============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 11 1.000 -63.590 35.297 9.782 -99.200 -91.000 PHE 19 1.000 -53.405 44.744 15.973 -99.200 -91.000 PHE 22 1.000 -58.169 43.965 15.055 -99.200 -91.000 HIS 25 0.900 -61.546 36.394 5.597 -99.200 -91.000 TYR 26 0.840 -56.325 32.527 8.474 -99.200 -91.000 HIS 39 0.900 -55.327 43.764 2.089 -99.200 -91.000 TRP 48 1.040 -60.750 34.855 -3.545 -99.200 -91.000 TRP6 48 1.020 -59.802 32.675 -3.298 -99.200 -91.000 TYR 51 0.840 -51.614 39.116 -2.902 -99.200 -91.000 TYR 52 0.840 -59.136 36.891 -8.555 -99.200 -91.000 PHE 58 1.000 -46.839 32.292 -5.347 -99.200 -91.000 TYR 63 0.840 -43.407 27.574 -1.982 -99.200 -91.000 PHE 73 1.000 -57.327 48.107 3.975 -99.200 -91.000 HIS 106 0.900 -40.243 31.691 1.914 -99.200 -91.000 PHE 120 1.000 -43.027 39.428 9.833 -99.200 -91.000 TYR 124 0.840 -42.351 41.664 14.568 -99.200 -91.000 PHE 144 1.000 -36.484 60.427 -12.398 -99.200 -91.000 PHE 156 1.000 -55.368 59.247 0.631 -99.200 -91.000 TYR 159 0.840 -59.784 54.165 1.734 -99.200 -91.000 TYR 164 0.840 -70.120 49.769 -10.551 -99.200 -91.000 PHE 174 1.000 -55.614 50.609 -8.333 -99.200 -91.000 TYR 176 0.840 -49.924 49.155 -21.443 -99.200 -91.000 TRP 190 1.040 -70.766 48.850 -5.447 -99.200 -91.000 TRP6 190 1.020 -70.195 50.981 -4.505 -99.200 -91.000 HIS 199 0.900 -63.128 47.369 7.628 -99.200 -91.000 PHE 203 1.000 -56.542 54.019 4.220 -99.200 -91.000 TRP 215 1.040 -48.438 54.935 6.140 -99.200 -91.000 TRP6 215 1.020 -49.640 53.570 4.646 -99.200 -91.000 PHE 229 1.000 -38.542 38.325 -7.794 -99.200 -91.000 TRP 232 1.040 -42.910 49.822 -9.308 -99.200 -91.000 TRP6 232 1.020 -42.025 49.917 -7.111 -99.200 -91.000 PHE 238 1.000 -52.062 52.810 -5.311 -99.200 -91.000 HIS 243 0.900 -40.616 55.668 -4.059 -99.200 -91.000 TRP 249 1.040 -29.130 51.974 -6.943 -99.200 -91.000 TRP6 249 1.020 -26.856 51.411 -7.365 -99.200 -91.000 HIS 257 0.900 -38.789 40.153 -14.048 -99.200 -91.000 PHE 259 1.000 -43.603 41.152 -13.739 -99.200 -91.000 HIS 264 0.900 -49.729 48.955 -7.262 -99.200 -91.000 TRP 265 1.040 -53.896 45.517 -8.379 -99.200 -91.000 TRP6 265 1.020 -56.185 45.419 -9.011 -99.200 -91.000 TRP 268 1.040 -56.500 40.753 -11.502 -99.200 -91.000 TRP6 268 1.020 -57.071 42.092 -13.396 -99.200 -91.000 HIS 270 0.900 -47.943 41.670 -17.577 -99.200 -91.000 PHE 274 1.000 -46.215 38.323 -8.322 -99.200 -91.000 PHE 281 1.000 -36.706 35.689 -4.307 -99.200 -91.000 HIS 284 0.900 -35.054 26.599 -8.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pu5A1 THR 2 HA 0.01 -0.14 0.22 -0.75 4.39 3.72 2pu5A1 THR 2 HB 0.02 0.02 0.01 -0.04 4.32 4.33 2pu5A1 THR 2 HG23 0.00 0.07 0.04 -0.04 1.22 1.29 2pu5A1 ALA 3 H 0.01 0.02 0.08 -0.55 8.40 7.97 2pu5A1 ALA 3 HA 0.03 0.07 0.53 -0.75 4.34 4.23 2pu5A1 ALA 3 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 2pu5A1 LEU 4 H 0.07 0.15 0.09 -0.55 8.37 8.13 2pu5A1 LEU 4 HA 0.08 0.22 0.64 -0.75 4.35 4.54 2pu5A1 LEU 4 HB2 0.10 0.09 0.04 -0.04 1.64 1.83 2pu5A1 LEU 4 HB3 0.14 -0.07 0.16 -0.04 1.64 1.83 2pu5A1 LEU 4 HG 0.16 0.10 -0.07 -0.04 1.64 1.79 2pu5A1 LEU 4 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 2pu5A1 LEU 4 HD23 0.40 -0.01 -0.36 -0.04 0.89 0.88 2pu5A1 THR 5 H 0.00 0.29 0.07 -0.55 8.28 8.09 2pu5A1 THR 5 HA 0.10 0.20 0.70 -0.75 4.39 4.64 2pu5A1 THR 5 HB -0.11 -0.06 0.11 -0.04 4.32 4.22 2pu5A1 THR 5 HG23 0.02 0.03 -0.29 -0.04 1.22 0.94 2pu5A1 GLU 6 H -0.59 0.17 0.10 -0.55 8.60 7.74 2pu5A1 GLU 6 HA -2.47 0.10 0.40 -0.75 4.29 1.56 2pu5A1 GLU 6 HB2 -1.94 0.01 0.09 -0.04 2.09 0.22 2pu5A1 GLU 6 HB3 -0.70 -0.01 0.11 -0.04 1.99 1.35 2pu5A1 GLU 6 HG2 -0.54 0.07 -0.25 -0.04 2.34 1.58 2pu5A1 GLU 6 HG3 -1.07 -0.02 0.01 -0.04 2.34 1.22 2pu5A1 SER 7 H -0.32 0.05 -0.11 -0.55 8.46 7.53 2pu5A1 SER 7 HA -0.19 0.11 0.30 -0.75 4.49 3.96 2pu5A1 SER 7 HB2 -0.11 -0.01 -0.02 -0.04 3.95 3.77 2pu5A1 SER 7 HB3 -0.09 0.09 0.00 -0.04 3.93 3.89 2pu5A1 SER 8 H -0.14 -0.07 -0.21 -0.55 8.46 7.48 2pu5A1 SER 8 HA -0.05 0.09 0.39 -0.75 4.49 4.16 2pu5A1 SER 8 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 2pu5A1 SER 8 HB3 -0.04 -0.16 0.05 -0.04 3.93 3.74 2pu5A1 THR 9 H -0.17 0.23 -0.62 -0.55 8.28 7.17 2pu5A1 THR 9 HA -0.02 0.30 0.83 -0.75 4.39 4.74 2pu5A1 THR 9 HB 0.08 -0.16 -0.00 -0.04 4.32 4.20 2pu5A1 THR 9 HG23 0.13 -0.02 -0.13 -0.04 1.22 1.16 2pu5A1 SER 10 H -0.13 0.33 -0.21 -0.55 8.46 7.91 2pu5A1 SER 10 HA -0.20 0.02 0.38 -0.75 4.49 3.95 2pu5A1 SER 10 HB2 -0.10 -0.05 0.14 -0.04 3.95 3.90 2pu5A1 SER 10 HB3 -0.08 0.11 0.24 -0.04 3.93 4.17 2pu5A1 LYS 11 H -0.73 0.78 0.55 -0.55 8.42 8.46 2pu5A1 LYS 11 HA -0.24 0.12 0.73 -0.75 4.32 4.18 2pu5A1 LYS 11 HB2 -1.44 -0.04 -0.03 -0.04 1.87 0.31 2pu5A1 LYS 11 HB3 -0.37 -0.03 0.13 -0.04 1.79 1.48 2pu5A1 LYS 11 HG2 -0.15 0.05 -0.03 -0.04 1.46 1.29 2pu5A1 LYS 11 HG3 -0.27 0.10 -0.69 -0.04 1.46 0.56 2pu5A1 LYS 11 HD2 -0.06 -0.05 -0.08 -0.04 1.69 1.46 2pu5A1 LYS 11 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 2pu5A1 LYS 11 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 2pu5A1 LYS 11 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.97 2pu5A1 PHE 12 H 0.01 0.24 0.21 -0.55 8.34 8.25 2pu5A1 PHE 12 HA 0.04 0.36 0.87 -0.75 4.62 5.14 2pu5A1 PHE 12 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 2pu5A1 PHE 12 HB3 0.04 -0.05 -0.10 -0.04 3.06 2.91 2pu5A1 PHE 12 HD2 0.04 -0.03 -0.26 -0.04 7.28 6.99 2pu5A1 PHE 12 HE2 0.02 0.10 -0.10 -0.04 7.38 7.36 2pu5A1 PHE 12 HZ -0.14 -0.03 -0.05 -0.04 7.32 7.06 2pu5A1 VAL 13 H 0.31 0.57 0.28 -0.55 8.24 8.85 2pu5A1 VAL 13 HA 0.17 0.09 0.41 -0.75 4.13 4.05 2pu5A1 VAL 13 HB 0.26 0.08 -0.06 -0.04 2.12 2.36 2pu5A1 VAL 13 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2pu5A1 VAL 13 HG23 0.06 0.06 -0.04 -0.04 0.95 0.99 2pu5A1 LYS 14 H 0.09 0.17 0.08 -0.55 8.42 8.22 2pu5A1 LYS 14 HA 0.10 0.16 0.38 -0.75 4.32 4.21 2pu5A1 LYS 14 HB2 0.06 0.03 0.07 -0.04 1.87 1.99 2pu5A1 LYS 14 HB3 0.08 -0.06 -0.17 -0.04 1.79 1.60 2pu5A1 LYS 14 HG2 0.05 0.01 -0.05 -0.04 1.46 1.43 2pu5A1 LYS 14 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 2pu5A1 LYS 14 HD2 0.05 0.06 -0.57 -0.04 1.69 1.20 2pu5A1 LYS 14 HD3 0.07 -0.05 -0.42 -0.04 1.68 1.24 2pu5A1 LYS 14 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.79 2pu5A1 LYS 14 HE3 0.02 -0.02 -0.16 -0.04 2.99 2.79 2pu5A1 ILE 15 H 0.14 0.66 0.34 -0.55 8.25 8.83 2pu5A1 ILE 15 HA 0.05 0.27 0.89 -0.75 4.18 4.63 2pu5A1 ILE 15 HB -0.02 -0.12 -0.05 -0.04 1.89 1.65 2pu5A1 ILE 15 HG12 0.06 0.16 0.01 -0.04 1.49 1.67 2pu5A1 ILE 15 HG13 0.05 -0.14 -0.09 -0.04 1.21 1.00 2pu5A1 ILE 15 HG23 -0.02 0.09 -0.40 -0.04 0.93 0.55 2pu5A1 ILE 15 HD13 -0.68 0.01 -0.03 -0.04 0.88 0.13 2pu5A1 ASN 16 H 0.06 0.19 0.03 -0.55 8.53 8.27 2pu5A1 ASN 16 HA 0.14 0.34 0.51 -0.75 4.76 5.00 2pu5A1 ASN 16 HB2 0.05 0.06 0.06 -0.04 2.88 3.01 2pu5A1 ASN 16 HB3 0.06 0.03 0.16 -0.04 2.79 3.00 2pu5A1 ASN 16 HD21 0.06 0.00 -0.20 -0.04 7.03 6.85 2pu5A1 ASN 16 HD22 0.05 0.11 -0.17 -0.04 7.74 7.70 2pu5A1 GLU 17 H 0.17 0.15 0.02 -0.55 8.60 8.40 2pu5A1 GLU 17 HA 0.06 0.15 0.79 -0.75 4.29 4.54 2pu5A1 GLU 17 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 2pu5A1 GLU 17 HB3 0.15 -0.02 0.09 -0.04 1.99 2.18 2pu5A1 GLU 17 HG2 0.08 0.12 0.06 -0.04 2.34 2.57 2pu5A1 GLU 17 HG3 0.13 -0.01 -0.21 -0.04 2.34 2.21 2pu5A1 LYS 18 H 0.05 0.19 0.09 -0.55 8.42 8.20 2pu5A1 LYS 18 HA 0.01 0.04 0.35 -0.75 4.32 3.97 2pu5A1 LYS 18 HB2 0.09 -0.06 -0.30 -0.04 1.87 1.56 2pu5A1 LYS 18 HB3 -0.00 0.03 0.11 -0.04 1.79 1.88 2pu5A1 LYS 18 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2pu5A1 LYS 18 HG3 0.04 0.01 0.05 -0.04 1.46 1.53 2pu5A1 LYS 18 HD2 0.13 0.02 -0.00 -0.04 1.69 1.79 2pu5A1 LYS 18 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.69 2pu5A1 LYS 18 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2pu5A1 LYS 18 HE3 0.04 0.03 -0.00 -0.04 2.99 3.01 2pu5A1 GLY 19 H -0.00 0.11 -0.06 -0.55 8.43 7.93 2pu5A1 GLY 19 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 2pu5A1 GLY 19 HA3 -0.15 0.13 0.43 -0.51 4.01 3.91 2pu5A1 PHE 20 H -0.09 0.59 -0.36 -0.55 8.34 7.93 2pu5A1 PHE 20 HA -0.08 0.04 0.70 -0.75 4.62 4.53 2pu5A1 PHE 20 HB2 -0.03 0.01 0.06 -0.04 3.15 3.15 2pu5A1 PHE 20 HB3 0.01 0.01 -0.14 -0.04 3.06 2.91 2pu5A1 PHE 20 HD2 -0.44 0.02 -0.06 -0.04 7.28 6.77 2pu5A1 PHE 20 HE2 -0.59 0.02 -0.07 -0.04 7.38 6.70 2pu5A1 PHE 20 HZ -0.22 -0.03 -0.11 -0.04 7.32 6.92 2pu5A1 SER 21 H 0.26 0.22 0.03 -0.55 8.46 8.41 2pu5A1 SER 21 HA 0.14 0.08 0.67 -0.75 4.49 4.63 2pu5A1 SER 21 HB2 0.07 0.05 -0.18 -0.04 3.95 3.85 2pu5A1 SER 21 HB3 0.09 0.02 -0.06 -0.04 3.93 3.94 2pu5A1 ASP 22 H 0.13 0.15 -0.04 -0.55 8.40 8.09 2pu5A1 ASP 22 HA 0.11 -0.01 0.21 -0.75 4.63 4.18 2pu5A1 ASP 22 HB2 0.08 0.02 -0.11 -0.04 2.71 2.65 2pu5A1 ASP 22 HB3 0.06 -0.00 0.25 -0.04 2.70 2.97 2pu5A1 PHE 23 H 0.28 0.46 -0.06 -0.55 8.34 8.47 2pu5A1 PHE 23 HA 0.10 0.14 0.69 -0.75 4.62 4.80 2pu5A1 PHE 23 HB2 0.25 -0.05 -0.04 -0.04 3.15 3.28 2pu5A1 PHE 23 HB3 0.08 -0.01 0.07 -0.04 3.06 3.16 2pu5A1 PHE 23 HD2 0.05 0.00 -0.17 -0.04 7.28 7.13 2pu5A1 PHE 23 HE2 0.11 0.08 -0.07 -0.04 7.38 7.46 2pu5A1 PHE 23 HZ 0.19 0.09 -0.33 -0.04 7.32 7.24 2pu5A1 ASN 24 H -0.44 0.17 0.18 -0.55 8.53 7.90 2pu5A1 ASN 24 HA 0.07 0.10 0.25 -0.75 4.76 4.43 2pu5A1 ASN 24 HB2 -0.08 0.06 0.06 -0.04 2.88 2.87 2pu5A1 ASN 24 HB3 -0.06 -0.02 0.11 -0.04 2.79 2.78 2pu5A1 ASN 24 HD21 -0.27 0.01 -0.10 -0.04 7.03 6.62 2pu5A1 ASN 24 HD22 -0.18 0.02 -0.05 -0.04 7.74 7.48 2pu5A1 ILE 25 H 0.16 0.92 0.37 -0.55 8.25 9.16 2pu5A1 ILE 25 HA 0.18 0.11 1.24 -0.75 4.18 4.96 2pu5A1 ILE 25 HB 0.11 0.11 0.18 -0.04 1.89 2.25 2pu5A1 ILE 25 HG12 0.14 0.03 -0.14 -0.04 1.49 1.48 2pu5A1 ILE 25 HG13 -0.00 0.00 -0.07 -0.04 1.21 1.11 2pu5A1 ILE 25 HG23 0.10 0.02 -0.21 -0.04 0.93 0.79 2pu5A1 ILE 25 HD13 0.16 0.02 -0.10 -0.04 0.88 0.92 2pu5A1 HIS 26 H 0.25 0.12 0.14 -0.55 8.41 8.38 2pu5A1 HIS 26 HA -0.48 0.38 1.02 -0.75 4.63 4.80 2pu5A1 HIS 26 HB2 -0.09 0.13 -0.11 -0.04 3.26 3.15 2pu5A1 HIS 26 HB3 0.00 -0.19 -0.01 -0.04 3.20 2.97 2pu5A1 HIS 26 HD2 -1.81 0.09 -0.01 -0.04 6.97 5.19 2pu5A1 HIS 26 HE1 -0.09 -0.14 -0.11 -0.04 7.75 7.37 2pu5A1 TYR 27 H -1.07 0.84 0.44 -0.55 8.29 7.95 2pu5A1 TYR 27 HA -0.32 0.08 0.80 -0.75 4.56 4.37 2pu5A1 TYR 27 HB2 -0.13 -0.03 -0.12 -0.04 3.06 2.74 2pu5A1 TYR 27 HB3 -0.14 -0.02 -0.20 -0.04 2.98 2.58 2pu5A1 TYR 27 HD2 -0.11 0.05 -0.37 -0.04 7.15 6.68 2pu5A1 TYR 27 HE2 -0.04 0.01 -0.33 -0.04 6.85 6.45 2pu5A1 ASN 28 H 0.06 0.60 0.29 -0.55 8.53 8.93 2pu5A1 ASN 28 HA -0.14 0.41 0.96 -0.75 4.76 5.24 2pu5A1 ASN 28 HB2 0.29 -0.14 0.12 -0.04 2.88 3.11 2pu5A1 ASN 28 HB3 0.32 0.05 -0.05 -0.04 2.79 3.08 2pu5A1 ASN 28 HD21 -0.13 -0.09 -0.03 -0.04 7.03 6.75 2pu5A1 ASN 28 HD22 -0.13 0.16 -0.04 -0.04 7.74 7.68 2pu5A1 GLU 29 H -0.00 0.75 0.29 -0.55 8.60 9.09 2pu5A1 GLU 29 HA 0.12 0.36 1.29 -0.75 4.29 5.30 2pu5A1 GLU 29 HB2 0.32 -0.10 -0.14 -0.04 2.09 2.13 2pu5A1 GLU 29 HB3 0.11 0.03 0.07 -0.04 1.99 2.17 2pu5A1 GLU 29 HG2 0.09 0.02 -0.35 -0.04 2.34 2.05 2pu5A1 GLU 29 HG3 0.09 0.06 -0.09 -0.04 2.34 2.36 2pu5A1 ALA 30 H 0.09 0.44 0.32 -0.55 8.40 8.70 2pu5A1 ALA 30 HA 0.07 0.16 0.31 -0.75 4.34 4.12 2pu5A1 ALA 30 HB3 0.10 -0.02 0.05 -0.04 1.41 1.51 2pu5A1 GLY 31 H 0.06 0.09 0.14 -0.55 8.43 8.17 2pu5A1 GLY 31 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 2pu5A1 GLY 31 HA3 0.07 0.29 0.51 -0.51 4.01 4.36 2pu5A1 ASN 32 H 0.03 0.39 0.02 -0.55 8.53 8.42 2pu5A1 ASN 32 HA 0.03 0.16 0.75 -0.75 4.76 4.94 2pu5A1 ASN 32 HB2 0.00 -0.01 -0.10 -0.04 2.88 2.73 2pu5A1 ASN 32 HB3 0.01 -0.01 -0.05 -0.04 2.79 2.69 2pu5A1 ASN 32 HD21 0.02 0.03 -0.14 -0.04 7.03 6.89 2pu5A1 