15 7.03 1upsA1 TYR 355 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.72 1upsA1 ILE 356 H 0.23 0.44 0.08 -0.55 8.25 8.45 1upsA1 ILE 356 HA 0.32 0.05 0.55 -0.75 4.18 4.35 1upsA1 ILE 356 HB 0.10 -0.05 0.07 -0.04 1.89 1.97 1upsA1 ILE 356 HG12 0.13 -0.02 -0.39 -0.04 1.49 1.17 1upsA1 ILE 356 HG13 -0.10 -0.00 -0.11 -0.04 1.21 0.95 1upsA1 ILE 356 HG23 0.09 0.03 -0.09 -0.04 0.93 0.92 1upsA1 ILE 356 HD13 0.23 -0.00 -0.18 -0.04 0.88 0.89 1upsA1 GLU 357 H 0.24 0.64 0.45 -0.55 8.60 9.39 1upsA1 GLU 357 HA 0.11 0.27 0.82 -0.75 4.29 4.74 1upsA1 GLU 357 HB2 0.17 -0.07 0.00 -0.04 2.09 2.15 1upsA1 GLU 357 HB3 0.07 -0.00 0.05 -0.04 1.99 2.07 1upsA1 GLU 357 HG2 0.12 0.10 -0.04 -0.04 2.34 2.48 1upsA1 GLU 357 HG3 0.21 0.12 0.01 -0.04 2.34 2.64 1upsA1 HIS 358 H -0.23 0.28 0.13 -0.55 8.41 8.04 1upsA1 HIS 358 HA 0.14 0.35 0.73 -0.75 4.63 5.10 1upsA1 HIS 358 HB2 0.09 -0.06 -0.14 -0.04 3.26 3.10 1upsA1 HIS 358 HB3 0.15 0.04 -0.20 -0.04 3.20 3.15 1upsA1 HIS 358 HD2 0.08 -0.04 -0.49 -0.04 6.97 6.48 1upsA1 HIS 358 HE1 0.01 -0.06 0.03 -0.04 7.75 7.69 1upsA1 GLY 359 H 0.15 0.53 0.22 -0.55 8.43 8.78 1upsA1 GLY 359 HA2 0.03 0.13 0.52 -0.51 4.01 4.18 1upsA1 GLY 359 HA3 0.03 0.03 0.25 -0.51 4.01 3.80 1upsA1 LYS 360 H -0.04 0.19 0.06 -0.55 8.42 8.07 1upsA1 LYS 360 HA -0.14 0.19 0.76 -0.75 4.32 4.37 1upsA1 LYS 360 HB2 -0.07 -0.05 0.19 -0.04 1.87 1.90 1upsA1 LYS 360 HB3 -0.10 0.03 0.14 -0.04 1.79 1.81 1upsA1 LYS 360 HG2 -0.15 0.25 -0.08 -0.04 1.46 1.44 1upsA1 LYS 360 HG3 -0.07 -0.08 -0.08 -0.04 1.46 1.18 1upsA1 LYS 360 HD2 -0.06 -0.07 0.02 -0.04 1.69 1.54 1upsA1 LYS 360 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1upsA1 LYS 360 HE2 -0.10 0.03 0.02 -0.04 2.99 2.90 1upsA1 LYS 360 HE3 -0.08 0.23 0.02 -0.04 2.99 3.12 1upsA1 VAL 361 H -0.01 0.39 -0.14 -0.55 8.24 7.93 1upsA1 VAL 361 HA -0.52 0.13 0.59 -0.75 4.13 3.58 1upsA1 VAL 361 HB -1.29 -0.00 0.04 -0.04 2.12 0.82 1upsA1 VAL 361 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.71 1upsA1 VAL 361 HG23 0.06 0.04 -0.14 -0.04 0.95 0.87 1upsA1 PRO 362 HA -0.24 0.08 0.52 -0.51 4.44 4.29 1upsA1 PRO 362 HB2 -0.80 -0.09 0.03 -0.04 2.28 1.38 1upsA1 PRO 362 HB3 -0.27 0.04 0.08 -0.04 2.02 1.84 1upsA1 PRO 362 HG2 -0.61 0.04 0.07 -0.04 2.03 1.49 1upsA1 PRO 362 HG3 -0.39 0.10 0.08 -0.04 2.03 1.78 1upsA1 PRO 362 HD2 -2.96 0.04 0.18 -0.04 3.68 0.91 1upsA1 PRO 362 HD3 -0.88 0.20 0.20 -0.04 3.65 3.12 1upsA1 LYS 363 H -0.08 0.17 0.16 -0.55 8.42 8.12 1upsA1 LYS 363 HA -0.30 0.17 0.40 -0.75 4.32 3.83 1upsA1 LYS 363 HB2 -0.05 -0.04 0.01 -0.04 1.87 1.76 1upsA1 LYS 363 HB3 -0.14 0.04 0.01 -0.04 1.79 1.67 1upsA1 THR 364 H -0.05 -0.01 -0.38 -0.55 8.28 7.29 1upsA1 THR 364 HA 0.09 0.16 0.42 -0.75 4.39 