============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 7 1.040 -11.792 120.027 38.784 -99.200 -91.000 TRP6 7 1.020 -12.328 120.971 36.683 -99.200 -91.000 PHE 8 1.000 -4.273 112.370 38.438 -99.200 -91.000 HIS 10 0.900 -11.318 117.801 32.312 -99.200 -91.000 TYR 11 0.840 -7.268 119.904 34.161 -99.200 -91.000 TYR 14 0.840 -8.589 118.391 27.137 -99.200 -91.000 TYR 20 0.840 -3.839 107.425 24.774 -99.200 -91.000 PHE 23 1.000 3.423 111.492 16.763 -99.200 -91.000 TRP 25 1.040 1.063 105.351 12.847 -99.200 -91.000 TRP6 25 1.020 3.182 104.428 12.349 -99.200 -91.000 PHE 36 1.000 -3.409 97.061 20.648 -99.200 -91.000 HIS 42 0.900 1.532 108.757 22.401 -99.200 -91.000 PHE 44 1.000 1.624 98.728 26.984 -99.200 -91.000 TYR 46 0.840 8.400 98.320 24.139 -99.200 -91.000 PHE 49 1.000 3.499 96.840 11.154 -99.200 -91.000 TYR 50 0.840 5.643 87.973 13.512 -99.200 -91.000 TYR 57 0.840 1.925 92.970 6.876 -99.200 -91.000 TYR 71 0.840 25.292 100.583 16.565 -99.200 -91.000 PHE 77 1.000 7.465 93.017 20.834 -99.200 -91.000 TYR 84 0.840 0.227 87.519 18.301 -99.200 -91.000 PHE 88 1.000 7.864 90.021 16.658 -99.200 -91.000 TYR 91 0.840 15.223 95.238 8.554 -99.200 -91.000 TYR 93 0.840 22.326 96.412 12.890 -99.200 -91.000 TYR 106 0.840 12.431 100.936 20.379 -99.200 -91.000 PHE 112 1.000 13.009 107.294 29.220 -99.200 -91.000 PHE 121 1.000 3.919 119.017 32.341 -99.200 -91.000 TYR 155 0.840 -25.885 142.546 59.183 -99.200 -91.000 TYR 158 0.840 -29.466 147.384 55.294 -99.200 -91.000 PHE 166 1.000 -27.381 144.128 67.564 -99.200 -91.000 HIS 168 0.900 -32.412 145.928 73.868 -99.200 -91.000 PHE 179 1.000 -12.462 139.994 65.911 -99.200 -91.000 TYR 185 0.840 -10.168 137.220 42.694 -99.200 -91.000 TRP 198 1.040 -3.371 123.685 28.041 -99.200 -91.000 TRP6 198 1.020 -4.363 121.556 28.319 -99.200 -91.000 PHE 204 1.000 7.144 115.858 27.269 -99.200 -91.000 PHE 222 1.000 6.745 112.369 22.465 -99.200 -91.000 TYR 237 0.840 7.066 92.840 7.652 -99.200 -91.000 PHE 245 1.000 4.104 116.043 15.092 -99.200 -91.000 TYR 247 0.840 -3.287 121.865 13.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5wA1 ARG 17 HA 0.02 -0.07 0.22 -0.75 4.34 3.75 1h5wA1 ARG 17 HB2 0.01 0.05 0.13 -0.04 1.90 2.04 1h5wA1 ARG 17 HB3 0.02 -0.11 0.09 -0.04 1.80 1.75 1h5wA1 ARG 17 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 1h5wA1 ARG 17 HG3 0.00 0.05 0.05 -0.04 1.67 1.72 1h5wA1 ARG 17 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 1h5wA1 ARG 17 HD3 -0.01 0.04 0.02 -0.04 3.22 3.24 1h5wA1 GLN 18 H 0.03 0.18 0.13 -0.55 8.47 