ASN 32 HD22 0.02 -0.03 -0.15 -0.04 7.74 7.53 2pu5A1 GLY 33 H 0.01 0.16 0.11 -0.55 8.43 8.16 2pu5A1 GLY 33 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 2pu5A1 GLY 33 HA3 -0.02 0.27 0.98 -0.51 4.01 4.73 2pu5A1 GLU 34 H -0.01 0.23 0.20 -0.55 8.60 8.48 2pu5A1 GLU 34 HA 0.04 0.01 0.47 -0.75 4.29 4.05 2pu5A1 GLU 34 HB2 0.06 0.03 0.21 -0.04 2.09 2.34 2pu5A1 GLU 34 HB3 0.40 0.02 0.06 -0.04 1.99 2.43 2pu5A1 GLU 34 HG2 0.12 -0.01 0.01 -0.04 2.34 2.43 2pu5A1 GLU 34 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 2pu5A1 THR 35 H -0.01 0.13 0.28 -0.55 8.28 8.12 2pu5A1 THR 35 HA 0.08 0.30 0.69 -0.75 4.39 4.71 2pu5A1 THR 35 HB -0.05 0.00 0.23 -0.04 4.32 4.46 2pu5A1 THR 35 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.91 2pu5A1 VAL 36 H 0.06 0.76 0.32 -0.55 8.24 8.83 2pu5A1 VAL 36 HA 0.03 0.21 0.91 -0.75 4.13 4.53 2pu5A1 VAL 36 HB -0.02 -0.07 0.05 -0.04 2.12 2.04 2pu5A1 VAL 36 HG13 -0.13 -0.03 -0.33 -0.04 0.97 0.43 2pu5A1 VAL 36 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 2pu5A1 ILE 37 H -0.10 0.84 0.31 -0.55 8.25 8.75 2pu5A1 ILE 37 HA -0.15 0.25 1.23 -0.75 4.18 4.76 2pu5A1 ILE 37 HB -0.20 0.01 0.07 -0.04 1.89 1.72 2pu5A1 ILE 37 HG12 -0.14 0.01 -0.11 -0.04 1.49 1.20 2pu5A1 ILE 37 HG13 -0.12 -0.06 -0.30 -0.04 1.21 0.68 2pu5A1 ILE 37 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.56 2pu5A1 ILE 37 HD13 -0.19 0.01 -0.13 -0.04 0.88 0.53 2pu5A1 MET 38 H -0.23 0.83 0.45 -0.55 8.47 8.97 2pu5A1 MET 38 HA -0.40 0.27 1.00 -0.75 4.52 4.64 2pu5A1 MET 38 HB2 -0.72 -0.10 0.10 -0.04 2.15 1.39 2pu5A1 MET 38 HB3 -1.79 -0.06 -0.03 -0.04 2.03 0.11 2pu5A1 MET 38 HG2 -0.47 0.03 -0.43 -0.04 2.63 1.72 2pu5A1 MET 38 HG3 -0.42 0.08 -0.19 -0.04 2.56 1.99 2pu5A1 MET 38 HE3 -1.11 0.02 -0.22 -0.04 2.10 0.76 2pu5A1 LEU 39 H -0.16 0.67 0.37 -0.55 8.37 8.70 2pu5A1 LEU 39 HA -0.09 0.14 0.85 -0.75 4.35 4.50 2pu5A1 LEU 39 HB2 -0.08 -0.12 0.16 -0.04 1.64 1.56 2pu5A1 LEU 39 HB3 -0.15 0.01 0.04 -0.04 1.64 1.49 2pu5A1 LEU 39 HG -0.15 0.04 -0.32 -0.04 1.64 1.16 2pu5A1 LEU 39 HD13 -0.12 0.00 -0.14 -0.04 0.93 0.63 2pu5A1 LEU 39 HD23 -0.15 0.02 -0.18 -0.04 0.89 0.55 2pu5A1 HIS 40 H -0.34 0.23 0.16 -0.55 8.41 7.90 2pu5A1 HIS 40 HA 0.03 0.05 0.31 -0.75 4.63 4.26 2pu5A1 HIS 40 HB2 -0.10 -0.08 0.01 -0.04 3.26 3.04 2pu5A1 HIS 40 HB3 0.05 0.02 -0.16 -0.04 3.20 3.07 2pu5A1 HIS 40 HD2 0.04 0.31 0.12 -0.04 6.97 7.38 2pu5A1 HIS 40 HE1 -1.23 0.12 -0.14 -0.04 7.75 6.46 2pu5A1 GLY 41 H 0.06 0.05 0.12 -0.55 8.43 8.11 2pu5A1 GLY 41 HA2 0.09 0.07 0.58 -0.51 4.01 4.24 2pu5A1 GLY 41 HA3 0.10 -0.05 0.36 -0.51 4.01 3.92 2pu5A1 GLY 42 H 0.20 0.03 0.17 -0.55 8.43 8.28 2pu5A1 GLY 42 HA2 0.07 0.32 0.46 -0.51 4.01 4.36 2pu5A1 GLY 42 HA3 0.37 -0.04 0.27 -0.51 4.01 4.10 2pu5A1 GLY 43 H 0.15 -0.11 -0.06 -0.55 8.43 7.86 2pu5A1 GLY 43 HA2 0.05 0.14 0.54 -0.51 4.01 4.24 2pu5A1 GLY 43 HA3 0.09 -0.00 0.27 -0.51 4.01 3.87 2pu5A1 PRO 44 HA -0.32 0.08 0.58 -0.51 4.44 4.27 2pu5A1 PRO 44 HB2 -0.23 -0.03 -0.00 -0.04 2.28 1.98 2pu5A1 PRO 44 HB3 -0.43 0.10 0.06 -0.04 2.02 1.71 2pu5A1 PRO 44 HG2 -0.56 0.01 -0.08 -0.04 2.03 1.36 2pu5A1 PRO 44 HG3 -2.54 0.10 0.08 -0.04 2.03 -0.38 2pu5A1 PRO 44 HD2 -0.24 0.03 0.19 -0.04 3.68 3.62 2pu5A1 PRO 44 HD3 -0.42 0.11 0.25 -0.04 3.65 3.55 2pu5A1 GLY 45 H -0.02 0.19 0.13 -0.55 8.43 8.18 2pu5A1 GLY 45 HA2 0.03 0.02 0.18 -0.51 4.01 3.73 2pu5A1 GLY 45 HA3 0.03 0.14 0.48 -0.51 4.01 4.15 2pu5A1 ALA 46 H 0.19 0.43 -0.33 -0.55 8.40 8.14 2pu5A1 ALA 46 HA -0.00 0.00 0.46 -0.75 4.34 4.05 2pu5A1 ALA 46 HB3 0.03 -0.03 -0.09 -0.04 1.41 1.28 2pu5A1 GLY 47 H -0.18 0.24 0.21 -0.55 8.43 8.15 2pu5A1 GLY 47 HA2 -0.41 0.17 0.46 -0.51 4.01 3.73 2pu5A1 GLY 47 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 2pu5A1 GLY 48 H 0.13 0.27 -0.03 -0.55 8.43 8.25 2pu5A1 GLY 48 HA2 0.29 0.08 0.33 -0.51 4.01 4.19 2pu5A1 GLY 48 HA3 0.21 0.20 0.06 -0.51 4.01 3.98 2pu5A1 TRP 49 H 0.32 0.16 -0.12 -0.55 7.97 7.79 2pu5A1 TRP 49 HA 0.10 0.10 0.23 -0.75 4.62 4.31 2pu5A1 TRP 49 HB2 0.05 0.09 0.02 -0.04 3.23 3.35 2pu5A1 TRP 49 HB3 0.01 -0.00 -0.03 -0.04 3.23 3.16 2pu5A1 TRP 49 HD1 -0.14 0.02 -0.24 -0.04 7.22 6.81 2pu5A1 TRP 49 HE1 -0.12 0.02 -0.04 -0.04 10.20 10.02 2pu5A1 TRP 49 HE3 0.04 0.02 -0.09 -0.04 7.59 7.52 2pu5A1 TRP 49 HZ2 0.07 0.03 -0.06 -0.04 7.44 7.45 2pu5A1 TRP 49 HZ3 0.04 0.11 -0.23 -0.04 7.13 7.00 2pu5A1 TRP 49 HH2 0.06 0.08 -0.36 -0.04 7.19 6.93 2pu5A1 SER 50 H 0.14 0.05 -0.37 -0.55 8.46 7.74 2pu5A1 SER 50 HA -0.01 0.07 0.39 -0.75 4.49 4.19 2pu5A1 SER 50 HB2 0.03 0.03 0.01 -0.04 3.95 3.97 2pu5A1 SER 50 HB3 -0.07 -0.05 0.06 -0.04 3.93 3.83 2pu5A1 ASN 51 H -0.17 0.45 -0.16 -0.55 8.53 8.11 2pu5A1 ASN 51 HA -0.79 0.02 0.39 -0.75 4.76 3.63 2pu5A1 ASN 51 HB2 -0.40 0.15 0.13 -0.04 2.88 2.72 2pu5A1 ASN 51 HB3 -1.48 0.00 -0.08 -0.04 2.79 1.19 2pu5A1 ASN 51 HD21 -0.07 -0.05 -0.03 -0.04 7.03 6.84 2pu5A1 ASN 51 HD22 -0.40 0.04 -0.14 -0.04 7.74 7.19 2pu5A1 TYR 52 H -0.16 0.51 -0.18 -0.55 8.29 7.91 2pu5A1 TYR 52 HA -0.35 0.16 0.63 -0.75 4.56 4.24 2pu5A1 TYR 52 HB2 -0.21 0.15 0.01 -0.04 3.06 2.97 2pu5A1 TYR 52 HB3 -0.28 -0.06 0.06 -0.04 2.98 2.66 2pu5A1 TYR 52 HD2 -0.20 0.05 -0.11 -0.04 7.15 6.85 2pu5A1 TYR 52 HE2 -0.16 -0.04 -0.44 -0.04 6.85 6.17 2pu5A1 TYR 53 H -0.15 0.44 -0.12 -0.55 8.29 7.92 2pu5A1 TYR 53 HA -1.00 0.02 0.21 -0.75 4.56 3.03 2pu5A1 TYR 53 HB2 -0.94 -0.05 0.09 -0.04 3.06 2.11 2pu5A1 TYR 53 HB3 -1.88 0.12 0.11 -0.04 2.98 1.29 2pu5A1 TYR 53 HD2 -0.20 0.12 -0.04 -0.04 7.15 6.99 2pu5A1 TYR 53 HE2 0.00 0.05 -0.02 -0.04 6.85 6.84 2pu5A1 ARG 54 H -0.77 0.13 -0.36 -0.55 8.46 6.91 2pu5A1 ARG 54 HA -0.36 0.21 0.91 -0.75 4.34 4.35 2pu5A1 ARG 54 HB2 -0.45 0.09 0.04 -0.04 1.90 1.54 2pu5A1 ARG 54 HB3 -0.35 -0.03 0.16 -0.04 1.80 1.54 2pu5A1 ARG 54 HG2 -0.58 0.02 -0.00 -0.04 1.67 1.07 2pu5A1 ARG 54 HG3 -1.19 -0.05 -0.03 -0.04 1.67 0.36 2pu5A1 ARG 54 HD2 -1.10 0.00 0.11 -0.04 3.22 2.19 2pu5A1 ARG 54 HD3 -0.63 -0.03 0.09 -0.04 3.22 2.61 2pu5A1 ASN 55 H -0.24 0.41 -0.18 -0.55 8.53 7.97 2pu5A1 ASN 55 HA 0.09 0.17 0.79 -0.75 4.76 5.05 2pu5A1 ASN 55 HB2 -0.12 0.07 -0.03 -0.04 2.88 2.76 2pu5A1 ASN 55 HB3 -0.06 0.01 -0.06 -0.04 2.79 2.64 2pu5A1 ASN 55 HD21 -0.17 0.39 0.03 -0.04 7.03 7.24 2pu5A1 ASN 55 HD22 0.23 0.01 -0.07 -0.04 7.74 7.87 2pu5A1 VAL 56 H -0.19 0.30 0.02 -0.55 8.24 7.83 2pu5A1 VAL 56 HA -0.06 0.06 0.20 -0.75 4.13 3.57 2pu5A1 VAL 56 HB -0.17 0.00 -0.03 -0.04 2.12 1.88 2pu5A1 VAL 56 HG13 -0.31 0.01 -0.06 -0.04 0.97 0.57 2pu5A1 VAL 56 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 2pu5A1 GLY 57 H -0.01 0.11 -0.26 -0.55 8.43 7.72 2pu5A1 GLY 57 HA2 0.08 0.05 0.22 -0.51 4.01 3.85 2pu5A1 GLY 57 HA3 0.05 0.05 0.21 -0.51 4.01 3.81 2pu5A1 PRO 58 HA 0.05 0.05 0.45 -0.51 4.44 4.48 2pu5A1 PRO 58 HB2 0.15 0.07 -0.01 -0.04 2.28 2.45 2pu5A1 PRO 58 HB3 0.03 0.01 0.00 -0.04 2.02 2.01 2pu5A1 PRO 58 HG2 0.04 0.09 0.01 -0.04 2.03 2.13 2pu5A1 PRO 58 HG3 0.03 0.01 -0.02 -0.04 2.03 2.00 2pu5A1 PRO 58 HD2 0.08 0.11 -0.48 -0.04 3.68 3.35 2pu5A1 PRO 58 HD3 0.03 0.02 -0.07 -0.04 3.65 3.58 2pu5A1 PHE 59 H 0.42 0.47 -0.23 -0.55 8.34 8.44 2pu5A1 PHE 59 HA 0.11 0.07 0.39 -0.75 4.62 4.43 2pu5A1 PHE 59 HB2 0.02 0.07 0.03 -0.04 3.15 3.23 2pu5A1 PHE 59 HB3 0.05 0.02 -0.14 -0.04 3.06 2.95 2pu5A1 PHE 59 HD2 -0.10 0.15 -0.07 -0.04 7.28 7.22 2pu5A1 PHE 59 HE2 -0.03 -0.03 -0.13 -0.04 7.38 7.15 2pu5A1 PHE 59 HZ -0.09 -0.05 -0.15 -0.04 7.32 6.98 2pu5A1 VAL 60 H 0.20 0.53 -0.08 -0.55 8.24 8.33 2pu5A1 VAL 60 HA 0.15 0.27 0.45 -0.75 4.13 4.25 2pu5A1 VAL 60 HB 0.10 0.09 0.14 -0.04 2.12 2.40 2pu5A1 VAL 60 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 2pu5A1 VAL 60 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 2pu5A1 ASP 61 H 0.08 0.57 -0.06 -0.55 8.40 8.44 2pu5A1 ASP 61 HA 0.02 0.04 0.55 -0.75 4.63 4.49 2pu5A1 ASP 61 HB2 0.04 0.01 0.09 -0.04 2.71 2.80 2pu5A1 ASP 61 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 2pu5A1 ALA 62 H 0.06 0.33 -0.51 -0.55 8.40 7.72 2pu5A1 ALA 62 HA -0.03 0.06 0.70 -0.75 4.34 4.31 2pu5A1 ALA 62 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2pu5A1 GLY 63 H -0.04 0.37 -0.53 -0.55 8.43 7.69 2pu5A1 GLY 63 HA2 -0.12 -0.01 0.29 -0.51 4.01 3.67 2pu5A1 GLY 63 HA3 -0.25 0.03 0.54 -0.51 4.01 3.82 2pu5A1 TYR 64 H 0.07 0.31 0.05 -0.55 8.29 8.17 2pu5A1 TYR 64 HA 0.05 0.22 0.95 -0.75 4.56 5.03 2pu5A1 TYR 64 HB2 0.15 -0.05 -0.24 -0.04 3.06 2.87 2pu5A1 TYR 64 HB3 0.12 0.02 -0.18 -0.04 2.98 2.89 2pu5A1 TYR 64 HD2 0.05 0.13 -0.14 -0.04 7.15 7.15 2pu5A1 TYR 64 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.65 2pu5A1 ARG 65 H 0.15 0.54 -0.24 -0.55 8.46 8.36 2pu5A1 ARG 65 HA 0.08 0.14 0.59 -0.75 4.34 4.40 2pu5A1 ARG 65 HB2 0.05 -0.25 -0.30 -0.04 1.90 1.35 2pu5A1 ARG 65 HB3 0.06 0.07 -0.28 -0.04 1.80 1.62 2pu5A1 ARG 65 HG2 0.04 -0.08 -0.52 -0.04 1.67 1.07 2pu5A1 ARG 65 HG3 0.05 0.20 -0.24 -0.04 1.67 1.63 2pu5A1 ARG 65 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.09 2pu5A1 ARG 65 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.04 2pu5A1 VAL 66 H 0.08 0.86 0.22 -0.55 8.24 8.85 2pu5A1 VAL 66 HA 0.02 0.22 0.78 -0.75 4.13 4.39 2pu5A1 VAL 66 HB 0.06 -0.03 0.07 -0.04 2.12 2.19 2pu5A1 VAL 66 HG13 -0.09 -0.04 -0.28 -0.04 0.97 0.51 2pu5A1 VAL 66 HG23 0.13 0.01 -0.28 -0.04 0.95 0.77 2pu5A1 ILE 67 H -0.06 0.75 0.37 -0.55 8.25 8.76 2pu5A1 ILE 67 HA 0.05 0.30 1.02 -0.75 4.18 4.79 2pu5A1 ILE 67 HB -0.10 -0.01 0.09 -0.04 1.89 1.83 2pu5A1 ILE 67 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 2pu5A1 ILE 67 HG13 -0.00 0.01 -0.55 -0.04 1.21 0.63 2pu5A1 ILE 67 HG23 -0.13 -0.03 -0.25 -0.04 0.93 0.47 2pu5A1 ILE 67 HD13 -0.14 0.00 -0.18 -0.04 0.88 0.53 2pu5A1 LEU 68 H 0.07 0.81 0.24 -0.55 8.37 8.93 2pu5A1 LEU 68 HA -0.07 0.20 1.03 -0.75 4.35 4.75 2pu5A1 LEU 68 HB2 0.16 -0.09 0.16 -0.04 1.64 1.82 2pu5A1 LEU 68 HB3 0.13 -0.13 -0.06 -0.04 1.64 1.54 2pu5A1 LEU 68 HG 0.02 0.16 -0.14 -0.04 1.64 1.64 2pu5A1 LEU 68 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 2pu5A1 LEU 68 HD23 -0.23 0.02 -0.17 -0.04 0.89 0.46 2pu5A1 LYS 69 H -0.02 0.53 0.22 -0.55 8.42 8.59 2pu5A1 LYS 69 HA 0.07 0.16 0.67 -0.75 4.32 4.47 2pu5A1 LYS 69 HB2 -0.09 0.03 -0.09 -0.04 1.87 1.69 2pu5A1 LYS 69 HB3 -0.06 -0.00 0.01 -0.04 1.79 1.70 2pu5A1 LYS 69 HG2 0.02 0.04 -0.49 -0.04 1.46 0.99 2pu5A1 LYS 69 HG3 -0.03 0.05 -0.12 -0.04 1.46 1.32 2pu5A1 LYS 69 HD2 -0.12 0.02 -0.14 -0.04 1.69 1.41 2pu5A1 LYS 69 HD3 -0.09 -0.07 -0.19 -0.04 1.68 1.30 2pu5A1 LYS 69 HE2 -0.08 0.03 -0.20 -0.04 2.99 2.71 2pu5A1 LYS 69 HE3 -0.09 -0.03 -0.58 -0.04 2.99 2.24 2pu5A1 ASP 70 H 0.12 0.82 0.38 -0.55 8.40 9.18 2pu5A1 ASP 70 HA 0.36 -0.10 0.84 -0.75 4.63 4.97 2pu5A1 ASP 70 HB2 0.24 0.10 0.29 -0.04 2.71 3.30 2pu5A1 ASP 70 HB3 0.26 0.20 0.09 -0.04 2.70 3.21 2pu5A1 SER 71 H 0.61 0.03 0.06 -0.55 8.46 8.62 2pu5A1 SER 71 HA 0.07 0.11 0.37 -0.75 4.49 4.28 2pu5A1 SER 71 HB2 -0.07 -0.05 -0.07 -0.04 3.95 3.73 2pu5A1 SER 71 HB3 0.07 0.12 -0.09 -0.04 3.93 3.99 2pu5A1 PRO 72 HA 0.43 0.08 0.31 -0.51 4.44 4.74 2pu5A1 PRO 72 HB2 0.23 -0.00 -0.09 -0.04 2.28 2.38 2pu5A1 PRO 72 HB3 0.18 0.05 -0.03 -0.04 2.02 2.18 2pu5A1 PRO 72 HG2 0.07 0.03 -0.06 -0.04 2.03 2.03 2pu5A1 PRO 72 HG3 -0.18 0.04 0.02 -0.04 2.03 1.87 2pu5A1 PRO 72 HD2 0.09 0.05 0.09 -0.04 3.68 3.86 2pu5A1 PRO 72 HD3 0.03 0.13 0.17 -0.04 3.65 3.94 2pu5A1 GLY 73 H 0.27 0.67 0.14 -0.55 8.43 8.96 2pu5A1 GLY 73 HA2 -0.11 -0.04 0.30 -0.51 4.01 3.65 2pu5A1 GLY 73 HA3 0.06 0.03 0.44 -0.51 4.01 4.03 2pu5A1 PHE 74 H 0.11 0.43 -0.11 -0.55 8.34 8.21 2pu5A1 PHE 74 HA -0.18 0.09 0.69 -0.75 4.62 4.47 2pu5A1 PHE 74 HB2 0.21 -0.03 -0.04 -0.04 3.15 3.25 2pu5A1 PHE 74 HB3 -0.03 0.15 0.04 -0.04 3.06 3.17 