4.31 1upsA1 THR 364 HB 0.10 0.02 0.06 -0.04 4.32 4.46 1upsA1 THR 364 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1upsA1 TRP 365 H 0.12 0.42 -0.48 -0.55 7.97 7.48 1upsA1 TRP 365 HA -0.17 0.04 0.56 -0.75 4.62 4.30 1upsA1 TRP 365 HB2 -0.11 0.26 0.09 -0.04 3.23 3.42 1upsA1 TRP 365 HB3 -0.22 -0.22 -0.02 -0.04 3.23 2.73 1upsA1 TRP 365 HD1 -0.14 -0.02 -0.19 -0.04 7.22 6.83 1upsA1 TRP 365 HE1 -0.11 0.02 -0.01 -0.04 10.20 10.06 1upsA1 TRP 365 HE3 -0.11 -0.06 -0.05 -0.04 7.59 7.33 1upsA1 TRP 365 HZ2 -0.08 0.03 0.01 -0.04 7.44 7.36 1upsA1 TRP 365 HZ3 -0.05 -0.04 -0.05 -0.04 7.13 6.95 1upsA1 TRP 365 HH2 -0.05 0.03 -0.02 -0.04 7.19 7.10 1upsA1 TRP 366 H 0.01 0.21 0.19 -0.55 7.97 7.84 1upsA1 TRP 366 HA -0.22 0.19 0.40 -0.75 4.62 4.24 1upsA1 TRP 366 HB2 -0.28 -0.02 0.11 -0.04 3.23 3.01 1upsA1 TRP 366 HB3 -0.10 -0.05 -0.02 -0.04 3.23 3.02 1upsA1 TRP 366 HD1 -0.13 0.10 -0.13 -0.04 7.22 7.03 1upsA1 TRP 366 HE1 -0.07 0.01 -0.01 -0.04 10.20 10.09 1upsA1 TRP 366 HE3 0.05 0.02 -0.11 -0.04 7.59 7.51 1upsA1 TRP 366 HZ2 -0.03 -0.01 -0.00 -0.04 7.44 7.36 1upsA1 TRP 366 HZ3 -0.00 0.04 0.00 -0.04 7.13 7.14 1upsA1 TRP 366 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 1upsA1 SER 367 H -0.27 0.08 -0.24 -0.55 8.46 7.49 1upsA1 SER 367 HA 0.02 0.06 0.47 -0.75 4.49 4.29 1upsA1 SER 367 HB2 0.08 -0.11 -0.08 -0.04 3.95 3.79 1upsA1 SER 367 HB3 -0.62 0.09 0.02 -0.04 3.93 3.38 1upsA1 ALA 368 H -0.02 0.41 -0.56 -0.55 8.40 7.68 1upsA1 ALA 368 HA 0.05 0.27 0.93 -0.75 4.34 4.84 1upsA1 ALA 368 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 1upsA1 GLN 369 H -0.40 0.26 -0.23 -0.55 8.47 7.56 1upsA1 GLN 369 HA -0.10 0.33 0.92 -0.75 4.36 4.75 1upsA1 GLN 369 HB2 -0.43 -0.08 0.12 -0.04 2.15 1.73 1upsA1 GLN 369 HB3 -0.26 -0.01 -0.05 -0.04 2.02 1.66 1upsA1 GLN 369 HG2 -0.11 0.04 -0.22 -0.04 2.40 2.08 1upsA1 GLN 369 HG3 -0.12 0.09 -0.27 -0.04 2.39 2.05 1upsA1 GLN 369 HE21 0.03 -0.11 -0.16 -0.04 6.97 6.68 1upsA1 GLN 369 HE22 -0.00 0.48 -0.09 -0.04 7.69 8.03 1upsA1 TRP 370 H 0.24 0.49 0.30 -0.55 7.97 8.46 1upsA1 TRP 370 HA 0.11 0.21 0.93 -0.75 4.62 5.12 1upsA1 TRP 370 HB2 0.11 0.02 0.00 -0.04 3.23 3.32 1upsA1 TRP 370 HB3 0.21 -0.03 -0.13 -0.04 3.23 3.24 1upsA1 TRP 370 HD1 -0.08 0.17 -0.03 -0.04 7.22 7.24 1upsA1 TRP 370 HE1 -0.04 0.34 -0.11 -0.04 10.20 10.34 1upsA1 TRP 370 HE3 0.11 -0.01 -0.68 -0.04 7.59 6.97 1upsA1 TRP 370 HZ2 -0.01 -0.06 -0.31 -0.04 7.44 7.02 1upsA1 TRP 370 HZ3 0.07 0.02 -0.20 -0.04 7.13 6.98 1upsA1 TRP 370 HH2 -0.01 -0.07 -0.19 -0.04 7.19 6.88 1upsA1 SER 371 H 0.34 0.86 0.33 -0.55 8.46 9.44 1upsA1 SER 371 HA 0.17 0.09 0.93 -0.75 4.49 4.92 1upsA1 SER 371 HB2 0.15 -0.02 0.16 -0.04 3.95 4.20 1upsA1 SER 371 HB3 0.05 0.05 