8.27 1h5wA1 GLN 18 HA 0.04 0.14 0.55 -0.75 4.36 4.34 1h5wA1 GLN 18 HB2 0.03 0.08 0.10 -0.04 2.15 2.31 1h5wA1 GLN 18 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1h5wA1 GLN 18 HG2 0.03 -0.03 -0.10 -0.04 2.40 2.27 1h5wA1 GLN 18 HG3 0.03 0.01 0.07 -0.04 2.39 2.45 1h5wA1 GLN 18 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 1h5wA1 GLN 18 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 1h5wA1 LYS 19 H 0.07 0.11 -0.04 -0.55 8.42 8.00 1h5wA1 LYS 19 HA 0.16 0.11 0.42 -0.75 4.32 4.27 1h5wA1 LYS 19 HB2 0.09 0.06 0.11 -0.04 1.87 2.08 1h5wA1 LYS 19 HB3 0.09 -0.05 0.11 -0.04 1.79 1.90 1h5wA1 LYS 19 HG2 0.08 -0.00 -0.08 -0.04 1.46 1.41 1h5wA1 LYS 19 HG3 0.28 -0.02 -0.23 -0.04 1.46 1.45 1h5wA1 LYS 19 HD2 0.07 0.03 0.01 -0.04 1.69 1.76 1h5wA1 LYS 19 HD3 0.08 0.04 -0.03 -0.04 1.68 1.73 1h5wA1 LYS 19 HE2 0.33 -0.02 0.02 -0.04 2.99 3.28 1h5wA1 LYS 19 HE3 0.14 -0.04 0.03 -0.04 2.99 3.08 1h5wA1 ARG 20 H 0.11 0.13 -0.17 -0.55 8.46 7.97 1h5wA1 ARG 20 HA 0.27 0.09 0.38 -0.75 4.34 4.33 1h5wA1 ARG 20 HB2 0.13 0.00 -0.12 -0.04 1.90 1.87 1h5wA1 ARG 20 HB3 0.09 0.01 0.02 -0.04 1.80 1.87 1h5wA1 ARG 20 HG2 0.05 -0.05 -0.00 -0.04 1.67 1.63 1h5wA1 ARG 20 HG3 0.07 0.08 -0.08 -0.04 1.67 1.70 1h5wA1 ARG 20 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1h5wA1 ARG 20 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 1h5wA1 ASN 21 H 0.11 0.26 -0.38 -0.55 8.53 7.97 1h5wA1 ASN 21 HA 0.15 0.03 0.36 -0.75 4.76 4.55 1h5wA1 ASN 21 HB2 0.07 0.11 0.17 -0.04 2.88 3.19 1h5wA1 ASN 21 HB3 0.08 -0.02 0.01 -0.04 2.79 2.82 1h5wA1 ASN 21 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 1h5wA1 ASN 21 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.65 1h5wA1 ARG 22 H 0.12 0.49 -0.19 -0.55 8.46 8.33 1h5wA1 ARG 22 HA -0.00 0.04 0.45 -0.75 4.34 4.08 1h5wA1 ARG 22 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 1h5wA1 ARG 22 HB3 -0.03 0.11 0.18 -0.04 1.80 2.01 1h5wA1 ARG 22 HG2 -0.24 0.00 -0.00 -0.04 1.67 1.38 1h5wA1 ARG 22 HG3 -0.43 -0.04 -0.16 -0.04 1.67 1.00 1h5wA1 ARG 22 HD2 -0.09 -0.02 0.09 -0.04 3.22 3.15 1h5wA1 ARG 22 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 1h5wA1 TRP 23 H 0.34 0.44 -0.05 -0.55 7.97 8.15 1h5wA1 TRP 23 HA -0.02 0.03 0.56 -0.75 4.62 4.44 1h5wA1 TRP 23 HB2 0.14 0.08 0.15 -0.04 3.23 3.56 1h5wA1 TRP 23 HB3 0.21 -0.04 0.04 -0.04 3.23 3.41 1h5wA1 TRP 23 HD1 0.03 0.21 0.02 -0.04 7.22 7.44 1h5wA1 TRP 23 HE1 -0.03 -0.00 -0.02 -0.04 10.20 10.11 1h5wA1 TRP 23 HE3 -0.49 -0.04 0.03 -0.04 7.59 7.05 1h5wA1 TRP 23 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.30 