2pu5A1 PHE 74 HD2 0.12 0.07 -0.27 -0.04 7.28 7.16 2pu5A1 PHE 74 HE2 0.24 0.02 -0.18 -0.04 7.38 7.43 2pu5A1 PHE 74 HZ 0.32 -0.01 0.01 -0.04 7.32 7.60 2pu5A1 ASN 75 H 0.20 0.14 0.08 -0.55 8.53 8.40 2pu5A1 ASN 75 HA 0.13 0.06 0.31 -0.75 4.76 4.51 2pu5A1 ASN 75 HB2 0.08 0.22 -0.02 -0.04 2.88 3.12 2pu5A1 ASN 75 HB3 0.15 -0.09 -0.00 -0.04 2.79 2.81 2pu5A1 ASN 75 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 2pu5A1 ASN 75 HD22 0.18 -0.07 0.04 -0.04 7.74 7.85 2pu5A1 LYS 76 H 0.13 -0.02 0.24 -0.55 8.42 8.21 2pu5A1 LYS 76 HA 0.11 0.21 0.66 -0.75 4.32 4.55 2pu5A1 LYS 76 HB2 -0.45 -0.06 0.08 -0.04 1.87 1.39 2pu5A1 LYS 76 HB3 0.05 0.04 0.11 -0.04 1.79 1.95 2pu5A1 LYS 76 HG2 -0.09 0.08 -0.05 -0.04 1.46 1.36 2pu5A1 LYS 76 HG3 -0.11 -0.12 -0.09 -0.04 1.46 1.09 2pu5A1 LYS 76 HD2 -0.23 -0.03 -0.05 -0.04 1.69 1.35 2pu5A1 LYS 76 HD3 -0.82 -0.05 -0.03 -0.04 1.68 0.73 2pu5A1 LYS 76 HE2 -0.35 -0.00 -0.04 -0.04 2.99 2.56 2pu5A1 LYS 76 HE3 -0.24 0.04 -0.03 -0.04 2.99 2.72 2pu5A1 SER 77 H 0.23 0.22 0.10 -0.55 8.46 8.47 2pu5A1 SER 77 HA 0.22 -0.00 0.73 -0.75 4.49 4.68 2pu5A1 SER 77 HB2 0.23 0.15 -0.04 -0.04 3.95 4.24 2pu5A1 SER 77 HB3 0.22 0.00 0.12 -0.04 3.93 4.23 2pu5A1 ASP 78 H -0.18 0.53 0.32 -0.55 8.40 8.52 2pu5A1 ASP 78 HA -0.05 0.08 0.57 -0.75 4.63 4.48 2pu5A1 ASP 78 HB2 -2.05 -0.06 0.14 -0.04 2.71 0.70 2pu5A1 ASP 78 HB3 -0.54 0.12 0.12 -0.04 2.70 2.36 2pu5A1 ALA 79 H 0.09 0.09 0.18 -0.55 8.40 8.21 2pu5A1 ALA 79 HA 0.41 0.07 0.42 -0.75 4.34 4.49 2pu5A1 ALA 79 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 2pu5A1 VAL 80 H 0.24 0.30 0.10 -0.55 8.24 8.33 2pu5A1 VAL 80 HA 0.21 0.05 0.45 -0.75 4.13 4.09 2pu5A1 VAL 80 HB 0.47 0.17 -0.28 -0.04 2.12 2.44 2pu5A1 VAL 80 HG13 0.24 -0.02 -0.31 -0.04 0.97 0.83 2pu5A1 VAL 80 HG23 0.06 -0.01 -0.21 -0.04 0.95 0.75 2pu5A1 VAL 81 H 0.09 0.18 0.07 -0.55 8.24 8.03 2pu5A1 VAL 81 HA 0.06 0.22 0.74 -0.75 4.13 4.39 2pu5A1 VAL 81 HB 0.04 -0.02 0.13 -0.04 2.12 2.24 2pu5A1 VAL 81 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 2pu5A1 VAL 81 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 2pu5A1 MET 82 H 0.02 0.21 0.00 -0.55 8.47 8.16 2pu5A1 MET 82 HA -0.02 0.09 0.70 -0.75 4.52 4.54 2pu5A1 MET 82 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2pu5A1 MET 82 HB3 -0.02 0.09 -0.01 -0.04 2.03 2.05 2pu5A1 MET 82 HG2 -0.01 0.00 -0.11 -0.04 2.63 2.46 2pu5A1 MET 82 HG3 0.05 0.01 -0.22 -0.04 2.56 2.36 2pu5A1 MET 82 HE3 0.14 0.02 -0.15 -0.04 2.10 2.07 2pu5A1 ASP 83 H -0.03 0.14 0.10 -0.55 8.40 8.06 2pu5A1 ASP 83 HA 0.00 0.31 0.97 -0.75 4.63 5.16 2pu5A1 ASP 83 HB2 -0.01 0.03 0.16 -0.04 2.71 2.86 2pu5A1 ASP 83 HB3 -0.01 0.00 0.02 -0.04 2.70 2.67 2pu5A1 GLU 84 H -0.03 0.04 -0.10 -0.55 8.60 7.96 2pu5A1 GLU 84 HA -0.00 0.23 0.72 -0.75 4.29 4.48 2pu5A1 GLU 84 HB2 -0.06 -0.03 -0.05 -0.04 2.09 1.90 2pu5A1 GLU 84 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.95 2pu5A1 GLU 84 HG2 -0.03 0.12 -0.11 -0.04 2.34 2.28 2pu5A1 GLU 84 HG3 -0.05 -0.10 -0.21 -0.04 2.34 1.93 2pu5A1 GLN 85 H -0.01 0.16 0.05 -0.55 8.47 8.12 2pu5A1 GLN 85 HA -0.07 0.16 0.38 -0.75 4.36 4.07 2pu5A1 GLN 85 HB2 -0.22 -0.13 -0.07 -0.04 2.15 1.69 2pu5A1 GLN 85 HB3 0.12 0.14 -0.13 -0.04 2.02 2.11 2pu5A1 GLN 85 HG2 0.01 0.22 0.04 -0.04 2.40 2.63 2pu5A1 GLN 85 HG3 -0.07 -0.11 0.08 -0.04 2.39 2.25 2pu5A1 GLN 85 HE21 -0.02 0.04 -0.08 -0.04 6.97 6.87 2pu5A1 GLN 85 HE22 -0.01 0.08 -0.03 -0.04 7.69 7.69 2pu5A1 ARG 86 H -1.13 0.19 0.16 -0.55 8.46 7.12 2pu5A1 ARG 86 HA -0.22 0.16 0.15 -0.75 4.34 3.67 2pu5A1 ARG 86 HB2 -1.25 -0.07 0.03 -0.04 1.90 0.56 2pu5A1 ARG 86 HB3 -0.24 0.04 -0.02 -0.04 1.80 1.55 2pu5A1 ARG 86 HG2 -0.06 0.09 0.01 -0.04 1.67 1.67 2pu5A1 ARG 86 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 2pu5A1 ARG 86 HD2 0.10 0.05 0.00 -0.04 3.22 3.33 2pu5A1 ARG 86 HD3 0.37 -0.10 -0.01 -0.04 3.22 3.43 2pu5A1 GLY 87 H -0.94 0.06 -0.14 -0.55 8.43 6.86 2pu5A1 GLY 87 HA2 -0.26 0.09 0.25 -0.51 4.01 3.58 2pu5A1 GLY 87 HA3 -0.27 0.12 0.12 -0.51 4.01 3.47 2pu5A1 LEU 88 H -0.19 0.15 -0.44 -0.55 8.37 7.34 2pu5A1 LEU 88 HA -0.02 0.12 0.38 -0.75 4.35 4.08 2pu5A1 LEU 88 HB2 -0.05 0.03 0.00 -0.04 1.64 1.58 2pu5A1 LEU 88 HB3 -0.08 0.08 0.05 -0.04 1.64 1.65 2pu5A1 LEU 88 HG -0.02 0.01 -0.40 -0.04 1.64 1.19 2pu5A1 LEU 88 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 2pu5A1 LEU 88 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2pu5A1 VAL 89 H -0.09 0.50 -0.06 -0.55 8.24 8.03 2pu5A1 VAL 89 HA 0.05 0.06 0.45 -0.75 4.13 3.94 2pu5A1 VAL 89 HB -0.04 0.01 0.03 -0.04 2.12 2.07 2pu5A1 VAL 89 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 2pu5A1 VAL 89 HG23 -0.07 0.06 -0.10 -0.04 0.95 0.80 2pu5A1 ASN 90 H -0.05 0.89 -0.14 -0.55 8.53 8.67 2pu5A1 ASN 90 HA 0.03 0.02 0.38 -0.75 4.76 4.43 2pu5A1 ASN 90 HB2 -0.09 0.11 0.12 -0.04 2.88 2.98 2pu5A1 ASN 90 HB3 -0.06 -0.08 -0.05 -0.04 2.79 2.56 2pu5A1 ASN 90 HD21 -0.06 -0.01 -0.14 -0.04 7.03 6.78 2pu5A1 ASN 90 HD22 -0.13 -0.03 -0.17 -0.04 7.74 7.37 2pu5A1 ALA 91 H 0.05 0.28 -0.58 -0.55 8.40 7.61 2pu5A1 ALA 91 HA 0.20 0.02 0.38 -0.75 4.34 4.19 2pu5A1 ALA 91 HB3 0.20 0.07 0.05 -0.04 1.41 1.70 2pu5A1 ARG 92 H 0.18 0.59 -0.02 -0.55 8.46 8.65 2pu5A1 ARG 92 HA 0.22 0.04 0.53 -0.75 4.34 4.37 2pu5A1 ARG 92 HB2 0.31 0.14 0.08 -0.04 1.90 2.39 2pu5A1 ARG 92 HB3 0.26 -0.06 -0.10 -0.04 1.80 1.85 2pu5A1 ARG 92 HG2 0.20 -0.04 0.00 -0.04 1.67 1.79 2pu5A1 ARG 92 HG3 0.15 0.17 0.06 -0.04 1.67 2.01 2pu5A1 ARG 92 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 2pu5A1 ARG 92 HD3 0.05 0.05 -0.03 -0.04 3.22 3.25 2pu5A1 ALA 93 H 0.10 0.47 -0.32 -0.55 8.40 8.10 2pu5A1 ALA 93 HA -0.30 -0.02 0.54 -0.75 4.34 3.81 2pu5A1 ALA 93 HB3 -0.34 0.04 0.05 -0.04 1.41 1.12 2pu5A1 VAL 94 H 0.02 0.44 -0.20 -0.55 8.24 7.95 2pu5A1 VAL 94 HA -0.10 -0.00 0.29 -0.75 4.13 3.56 2pu5A1 VAL 94 HB 0.08 0.14 0.13 -0.04 2.12 2.44 2pu5A1 VAL 94 HG13 -0.41 -0.01 -0.18 -0.04 0.97 0.33 2pu5A1 VAL 94 HG23 -0.11 0.06 -0.05 -0.04 0.95 0.81 2pu5A1 LYS 95 H 0.06 0.44 -0.28 -0.55 8.42 8.09 2pu5A1 LYS 95 HA 0.02 0.08 0.39 -0.75 4.32 4.05 2pu5A1 LYS 95 HB2 -0.42 0.14 0.14 -0.04 1.87 1.68 2pu5A1 LYS 95 HB3 -0.26 0.04 0.11 -0.04 1.79 1.63 2pu5A1 LYS 95 HG2 -0.47 0.02 0.03 -0.04 1.46 1.00 2pu5A1 LYS 95 HG3 -2.14 0.02 -0.01 -0.04 1.46 -0.71 2pu5A1 LYS 95 HD2 -0.31 -0.03 -0.06 -0.04 1.69 1.25 2pu5A1 LYS 95 HD3 -0.22 -0.05 -0.16 -0.04 1.68 1.21 2pu5A1 LYS 95 HE2 -0.24 0.04 -0.02 -0.04 2.99 2.73 2pu5A1 LYS 95 HE3 -0.35 0.02 -0.02 -0.04 2.99 2.60 2pu5A1 GLY 96 H -0.05 0.62 -0.12 -0.55 8.43 8.34 2pu5A1 GLY 96 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.83 2pu5A1 GLY 96 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.74 2pu5A1 LEU 97 H -0.09 0.61 -0.26 -0.55 8.37 8.09 2pu5A1 LEU 97 HA -0.08 0.03 0.45 -0.75 4.35 3.99 2pu5A1 LEU 97 HB2 -0.12 -0.04 -0.02 -0.04 1.64 1.42 2pu5A1 LEU 97 HB3 -0.14 0.10 0.04 -0.04 1.64 1.60 2pu5A1 LEU 97 HG -0.31 -0.02 -0.12 -0.04 1.64 1.15 2pu5A1 LEU 97 HD13 -0.41 -0.02 -0.16 -0.04 0.93 0.30 2pu5A1 LEU 97 HD23 -0.24 0.02 -0.42 -0.04 0.89 0.21 2pu5A1 MET 98 H -0.08 0.49 -0.21 -0.55 8.47 8.13 2pu5A1 MET 98 HA -0.09 -0.01 0.42 -0.75 4.52 4.08 2pu5A1 MET 98 HB2 -0.03 0.08 0.17 -0.04 2.15 2.32 2pu5A1 MET 98 HB3 -0.03 0.26 -0.03 -0.04 2.03 2.19 2pu5A1 MET 98 HG2 -0.08 -0.07 -0.11 -0.04 2.63 2.33 2pu5A1 MET 98 HG3 -0.11 -0.02 -0.03 -0.04 2.56 2.36 2pu5A1 MET 98 HE3 0.04 0.02 -0.27 -0.04 2.10 1.85 2pu5A1 ASP 99 H -0.05 0.62 -0.11 -0.55 8.40 8.31 2pu5A1 ASP 99 HA -0.03 0.04 0.39 -0.75 4.63 4.29 2pu5A1 ASP 99 HB2 -0.03 0.09 0.18 -0.04 2.71 2.91 2pu5A1 ASP 99 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.59 2pu5A1 ALA 100 H -0.03 0.50 -0.07 -0.55 8.40 8.26 2pu5A1 ALA 100 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 2pu5A1 ALA 100 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2pu5A1 LEU 101 H -0.05 0.30 -0.59 -0.55 8.37 7.49 2pu5A1 LEU 101 HA -0.01 0.14 0.77 -0.75 4.35 4.50 2pu5A1 LEU 101 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 2pu5A1 LEU 101 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 2pu5A1 LEU 101 HG -0.11 0.11 -0.08 -0.04 1.64 1.52 2pu5A1 LEU 101 HD13 -0.36 -0.04 -0.14 -0.04 0.93 0.36 2pu5A1 LEU 101 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 2pu5A1 ASP 102 H -0.02 0.42 -0.24 -0.55 8.40 8.01 2pu5A1 ASP 102 HA -0.01 0.02 0.29 -0.75 4.63 4.17 2pu5A1 ASP 102 HB2 -0.01 0.23 -0.05 -0.04 2.71 2.84 2pu5A1 ASP 102 HB3 -0.01 -0.10 0.20 -0.04 2.70 2.75 2pu5A1 ILE 103 H -0.03 0.73 0.00 -0.55 8.25 8.40 2pu5A1 ILE 103 HA -0.02 0.12 0.80 -0.75 4.18 4.32 2pu5A1 ILE 103 HB -0.05 -0.06 0.07 -0.04 1.89 1.80 2pu5A1 ILE 103 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 2pu5A1 ILE 103 HG13 -0.05 0.09 -0.34 -0.04 1.21 0.87 2pu5A1 ILE 103 HG23 -0.05 -0.04 -0.23 -0.04 0.93 0.58 2pu5A1 ILE 103 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 2pu5A1 ASP 104 H -0.02 0.14 0.15 -0.55 8.40 8.13 2pu5A1 ASP 104 HA -0.01 0.11 0.24 -0.75 4.63 4.22 2pu5A1 ASP 104 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 2pu5A1 ASP 104 HB3 -0.00 0.03 -0.04 -0.04 2.70 2.65 2pu5A1 ARG 105 H -0.03 0.17 0.05 -0.55 8.46 8.10 2pu5A1 ARG 105 HA 0.03 0.00 0.68 -0.75 4.34 4.30 2pu5A1 ARG 105 HB2 -0.01 0.00 -0.31 -0.04 1.90 1.54 2pu5A1 ARG 105 HB3 -0.05 0.00 -0.10 -0.04 1.80 1.60 2pu5A1 ARG 105 HG2 -0.01 -0.12 -0.66 -0.04 1.67 0.84 2pu5A1 ARG 105 HG3 0.03 0.13 -0.40 -0.04 1.67 1.40 2pu5A1 ARG 105 HD2 -0.02 -0.13 -0.13 -0.04 3.22 2.90 2pu5A1 ARG 105 HD3 0.01 0.09 -0.16 -0.04 3.22 3.11 2pu5A1 ALA 106 H -0.02 0.65 0.25 -0.55 8.40 8.74 2pu5A1 ALA 106 HA -0.16 0.16 0.75 -0.75 4.34 4.34 2pu5A1 ALA 106 HB3 -0.13 0.01 -0.11 -0.04 1.41 1.13 2pu5A1 HIS 107 H -0.26 0.66 0.35 -0.55 8.41 8.61 2pu5A1 HIS 107 HA 0.01 0.14 0.89 -0.75 4.63 4.92 2pu5A1 HIS 107 HB2 -0.05 -0.06 0.08 -0.04 3.26 3.20 2pu5A1 HIS 107 HB3 0.01 0.04 0.02 -0.04 3.20 3.23 2pu5A1 HIS 107 HD2 -0.02 0.03 -0.19 -0.04 6.97 6.75 2pu5A1 HIS 107 HE1 -0.01 0.09 0.02 -0.04 7.75 7.81 2pu5A1 LEU 108 H 0.09 0.61 0.33 -0.55 8.37 8.85 2pu5A1 LEU 108 HA -0.10 0.27 0.95 -0.75 4.35 4.71 2pu5A1 LEU 108 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.72 2pu5A1 LEU 108 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.43 2pu5A1 LEU 108 HG -0.16 0.08 -0.14 -0.04 1.64 1.37 2pu5A1 LEU 108 HD13 -0.44 -0.00 -0.06 -0.04 0.93 0.38 2pu5A1 LEU 108 HD23 -0.40 0.02 -0.22 -0.04 0.89 0.25 2pu5A1 VAL 109 H -0.14 0.71 0.30 -0.55 8.24 8.56 2pu5A1 VAL 109 HA 0.01 0.26 0.76 -0.75 4.13 4.40 2pu5A1 VAL 109 HB -0.29 -0.10 0.09 -0.04 2.12 1.78 2pu5A1 VAL 109 HG13 0.13 -0.03 -0.22 -0.04 0.97 0.81 2pu5A1 VAL 109 HG23 -0.10 0.02 -0.19 -0.04 0.95 0.63 2pu5A1 GLY 110 H 0.02 0.55 0.14 -0.55 8.43 8.59 2pu5A1 GLY 110 HA2 0.00 0.18 0.83 -0.51 4.01 4.52 2pu5A1 GLY 110 HA3 0.01 0.16 -0.17 -0.51 4.01 3.50 2pu5A1 ASN 111 H 0.07 0.69 0.11 -0.55 8.53 8.86 2pu5A1 ASN 111 HA -0.03 0.43 0.91 -0.75 4.76 5.31 2pu5A1 ASN 111 HB2 -0.09 0.03 -0.02 -0.04 2.88 2.76 2pu5A1 ASN 111 HB3 -0.00 0.03 0.15 -0.04 2.79 2.93 2pu5A1 ASN 111 HD21 0.11 -0.02 -0.02 -0.04 7.03 7.07 2pu5A1 ASN 111 HD22 -0.24 -0.01 0.03 -0.04 7.74 7.48 2pu5A1 SER 112 H 0.05 0.58 -0.09 -0.55 8.46 8.45 2pu5A1 SER 112 HA 0.18 0.17 0.50 -0.75 4.49 4.60 2pu5A1 SER 112 HB2 0.36 0.16 0.06 -0.04 3.95 4.49 2pu5A1 SER 112 HB3 0.28 -0.03 -0.43 -0.04 3.93 3.71 2pu5A1 MET 113 H 0.27 0.07 0.24 -0.55 8.47 8.50 2pu5A1 MET 113 HA 0.35 -0.00 0.54 -0.75 4.52 4.66 2pu5A1 MET 113 HB2 0.45 -0.04 0.11 -0.04 2.15 2.62 2pu5A1 MET 113 HB3 0.10 0.08 0.02 -0.04 2.03 2.18 2pu5A1 MET 113 HG2 -0.07 0.05 -0.29 -0.04 2.63 2.28 2pu5A1 MET 113 HG3 -0.02 -0.09 -0.03 -0.04 2.56 