0.03 -0.04 3.93 4.02 1upsA1 GLU 372 H 0.14 0.18 0.21 -0.55 8.60 8.58 1upsA1 GLU 372 HA -0.10 0.29 0.92 -0.75 4.29 4.65 1upsA1 GLU 372 HB2 0.23 -0.01 0.19 -0.04 2.09 2.45 1upsA1 GLU 372 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.95 1upsA1 GLU 372 HG2 -0.16 0.03 -0.07 -0.04 2.34 2.11 1upsA1 GLU 372 HG3 0.31 -0.02 -0.11 -0.04 2.34 2.47 1upsA1 VAL 373 H -0.14 0.65 0.28 -0.55 8.24 8.49 1upsA1 VAL 373 HA -0.09 0.23 1.04 -0.75 4.13 4.55 1upsA1 VAL 373 HB -0.04 -0.09 0.14 -0.04 2.12 2.09 1upsA1 VAL 373 HG13 -0.09 0.03 -0.05 -0.04 0.97 0.82 1upsA1 VAL 373 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 1upsA1 PRO 374 HA -0.04 0.25 0.66 -0.51 4.44 4.80 1upsA1 PRO 374 HB2 -0.05 0.13 -0.24 -0.04 2.28 2.08 1upsA1 PRO 374 HB3 -0.03 -0.01 -0.12 -0.04 2.02 1.82 1upsA1 PRO 374 HG2 -0.11 -0.08 -0.45 -0.04 2.03 1.34 1upsA1 PRO 374 HG3 -0.07 0.00 -0.16 -0.04 2.03 1.76 1upsA1 PRO 374 HD2 -0.16 0.18 0.20 -0.04 3.68 3.85 1upsA1 PRO 374 HD3 -0.10 0.24 0.04 -0.04 3.65 3.79 1upsA1 VAL 375 H 0.02 0.62 0.19 -0.55 8.24 8.52 1upsA1 VAL 375 HA 0.03 0.11 0.62 -0.75 4.13 4.14 1upsA1 VAL 375 HB 0.00 0.10 -0.06 -0.04 2.12 2.12 1upsA1 VAL 375 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1upsA1 VAL 375 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 1upsA1 ASP 376 H 0.09 0.24 0.11 -0.55 8.40 8.29 1upsA1 ASP 376 HA 0.11 0.07 0.33 -0.75 4.63 4.39 1upsA1 ASP 376 HB2 0.08 -0.03 -0.28 -0.04 2.71 2.43 1upsA1 ASP 376 HB3 0.06 0.10 -0.13 -0.04 2.70 2.69 1upsA1 GLY 377 H 0.07 0.09 -0.26 -0.55 8.43 7.79 1upsA1 GLY 377 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.77 1upsA1 GLY 377 HA3 -0.07 0.13 0.68 -0.51 4.01 4.23 1upsA1 TYR 378 H 0.14 0.58 -0.13 -0.55 8.29 8.33 1upsA1 TYR 378 HA -0.03 0.18 0.82 -0.75 4.56 4.77 1upsA1 TYR 378 HB2 -0.14 0.12 0.01 -0.04 3.06 3.01 1upsA1 TYR 378 HB3 -0.11 -0.15 0.10 -0.04 2.98 2.78 1upsA1 TYR 378 HD2 -0.16 0.07 -0.34 -0.04 7.15 6.68 1upsA1 TYR 378 HE2 -0.22 0.00 -0.08 -0.04 6.85 6.52 1upsA1 THR 379 H 0.15 0.40 0.38 -0.55 8.28 8.66 1upsA1 THR 379 HA -0.08 0.18 0.89 -0.75 4.39 4.63 1upsA1 THR 379 HB -0.10 -0.03 0.04 -0.04 4.32 4.19 1upsA1 THR 379 HG23 -0.51 0.01 -0.19 -0.04 1.22 0.49 1upsA1 ARG 380 H -0.10 0.66 0.32 -0.55 8.46 8.79 1upsA1 ARG 380 HA 0.14 0.29 1.05 -0.75 4.34 5.07 1upsA1 ARG 380 HB2 0.01 -0.03 0.13 -0.04 1.90 1.96 1upsA1 ARG 380 HB3 0.10 -0.01 0.10 -0.04 1.80 1.94 1upsA1 ARG 380 HG2 0.07 0.27 0.01 -0.04 1.67 1.98 1upsA1 ARG 380 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.54 1upsA1 ARG 380 HD2 0.04 0.18 0.05 -0.04 3.22 3.45 1upsA1 ARG 380 HD3 0.03 -0.07 0.02 -0.04 3.22 3.15 1upsA1 PHE 381 H 0.23 0.24 0.22 -0.55 8.34 8.48 1upsA1 PHE 381 HA 0.12 0.38 0.98 -0.75 