2.38 2pu5A1 MET 113 HE3 -0.64 0.07 -0.18 -0.04 2.10 1.31 2pu5A1 GLY 114 H 0.01 0.50 -0.18 -0.55 8.43 8.22 2pu5A1 GLY 114 HA2 -0.08 0.09 0.40 -0.51 4.01 3.91 2pu5A1 GLY 114 HA3 -0.05 0.13 -0.00 -0.51 4.01 3.57 2pu5A1 GLY 115 H 0.06 0.11 -1.16 -0.55 8.43 6.89 2pu5A1 GLY 115 HA2 0.04 0.13 0.53 -0.51 4.01 4.20 2pu5A1 GLY 115 HA3 0.06 0.00 0.12 -0.51 4.01 3.68 2pu5A1 ALA 116 H 0.13 0.57 -0.07 -0.55 8.40 8.47 2pu5A1 ALA 116 HA 0.12 0.15 0.34 -0.75 4.34 4.19 2pu5A1 ALA 116 HB3 0.16 -0.01 -0.07 -0.04 1.41 1.44 2pu5A1 THR 117 H 0.00 0.25 -0.55 -0.55 8.28 7.43 2pu5A1 THR 117 HA -0.03 0.13 0.33 -0.75 4.39 4.07 2pu5A1 THR 117 HB -0.06 -0.00 0.09 -0.04 4.32 4.31 2pu5A1 THR 117 HG23 -0.02 -0.01 -0.38 -0.04 1.22 0.77 2pu5A1 ALA 118 H 0.02 0.55 -0.24 -0.55 8.40 8.17 2pu5A1 ALA 118 HA 0.04 0.03 0.40 -0.75 4.34 4.06 2pu5A1 ALA 118 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 2pu5A1 LEU 119 H 0.08 0.63 -0.21 -0.55 8.37 8.32 2pu5A1 LEU 119 HA 0.09 0.03 0.52 -0.75 4.35 4.24 2pu5A1 LEU 119 HB2 0.08 0.11 0.12 -0.04 1.64 1.91 2pu5A1 LEU 119 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.59 2pu5A1 LEU 119 HG 0.09 0.02 -0.03 -0.04 1.64 1.68 2pu5A1 LEU 119 HD13 0.11 -0.03 -0.14 -0.04 0.93 0.83 2pu5A1 LEU 119 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2pu5A1 ASN 120 H 0.06 0.55 -0.12 -0.55 8.53 8.47 2pu5A1 ASN 120 HA 0.01 0.03 0.43 -0.75 4.76 4.47 2pu5A1 ASN 120 HB2 0.04 0.23 -0.01 -0.04 2.88 3.10 2pu5A1 ASN 120 HB3 0.00 -0.06 -0.10 -0.04 2.79 2.59 2pu5A1 ASN 120 HD21 0.00 -0.08 -0.06 -0.04 7.03 6.86 2pu5A1 ASN 120 HD22 0.02 0.72 0.12 -0.04 7.74 8.55 2pu5A1 PHE 121 H 0.24 0.51 -0.29 -0.55 8.34 8.25 2pu5A1 PHE 121 HA 0.19 -0.01 0.45 -0.75 4.62 4.50 2pu5A1 PHE 121 HB2 0.08 0.01 0.09 -0.04 3.15 3.30 2pu5A1 PHE 121 HB3 0.07 0.11 0.10 -0.04 3.06 3.29 2pu5A1 PHE 121 HD2 0.10 0.03 -0.24 -0.04 7.28 7.13 2pu5A1 PHE 121 HE2 -0.07 -0.00 -0.36 -0.04 7.38 6.91 2pu5A1 PHE 121 HZ -0.06 0.08 -0.14 -0.04 7.32 7.16 2pu5A1 ALA 122 H 0.25 0.52 -0.12 -0.55 8.40 8.50 2pu5A1 ALA 122 HA 0.14 0.06 0.39 -0.75 4.34 4.18 2pu5A1 ALA 122 HB3 0.13 -0.00 0.04 -0.04 1.41 1.54 2pu5A1 LEU 123 H 0.02 0.54 -0.24 -0.55 8.37 8.14 2pu5A1 LEU 123 HA -0.03 0.05 0.47 -0.75 4.35 4.08 2pu5A1 LEU 123 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 2pu5A1 LEU 123 HB3 -0.06 -0.06 -0.03 -0.04 1.64 1.45 2pu5A1 LEU 123 HG 0.02 0.10 -0.03 -0.04 1.64 1.69 2pu5A1 LEU 123 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.73 2pu5A1 LEU 123 HD23 0.00 0.03 -0.04 -0.04 0.89 0.83 2pu5A1 GLU 124 H -0.25 0.56 -0.11 -0.55 8.60 8.25 2pu5A1 GLU 124 HA -0.36 0.04 0.33 -0.75 4.29 3.56 2pu5A1 GLU 124 HB2 -1.17 0.02 0.04 -0.04 2.09 0.94 2pu5A1 GLU 124 HB3 -1.16 -0.08 0.00 -0.04 1.99 0.72 2pu5A1 GLU 124 HG2 -0.23 0.20 0.05 -0.04 2.34 2.31 2pu5A1 GLU 124 HG3 -0.29 -0.10 -0.03 -0.04 2.34 1.87 2pu5A1 TYR 125 H -0.38 0.61 -0.17 -0.55 8.29 7.80 2pu5A1 TYR 125 HA -0.18 0.17 0.93 -0.75 4.56 4.72 2pu5A1 TYR 125 HB2 -1.08 0.06 0.15 -0.04 3.06 2.15 2pu5A1 TYR 125 HB3 -0.35 -0.06 0.12 -0.04 2.98 2.65 2pu5A1 TYR 125 HD2 -0.61 0.04 -0.02 -0.04 7.15 6.52 2pu5A1 TYR 125 HE2 -0.06 -0.04 -0.18 -0.04 6.85 6.53 2pu5A1 PRO 126 HA 0.03 0.07 0.35 -0.51 4.44 4.38 2pu5A1 PRO 126 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 2pu5A1 PRO 126 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 2pu5A1 PRO 126 HG2 -0.02 -0.07 0.02 -0.04 2.03 1.93 2pu5A1 PRO 126 HG3 -0.03 0.08 0.03 -0.04 2.03 2.06 2pu5A1 PRO 126 HD2 -0.09 0.17 -0.15 -0.04 3.68 3.57 2pu5A1 PRO 126 HD3 -0.11 0.37 -0.41 -0.04 3.65 3.45 2pu5A1 ASP 127 H 0.01 0.06 -0.44 -0.55 8.40 7.48 2pu5A1 ASP 127 HA 0.03 0.21 0.71 -0.75 4.63 4.83 2pu5A1 ASP 127 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 2pu5A1 ASP 127 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 2pu5A1 ARG 128 H 0.04 0.71 -0.10 -0.55 8.46 8.56 2pu5A1 ARG 128 HA 0.07 0.31 0.81 -0.75 4.34 4.77 2pu5A1 ARG 128 HB2 0.01 0.05 0.05 -0.04 1.90 1.96 2pu5A1 ARG 128 HB3 0.18 -0.03 0.10 -0.04 1.80 2.01 2pu5A1 ARG 128 HG2 0.01 -0.13 -0.08 -0.04 1.67 1.42 2pu5A1 ARG 128 HG3 -0.10 -0.07 -0.00 -0.04 1.67 1.45 2pu5A1 ARG 128 HD2 0.02 0.20 -0.11 -0.04 3.22 3.29 2pu5A1 ARG 128 HD3 -0.00 -0.12 -0.06 -0.04 3.22 3.00 2pu5A1 ILE 129 H 0.14 0.25 -0.21 -0.55 8.25 7.88 2pu5A1 ILE 129 HA 0.20 0.25 1.15 -0.75 4.18 5.03 2pu5A1 ILE 129 HB 0.51 -0.05 -0.14 -0.04 1.89 2.17 2pu5A1 ILE 129 HG12 0.15 0.09 -0.36 -0.04 1.49 1.34 2pu5A1 ILE 129 HG13 0.12 0.06 0.06 -0.04 1.21 1.41 2pu5A1 ILE 129 HG23 0.15 0.01 -0.02 -0.04 0.93 1.04 2pu5A1 ILE 129 HD13 0.20 -0.05 -0.14 -0.04 0.88 0.85 2pu5A1 GLY 130 H 0.03 0.47 -0.00 -0.55 8.43 8.38 2pu5A1 GLY 130 HA2 0.06 0.20 0.79 -0.51 4.01 4.54 2pu5A1 GLY 130 HA3 -0.02 -0.09 0.30 -0.51 4.01 3.68 2pu5A1 LYS 131 H 0.94 0.05 0.14 -0.55 8.42 9.00 2pu5A1 LYS 131 HA 0.19 0.31 1.09 -0.75 4.32 5.15 2pu5A1 LYS 131 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.76 2pu5A1 LYS 131 HB3 0.26 0.09 0.06 -0.04 1.79 2.16 2pu5A1 LYS 131 HG2 0.01 0.04 -0.06 -0.04 1.46 1.40 2pu5A1 LYS 131 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 2pu5A1 LYS 131 HD2 -0.63 -0.02 -0.06 -0.04 1.69 0.94 2pu5A1 LYS 131 HD3 -0.90 -0.04 -0.10 -0.04 1.68 0.60 2pu5A1 LYS 131 HE2 -0.26 -0.08 -0.05 -0.04 2.99 2.56 2pu5A1 LYS 131 HE3 -0.18 -0.04 -0.04 -0.04 2.99 2.70 2pu5A1 LEU 132 H 0.27 0.69 0.25 -0.55 8.37 9.03 2pu5A1 LEU 132 HA 0.13 0.10 0.95 -0.75 4.35 4.77 2pu5A1 LEU 132 HB2 0.14 0.04 -0.15 -0.04 1.64 1.63 2pu5A1 LEU 132 HB3 0.15 0.05 -0.02 -0.04 1.64 1.78 2pu5A1 LEU 132 HG 0.09 -0.09 -0.35 -0.04 1.64 1.26 2pu5A1 LEU 132 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 2pu5A1 LEU 132 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.81 2pu5A1 ILE 133 H 0.09 0.71 0.35 -0.55 8.25 8.84 2pu5A1 ILE 133 HA -0.00 0.22 1.12 -0.75 4.18 4.76 2pu5A1 ILE 133 HB 0.06 -0.00 0.25 -0.04 1.89 2.15 2pu5A1 ILE 133 HG12 0.20 -0.03 -0.05 -0.04 1.49 1.56 2pu5A1 ILE 133 HG13 0.19 0.07 -0.30 -0.04 1.21 1.12 2pu5A1 ILE 133 HG23 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2pu5A1 ILE 133 HD13 0.16 0.03 -0.21 -0.04 0.88 0.82 2pu5A1 LEU 134 H -0.06 0.82 0.45 -0.55 8.37 9.03 2pu5A1 LEU 134 HA 0.02 0.14 1.03 -0.75 4.35 4.78 2pu5A1 LEU 134 HB2 0.06 -0.03 0.14 -0.04 1.64 1.78 2pu5A1 LEU 134 HB3 0.06 -0.07 0.05 -0.04 1.64 1.64 2pu5A1 LEU 134 HG 0.07 0.03 -0.38 -0.04 1.64 1.31 2pu5A1 LEU 134 HD13 0.12 0.01 -0.12 -0.04 0.93 0.89 2pu5A1 LEU 134 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2pu5A1 MET 135 H -0.04 0.55 0.21 -0.55 8.47 8.65 2pu5A1 MET 135 HA -0.11 0.28 0.96 -0.75 4.52 4.89 2pu5A1 MET 135 HB2 0.11 0.07 -0.30 -0.04 2.15 2.00 2pu5A1 MET 135 HB3 -0.08 -0.05 0.02 -0.04 2.03 1.88 2pu5A1 MET 135 HG2 0.03 0.06 -0.04 -0.04 2.63 2.63 2pu5A1 MET 135 HG3 -0.33 -0.11 -0.06 -0.04 2.56 2.02 2pu5A1 MET 135 HE3 -0.49 -0.05 0.02 -0.04 2.10 1.53 2pu5A1 GLY 136 H -0.74 0.59 0.29 -0.55 8.43 8.02 2pu5A1 GLY 136 HA2 -2.75 0.10 0.34 -0.51 4.01 1.20 2pu5A1 GLY 136 HA3 -1.03 -0.08 0.51 -0.51 4.01 2.90 2pu5A1 PRO 137 HA 0.08 -0.11 0.52 -0.51 4.44 4.42 2pu5A1 PRO 137 HB2 0.16 0.28 -0.22 -0.04 2.28 2.46 2pu5A1 PRO 137 HB3 0.09 -0.06 -0.04 -0.04 2.02 1.97 2pu5A1 PRO 137 HG2 0.34 0.06 -0.08 -0.04 2.03 2.30 2pu5A1 PRO 137 HG3 0.18 0.11 -0.07 -0.04 2.03 2.21 2pu5A1 PRO 137 HD2 -0.41 0.08 0.06 -0.04 3.68 3.37 2pu5A1 PRO 137 HD3 -0.10 0.03 -0.18 -0.04 3.65 3.35 2pu5A1 GLY 138 H 0.20 0.23 0.08 -0.55 8.43 8.40 2pu5A1 GLY 138 HA2 0.23 0.18 0.65 -0.51 4.01 4.56 2pu5A1 GLY 138 HA3 0.22 -0.06 0.30 -0.51 4.01 3.97 2pu5A1 GLY 139 H 0.28 0.08 0.08 -0.55 8.43 8.31 2pu5A1 GLY 139 HA2 0.33 0.00 0.08 -0.51 4.01 3.91 2pu5A1 GLY 139 HA3 0.28 0.21 0.61 -0.51 4.01 4.60 2pu5A1 LEU 140 H 0.13 -0.02 -0.03 -0.55 8.37 7.89 2pu5A1 LEU 140 HA -0.02 0.12 0.85 -0.75 4.35 4.55 2pu5A1 LEU 140 HB2 -0.01 -0.02 -0.20 -0.04 1.64 1.36 2pu5A1 LEU 140 HB3 -0.40 0.03 0.02 -0.04 1.64 1.24 2pu5A1 LEU 140 HG 0.12 0.08 -0.80 -0.04 1.64 0.99 2pu5A1 LEU 140 HD13 0.24 0.03 -0.23 -0.04 0.93 0.93 2pu5A1 LEU 140 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 2pu5A1 GLY 141 H 0.08 -0.14 0.06 -0.55 8.43 7.89 2pu5A1 GLY 141 HA2 0.05 -0.02 0.27 -0.51 4.01 3.80 2pu5A1 GLY 141 HA3 0.02 0.19 0.24 -0.51 4.01 3.96 2pu5A1 PRO 142 HA 0.07 0.01 0.57 -0.51 4.44 4.58 2pu5A1 PRO 142 HB2 0.01 0.11 -0.10 -0.04 2.28 2.26 2pu5A1 PRO 142 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2pu5A1 PRO 142 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 2pu5A1 PRO 142 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2pu5A1 PRO 142 HD2 0.03 0.16 0.18 -0.04 3.68 4.02 2pu5A1 PRO 142 HD3 0.03 0.05 0.18 -0.04 3.65 3.86 2pu5A1 SER 143 H -0.00 0.18 0.18 -0.55 8.46 8.27 2pu5A1 SER 143 HA -0.02 0.15 0.71 -0.75 4.49 4.57 2pu5A1 SER 143 HB2 -0.23 0.05 0.10 -0.04 3.95 3.83 2pu5A1 SER 143 HB3 -0.06 0.34 0.16 -0.04 3.93 4.33 2pu5A1 MET 144 H -0.08 0.11 0.10 -0.55 8.47 8.06 2pu5A1 MET 144 HA -0.27 0.22 0.54 -0.75 4.52 4.26 2pu5A1 MET 144 HB2 -0.58 -0.06 0.03 -0.04 2.15 1.50 2pu5A1 MET 144 HB3 -0.66 0.06 0.13 -0.04 2.03 1.52 2pu5A1 MET 144 HG2 -0.06 -0.04 -0.02 -0.04 2.63 2.46 2pu5A1 MET 144 HG3 -0.11 0.04 -0.01 -0.04 2.56 2.44 2pu5A1 MET 144 HE3 -0.04 0.00 -0.36 -0.04 2.10 1.66 2pu5A1 PHE 145 H -0.05 -0.24 -0.30 -0.55 8.34 7.19 2pu5A1 PHE 145 HA -0.02 0.26 0.80 -0.75 4.62 4.91 2pu5A1 PHE 145 HB2 -0.04 -0.14 -0.01 -0.04 3.15 2.92 2pu5A1 PHE 145 HB3 -0.02 0.05 -0.01 -0.04 3.06 3.04 2pu5A1 PHE 145 HD2 -0.03 -0.07 -0.03 -0.04 7.28 7.11 2pu5A1 PHE 145 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2pu5A1 PHE 145 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 2pu5A1 ALA 146 H 0.04 -0.18 0.01 -0.55 8.40 7.72 2pu5A1 ALA 146 HA 0.05 0.26 0.57 -0.75 4.34 4.46 2pu5A1 ALA 146 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2pu5A1 PRO 147 HA -0.01 0.07 0.55 -0.51 4.44 4.55 2pu5A1 PRO 147 HB2 0.00 0.02 -0.10 -0.04 2.28 2.17 2pu5A1 PRO 147 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2pu5A1 PRO 147 HG2 0.02 -0.00 0.08 -0.04 2.03 2.08 2pu5A1 PRO 147 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2pu5A1 PRO 147 HD2 0.03 -0.01 0.24 -0.04 3.68 3.90 2pu5A1 PRO 147 HD3 0.04 0.40 0.30 -0.04 3.65 4.34 2pu5A1 MET 148 H -0.02 0.22 0.17 -0.55 8.47 8.29 2pu5A1 MET 148 HA -0.02 0.01 0.47 -0.75 4.52 4.23 2pu5A1 MET 148 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 2pu5A1 MET 148 HB3 -0.03 -0.04 0.07 -0.04 2.03 1.98 2pu5A1 MET 148 HG2 -0.03 -0.11 -0.06 -0.04 2.63 2.39 2pu5A1 MET 148 HG3 -0.02 0.22 -0.43 -0.04 2.56 2.29 2pu5A1 MET 148 HE3 -0.04 0.01 0.00 -0.04 2.10 2.03 2pu5A1 PRO 149 HA -0.03 -0.05 0.41 -0.51 4.44 4.26 2pu5A1 PRO 149 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 2pu5A1 PRO 149 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2pu5A1 PRO 149 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2pu5A1 PRO 149 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 2pu5A1 PRO 149 HD2 -0.03 0.17 0.48 -0.04 3.68 4.26 2pu5A1 PRO 149 HD3 -0.06 0.06 0.08 -0.04 3.65 3.70 2pu5A1 MET 150 H -0.04 0.06 0.17 -0.55 8.47 8.11 2pu5A1 MET 150 HA 0.01 0.26 0.60 -0.75 4.52 4.63 2pu5A1 MET 150 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 2pu5A1 MET 150 HB3 0.03 0.11 0.02 -0.04 2.03 2.15 2pu5A1 MET 150 HG2 0.01 0.15 -0.01 -0.04 2.63 2.73 2pu5A1 MET 150 HG3 -0.03 -0.02 -0.01 -0.04 2.56 2.46 2pu5A1 MET 150 HE3 0.07 0.04 -0.13 -0.04 2.10 2.04 2pu5A1 GLU 151 H 0.04 0.20 0.20 -0.55 8.60 8.50 2pu5A1 GLU 151 HA 0.04 0.08 0.48 -0.75 4.29 4.13 2pu5A1 GLU 151 HB2 0.06 0.05 0.28 -0.04 2.09 2.43 2pu5A1 GLU 151 HB3 0.06 0.02 -0.04 -0.04 1.99 1.99 2pu5A1 GLU 151 HG2 0.02 -0.01 0.09 -0.04 2.34 2.40 2pu5A1 GLU 151 HG3 0.03 0.03 0.12 -0.04 2.34 2.48 2pu5A1 GLY 152 H 0.14 0.66 0.06 -0.55 8.43 8.74 2pu5A1 GLY 152 HA2 0.22 0.07 0.35 -0.51 4.01 4.14 2pu5A1 GLY 152 HA3 0.55 -0.02 0.23 -0.51 4.01 4.27 2pu5A1 ILE 153 H 0.03 0.14 -0.31 -0.55 8.25 7.56 2pu5A1 ILE 153 HA 0.10 -0.01 0.36 -0.75 4.18 3.88 2pu5A1 ILE 153 HB -0.02 0.15 0.13 -0.04 1.89 2.11 2pu5A1 ILE 153 HG12 -0.60 -0.02 0.13 -0.04 1.49 0.97 2pu5A1 ILE 153 HG13 -0.30 -0.01 0.14 -0.04 1.21 1.00 2pu5A1 ILE 153 HG23 0.20 -0.00 -0.02 -0.04 0.93 1.07 2pu5A1 ILE 153 HD13 -0.54 -0.01 0.02 -0.04 0.88 0.31 2pu5A1 LYS 154 H 0.09 0.00 -0.10 -0.55 8.42 7.86 2pu5A1 LYS 154 HA 0.29 1.51 5.35 -0.75 4.32 10.72 2pu5A1 LYS 154 HB2 0.07 0.05 -0.03 -0.04 1.87 1.93 2pu5A1 LYS 154 HB3 0.07 0.00 0.22 -0.04 1.79 2.05 2pu5A1 LYS 154 HG2 0.06 0.01 0.06 -0.04 1.46 1.54 2pu5A1 LYS 154 HG3 0.06 -0.03 0.09 -0.04 1.46 1.55 2pu5A1 LYS 154 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2pu5A1 LYS 154 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 2pu5A1 LYS 154 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2pu5A1 LYS 154 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2pu5A1 LEU 155 H 0.08 0.51 -0.09 -0.55 8.37 8.33 2pu5A1 LEU 155 HA 0.03 0.02 0.44 -0.75 4.35 4.08 2pu5A1 LEU 155 HB2 -0.01 0.12 0.22 -0.04 1.64 1.93 2pu5A1 LEU 155 HB3 -0.09 -0.04 0.09 -0.04 1.64 1.56 2pu5A1 LEU 155 HG -0.00 0.03 0.05 -0.04 1.64 1.67 2pu5A1 LEU 155 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.68 2pu5A1 LEU 155 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 2pu5A1 LEU 156 H 0.16 0.68 -0.02 -0.55 8.37 8.65 2pu5A1 LEU 156 HA 0.03 -0.03 0.37 -0.75 4.35 3.97 2pu5A1 LEU 156 HB2 0.39 -0.05 0.09 -0.04 1.64 2.03 2pu5A1 LEU 156 HB3 0.16 0.14 0.18 -0.04 1.64 2.08 2pu5A1 LEU 156 HG 0.05 -0.01 0.04 -0.04 1.64 1.67 2pu5A1 LEU 156 HD13 0.36 -0.02 -0.17 -0.04 0.93 1.06 2pu5A1 LEU 156 HD23 -0.42 0.02 -0.16 -0.04 0.89 0.29 2pu5A1 PHE 157 H 0.29 0.51 -0.17 -0.55 8.34 8.42 2pu5A1 PHE 157 HA 0.27 0.04 0.51 -0.75 4.62 4.68 2pu5A1 PHE 157 HB2 0.08 0.11 0.19 -0.04 3.15 3.49 2pu5A1 PHE 157 HB3 0.10 -0.00 0.03 -0.04 3.06 3.14 2pu5A1 PHE 157 HD2 0.10 0.10 0.02 -0.04 7.28 7.46 2pu5A1 PHE 157 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.35 2pu5A1 PHE 157 HZ -0.00 -0.05 0.01 -0.04 7.32 7.24 2pu5A1 LYS 158 H 0.19 0.72 0.06 -0.55 8.42 8.83 2pu5A1 LYS 158 HA 0.12 0.00 0.47 -0.75 4.32 4.16 2pu5A1 LYS 158 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 2pu5A1 LYS 158 HB3 0.06 0.05 0.24 -0.04 1.79 2.10 2pu5A1 LYS 158 HG2 0.02 0.01 -0.24 -0.04 1.46 1.21 2pu5A1 LYS 158 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 2pu5A1 LYS 158 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2pu5A1 LYS 158 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2pu5A1 LYS 158 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 2pu5A1 LYS 158 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 2pu5A1 LEU 159 H 0.05 0.67 -0.26 -0.55 8.37 8.28 2pu5A1 LEU 159 HA 0.02 0.05 0.23 -0.75 4.35 3.89 2pu5A1 LEU 159 HB2 -0.06 -0.05 -0.03 -0.04 1.64 1.46 2pu5A1 LEU 159 HB3 -0.10 0.09 0.11 -0.04 1.64 1.70 2pu5A1 LEU 159 HG -0.08 0.06 -0.15 -0.04 1.64 1.43 2pu5A1 LEU 159 HD13 0.03 -0.01 0.02 -0.04 0.93 0.94 2pu5A1 LEU 159 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.70 2pu5A1 TYR 160 H 0.12 0.46 -0.05 -0.55 8.29 8.26 2pu5A1 TYR 160 HA 0.02 -0.05 0.47 -0.75 4.56 4.24 2pu5A1 TYR 160 HB2 0.04 0.04 0.25 -0.04 3.06 3.36 2pu5A1 TYR 160 HB3 0.12 0.01 -0.01 -0.04 2.98 3.06 2pu5A1 TYR 160 HD2 -0.18 0.00 0.11 -0.04 7.15 7.04 2pu5A1 TYR 160 HE2 -0.49 0.02 0.04 -0.04 6.85 6.38 2pu5A1 ALA 161 H 0.22 0.52 -0.14 -0.55 8.40 8.45 2pu5A1 ALA 161 HA 0.16 0.06 0.67 -0.75 4.34 4.47 2pu5A1 ALA 161 HB3 0.14 -0.03 0.07 -0.04 1.41 1.54 2pu5A1 GLU 162 H 0.10 0.71 -0.09 -0.55 8.60 8.77 2pu5A1 GLU 162 HA 0.08 0.21 0.94 -0.75 4.29 4.77 2pu5A1 GLU 162 HB2 0.06 -0.05 0.08 -0.04 2.09 2.13 2pu5A1 GLU 162 HB3 0.06 -0.03 -0.04 -0.04 1.99 1.94 2pu5A1 GLU 162 HG2 0.05 0.36 0.13 -0.04 2.34 2.85 2pu5A1 GLU 162 HG3 0.04 -0.16 0.09 -0.04 2.34 2.27 2pu5A1 PRO 163 HA 0.13 0.00 0.58 -0.51 4.44 4.64 2pu5A1 PRO 163 HB2 0.26 -0.09 -0.01 -0.04 2.28 2.40 2pu5A1 PRO 163 HB3 0.10 0.08 0.11 -0.04 2.02 2.27 2pu5A1 PRO 163 HG2 0.12 -0.06 0.09 -0.04 2.03 2.13 2pu5A1 PRO 163 HG3 0.07 0.04 0.06 -0.04 2.03 2.15 2pu5A1 PRO 163 HD2 0.09 0.12 0.02 -0.04 3.68 3.87 2pu5A1 PRO 163 HD3 0.10 0.31 -0.29 -0.04 3.65 3.73 2pu5A1 SER 164 H 0.10 0.21 0.30 -0.55 8.46 8.53 2pu5A1 SER 164 HA 0.06 0.18 0.52 -0.75 4.49 4.49 2pu5A1 SER 164 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 2pu5A1 SER 164 HB3 0.02 0.28 -0.14 -0.04 3.93 4.05 2pu5A1 TYR 165 H -0.57 0.24 0.14 -0.55 8.29 7.55 2pu5A1 TYR 165 HA -1.09 0.13 0.65 -0.75 4.56 3.50 2pu5A1 TYR 165 HB2 -1.86 0.08 0.11 -0.04 3.06 1.34 2pu5A1 TYR 165 HB3 -0.65 0.02 0.15 -0.04 2.98 2.46 2pu5A1 TYR 165 HD2 -0.75 0.02 -0.06 -0.04 7.15 6.31 2pu5A1 TYR 165 HE2 -0.13 0.00 -0.08 -0.04 6.85 6.60 2pu5A1 GLU 166 H -0.20 0.13 -0.10 -0.55 8.60 7.88 2pu5A1 GLU 166 HA -0.25 0.10 0.29 -0.75 4.29 3.67 2pu5A1 GLU 166 HB2 -0.07 0.04 0.07 -0.04 2.09 2.09 2pu5A1 GLU 166 HB3 -0.09 0.02 0.07 -0.04 1.99 1.95 2pu5A1 GLU 166 HG2 -0.06 0.06 -0.02 -0.04 2.34 2.27 2pu5A1 GLU 166 HG3 -0.09 0.02 -0.18 -0.04 2.34 2.04 2pu5A1 THR 167 H -0.15 0.10 -0.16 -0.55 8.28 7.52 2pu5A1 THR 167 HA -0.12 0.06 0.38 -0.75 4.39 3.95 2pu5A1 THR 167 HB -0.07 0.07 0.08 -0.04 4.32 4.36 2pu5A1 THR 167 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 2pu5A1 LEU 168 H -0.24 0.30 -0.39 -0.55 8.37 7.49 2pu5A1 LEU 168 HA -0.18 0.04 0.47 -0.75 4.35 3.92 2pu5A1 LEU 168 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 2pu5A1 LEU 168 HB3 -0.36 0.11 0.21 -0.04 1.64 1.56 2pu5A1 LEU 168 HG -0.24 -0.03 -0.41 -0.04 1.64 0.92 2pu5A1 LEU 168 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2pu5A1 LEU 168 HD23 0.01 0.02 -0.03 -0.04 0.89 0.86 2pu5A1 LYS 169 H -0.49 0.62 0.03 -0.55 8.42 8.02 2pu5A1 LYS 169 HA -0.28 -0.03 0.49 -0.75 4.32 3.74 2pu5A1 LYS 169 HB2 -0.50 0.05 0.14 -0.04 1.87 1.52 2pu5A1 LYS 169 HB3 -0.25 0.08 0.09 -0.04 1.79 1.67 2pu5A1 LYS 169 HG2 -0.17 -0.04 0.04 -0.04 1.46 1.25 2pu5A1 LYS 169 HG3 -0.19 -0.04 0.02 -0.04 1.46 1.20 2pu5A1 LYS 169 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.51 2pu5A1 LYS 169 HD3 -0.11 0.01 -0.07 -0.04 1.68 1.48 2pu5A1 LYS 169 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 2pu5A1 LYS 169 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2pu5A1 GLN 170 H -0.21 0.57 -0.22 -0.55 8.47 8.07 2pu5A1 GLN 170 HA -0.16 0.00 0.41 -0.75 4.36 3.86 2pu5A1 GLN 170 HB2 -0.14 0.10 0.19 -0.04 2.15 2.25 2pu5A1 GLN 170 HB3 -0.12 -0.04 -0.00 -0.04 2.02 1.82 2pu5A1 GLN 170 HG2 -0.10 -0.04 0.02 -0.04 2.40 2.24 2pu5A1 GLN 170 HG3 -0.13 0.19 0.03 -0.04 2.39 2.44 2pu5A1 GLN 170 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.83 2pu5A1 GLN 170 HE22 -0.07 -0.01 -0.07 -0.04 7.69 7.49 2pu5A1 MET 171 H -0.24 0.75 0.02 -0.55 8.47 8.45 2pu5A1 MET 171 HA -0.36 -0.04 0.50 -0.75 4.52 3.87 2pu5A1 MET 171 HB2 -0.24 0.05 0.09 -0.04 2.15 2.01 2pu5A1 MET 171 HB3 -0.37 0.15 0.16 -0.04 2.03 1.94 2pu5A1 MET 171 HG2 -1.26 -0.06 -0.24 -0.04 2.63 1.02 2pu5A1 MET 171 HG3 -0.40 -0.05 0.02 -0.04 2.56 2.09 2pu5A1 MET 171 HE3 -0.12 -0.01 -0.06 -0.04 2.10 1.88 2pu5A1 LEU 172 H -0.42 0.60 -0.22 -0.55 8.37 7.78 2pu5A1 LEU 172 HA -1.06 -0.05 0.26 -0.75 4.35 2.75 2pu5A1 LEU 172 HB2 -0.30 0.17 0.09 -0.04 1.64 1.56 2pu5A1 LEU 172 HB3 -0.27 -0.02 -0.06 -0.04 1.64 1.25 2pu5A1 LEU 172 HG -0.17 -0.06 -0.03 -0.04 1.64 1.34 2pu5A1 LEU 172 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.64 2pu5A1 LEU 172 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 2pu5A1 GLN 173 H -0.30 0.55 -0.22 -0.55 8.47 7.96 2pu5A1 GLN 173 HA -0.13 -0.01 0.50 -0.75 4.36 3.97 2pu5A1 GLN 173 HB2 -0.16 0.16 0.26 -0.04 2.15 2.37 2pu5A1 GLN 173 HB3 -0.10 -0.05 0.06 -0.04 2.02 1.88 2pu5A1 GLN 173 HG2 -0.08 -0.01 0.08 -0.04 2.40 2.34 2pu5A1 GLN 173 HG3 -0.14 0.05 0.08 -0.04 2.39 2.35 2pu5A1 GLN 173 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.80 2pu5A1 GLN 173 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.60 2pu5A1 VAL 174 H -0.23 0.55 0.00 -0.55 8.24 8.01 2pu5A1 VAL 174 HA -0.04 0.05 0.46 -0.75 4.13 3.84 2pu5A1 VAL 174 HB -0.20 0.13 0.12 -0.04 2.12 2.12 2pu5A1 VAL 174 HG13 0.05 -0.05 -0.05 -0.04 0.97 0.87 2pu5A1 VAL 174 HG23 -0.09 0.07 0.07 -0.04 0.95 0.96 2pu5A1 PHE 175 H -0.47 0.39 -0.47 -0.55 8.34 7.24 2pu5A1 PHE 175 HA -0.30 -0.13 0.63 -0.75 4.62 4.06 2pu5A1 PHE 175 HB2 -0.96 0.35 0.11 -0.04 3.15 2.60 2pu5A1 PHE 175 HB3 -1.23 -0.25 0.12 -0.04 3.06 1.66 2pu5A1 PHE 175 HD2 -1.17 -0.03 -0.09 -0.04 7.28 5.95 2pu5A1 PHE 175 HE2 -0.39 -0.02 -0.06 -0.04 7.38 6.86 2pu5A1 PHE 175 HZ -0.50 -0.02 -0.04 -0.04 7.32 6.72 2pu5A1 LEU 176 H -0.04 0.93 -0.31 -0.55 8.37 8.41 2pu5A1 LEU 176 HA 0.15 -0.06 0.75 -0.75 4.35 4.43 2pu5A1 LEU 176 HB2 0.04 0.13 -0.11 -0.04 1.64 1.66 2pu5A1 LEU 176 HB3 0.18 -0.08 -0.30 -0.04 1.64 1.39 2pu5A1 LEU 176 HG -0.12 0.38 0.00 -0.04 1.64 1.86 2pu5A1 LEU 176 HD13 0.17 -0.00 -0.10 -0.04 0.93 0.95 2pu5A1 LEU 176 HD23 0.18 -0.03 -0.22 -0.04 0.89 0.77 2pu5A1 TYR 177 H 0.30 -0.14 0.12 -0.55 8.29 8.01 2pu5A1 TYR 177 HA 0.08 0.24 0.80 -0.75 4.56 4.92 2pu5A1 TYR 177 HB2 0.12 -0.08 -0.30 -0.04 3.06 2.76 2pu5A1 TYR 177 HB3 0.15 0.07 -0.22 -0.04 2.98 2.94 2pu5A1 TYR 177 HD2 0.10 0.10 -0.06 -0.04 7.15 7.24 2pu5A1 TYR 177 HE2 0.06 0.05 -0.02 -0.04 6.85 6.90 2pu5A1 ASP 178 H 0.19 0.09 -0.01 -0.55 8.40 8.12 2pu5A1 ASP 178 HA -0.17 0.17 0.72 -0.75 4.63 4.60 2pu5A1 ASP 178 HB2 0.07 0.07 0.10 -0.04 2.71 2.91 2pu5A1 ASP 178 HB3 0.09 0.00 0.24 -0.04 2.70 2.99 2pu5A1 GLN 179 H -0.07 0.41 -0.03 -0.55 8.47 8.23 2pu5A1 GLN 179 HA 0.02 0.07 0.32 -0.75 4.36 4.02 2pu5A1 GLN 179 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 2pu5A1 GLN 179 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 2pu5A1 GLN 179 HG2 -0.04 0.11 0.04 -0.04 2.40 2.46 2pu5A1 GLN 179 HG3 -0.05 0.15 0.01 -0.04 2.39 2.46 2pu5A1 GLN 179 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2pu5A1 GLN 179 HE22 -0.04 0.11 -0.05 -0.04 7.69 7.67 2pu5A1 SER 180 H 0.01 0.05 -0.38 -0.55 8.46 7.59 2pu5A1 SER 180 HA 0.03 0.15 0.60 -0.75 4.49 4.52 2pu5A1 SER 180 HB2 0.02 0.05 0.09 -0.04 3.95 4.06 2pu5A1 SER 180 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2pu5A1 LEU 181 H 0.10 0.36 -0.19 -0.55 8.37 8.09 2pu5A1 LEU 181 HA 0.08 0.05 0.41 -0.75 4.35 4.14 2pu5A1 LEU 181 HB2 0.31 0.04 0.02 -0.04 1.64 1.97 2pu5A1 LEU 181 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 2pu5A1 LEU 181 HG 0.06 -0.03 0.12 -0.04 1.64 1.75 2pu5A1 LEU 181 HD13 -0.01 -0.02 0.11 -0.04 0.93 0.96 2pu5A1 LEU 181 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2pu5A1 ILE 182 H 0.17 0.20 -0.63 -0.55 8.25 7.44 2pu5A1 ILE 182 HA 0.35 -0.04 0.41 -0.75 4.18 4.15 2pu5A1 ILE 182 HB 0.07 0.15 0.07 -0.04 1.89 2.13 2pu5A1 ILE 182 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.36 2pu5A1 ILE 182 HG13 0.06 -0.08 0.05 -0.04 1.21 1.20 2pu5A1 ILE 182 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 2pu5A1 ILE 182 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 2pu5A1 THR 183 H 0.22 0.10 0.23 -0.55 8.28 8.28 2pu5A1 THR 183 HA 0.12 0.30 0.94 -0.75 4.39 4.99 2pu5A1 THR 183 HB 0.13 -0.00 0.15 -0.04 4.32 4.56 2pu5A1 THR 183 HG23 0.24 0.09 -0.09 -0.04 1.22 1.42 2pu5A1 GLU 184 H 0.08 0.28 0.15 -0.55 8.60 8.57 2pu5A1 GLU 184 HA 0.10 0.10 0.63 -0.75 4.29 4.36 2pu5A1 GLU 184 HB2 0.06 0.04 0.17 -0.04 2.09 2.32 2pu5A1 GLU 184 HB3 