4.62 5.34 1upsA1 PHE 381 HB2 -0.34 -0.08 0.16 -0.04 3.15 2.85 1upsA1 PHE 381 HB3 -0.29 0.01 -0.07 -0.04 3.06 2.67 1upsA1 PHE 381 HD2 -0.27 0.03 -0.15 -0.04 7.28 6.85 1upsA1 PHE 381 HE2 -0.20 -0.01 -0.19 -0.04 7.38 6.94 1upsA1 PHE 381 HZ -0.18 -0.01 -0.19 -0.04 7.32 6.90 1upsA1 VAL 382 H 0.37 0.63 0.30 -0.55 8.24 8.99 1upsA1 VAL 382 HA 0.36 0.25 1.03 -0.75 4.13 5.01 1upsA1 VAL 382 HB 0.16 -0.06 0.12 -0.04 2.12 2.29 1upsA1 VAL 382 HG13 0.10 0.03 -0.11 -0.04 0.97 0.95 1upsA1 VAL 382 HG23 0.12 -0.01 -0.20 -0.04 0.95 0.82 1upsA1 ASN 383 H 0.23 0.65 0.29 -0.55 8.53 9.15 1upsA1 ASN 383 HA -0.58 0.15 0.38 -0.75 4.76 3.96 1upsA1 ASN 383 HB2 -0.26 0.03 0.08 -0.04 2.88 2.68 1upsA1 ASN 383 HB3 -0.15 0.09 0.03 -0.04 2.79 2.71 1upsA1 ASN 383 HD21 -0.86 0.09 0.06 -0.04 7.03 6.28 1upsA1 ASN 383 HD22 -2.81 0.03 -0.06 -0.04 7.74 4.86 1upsA1 ARG 384 H -0.44 0.67 0.33 -0.55 8.46 8.47 1upsA1 ARG 384 HA -0.20 0.13 0.59 -0.75 4.34 4.11 1upsA1 ARG 384 HB2 -0.81 0.00 -0.05 -0.04 1.90 1.00 1upsA1 ARG 384 HB3 -0.53 0.04 0.19 -0.04 1.80 1.46 1upsA1 ARG 384 HG2 -0.94 -0.02 -0.16 -0.04 1.67 0.51 1upsA1 ARG 384 HG3 -1.31 0.02 0.00 -0.04 1.67 0.34 1upsA1 ARG 384 HD2 -1.88 0.03 -0.05 -0.04 3.22 1.27 1upsA1 ARG 384 HD3 -2.01 -0.08 -0.03 -0.04 3.22 1.05 1upsA1 TRP 385 H 0.05 0.28 -0.06 -0.55 7.97 7.69 1upsA1 TRP 385 HA 0.26 0.07 0.35 -0.75 4.62 4.54 1upsA1 TRP 385 HB2 0.01 -0.20 -0.43 -0.04 3.23 2.57 1upsA1 TRP 385 HB3 -0.15 -0.01 -0.08 -0.04 3.23 2.94 1upsA1 TRP 385 HD1 -0.03 0.05 0.06 -0.04 7.22 7.26 1upsA1 TRP 385 HE1 -0.18 0.02 0.01 -0.04 10.20 10.00 1upsA1 TRP 385 HE3 -0.18 -0.06 -0.10 -0.04 7.59 7.21 1upsA1 TRP 385 HZ2 -0.17 0.01 0.00 -0.04 7.44 7.24 1upsA1 TRP 385 HZ3 -0.14 0.17 -0.04 -0.04 7.13 7.07 1upsA1 TRP 385 HH2 -0.15 0.12 0.03 -0.04 7.19 7.15 1upsA1 LYS 386 H -0.06 0.04 -0.41 -0.55 8.42 7.43 1upsA1 LYS 386 HA -0.22 0.25 0.84 -0.75 4.32 4.43 1upsA1 LYS 386 HB2 -0.21 -0.04 0.13 -0.04 1.87 1.71 1upsA1 LYS 386 HB3 -0.21 -0.03 0.06 -0.04 1.79 1.57 1upsA1 LYS 386 HG2 -0.79 -0.11 -0.30 -0.04 1.46 0.22 1upsA1 LYS 386 HG3 -0.54 -0.00 -0.06 -0.04 1.46 0.82 1upsA1 LYS 386 HD2 -0.48 -0.02 -0.03 -0.04 1.69 1.12 1upsA1 LYS 386 HD3 -0.63 0.19 -0.04 -0.04 1.68 1.16 1upsA1 LYS 386 HE2 -3.05 -0.05 -0.12 -0.04 2.99 -0.27 1upsA1 LYS 386 HE3 -1.23 -0.00 -0.05 -0.04 2.99 1.66 1upsA1 PRO 387 HA 0.01 0.37 0.25 -0.51 4.44 4.55 1upsA1 PRO 387 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.26 1upsA1 PRO 387 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 1upsA1 PRO 387 HG2 -0.02 -0.05 -0.01 -0.04 2.03 1.90 1upsA1 PRO 387 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1upsA1 PRO 387 HD2 -0.08 0.03 0.11 -0.04 3.68 3.70 1upsA1 PRO 