0.07 0.04 -0.00 -0.04 1.99 2.06 2pu5A1 GLU 184 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 2pu5A1 GLU 184 HG3 0.05 0.07 0.04 -0.04 2.34 2.46 2pu5A1 GLU 185 H 0.09 0.12 -0.20 -0.55 8.60 8.07 2pu5A1 GLU 185 HA 0.07 0.14 0.49 -0.75 4.29 4.24 2pu5A1 GLU 185 HB2 0.09 -0.01 0.06 -0.04 2.09 2.19 2pu5A1 GLU 185 HB3 0.05 0.07 -0.02 -0.04 1.99 2.04 2pu5A1 GLU 185 HG2 0.05 0.08 0.01 -0.04 2.34 2.44 2pu5A1 GLU 185 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 2pu5A1 LEU 186 H 0.13 0.11 -0.16 -0.55 8.37 7.90 2pu5A1 LEU 186 HA 0.04 0.11 0.48 -0.75 4.35 4.23 2pu5A1 LEU 186 HB2 0.25 0.03 0.12 -0.04 1.64 1.99 2pu5A1 LEU 186 HB3 0.13 0.04 0.18 -0.04 1.64 1.95 2pu5A1 LEU 186 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 2pu5A1 LEU 186 HD13 -0.06 0.00 0.03 -0.04 0.93 0.87 2pu5A1 LEU 186 HD23 -0.23 0.00 -0.00 -0.04 0.89 0.62 2pu5A1 LEU 187 H 0.08 0.35 -0.18 -0.55 8.37 8.08 2pu5A1 LEU 187 HA 0.02 0.05 0.23 -0.75 4.35 3.90 2pu5A1 LEU 187 HB2 0.09 0.04 0.20 -0.04 1.64 1.93 2pu5A1 LEU 187 HB3 0.07 0.02 -0.05 -0.04 1.64 1.63 2pu5A1 LEU 187 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 2pu5A1 LEU 187 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 2pu5A1 LEU 187 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.52 2pu5A1 GLN 188 H 0.15 0.62 -0.06 -0.55 8.47 8.63 2pu5A1 GLN 188 HA 0.34 -0.01 0.50 -0.75 4.36 4.43 2pu5A1 GLN 188 HB2 0.11 0.03 0.20 -0.04 2.15 2.45 2pu5A1 GLN 188 HB3 0.13 -0.01 0.06 -0.04 2.02 2.15 2pu5A1 GLN 188 HG2 0.17 0.09 0.16 -0.04 2.40 2.78 2pu5A1 GLN 188 HG3 0.09 -0.03 0.02 -0.04 2.39 2.43 2pu5A1 GLN 188 HE21 -0.30 -0.00 -0.00 -0.04 6.97 6.62 2pu5A1 GLN 188 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 2pu5A1 GLY 189 H 0.09 0.53 -0.33 -0.55 8.43 8.17 2pu5A1 GLY 189 HA2 0.04 0.01 0.46 -0.51 4.01 4.02 2pu5A1 GLY 189 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 2pu5A1 ARG 190 H 0.09 0.61 -0.03 -0.55 8.46 8.58 2pu5A1 ARG 190 HA 0.06 0.12 0.60 -0.75 4.34 4.36 2pu5A1 ARG 190 HB2 0.09 0.08 0.14 -0.04 1.90 2.17 2pu5A1 ARG 190 HB3 0.08 0.02 0.00 -0.04 1.80 1.87 2pu5A1 ARG 190 HG2 0.06 0.05 0.02 -0.04 1.67 1.76 2pu5A1 ARG 190 HG3 0.11 -0.07 -0.06 -0.04 1.67 1.60 2pu5A1 ARG 190 HD2 0.05 0.20 -0.06 -0.04 3.22 3.37 2pu5A1 ARG 190 HD3 0.05 -0.13 -0.13 -0.04 3.22 2.96 2pu5A1 TRP 191 H 0.31 0.58 -0.14 -0.55 7.97 8.16 2pu5A1 TRP 191 HA 0.02 -0.00 0.29 -0.75 4.62 4.17 2pu5A1 TRP 191 HB2 0.14 0.01 0.05 -0.04 3.23 3.39 2pu5A1 TRP 191 HB3 0.13 0.03 0.15 -0.04 3.23 3.50 2pu5A1 TRP 191 HD1 0.05 0.02 -0.04 -0.04 7.22 7.20 2pu5A1 TRP 191 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 2pu5A1 TRP 191 HE3 0.01 0.03 -0.08 -0.04 7.59 7.51 2pu5A1 TRP 191 HZ2 0.04 0.05 -0.05 -0.04 7.44 7.44 2pu5A1 TRP 191 HZ3 -0.00 0.03 -0.27 -0.04 7.13 6.84 2pu5A1 TRP 191 HH2 0.03 0.16 -0.28 -0.04 7.19 7.06 2pu5A1 GLU 192 H 0.08 0.73 0.03 -0.55 8.60 8.89 2pu5A1 GLU 192 HA -0.25 -0.00 0.48 -0.75 4.29 3.77 2pu5A1 GLU 192 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 2pu5A1 GLU 192 HB3 -0.07 -0.03 -0.01 -0.04 1.99 1.84 2pu5A1 GLU 192 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.27 2pu5A1 GLU 192 HG3 0.04 0.08 0.11 -0.04 2.34 2.53 2pu5A1 ALA 193 H -0.02 0.47 -0.30 -0.55 8.40 7.99 2pu5A1 ALA 193 HA -0.05 0.02 0.43 -0.75 4.34 3.99 2pu5A1 ALA 193 HB3 0.01 -0.00 0.12 -0.04 1.41 1.51 2pu5A1 ILE 194 H -0.09 0.57 -0.10 -0.55 8.25 8.08 2pu5A1 ILE 194 HA -0.10 0.01 0.61 -0.75 4.18 3.94 2pu5A1 ILE 194 HB -0.29 0.06 0.11 -0.04 1.89 1.73 2pu5A1 ILE 194 HG12 -0.06 -0.10 -0.11 -0.04 1.49 1.18 2pu5A1 ILE 194 HG13 -0.01 0.09 -0.13 -0.04 1.21 1.13 2pu5A1 ILE 194 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.59 2pu5A1 ILE 194 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.85 2pu5A1 GLN 195 H -0.59 0.65 -0.01 -0.55 8.47 7.96 2pu5A1 GLN 195 HA -0.38 0.03 0.34 -0.75 4.36 3.59 2pu5A1 GLN 195 HB2 -0.57 0.04 0.14 -0.04 2.15 1.72 2pu5A1 GLN 195 HB3 -0.34 -0.03 -0.05 -0.04 2.02 1.56 2pu5A1 GLN 195 HG2 -0.65 -0.00 0.00 -0.04 2.40 1.70 2pu5A1 GLN 195 HG3 -1.92 0.03 0.01 -0.04 2.39 0.46 2pu5A1 GLN 195 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 2pu5A1 GLN 195 HE22 -0.09 0.03 -0.01 -0.04 7.69 7.57 2pu5A1 ARG 196 H -0.20 0.71 -0.09 -0.55 8.46 8.32 2pu5A1 ARG 196 HA -0.13 0.10 0.75 -0.75 4.34 4.31 2pu5A1 ARG 196 HB2 -0.10 0.05 0.08 -0.04 1.90 1.88 2pu5A1 ARG 196 HB3 -0.09 -0.05 0.13 -0.04 1.80 1.75 2pu5A1 ARG 196 HG2 -0.11 -0.01 -0.03 -0.04 1.67 1.48 2pu5A1 ARG 196 HG3 -0.15 0.00 0.02 -0.04 1.67 1.49 2pu5A1 ARG 196 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 2pu5A1 ARG 196 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.09 2pu5A1 GLN 197 H -0.13 0.34 -0.50 -0.55 8.47 7.62 2pu5A1 GLN 197 HA -0.18 0.18 0.98 -0.75 4.36 4.59 2pu5A1 GLN 197 HB2 -0.06 0.10 0.18 -0.04 2.15 2.33 2pu5A1 GLN 197 HB3 -0.60 -0.18 0.16 -0.04 2.02 1.36 2pu5A1 GLN 197 HG2 -0.13 0.17 0.00 -0.04 2.40 2.40 2pu5A1 GLN 197 HG3 -0.16 0.11 -0.06 -0.04 2.39 2.24 2pu5A1 GLN 197 HE21 -0.04 -0.12 -0.13 -0.04 6.97 6.64 2pu5A1 GLN 197 HE22 -0.04 0.03 -0.08 -0.04 7.69 7.56 2pu5A1 PRO 198 HA -0.05 0.12 0.46 -0.51 4.44 4.46 2pu5A1 PRO 198 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 2pu5A1 PRO 198 HB3 -0.07 0.06 0.12 -0.04 2.02 2.10 2pu5A1 PRO 198 HG2 -0.07 -0.05 0.07 -0.04 2.03 1.94 2pu5A1 PRO 198 HG3 -0.08 0.11 0.07 -0.04 2.03 2.09 2pu5A1 PRO 198 HD2 -0.12 0.15 -0.09 -0.04 3.68 3.58 2pu5A1 PRO 198 HD3 -0.13 0.38 -0.46 -0.04 3.65 3.40 2pu5A1 GLU 199 H -0.10 0.18 -0.21 -0.55 8.60 7.92 2pu5A1 GLU 199 HA 0.02 0.06 0.40 -0.75 4.29 4.01 2pu5A1 GLU 199 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2pu5A1 GLU 199 HB3 -0.04 0.04 0.09 -0.04 1.99 2.04 2pu5A1 GLU 199 HG2 -0.15 0.02 -0.12 -0.04 2.34 2.05 2pu5A1 GLU 199 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.23 2pu5A1 HIS 200 H -0.07 0.43 -0.30 -0.55 8.41 7.93 2pu5A1 HIS 200 HA 0.04 0.02 0.36 -0.75 4.63 4.29 2pu5A1 HIS 200 HB2 -0.03 0.17 0.17 -0.04 3.26 3.53 2pu5A1 HIS 200 HB3 -0.13 0.10 0.07 -0.04 3.20 3.20 2pu5A1 HIS 200 HD2 0.00 -0.12 -0.08 -0.04 6.97 6.74 2pu5A1 HIS 200 HE1 0.08 -0.04 -0.37 -0.04 7.75 7.37 2pu5A1 LEU 201 H 0.14 0.32 -0.03 -0.55 8.37 8.25 2pu5A1 LEU 201 HA 0.57 0.01 0.61 -0.75 4.35 4.79 2pu5A1 LEU 201 HB2 0.11 0.17 0.26 -0.04 1.64 2.13 2pu5A1 LEU 201 HB3 0.24 0.21 0.14 -0.04 1.64 2.19 2pu5A1 LEU 201 HG -0.10 -0.09 0.14 -0.04 1.64 1.54 2pu5A1 LEU 201 HD13 -0.02 -0.02 0.10 -0.04 0.93 0.95 2pu5A1 LEU 201 HD23 -0.01 0.04 0.08 -0.04 0.89 0.96 2pu5A1 LYS 202 H 0.12 0.31 -0.14 -0.55 8.42 8.16 2pu5A1 LYS 202 HA 0.12 0.09 0.50 -0.75 4.32 4.29 2pu5A1 LYS 202 HB2 0.08 0.06 0.12 -0.04 1.87 2.08 2pu5A1 LYS 202 HB3 0.07 0.04 0.17 -0.04 1.79 2.03 2pu5A1 LYS 202 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 2pu5A1 LYS 202 HG3 0.07 -0.05 -0.02 -0.04 1.46 1.42 2pu5A1 LYS 202 HD2 0.08 0.01 0.09 -0.04 1.69 1.82 2pu5A1 LYS 202 HD3 0.06 0.04 0.05 -0.04 1.68 1.79 2pu5A1 LYS 202 HE2 0.05 0.01 0.03 -0.04 2.99 3.04 2pu5A1 LYS 202 HE3 0.04 -0.01 0.02 -0.04 2.99 3.01 2pu5A1 ASN 203 H 0.13 0.64 0.02 -0.55 8.53 8.77 2pu5A1 ASN 203 HA 0.08 -0.03 0.44 -0.75 4.76 4.49 2pu5A1 ASN 203 HB2 0.16 0.06 0.17 -0.04 2.88 3.23 2pu5A1 ASN 203 HB3 0.12 0.17 0.08 -0.04 2.79 3.12 2pu5A1 ASN 203 HD21 0.10 -0.04 -0.12 -0.04 7.03 6.93 2pu5A1 ASN 203 HD22 0.19 -0.11 -0.12 -0.04 7.74 7.66 2pu5A1 PHE 204 H 0.21 0.58 -0.21 -0.55 8.34 8.36 2pu5A1 PHE 204 HA -0.03 -0.00 0.63 -0.75 4.62 4.47 2pu5A1 PHE 204 HB2 -0.16 0.21 0.25 -0.04 3.15 3.40 2pu5A1 PHE 204 HB3 -0.54 0.07 0.24 -0.04 3.06 2.78 2pu5A1 PHE 204 HD2 -0.35 0.06 -0.09 -0.04 7.28 6.86 2pu5A1 PHE 204 HE2 0.06 -0.07 -0.01 -0.04 7.38 7.32 2pu5A1 PHE 204 HZ 0.21 -0.15 0.01 -0.04 7.32 7.35 2pu5A1 LEU 205 H 0.13 0.54 -0.12 -0.55 8.37 8.37 2pu5A1 LEU 205 HA 0.13 -0.04 0.31 -0.75 4.35 4.00 2pu5A1 LEU 205 HB2 0.12 0.13 0.17 -0.04 1.64 2.02 2pu5A1 LEU 205 HB3 0.12 -0.07 0.03 -0.04 1.64 1.69 2pu5A1 LEU 205 HG 0.18 0.14 0.07 -0.04 1.64 1.99 2pu5A1 LEU 205 HD13 0.18 -0.01 -0.14 -0.04 0.93 0.93 2pu5A1 LEU 205 HD23 0.32 -0.04 0.00 -0.04 0.89 1.13 2pu5A1 ILE 206 H 0.06 0.55 -0.08 -0.55 8.25 8.23 2pu5A1 ILE 206 HA 0.03 0.01 0.52 -0.75 4.18 3.98 2pu5A1 ILE 206 HB 0.04 0.07 0.19 -0.04 1.89 2.14 2pu5A1 ILE 206 HG12 0.04 -0.05 0.05 -0.04 1.49 1.48 2pu5A1 ILE 206 HG13 0.05 0.14 0.11 -0.04 1.21 1.48 2pu5A1 ILE 206 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 2pu5A1 ILE 206 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.81 2pu5A1 SER 207 H -0.03 0.56 -0.17 -0.55 8.46 8.28 2pu5A1 SER 207 HA -0.01 0.18 0.44 -0.75 4.49 4.34 2pu5A1 SER 207 HB2 -0.21 0.13 0.25 -0.04 3.95 4.08 2pu5A1 SER 207 HB3 -0.06 -0.06 0.08 -0.04 3.93 3.85 2pu5A1 ALA 208 H -0.15 0.58 -0.07 -0.55 8.40 8.22 2pu5A1 ALA 208 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2pu5A1 ALA 208 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2pu5A1 GLN 209 H 0.01 0.51 -0.18 -0.55 8.47 8.26 2pu5A1 GLN 209 HA -0.00 -0.03 0.61 -0.75 4.36 4.18 2pu5A1 GLN 209 HB2 0.01 0.24 0.22 -0.04 2.15 2.58 2pu5A1 GLN 209 HB3 0.01 -0.05 0.00 -0.04 2.02 1.94 2pu5A1 GLN 209 HG2 0.02 0.07 0.08 -0.04 2.40 2.53 2pu5A1 GLN 209 HG3 0.02 -0.04 0.04 -0.04 2.39 2.36 2pu5A1 GLN 209 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.85 2pu5A1 GLN 209 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 2pu5A1 LYS 210 H 0.01 0.39 -0.27 -0.55 8.42 7.99 2pu5A1 LYS 210 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 2pu5A1 LYS 210 HB2 0.01 0.28 0.20 -0.04 1.87 2.33 2pu5A1 LYS 210 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 2pu5A1 LYS 210 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 2pu5A1 LYS 210 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 2pu5A1 LYS 210 HD2 0.01 0.09 -0.18 -0.04 1.69 1.56 2pu5A1 LYS 210 HD3 0.00 -0.09 -0.09 -0.04 1.68 1.47 2pu5A1 LYS 210 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2pu5A1 LYS 210 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.77 2pu5A1 ALA 211 H 0.04 0.18 -0.58 -0.55 8.40 7.49 2pu5A1 ALA 211 HA 0.07 0.12 0.83 -0.75 4.34 4.61 2pu5A1 ALA 211 HB3 0.11 0.00 -0.36 -0.04 1.41 1.12 2pu5A1 PRO 212 HA -0.04 0.14 0.42 -0.51 4.44 4.44 2pu5A1 PRO 212 HB2 -0.03 -0.18 0.01 -0.04 2.28 2.03 2pu5A1 PRO 212 HB3 -0.07 0.00 0.16 -0.04 2.02 2.07 2pu5A1 PRO 212 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 2pu5A1 PRO 212 HG3 -0.02 0.18 0.10 -0.04 2.03 2.24 2pu5A1 PRO 212 HD2 0.03 0.04 0.09 -0.04 3.68 3.81 2pu5A1 PRO 212 HD3 0.02 0.38 -0.25 -0.04 3.65 3.76 2pu5A1 LEU 213 H -0.21 0.20 0.21 -0.55 8.37 8.03 2pu5A1 LEU 213 HA -1.36 0.09 0.28 -0.75 4.35 2.61 2pu5A1 LEU 213 HB2 -0.26 0.04 0.18 -0.04 1.64 1.57 2pu5A1 LEU 213 HB3 -0.37 -0.04 0.04 -0.04 1.64 1.23 2pu5A1 LEU 213 HG -0.19 0.03 0.08 -0.04 1.64 1.52 2pu5A1 LEU 213 HD13 -1.09 -0.02 0.07 -0.04 0.93 -0.15 2pu5A1 LEU 213 HD23 -0.41 0.04 0.06 -0.04 0.89 0.54 2pu5A1 SER 214 H -0.10 0.11 -0.35 -0.55 8.46 7.58 2pu5A1 SER 214 HA -0.00 -0.00 0.38 -0.75 4.49 4.11 2pu5A1 SER 214 HB2 0.00 0.06 0.05 -0.04 3.95 4.02 2pu5A1 SER 214 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 2pu5A1 THR 215 H 0.08 0.58 -0.29 -0.55 8.28 8.10 2pu5A1 THR 215 HA 0.10 0.12 0.45 -0.75 4.39 4.30 2pu5A1 THR 215 HB 0.14 -0.06 0.07 -0.04 4.32 4.42 2pu5A1 THR 215 HG23 0.07 -0.00 -0.00 -0.04 1.22 1.25 2pu5A1 TRP 216 H 0.38 0.36 -0.46 -0.55 7.97 7.71 2pu5A1 TRP 216 HA 0.03 0.05 0.62 -0.75 4.62 4.56 2pu5A1 TRP 216 HB2 0.05 0.23 0.16 -0.04 3.23 3.63 2pu5A1 TRP 216 HB3 0.05 -0.11 0.15 -0.04 3.23 3.28 2pu5A1 TRP 216 HD1 0.02 0.08 -0.20 -0.04 7.22 7.09 2pu5A1 TRP 216 HE1 -0.01 0.33 -0.03 -0.04 10.20 10.45 2pu5A1 TRP 216 HE3 0.09 -0.06 0.01 -0.04 7.59 7.59 2pu5A1 TRP 216 HZ2 -0.02 0.15 0.01 -0.04 7.44 7.53 2pu5A1 TRP 216 HZ3 0.14 -0.12 0.03 -0.04 7.13 7.15 2pu5A1 TRP 216 HH2 0.30 0.05 0.02 -0.04 7.19 7.52 2pu5A1 ASP 217 H 0.17 0.38 -0.44 -0.55 8.40 7.97 2pu5A1 ASP 217 HA 0.12 0.09 -0.04 -0.75 4.63 4.06 2pu5A1 ASP 217 HB2 0.07 -0.11 0.02 -0.04 2.71 2.65 2pu5A1 ASP 217 HB3 0.07 0.18 0.14 -0.04 2.70 3.04 2pu5A1 VAL 218 H 0.08 0.56 0.28 -0.55 8.24 8.61 2pu5A1 VAL 218 HA 0.04 0.25 0.88 -0.75 4.13 4.55 2pu5A1 VAL 218 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 2pu5A1 VAL 218 HG13 0.04 0.04 -0.16 -0.04 0.97 0.85 2pu5A1 VAL 218 HG23 0.07 0.04 0.00 -0.04 0.95 1.02 2pu5A1 THR 219 H 0.03 0.10 -0.29 -0.55 8.28 7.57 2pu5A1 THR 219 HA 0.03 0.09 0.30 -0.75 4.39 4.05 2pu5A1 THR 219 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 2pu5A1 THR 219 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2pu5A1 ALA 220 H 0.02 0.11 -0.31 -0.55 8.40 7.68 2pu5A1 ALA 220 HA 0.01 0.07 0.19 -0.75 4.34 3.86 2pu5A1 ALA 220 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2pu5A1 ARG 221 H 0.02 0.47 -0.57 -0.55 8.46 7.84 2pu5A1 ARG 221 HA 0.01 0.21 0.86 -0.75 4.34 4.66 2pu5A1 ARG 221 HB2 0.01 0.06 0.02 -0.04 1.90 1.96 2pu5A1 ARG 221 HB3 0.00 -0.00 0.13 -0.04 1.80 1.89 2pu5A1 ARG 221 HG2 0.00 0.04 -0.10 -0.04 1.67 1.58 2pu5A1 ARG 221 HG3 0.01 -0.09 -0.16 -0.04 1.67 1.38 2pu5A1 ARG 221 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2pu5A1 ARG 221 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 2pu5A1 LEU 222 H 0.03 0.48 -0.00 -0.55 8.37 8.33 2pu5A1 LEU 222 HA 0.05 -0.01 0.25 -0.75 4.35 3.89 2pu5A1 LEU 222 HB2 0.05 0.08 0.09 -0.04 1.64 1.83 2pu5A1 LEU 222 HB3 0.06 0.03 -0.16 -0.04 1.64 1.54 2pu5A1 LEU 222 HG 0.04 0.03 0.04 -0.04 1.64 1.71 2pu5A1 LEU 222 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 2pu5A1 LEU 222 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 2pu5A1 GLY 223 H 0.04 0.05 -0.28 -0.55 8.43 7.69 2pu5A1 GLY 223 HA2 0.05 0.21 0.58 -0.51 4.01 4.34 2pu5A1 GLY 223 HA3 0.03 -0.04 0.26 -0.51 4.01 3.75 2pu5A1 GLU 224 H 0.02 0.64 -0.28 -0.55 8.60 8.43 2pu5A1 GLU 224 HA 0.02 0.11 0.75 -0.75 4.29 4.41 2pu5A1 GLU 224 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 2pu5A1 GLU 224 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 2pu5A1 GLU 224 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 2pu5A1 GLU 224 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2pu5A1 ILE 225 H 0.04 0.25 -0.09 -0.55 8.25 7.89 2pu5A1 ILE 225 HA 0.04 -0.02 0.48 -0.75 4.18 3.93 2pu5A1 ILE 225 HB 0.06 0.17 0.18 -0.04 1.89 2.25 2pu5A1 ILE 225 HG12 0.06 -0.04 -0.10 -0.04 1.49 1.37 2pu5A1 ILE 225 HG13 0.04 -0.00 -0.06 -0.04 1.21 1.15 2pu5A1 ILE 225 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 2pu5A1 ILE 225 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 2pu5A1 LYS 226 H 0.04 0.15 0.25 -0.55 8.42 8.31 2pu5A1 LYS 226 HA 0.05 0.15 0.83 -0.75 4.32 4.59 2pu5A1 LYS 226 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 2pu5A1 LYS 226 HB3 0.04 -0.05 0.15 -0.04 1.79 1.89 2pu5A1 LYS 226 HG2 0.03 0.11 -0.13 -0.04 1.46 1.43 2pu5A1 LYS 226 HG3 0.02 0.04 0.09 -0.04 1.46 1.58 2pu5A1 LYS 226 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2pu5A1 LYS 226 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 2pu5A1 LYS 226 HE2 0.03 0.03 0.02 -0.04 2.99 3.04 2pu5A1 LYS 226 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2pu5A1 ALA 227 H 0.08 -0.02 -0.05 -0.55 8.40 7.86 2pu5A1 ALA 227 HA 0.09 0.14 0.53 -0.75 4.34 4.35 2pu5A1 ALA 227 HB3 0.12 0.00 -0.01 -0.04 1.41 1.48 2pu5A1 LYS 228 H 0.10 0.14 0.21 -0.55 8.42 8.32 2pu5A1 LYS 228 HA 0.12 0.19 0.68 -0.75 4.32 4.56 2pu5A1 LYS 228 HB2 0.06 0.03 0.14 -0.04 1.87 2.07 2pu5A1 LYS 228 HB3 0.07 -0.04 0.18 -0.04 1.79 1.97 2pu5A1 LYS 228 HG2 0.05 -0.05 -0.10 -0.04 1.46 1.32 2pu5A1 LYS 228 HG3 0.17 0.05 -0.03 -0.04 1.46 1.62 2pu5A1 LYS 228 HD2 -0.07 -0.16 -0.01 -0.04 1.69 1.41 2pu5A1 LYS 228 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2pu5A1 LYS 228 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2pu5A1 LYS 228 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 2pu5A1 THR 229 H 0.16 0.73 0.42 -0.55 8.28 9.05 2pu5A1 THR 229 HA 0.18 0.29 0.93 -0.75 4.39 5.03 2pu5A1 THR 229 HB 0.09 -0.03 -0.01 -0.04 4.32 4.34 2pu5A1 THR 229 HG23 0.08 -0.05 -0.22 -0.04 1.22 1.00 2pu5A1 PHE 230 H 0.00 0.62 0.37 -0.55 8.34 8.78 2pu5A1 PHE 230 HA -0.36 0.16 0.99 -0.75 4.62 4.66 2pu5A1 PHE 230 HB2 -2.42 0.07 -0.07 -0.04 3.15 0.69 2pu5A1 PHE 230 HB3 -0.75 -0.07 0.26 -0.04 3.06 2.46 2pu5A1 PHE 230 HD2 -0.42 0.05 -0.00 -0.04 7.28 6.86 2pu5A1 PHE 230 HE2 -0.17 -0.05 -0.27 -0.04 7.38 6.85 2pu5A1 PHE 230 HZ -0.25 -0.06 -0.17 -0.04 7.32 6.80 2pu5A1 ILE 231 H 0.09 0.87 0.39 -0.55 8.25 9.05 2pu5A1 ILE 231 HA -0.01 0.09 1.03 -0.75 4.18 4.53 2pu5A1 ILE 231 HB 0.09 0.08 0.28 -0.04 1.89 2.31 2pu5A1 ILE 231 HG12 0.12 -0.03 -0.11 -0.04 1.49 1.43 2pu5A1 ILE 231 HG13 0.07 -0.02 -0.21 -0.04 1.21 1.01 2pu5A1 ILE 231 HG23 0.31 -0.02 -0.08 -0.04 0.93 1.09 2pu5A1 ILE 231 HD13 0.09 0.02 -0.20 -0.04 0.88 0.74 2pu5A1 THR 232 H 0.00 0.53 0.37 -0.55 8.28 8.64 2pu5A1 THR 232 HA 0.10 0.40 1.16 -0.75 4.39 5.30 2pu5A1 THR 232 HB 0.49 -0.04 0.06 -0.04 4.32 4.79 2pu5A1 THR 232 HG23 -0.65 0.02 -0.26 -0.04 1.22 0.30 2pu5A1 TRP 233 H 0.36 0.62 0.44 -0.55 7.97 8.85 2pu5A1 TRP 233 HA 0.13 0.03 0.89 -0.75 4.62 4.92 2pu5A1 TRP 233 HB2 0.07 0.02 -0.13 -0.04 3.23 3.14 2pu5A1 TRP 233 HB3 0.07 -0.01 -0.12 -0.04 3.23 3.14 2pu5A1 TRP 233 HD1 0.10 0.28 0.03 -0.04 7.22 7.59 2pu5A1 TRP 233 HE1 0.12 0.23 -0.25 -0.04 10.20 10.26 2pu5A1 TRP 233 HE3 0.08 0.02 -0.21 -0.04 7.59 7.44 2pu5A1 TRP 233 HZ2 0.14 -0.05 -0.29 -0.04 7.44 7.20 2pu5A1 TRP 233 HZ3 0.11 0.08 -0.19 -0.04 7.13 7.09 2pu5A1 TRP 233 HH2 0.20 0.16 -0.17 -0.04 7.19 7.34 2pu5A1 GLY 234 H 0.06 0.14 0.14 -0.55 8.43 8.23 2pu5A1 GLY 234 HA2 0.24 0.10 0.87 -0.51 4.01 4.71 2pu5A1 GLY 234 HA3 0.16 0.36 0.20 -0.51 4.01 4.22 2pu5A1 ARG 235 H 0.13 0.75 0.31 -0.55 8.46 9.09 2pu5A1 ARG 235 HA 0.10 0.01 0.28 -0.75 4.34 3.97 2pu5A1 ARG 235 HB2 0.01 0.09 0.08 -0.04 1.90 2.04 2pu5A1 ARG 235 HB3 -0.02 -0.18 0.20 -0.04 1.80 1.76 2pu5A1 ARG 235 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.55 2pu5A1 ARG 235 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 2pu5A1 ARG 235 HD2 -0.04 0.06 0.00 -0.04 3.22 3.20 2pu5A1 ARG 235 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 2pu5A1 ASP 236 H 0.11 0.44 -0.29 -0.55 8.40 8.10 2pu5A1 ASP 236 HA 0.10 0.17 0.49 -0.75 4.63 4.64 2pu5A1 ASP 236 HB2 0.12 0.06 -0.21 -0.04 2.71 2.63 2pu5A1 ASP 236 HB3 0.19 0.05 0.06 -0.04 2.70 2.95 2pu5A1 ASP 237 H 0.25 0.42 -0.38 -0.55 8.40 8.13 2pu5A1 ASP 237 HA 0.20 -0.12 0.33 -0.75 4.63 4.29 2pu5A1 ASP 237 HB2 0.35 0.14 0.06 -0.04 2.71 3.22 2pu5A1 ASP 237 HB3 0.51 0.12 0.24 -0.04 2.70 3.52 2pu5A1 ARG 238 H 0.17 0.23 0.27 -0.55 8.46 8.58 2pu5A1 ARG 238 HA 0.13 0.25 0.95 -0.75 4.34 4.91 2pu5A1 ARG 238 HB2 0.13 0.15 0.18 -0.04 1.90 2.32 2pu5A1 ARG 238 HB3 0.10 -0.12 0.25 -0.04 1.80 1.99 2pu5A1 ARG 238 HG2 0.10 -0.01 -0.05 -0.04 1.67 1.66 2pu5A1 ARG 238 HG3 0.13 0.20 -0.06 -0.04 1.67 1.90 2pu5A1 ARG 238 HD2 0.07 0.15 0.12 -0.04 3.22 3.52 2pu5A1 ARG 238 HD3 0.06 -0.09 0.08 -0.04 3.22 3.23 2pu5A1 PHE 239 H 0.22 0.05 -0.30 -0.55 8.34 7.76 2pu5A1 PHE 239 HA -0.01 -0.01 0.82 -0.75 4.62 4.67 2pu5A1 PHE 239 HB2 -0.15 0.02 -0.08 -0.04 3.15 2.90 2pu5A1 PHE 239 HB3 -0.52 0.00 0.08 -0.04 3.06 2.58 2pu5A1 PHE 239 HD2 -0.50 -0.03 -0.12 -0.04 7.28 6.59 2pu5A1 PHE 239 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.18 2pu5A1 PHE 239 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 2pu5A1 VAL 240 H 0.21 0.13 0.12 -0.55 8.24 8.16 2pu5A1 VAL 240 HA 0.03 0.20 0.72 -0.75 4.13 4.32 2pu5A1 VAL 240 HB 0.43 0.15 -0.02 -0.04 2.12 2.64 2pu5A1 VAL 240 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 2pu5A1 VAL 240 HG23 0.14 0.03 -0.01 -0.04 0.95 1.06 2pu5A1 PRO 241 HA 0.11 0.23 0.49 -0.51 4.44 4.75 2pu5A1 PRO 241 HB2 -0.16 -0.15 0.03 -0.04 2.28 1.97 2pu5A1 PRO 241 HB3 -0.07 0.10 0.06 -0.04 2.02 2.07 2pu5A1 PRO 241 HG2 -0.97 -0.03 0.08 -0.04 2.03 1.06 2pu5A1 PRO 241 HG3 -0.45 0.11 0.03 -0.04 2.03 1.68 2pu5A1 PRO 241 HD2 0.10 0.16 0.14 -0.04 3.68 4.04 2pu5A1 PRO 241 HD3 -0.03 0.14 0.15 -0.04 3.65 3.87 2pu5A1 LEU 242 H -0.06 0.25 0.23 -0.55 8.37 8.24 2pu5A1 LEU 242 HA -1.50 0.08 0.32 -0.75 4.35 2.49 2pu5A1 LEU 242 HB2 -0.11 0.14 0.19 -0.04 1.64 1.82 2pu5A1 LEU 242 HB3 -0.18 -0.03 0.13 -0.04 1.64 1.52 2pu5A1 LEU 242 HG -0.23 -0.02 -0.17 -0.04 1.64 1.18 2pu5A1 LEU 242 HD13 -0.21 -0.00 -0.04 -0.04 0.93 0.64 2pu5A1 LEU 242 HD23 -0.07 0.04 0.04 -0.04 0.89 0.86 2pu5A1 ASP 243 H -0.18 0.06 -0.25 -0.55 8.40 7.49 2pu5A1 ASP 243 HA -0.10 0.12 0.39 -0.75 4.63 4.28 2pu5A1 ASP 243 HB2 0.16 0.09 0.08 -0.04 2.71 3.00 2pu5A1 ASP 243 HB3 0.21 0.05 0.07 -0.04 2.70 2.99 2pu5A1 HIS 244 H -0.30 0.35 -0.29 -0.55 8.41 7.63 2pu5A1 HIS 244 HA -0.05 0.09 0.65 -0.75 4.63 4.57 2pu5A1 HIS 244 HB2 -0.02 0.16 0.05 -0.04 3.26 3.41 2pu5A1 HIS 244 HB3 0.18 0.02 -0.01 -0.04 3.20 3.34 2pu5A1 HIS 244 HD2 0.01 -0.10 -0.13 -0.04 6.97 6.70 2pu5A1 HIS 244 HE1 0.07 0.20 -0.33 -0.04 7.75 7.64 2pu5A1 GLY 245 H -1.01 0.61 -0.30 -0.55 8.43 7.18 2pu5A1 GLY 245 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 2pu5A1 GLY 245 HA3 -0.31 0.03 0.24 -0.51 4.01 3.46 2pu5A1 LEU 246 H -0.10 0.18 -0.24 -0.55 8.37 7.66 2pu5A1 LEU 246 HA 0.00 0.09 0.64 -0.75 4.35 4.33 2pu5A1 LEU 246 HB2 0.13 0.12 0.14 -0.04 1.64 1.99 2pu5A1 LEU 246 HB3 0.34 0.03 -0.00 -0.04 1.64 1.97 2pu5A1 LEU 246 HG -0.04 -0.05 0.00 -0.04 1.64 1.52 2pu5A1 LEU 246 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.97 2pu5A1 LEU 246 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 2pu5A1 LYS 247 H 0.09 0.45 -0.04 -0.55 8.42 8.37 2pu5A1 LYS 247 HA 0.17 0.04 0.38 -0.75 4.32 4.16 2pu5A1 LYS 247 HB2 0.10 -0.02 0.15 -0.04 1.87 2.06 2pu5A1 LYS 247 HB3 0.05 0.12 0.15 -0.04 1.79 2.06 2pu5A1 LYS 247 HG2 0.01 0.00 -0.12 -0.04 1.46 1.32 2pu5A1 LYS 247 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2pu5A1 LYS 247 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 2pu5A1 LYS 247 HD3 -0.35 -0.07 0.03 -0.04 1.68 1.25 2pu5A1 LYS 247 HE2 -0.33 0.36 0.19 -0.04 2.99 3.17 2pu5A1 LYS 247 HE3 -0.08 -0.11 0.01 -0.04 2.99 2.77 2pu5A1 LEU 248 H 0.10 0.33 -0.43 -0.55 8.37 7.82 2pu5A1 LEU 248 HA 0.10 0.06 0.34 -0.75 4.35 4.10 2pu5A1 LEU 248 HB2 0.14 0.04 0.03 -0.04 1.64 1.81 2pu5A1 LEU 248 HB3 0.12 0.01 -0.08 -0.04 1.64 1.64 2pu5A1 LEU 248 HG 0.15 0.01 -0.05 -0.04 1.64 1.71 2pu5A1 LEU 248 HD13 0.37 -0.02 -0.10 -0.04 0.93 1.14 2pu5A1 LEU 248 HD23 0.13 0.00 -0.10 -0.04 0.89 0.87 2pu5A1 LEU 249 H 0.04 0.34 -0.17 -0.55 8.37 8.03 2pu5A1 LEU 249 HA -0.04 0.00 0.28 -0.75 4.35 3.83 2pu5A1 LEU 249 HB2 -0.08 0.02 0.10 -0.04 1.64 1.63 2pu5A1 LEU 249 HB3 -0.21 -0.00 0.14 -0.04 1.64 1.53 2pu5A1 LEU 249 HG -0.46 0.10 -0.23 -0.04 1.64 1.01 2pu5A1 LEU 249 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 2pu5A1 LEU 249 HD23 -0.36 -0.03 -0.05 -0.04 0.89 0.41 2pu5A1 TRP 250 H 0.19 0.68 -0.31 -0.55 7.97 7.99 2pu5A1 TRP 250 HA 0.02 0.10 0.59 -0.75 4.62 4.57 2pu5A1 TRP 250 HB2 0.01 0.05 0.03 -0.04 3.23 3.28 2pu5A1 TRP 250 HB3 0.01 -0.05 -0.02 -0.04 3.23 3.14 2pu5A1 TRP 250 HD1 0.01 -0.04 -0.18 -0.04 7.22 6.96 2pu5A1 TRP 250 HE1 0.01 -0.08 -0.05 -0.04 10.20 10.04 2pu5A1 TRP 250 HE3 0.01 0.07 0.04 -0.04 7.59 7.68 2pu5A1 TRP 250 HZ2 0.00 -0.05 -0.02 -0.04 7.44 7.33 2pu5A1 TRP 250 HZ3 0.01 0.01 0.00 -0.04 7.13 7.11 2pu5A1 TRP 250 