387 HD3 -0.02 0.38 -0.31 -0.04 3.65 3.66 1upsA1 ASN 388 H -0.03 0.04 -0.46 -0.55 8.53 7.53 1upsA1 ASN 388 HA 0.01 0.20 0.85 -0.75 4.76 5.07 1upsA1 ASN 388 HB2 -0.02 -0.03 -0.01 -0.04 2.88 2.78 1upsA1 ASN 388 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.78 1upsA1 ASN 388 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.94 1upsA1 ASN 388 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.63 1upsA1 MET 389 H 0.05 0.54 -0.01 -0.55 8.47 8.51 1upsA1 MET 389 HA 0.18 0.13 0.41 -0.75 4.52 4.48 1upsA1 MET 389 HB2 0.06 0.06 0.17 -0.04 2.15 2.39 1upsA1 MET 389 HB3 0.33 -0.05 -0.05 -0.04 2.03 2.22 1upsA1 MET 389 HG2 0.01 -0.06 -0.09 -0.04 2.63 2.45 1upsA1 MET 389 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.45 1upsA1 MET 389 HE3 0.03 0.01 -0.16 -0.04 2.10 1.93 1upsA1 SER 390 H 0.26 0.68 0.44 -0.55 8.46 9.30 1upsA1 SER 390 HA 0.36 0.31 1.15 -0.75 4.49 5.55 1upsA1 SER 390 HB2 0.24 0.00 0.15 -0.04 3.95 4.30 1upsA1 SER 390 HB3 0.18 0.00 -0.02 -0.04 3.93 4.04 1upsA1 ILE 391 H 0.24 0.43 0.34 -0.55 8.25 8.70 1upsA1 ILE 391 HA 0.11 0.19 0.82 -0.75 4.18 4.55 1upsA1 ILE 391 HB -0.09 -0.03 0.18 -0.04 1.89 1.92 1upsA1 ILE 391 HG12 -0.50 -0.02 -0.05 -0.04 1.49 0.89 1upsA1 ILE 391 HG13 -0.48 0.10 0.04 -0.04 1.21 0.84 1upsA1 ILE 391 HG23 -0.38 0.00 -0.09 -0.04 0.93 0.43 1upsA1 ILE 391 HD13 -1.57 -0.01 -0.08 -0.04 0.88 -0.82 1upsA1 HIS 392 H -0.02 0.58 0.32 -0.55 8.41 8.75 1upsA1 HIS 392 HA 0.34 0.35 0.78 -0.75 4.63 5.34 1upsA1 HIS 392 HB2 0.04 -0.15 -0.20 -0.04 3.26 2.92 1upsA1 HIS 392 HB3 0.13 0.15 -0.41 -0.04 3.20 3.04 1upsA1 HIS 392 HD2 0.09 0.23 -0.19 -0.04 6.97 7.06 1upsA1 HIS 392 HE1 -0.05 0.01 -0.15 -0.04 7.75 7.51 1upsA1 THR 393 H 0.06 0.42 0.09 -0.55 8.28 8.30 1upsA1 THR 393 HA 0.06 0.19 0.82 -0.75 4.39 4.70 1upsA1 THR 393 HB 0.05 -0.13 0.24 -0.04 4.32 4.44 1upsA1 THR 393 HG23 0.15 0.05 -0.15 -0.04 1.22 1.23 1upsA1 GLU 394 H 0.71 0.22 -0.13 -0.55 8.60 8.85 1upsA1 GLU 394 HA -0.28 0.08 0.30 -0.75 4.29 3.63 1upsA1 GLU 394 HB2 -0.07 -0.03 -0.00 -0.04 2.09 1.94 1upsA1 GLU 394 HB3 -0.08 0.05 -0.03 -0.04 1.99 1.89 1upsA1 GLU 394 HG2 0.05 0.03 -0.02 -0.04 2.34 2.37 1upsA1 GLU 394 HG3 0.07 0.05 -0.05 -0.04 2.34 2.38 1upsA1 SER 395 H 0.10 0.02 -0.31 -0.55 8.46 7.72 1upsA1 SER 395 HA 0.18 0.23 0.79 -0.75 4.49 4.93 1upsA1 SER 395 HB2 0.13 -0.05 -0.03 -0.04 3.95 3.96 1upsA1 SER 395 HB3 0.13 0.05 0.05 -0.04 3.93 4.13 1upsA1 TYR 396 H -0.06 0.27 -0.29 -0.55 8.29 7.66 1upsA1 TYR 396 HA 0.25 -0.01 0.35 -0.75 4.56 4.40 1upsA1 TYR 396 HB2 0.10 0.16 0.01 -0.04 3.06 3.29 1upsA1 TYR 396 HB3 0.15 -0.04 0.16 -0.04 2.98 3.21 1upsA1 TYR 396 HD2 0.05 0.00 -0.21 -0.04 7.15 6.95 1upsA1 TYR 396 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1upsA1 GLU 397 H 0.26 0.06 -0.10 -0.55 8.60 8.28 1upsA1 GLU 397 HA 0.14 0.27 0.60 -0.75 4.29 4.55 1upsA1 GLU 397 HB2 0.20 -0.03 -0.01 -0.04 2.09 2.20 1upsA1 GLU 397 HB3 0.11 0.03 0.10 -0.04 1.99 2.18 1upsA1 GLU 397 HG2 0.14 0.09 -0.09 -0.04 2.34 2.44 1upsA1 GLU 397 HG3 0.17 -0.09 -0.29 -0.04 2.34 2.09 1upsA1 GLY 398 H 0.19 0.04 -0.23 -0.55 8.43 7.89 1upsA1 GLY 398 HA2 -0.92 0.03 0.29 -0.51 4.01 2.91 1upsA1 GLY 398 HA3 -0.23 0.16 0.58 -0.51 4.01 4.00 1upsA1 VAL 399 H 0.03 0.02 -0.25 -0.55 8.24 7.49 1upsA1 VAL 399 HA -0.07 0.27 0.91 -0.75 4.13 4.49 1upsA1 VAL 399 HB 0.03 0.00 0.04 -0.04 2.12 2.15 1upsA1 VAL 399 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.58 1upsA1 VAL 399 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.74 1upsA1 LEU 400 H 0.12 0.46 0.29 -0.55 8.37 8.69 1upsA1 LEU 400 HA 0.20 0.07 0.54 -0.75 4.35 4.41 1upsA1 LEU 400 HB2 0.07 0.08 0.02 -0.04 1.64 1.76 1upsA1 LEU 400 HB3 0.06 -0.08 0.18 -0.04 1.64 1.76 1upsA1 LEU 400 HG -0.07 0.08 -0.07 -0.04 1.64 1.54 1upsA1 LEU 400 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1upsA1 LEU 400 HD23 -0.35 -0.00 -0.08 -0.04 0.89 0.42 1upsA1 GLN 401 H -0.02 0.52 0.45 -0.55 8.47 8.88 1upsA1 GLN 401 HA -0.14 0.14 1.07 -0.75 4.36 4.68 1upsA1 GLN 401 HB2 -0.74 -0.01 0.07 -0.04 2.15 1.43 1upsA1 GLN 401 HB3 -0.51 0.17 0.15 -0.04 2.02 1.80 1upsA1 GLN 401 HG2 -0.32 0.10 -0.04 -0.04 2.40 2.11 1upsA1 GLN 401 HG3 0.04 0.01 -0.08 -0.04 2.39 2.32 1upsA1 GLN 401 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.90 1upsA1 GLN 401 HE22 -0.17 0.17 -0.01 -0.04 7.69 7.65 1upsA1 TYR 402 H -0.45 0.51 0.17 -0.55 8.29 7.96 1upsA1 TYR 402 HA 0.02 0.39 0.61 -0.75 4.56 4.83 1upsA1 TYR 402 HB2 0.23 0.03 -0.07 -0.04 3.06 3.20 1upsA1 TYR 402 HB3 0.19 -0.02 -0.12 -0.04 2.98 2.99 1upsA1 TYR 402 HD2 0.10 0.01 -0.45 -0.04 7.15 6.78 1upsA1 TYR 402 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 1upsA1 GLY 403 H 0.40 0.58 0.34 -0.55 8.43 9.20 1upsA1 GLY 403 HA2 0.14 0.03 0.32 -0.51 4.01 4.00 1upsA1 GLY 403 HA3 0.19 0.07 0.41 -0.51 4.01 4.17 1upsA1 ASN 404 H 0.02 0.15 0.12 -0.55 8.53 8.27 1upsA1 ASN 404 HA 0.02 0.34 0.93 -0.75 4.76 5.30 1upsA1 ASN 404 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 1upsA1 ASN 404 HB3 -0.03 -0.06 0.21 -0.04 2.79 2.86 1upsA1 ASN 404 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 1upsA1 ASN 404 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.64 1upsA1 VAL 405 H -0.06 0.38 0.19 -0.55 8.24 8.20 1upsA1 VAL 405 HA -0.31 0.15 0.73 -0.75 4.13 3.94 1upsA1 VAL 405 HB -0.52 -0.02 0.06 -0.04 2.12 1.60 1upsA1 VAL 405 HG13 -0.54 -0.03 -0.35 -0.04 0.97 0.01 1upsA1 VAL 405 HG23 -0.15 0.03 -0.17 -0.04 0.95 0.62 