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 2pu5A1 ASN 251 H 0.16 0.26 -0.28 -0.55 8.53 8.12 2pu5A1 ASN 251 HA 0.14 0.10 0.43 -0.75 4.76 4.68 2pu5A1 ASN 251 HB2 0.11 0.15 0.11 -0.04 2.88 3.20 2pu5A1 ASN 251 HB3 0.08 -0.13 -0.02 -0.04 2.79 2.68 2pu5A1 ASN 251 HD21 0.07 -0.12 -0.03 -0.04 7.03 6.91 2pu5A1 ASN 251 HD22 0.12 0.38 0.10 -0.04 7.74 8.30 2pu5A1 ILE 252 H 0.08 0.50 -0.05 -0.55 8.25 8.23 2pu5A1 ILE 252 HA 0.07 0.28 0.97 -0.75 4.18 4.75 2pu5A1 ILE 252 HB 0.07 0.01 -0.06 -0.04 1.89 1.87 2pu5A1 ILE 252 HG12 0.07 0.13 -0.03 -0.04 1.49 1.62 2pu5A1 ILE 252 HG13 0.08 -0.11 -0.19 -0.04 1.21 0.95 2pu5A1 ILE 252 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.75 2pu5A1 ILE 252 HD13 0.09 -0.04 -0.10 -0.04 0.88 0.78 2pu5A1 ASP 253 H 0.06 0.31 0.11 -0.55 8.40 8.33 2pu5A1 ASP 253 HA 0.05 0.03 0.21 -0.75 4.63 4.17 2pu5A1 ASP 253 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 2pu5A1 ASP 253 HB3 0.05 0.04 0.15 -0.04 2.70 2.89 2pu5A1 ASP 254 H 0.06 0.19 -0.19 -0.55 8.40 7.90 2pu5A1 ASP 254 HA 0.03 0.23 1.07 -0.75 4.63 5.20 2pu5A1 ASP 254 HB2 0.04 0.01 -0.14 -0.04 2.71 2.58 2pu5A1 ASP 254 HB3 0.06 0.06 0.07 -0.04 2.70 2.85 2pu5A1 ALA 255 H 0.02 0.35 0.05 -0.55 8.40 8.27 2pu5A1 ALA 255 HA 0.07 0.26 1.01 -0.75 4.34 4.93 2pu5A1 ALA 255 HB3 0.03 0.00 -0.10 -0.04 1.41 1.30 2pu5A1 ARG 256 H 0.06 0.40 0.35 -0.55 8.46 8.73 2pu5A1 ARG 256 HA -0.01 0.13 0.47 -0.75 4.34 4.17 2pu5A1 ARG 256 HB2 0.02 -0.06 0.17 -0.04 1.90 2.00 2pu5A1 ARG 256 HB3 0.02 0.12 0.06 -0.04 1.80 1.96 2pu5A1 ARG 256 HG2 0.16 -0.10 -0.13 -0.04 1.67 1.55 2pu5A1 ARG 256 HG3 -0.05 -0.02 -0.04 -0.04 1.67 1.52 2pu5A1 ARG 256 HD2 0.00 0.35 0.15 -0.04 3.22 3.69 2pu5A1 ARG 256 HD3 -0.39 -0.08 -0.05 -0.04 3.22 2.67 2pu5A1 LEU 257 H 0.01 0.22 0.19 -0.55 8.37 8.25 2pu5A1 LEU 257 HA 0.09 0.34 1.22 -0.75 4.35 5.25 2pu5A1 LEU 257 HB2 0.02 0.06 -0.11 -0.04 1.64 1.57 2pu5A1 LEU 257 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.60 2pu5A1 LEU 257 HG -0.01 -0.05 -0.56 -0.04 1.64 0.99 2pu5A1 LEU 257 HD13 0.13 0.03 -0.19 -0.04 0.93 0.86 2pu5A1 LEU 257 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.59 2pu5A1 HIS 258 H 0.08 0.75 0.38 -0.55 8.41 9.08 2pu5A1 HIS 258 HA -0.09 0.13 0.92 -0.75 4.63 4.84 2pu5A1 HIS 258 HB2 0.11 0.05 -0.13 -0.04 3.26 3.26 2pu5A1 HIS 258 HB3 -0.20 -0.05 0.13 -0.04 3.20 3.03 2pu5A1 HIS 258 HD2 -1.64 -0.13 -0.45 -0.04 6.97 4.71 2pu5A1 HIS 258 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.60 2pu5A1 VAL 259 H -0.43 0.25 0.16 -0.55 8.24 7.67 2pu5A1 VAL 259 HA 0.08 0.24 1.01 -0.75 4.13 4.70 2pu5A1 VAL 259 HB -0.11 0.00 0.05 -0.04 2.12 2.03 2pu5A1 VAL 259 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 2pu5A1 VAL 259 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.76 2pu5A1 PHE 260 H 0.30 0.50 0.38 -0.55 8.34 8.97 2pu5A1 PHE 260 HA -0.03 0.17 0.90 -0.75 4.62 4.90 2pu5A1 PHE 260 HB2 -0.19 -0.12 0.06 -0.04 3.15 2.85 2pu5A1 PHE 260 HB3 -0.45 0.10 0.02 -0.04 3.06 2.69 2pu5A1 PHE 260 HD2 0.07 0.07 -0.04 -0.04 7.28 7.35 2pu5A1 PHE 260 HE2 0.10 -0.02 -0.18 -0.04 7.38 7.24 2pu5A1 PHE 260 HZ 0.00 0.05 -0.14 -0.04 7.32 7.20 2pu5A1 SER 261 H 0.01 0.21 0.16 -0.55 8.46 8.29 2pu5A1 SER 261 HA -0.05 0.01 0.58 -0.75 4.49 4.27 2pu5A1 SER 261 HB2 -0.03 0.07 0.09 -0.04 3.95 4.04 2pu5A1 SER 261 HB3 0.00 0.04 0.08 -0.04 3.93 4.02 2pu5A1 LYS 262 H -0.24 0.13 0.16 -0.55 8.42 7.91 2pu5A1 LYS 262 HA -1.09 0.01 0.31 -0.75 4.32 2.80 2pu5A1 LYS 262 HB2 0.13 0.16 -0.06 -0.04 1.87 2.05 2pu5A1 LYS 262 HB3 0.13 -0.01 0.11 -0.04 1.79 1.98 2pu5A1 LYS 262 HG2 -0.34 0.00 0.03 -0.04 1.46 1.11 2pu5A1 LYS 262 HG3 -0.04 -0.02 -0.15 -0.04 1.46 1.21 2pu5A1 LYS 262 HD2 0.17 0.02 -0.01 -0.04 1.69 1.82 2pu5A1 LYS 262 HD3 0.31 0.01 -0.00 -0.04 1.68 1.95 2pu5A1 LYS 262 HE2 0.08 0.02 -0.00 -0.04 2.99 3.05 2pu5A1 LYS 262 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2pu5A1 CYS 263 H -0.07 0.16 -0.07 -0.55 8.50 7.98 2pu5A1 CYS 263 HA 0.32 0.08 0.80 -0.75 4.58 5.02 2pu5A1 CYS 263 HB2 -0.31 0.23 -0.67 -0.04 2.97 2.18 2pu5A1 CYS 263 HB3 0.05 -0.07 -0.04 -0.04 2.97 2.87 2pu5A1 GLY 264 H 0.26 -0.09 0.11 -0.55 8.43 8.17 2pu5A1 GLY 264 HA2 0.17 0.33 0.30 -0.51 4.01 4.31 2pu5A1 GLY 264 HA3 0.15 0.32 0.30 -0.51 4.01 4.27 2pu5A1 HIS 265 H 0.07 0.36 0.21 -0.55 8.41 8.51 2pu5A1 HIS 265 HA -0.05 0.04 0.41 -0.75 4.63 4.27 2pu5A1 HIS 265 HB2 -0.17 -0.10 0.20 -0.04 3.26 3.15 2pu5A1 HIS 265 HB3 -0.67 0.07 0.19 -0.04 3.20 2.74 2pu5A1 HIS 265 HD2 -0.99 0.01 -0.08 -0.04 6.97 5.87 2pu5A1 HIS 265 HE1 -0.12 0.41 0.19 -0.04 7.75 8.19 2pu5A1 TRP 266 H -0.01 0.27 -0.12 -0.55 7.97 7.57 2pu5A1 TRP 266 HA -0.50 0.17 0.62 -0.75 4.62 4.16 2pu5A1 TRP 266 HB2 -0.05 0.07 0.15 -0.04 3.23 3.37 2pu5A1 TRP 266 HB3 -0.09 -0.14 0.15 -0.04 3.23 3.10 2pu5A1 TRP 266 HD1 -0.52 0.02 -0.10 -0.04 7.22 6.58 2pu5A1 TRP 266 HE1 -0.42 -0.05 -0.04 -0.04 10.20 9.65 2pu5A1 TRP 266 HE3 -0.62 -0.04 -0.04 -0.04 7.59 6.84 2pu5A1 TRP 266 HZ2 -0.11 -0.00 -0.08 -0.04 7.44 7.22 2pu5A1 TRP 266 HZ3 -1.14 0.01 -0.05 -0.04 7.13 5.91 2pu5A1 TRP 266 HH2 -0.28 0.02 -0.07 -0.04 7.19 6.83 2pu5A1 ALA 267 H -0.20 0.47 -0.01 -0.55 8.40 8.11 2pu5A1 ALA 267 HA -0.12 0.01 0.30 -0.75 4.34 3.78 2pu5A1 ALA 267 HB3 -0.39 0.04 -0.08 -0.04 1.41 0.94 2pu5A1 GLN 268 H -0.55 0.11 -0.26 -0.55 8.47 7.21 2pu5A1 GLN 268 HA -1.12 0.14 0.21 -0.75 4.36 2.84 2pu5A1 GLN 268 HB2 -1.06 0.07 -0.05 -0.04 2.15 1.07 2pu5A1 GLN 268 HB3 -1.33 -0.01 -0.05 -0.04 2.02 0.59 2pu5A1 GLN 268 HG2 -0.53 0.11 -0.35 -0.04 2.40 1.60 2pu5A1 GLN 268 HG3 -0.61 0.02 -0.18 -0.04 2.39 1.57 2pu5A1 GLN 268 HE21 -1.25 -0.10 -0.01 -0.04 6.97 5.56 2pu5A1 GLN 268 HE22 -1.00 0.30 0.00 -0.04 7.69 6.95 2pu5A1 TRP 269 H -0.10 0.08 -0.51 -0.55 7.97 6.88 2pu5A1 TRP 269 HA -0.38 0.18 0.77 -0.75 4.62 4.43 2pu5A1 TRP 269 HB2 -0.70 0.08 -0.00 -0.04 3.23 2.57 2pu5A1 TRP 269 HB3 -0.20 -0.04 0.06 -0.04 3.23 3.01 2pu5A1 TRP 269 HD1 -0.63 0.03 -0.01 -0.04 7.22 6.57 2pu5A1 TRP 269 HE1 0.12 -0.03 -0.01 -0.04 10.20 10.24 2pu5A1 TRP 269 HE3 0.23 -0.03 -0.22 -0.04 7.59 7.52 2pu5A1 TRP 269 HZ2 0.12 -0.06 0.01 -0.04 7.44 7.46 2pu5A1 TRP 269 HZ3 0.14 -0.04 -0.13 -0.04 7.13 7.06 2pu5A1 TRP 269 HH2 0.11 0.13 -0.41 -0.04 7.19 6.97 2pu5A1 GLU 270 H 0.25 0.67 0.14 -0.55 8.60 9.11 2pu5A1 GLU 270 HA -0.05 0.14 0.53 -0.75 4.29 4.16 2pu5A1 GLU 270 HB2 0.57 -0.03 0.08 -0.04 2.09 2.68 2pu5A1 GLU 270 HB3 0.32 -0.01 0.04 -0.04 1.99 2.29 2pu5A1 GLU 270 HG2 0.08 0.14 0.06 -0.04 2.34 2.58 2pu5A1 GLU 270 HG3 0.17 0.07 0.14 -0.04 2.34 2.68 2pu5A1 HIS 271 H -0.01 0.31 -0.14 -0.55 8.41 8.02 2pu5A1 HIS 271 HA -0.09 0.20 0.79 -0.75 4.63 4.77 2pu5A1 HIS 271 HB2 -0.50 0.03 0.14 -0.04 3.26 2.89 2pu5A1 HIS 271 HB3 -0.12 -0.13 0.17 -0.04 3.20 3.07 2pu5A1 HIS 271 HD2 0.01 -0.22 -0.26 -0.04 6.97 6.45 2pu5A1 HIS 271 HE1 0.10 0.01 0.05 -0.04 7.75 7.87 2pu5A1 ALA 272 H -0.22 0.34 -0.43 -0.55 8.40 7.55 2pu5A1 ALA 272 HA -0.10 0.24 0.09 -0.75 4.34 3.81 2pu5A1 ALA 272 HB3 -0.22 0.04 0.06 -0.04 1.41 1.24 2pu5A1 ASP 273 H -0.06 0.08 -0.23 -0.55 8.40 7.64 2pu5A1 ASP 273 HA 0.02 0.00 0.28 -0.75 4.63 4.17 2pu5A1 ASP 273 HB2 -0.04 0.00 0.07 -0.04 2.71 2.70 2pu5A1 ASP 273 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 2pu5A1 GLU 274 H 0.10 0.12 -0.18 -0.55 8.60 8.09 2pu5A1 GLU 274 HA 0.13 0.11 0.53 -0.75 4.29 4.31 2pu5A1 GLU 274 HB2 0.26 0.01 0.12 -0.04 2.09 2.43 2pu5A1 GLU 274 HB3 0.54 0.04 -0.15 -0.04 1.99 2.38 2pu5A1 GLU 274 HG2 0.24 0.05 0.01 -0.04 2.34 2.60 2pu5A1 GLU 274 HG3 0.18 -0.02 0.02 -0.04 2.34 2.47 2pu5A1 PHE 275 H 0.17 0.54 -0.08 -0.55 8.34 8.41 2pu5A1 PHE 275 HA 0.18 -0.01 0.40 -0.75 4.62 4.44 2pu5A1 PHE 275 HB2 -0.34 0.01 -0.12 -0.04 3.15 2.66 2pu5A1 PHE 275 HB3 -0.08 0.15 0.03 -0.04 3.06 3.12 2pu5A1 PHE 275 HD2 -0.01 0.04 -0.25 -0.04 7.28 7.03 2pu5A1 PHE 275 HE2 -0.03 0.03 -0.16 -0.04 7.38 7.17 2pu5A1 PHE 275 HZ -0.02 0.02 -0.19 -0.04 7.32 7.09 2pu5A1 ASN 276 H 0.24 0.92 -0.05 -0.55 8.53 9.10 2pu5A1 ASN 276 HA 0.29 -0.00 0.28 -0.75 4.76 4.58 2pu5A1 ASN 276 HB2 0.08 -0.01 0.13 -0.04 2.88 3.04 2pu5A1 ASN 276 HB3 0.04 -0.01 -0.05 -0.04 2.79 2.73 2pu5A1 ASN 276 HD21 0.06 0.34 0.17 -0.04 7.03 7.56 2pu5A1 ASN 276 HD22 0.06 -0.09 -0.01 -0.04 7.74 7.66 2pu5A1 ARG 277 H 0.04 0.41 -0.22 -0.55 8.46 8.13 2pu5A1 ARG 277 HA -0.06 0.04 0.31 -0.75 4.34 3.87 2pu5A1 ARG 277 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 2pu5A1 ARG 277 HB3 0.03 0.10 0.23 -0.04 1.80 2.12 2pu5A1 ARG 277 HG2 0.01 0.01 -0.23 -0.04 1.67 1.42 2pu5A1 ARG 277 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2pu5A1 ARG 277 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2pu5A1 ARG 277 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 2pu5A1 LEU 278 H 0.00 0.61 -0.19 -0.55 8.37 8.25 2pu5A1 LEU 278 HA -0.02 0.05 0.41 -0.75 4.35 4.03 2pu5A1 LEU 278 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 2pu5A1 LEU 278 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 2pu5A1 LEU 278 HG 0.03 0.15 0.02 -0.04 1.64 1.79 2pu5A1 LEU 278 HD13 -0.44 -0.04 -0.15 -0.04 0.93 0.26 2pu5A1 LEU 278 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2pu5A1 VAL 279 H -0.16 0.70 -0.07 -0.55 8.24 8.16 2pu5A1 VAL 279 HA 0.24 0.03 0.46 -0.75 4.13 4.10 2pu5A1 VAL 279 HB -0.15 0.09 0.02 -0.04 2.12 2.04 2pu5A1 VAL 279 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.95 2pu5A1 VAL 279 HG23 -0.84 0.00 -0.04 -0.04 0.95 0.03 2pu5A1 ILE 280 H -0.24 0.57 -0.23 -0.55 8.25 7.81 2pu5A1 ILE 280 HA -0.38 0.06 0.44 -0.75 4.18 3.55 2pu5A1 ILE 280 HB -0.24 0.05 0.10 -0.04 1.89 1.76 2pu5A1 ILE 280 HG12 -0.64 0.03 -0.04 -0.04 1.49 0.79 2pu5A1 ILE 280 HG13 -1.34 -0.08 -0.06 -0.04 1.21 -0.33 2pu5A1 ILE 280 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 2pu5A1 ILE 280 HD13 -0.44 -0.03 -0.28 -0.04 0.88 0.10 2pu5A1 ASP 281 H -0.09 0.49 -0.14 -0.55 8.40 8.11 2pu5A1 ASP 281 HA -0.08 0.04 0.35 -0.75 4.63 4.18 2pu5A1 ASP 281 HB2 -0.01 0.20 0.17 -0.04 2.71 3.03 2pu5A1 ASP 281 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 2pu5A1 PHE 282 H -0.00 0.37 -0.33 -0.55 8.34 7.83 2pu5A1 PHE 282 HA -0.24 -0.02 0.40 -0.75 4.62 4.01 2pu5A1 PHE 282 HB2 -0.77 -0.02 0.06 -0.04 3.15 2.37 2pu5A1 PHE 282 HB3 -0.29 0.05 0.15 -0.04 3.06 2.92 2pu5A1 PHE 282 HD2 -0.26 0.01 -0.09 -0.04 7.28 6.90 2pu5A1 PHE 282 HE2 -0.05 -0.02 -0.21 -0.04 7.38 7.06 2pu5A1 PHE 282 HZ 0.02 0.16 -0.41 -0.04 7.32 7.05 2pu5A1 LEU 283 H -0.13 0.49 -0.28 -0.55 8.37 7.90 2pu5A1 LEU 283 HA -0.55 -0.04 0.20 -0.75 4.35 3.20 2pu5A1 LEU 283 HB2 -0.30 0.13 0.11 -0.04 1.64 1.55 2pu5A1 LEU 283 HB3 -0.40 -0.04 -0.06 -0.04 1.64 1.10 2pu5A1 LEU 283 HG -0.11 0.20 0.02 -0.04 1.64 1.71 2pu5A1 LEU 283 HD13 -0.50 -0.03 -0.13 -0.04 0.93 0.22 2pu5A1 LEU 283 HD23 -0.58 -0.03 -0.08 -0.04 0.89 0.16 2pu5A1 ARG 284 H -0.27 0.45 -0.16 -0.55 8.46 7.93 2pu5A1 ARG 284 HA -0.20 0.02 0.40 -0.75 4.34 3.81 2pu5A1 ARG 284 HB2 -0.60 0.01 0.15 -0.04 1.90 1.42 2pu5A1 ARG 284 HB3 -1.18 -0.06 -0.06 -0.04 1.80 0.46 2pu5A1 ARG 284 HG2 -0.18 -0.02 0.03 -0.04 1.67 1.46 2pu5A1 ARG 284 HG3 -0.07 0.04 0.01 -0.04 1.67 1.61 2pu5A1 ARG 284 HD2 -0.13 -0.06 -0.15 -0.04 3.22 2.84 2pu5A1 ARG 284 HD3 -0.16 -0.06 -0.03 -0.04 3.22 2.93 2pu5A1 HIS 285 H -0.32 0.40 -0.16 -0.55 8.41 7.79 2pu5A1 HIS 285 HA -0.09 0.19 0.83 -0.75 4.63 4.80 2pu5A1 HIS 285 HB2 -0.09 0.01 -0.04 -0.04 3.26 3.10 2pu5A1 HIS 285 HB3 -0.07 -0.08 0.05 -0.04 3.20 3.05 2pu5A1 HIS 285 HD2 -0.05 0.07 -0.12 -0.04 6.97 6.82 2pu5A1 HIS 285 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2pu5A1 ALA 286 H -0.32 0.55 0.07 -0.55 8.40 8.16 2pu5A1 ALA 286 HA -0.08 0.06 0.32 -0.75 4.34 3.88 2pu5A1 ALA 286 HB3 -0.37 -0.00 0.05 -0.04 1.41 1.05