1upsA1 PRO 406 HA -0.09 0.10 0.44 -0.51 4.44 4.38 1upsA1 PRO 406 HB2 -0.03 -0.08 0.03 -0.04 2.28 2.15 1upsA1 PRO 406 HB3 -0.04 0.05 0.11 -0.04 2.02 2.11 1upsA1 PRO 406 HG2 -0.32 0.06 0.07 -0.04 2.03 1.79 1upsA1 PRO 406 HG3 -0.20 0.09 0.05 -0.04 2.03 1.93 1upsA1 PRO 406 HD2 -1.49 0.06 0.18 -0.04 3.68 2.38 1upsA1 PRO 406 HD3 -0.52 0.19 0.20 -0.04 3.65 3.48 1upsA1 ASN 407 H 0.00 0.15 0.18 -0.55 8.53 8.31 1upsA1 ASN 407 HA 0.04 0.17 0.40 -0.75 4.76 4.61 1upsA1 ASN 407 HB2 0.03 0.00 0.07 -0.04 2.88 2.94 1upsA1 ASN 407 HB3 0.02 0.00 0.04 -0.04 2.79 2.81 1upsA1 ASN 407 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 1upsA1 ASN 407 HD22 -0.01 0.00 0.04 -0.04 7.74 7.74 1upsA1 THR 408 H 0.11 -0.02 -0.34 -0.55 8.28 7.48 1upsA1 THR 408 HA 0.16 0.19 0.44 -0.75 4.39 4.42 1upsA1 THR 408 HB 0.12 0.02 0.06 -0.04 4.32 4.48 1upsA1 THR 408 HG23 0.09 0.00 -0.02 -0.04 1.22 1.25 1upsA1 TYR 409 H 0.29 0.41 -0.44 -0.55 8.29 8.01 1upsA1 TYR 409 HA -0.01 0.05 0.58 -0.75 4.56 4.43 1upsA1 TYR 409 HB2 -0.04 0.28 0.07 -0.04 3.06 3.34 1upsA1 TYR 409 HB3 -0.05 -0.19 -0.04 -0.04 2.98 2.66 1upsA1 TYR 409 HD2 -0.06 -0.09 -0.09 -0.04 7.15 6.87 1upsA1 TYR 409 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.77 1upsA1 TRP 410 H 0.06 0.20 0.19 -0.55 7.97 7.87 1upsA1 TRP 410 HA -0.23 0.19 0.29 -0.75 4.62 4.12 1upsA1 TRP 410 HB2 -0.18 -0.02 0.11 -0.04 3.23 3.09 1upsA1 TRP 410 HB3 -0.26 -0.06 -0.02 -0.04 3.23 2.84 1upsA1 TRP 410 HD1 -0.13 0.12 -0.14 -0.04 7.22 7.03 1upsA1 TRP 410 HE1 -0.08 0.02 0.00 -0.04 10.20 10.11 1upsA1 TRP 410 HE3 -0.15 -0.01 -0.10 -0.04 7.59 7.29 1upsA1 TRP 410 HZ2 -0.04 0.01 0.00 -0.04 7.44 7.37 1upsA1 TRP 410 HZ3 -0.07 0.03 -0.01 -0.04 7.13 7.04 1upsA1 TRP 410 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.11 1upsA1 THR 411 H 0.00 0.11 -0.23 -0.55 8.28 7.61 1upsA1 THR 411 HA -0.29 0.01 0.56 -0.75 4.39 3.92 1upsA1 THR 411 HB -0.21 -0.26 -0.14 -0.04 4.32 3.67 1upsA1 THR 411 HG23 -0.31 0.03 -0.04 -0.04 1.22 0.85 1upsA1 SER 412 H -0.02 0.50 -0.45 -0.55 8.46 7.94 1upsA1 SER 412 HA 0.12 0.22 1.06 -0.75 4.49 5.14 1upsA1 SER 412 HB2 0.19 0.04 0.10 -0.04 3.95 4.24 1upsA1 SER 412 HB3 0.10 -0.20 -0.06 -0.04 3.93 3.73 1upsA1 GLN 413 H -0.44 0.27 -0.20 -0.55 8.47 7.55 1upsA1 GLN 413 HA -0.11 0.26 0.80 -0.75 4.36 4.56 1upsA1 GLN 413 HB2 -0.46 -0.07 0.16 -0.04 2.15 1.74 1upsA1 GLN 413 HB3 -0.35 -0.00 -0.02 -0.04 2.02 1.61 1upsA1 GLN 413 HG2 -0.06 0.07 -0.18 -0.04 2.40 2.19 1upsA1 GLN 413 HG3 -0.06 0.08 -0.27 -0.04 2.39 2.11 1upsA1 GLN 413 HE21 0.09 -0.09 -0.12 -0.04 6.97 6.81 1upsA1 GLN 413 HE22 0.08 0.44 -0.05 -0.04 7.69 8.12 1upsA1 TRP 414 H 0.14 0.41 0.36 -0.55 7.97 8.34 1upsA1 TRP 414 HA 0.02 0.25 0.98 -0.75 4.62 5.11 1upsA1 TRP 414 HB2 0.07 0.07 -0.01 -0.04 3.23 3.32 1upsA1 TRP 414 HB3 0.08 -0.04 -0.14 -0.04 3.23 3.08 1upsA1 TRP 414 HD1 0.04 0.19 0.02 -0.04 7.22 7.44 1upsA1 TRP 414 HE1 0.04 0.43 -0.14 -0.04 10.20 10.49 1upsA1 TRP 414 HE3 -0.07 0.03 -0.59 -0.04 7.59 6.92 1upsA1 TRP 414 HZ2 -0.06 -0.07 -0.31 -0.04 7.44 6.96 1upsA1 TRP 414 HZ3 -0.10 0.01 -0.21 -0.04 7.13 6.79 1upsA1 TRP 414 HH2 -0.10 -0.06 -0.19 -0.04 7.19 6.80 1upsA1 GLN 415 H 0.27 0.62 0.30 -0.55 8.47 9.11 1upsA1 GLN 415 HA 0.09 0.16 0.93 -0.75 4.36 4.79 1upsA1 GLN 415 HB2 0.15 0.03 0.02 -0.04 2.15 2.31 1upsA1 GLN 415 HB3 0.11 -0.09 0.05 -0.04 2.02 2.05 1upsA1 GLN 415 HG2 -0.00 0.05 -0.07 -0.04 2.40 2.34 1upsA1 GLN 415 HG3 -0.24 0.08 0.02 -0.04 2.39 2.21 1upsA1 GLN 415 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1upsA1 GLN 415 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.61 1upsA1 LEU 416 H 0.11 0.19 0.07 -0.55 8.37 8.19 1upsA1 LEU 416 HA 0.18 0.26 0.96 -0.75 4.35 4.99 1upsA1 LEU 416 HB2 0.04 -0.03 0.09 -0.04 1.64 1.70 1upsA1 LEU 416 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.46 1upsA1 LEU 416 HG -0.01 0.08 -0.09 -0.04 1.64 1.58 1upsA1 LEU 416 HD13 0.21 -0.02 -0.28 -0.04 0.93 0.80 1upsA1 LEU 416 HD23 -0.34 -0.01 -0.15 -0.04 0.89 0.35 1upsA1 ILE 417 H 0.31 0.75 0.24 -0.55 8.25 9.00 1upsA1 ILE 417 HA 0.21 0.20 0.79 -0.75 4.18 4.62 1upsA1 ILE 417 HB 0.29 -0.10 0.12 -0.04 1.89 2.16 1upsA1 ILE 417 HG12 0.15 0.04 -0.17 -0.04 1.49 1.47 1upsA1 ILE 417 HG13 0.20 -0.02 -0.46 -0.04 1.21 0.88 1upsA1 ILE 417 HG23 0.16 0.02 -0.11 -0.04 0.93 0.96 1upsA1 ILE 417 HD13 0.30 -0.02 -0.10 -0.04 0.88 1.02 1upsA1 PRO 418 HA -0.24 0.31 0.68 -0.51 4.44 4.67 1upsA1 PRO 418 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 1upsA1 PRO 418 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 1upsA1 PRO 418 HG2 0.12 -0.00 0.09 -0.04 2.03 2.20 1upsA1 PRO 418 HG3 0.24 0.04 0.05 -0.04 2.03 2.31 1upsA1 PRO 418 HD2 0.14 0.05 0.24 -0.04 3.68 4.07 1upsA1 PRO 418 HD3 0.27 0.35 0.23 -0.04 3.65 4.46 1upsA1 VAL 419 H -0.11 0.66 0.34 -0.55 8.24 8.58 1upsA1 VAL 419 HA -0.00 0.10 0.70 -0.75 4.13 4.18 1upsA1 VAL 419 HB -0.00 0.03 -0.01 -0.04 2.12 2.10 1upsA1 VAL 419 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1upsA1 VAL 419 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.72 1upsA1 GLU 420 H -0.02 0.10 0.02 -0.55 8.60 8.16 1upsA1 GLU 420 HA -0.03 0.14 0.38 -0.75 4.29 4.02 1upsA1 GLU 420 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1upsA1 GLU 420 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 1upsA1 GLU 420 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1upsA1 GLU 420 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29