1h5wA1 TRP 23 HZ3 -0.48 0.01 -0.02 -0.04 7.13 6.60 1h5wA1 TRP 23 HH2 -0.21 0.01 -0.01 -0.04 7.19 6.94 1h5wA1 PHE 24 H 0.41 0.67 -0.20 -0.55 8.34 8.66 1h5wA1 PHE 24 HA 0.29 0.05 0.43 -0.75 4.62 4.64 1h5wA1 PHE 24 HB2 0.15 -0.01 0.05 -0.04 3.15 3.30 1h5wA1 PHE 24 HB3 0.11 0.18 0.18 -0.04 3.06 3.49 1h5wA1 PHE 24 HD2 0.09 0.03 -0.22 -0.04 7.28 7.15 1h5wA1 PHE 24 HE2 0.05 0.09 -0.01 -0.04 7.38 7.47 1h5wA1 PHE 24 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1h5wA1 ILE 25 H 0.15 0.47 -0.20 -0.55 8.25 8.13 1h5wA1 ILE 25 HA -0.19 0.01 0.43 -0.75 4.18 3.67 1h5wA1 ILE 25 HB -0.02 0.16 0.17 -0.04 1.89 2.16 1h5wA1 ILE 25 HG12 0.17 0.30 0.13 -0.04 1.49 2.05 1h5wA1 ILE 25 HG13 0.06 -0.04 0.03 -0.04 1.21 1.23 1h5wA1 ILE 25 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1h5wA1 ILE 25 HD13 0.11 -0.02 -0.02 -0.04 0.88 0.91 1h5wA1 HIS 26 H -0.03 0.37 -0.17 -0.55 8.41 8.04 1h5wA1 HIS 26 HA -0.19 0.03 0.43 -0.75 4.63 4.14 1h5wA1 HIS 26 HB2 -0.49 0.01 0.12 -0.04 3.26 2.86 1h5wA1 HIS 26 HB3 -0.40 0.06 0.23 -0.04 3.20 3.05 1h5wA1 HIS 26 HD2 -1.30 0.01 -0.08 -0.04 6.97 5.55 1h5wA1 HIS 26 HE1 -0.39 0.00 -0.03 -0.04 7.75 7.29 1h5wA1 TYR 27 H -0.01 0.68 -0.03 -0.55 8.29 8.38 1h5wA1 TYR 27 HA 0.00 0.01 0.45 -0.75 4.56 4.27 1h5wA1 TYR 27 HB2 0.13 0.13 0.21 -0.04 3.06 3.49 1h5wA1 TYR 27 HB3 0.18 -0.05 0.05 -0.04 2.98 3.12 1h5wA1 TYR 27 HD2 0.37 0.02 -0.04 -0.04 7.15 7.47 1h5wA1 TYR 27 HE2 0.21 -0.01 -0.08 -0.04 6.85 6.92 1h5wA1 LEU 28 H -0.19 0.65 -0.13 -0.55 8.37 8.15 1h5wA1 LEU 28 HA -0.13 0.02 0.38 -0.75 4.35 3.87 1h5wA1 LEU 28 HB2 -0.75 0.27 0.16 -0.04 1.64 1.27 1h5wA1 LEU 28 HB3 -0.28 0.01 0.08 -0.04 1.64 1.41 1h5wA1 LEU 28 HG -0.35 -0.02 -0.02 -0.04 1.64 1.21 1h5wA1 LEU 28 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 1h5wA1 LEU 28 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.65 1h5wA1 ASN 29 H -0.14 0.58 -0.07 -0.55 8.53 8.35 1h5wA1 ASN 29 HA -0.09 -0.00 0.42 -0.75 4.76 4.33 1h5wA1 ASN 29 HB2 -0.10 0.15 0.16 -0.04 2.88 3.05 1h5wA1 ASN 29 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 1h5wA1 ASN 29 HD21 -0.04 -0.09 0.03 -0.04 7.03 6.88 1h5wA1 ASN 29 HD22 -0.07 0.05 -0.01 -0.04 7.74 7.67 1h5wA1 TYR 30 H -0.04 0.52 -0.21 -0.55 8.29 8.01 1h5wA1 TYR 30 HA -0.09 0.01 0.45 -0.75 4.56 4.17 1h5wA1 TYR 30 HB2 -0.39 0.07 0.12 -0.04 3.06 2.82 1h5wA1 TYR 30 HB3 -0.10 0.05 0.18 -0.04 2.98 3.08 1h5wA1 TYR 30 HD2 0.10 -0.02 0.02 -0.04 7.15 7.21 1h5wA1 TYR 30 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1h5wA1 LEU 31 H 0.01 0.74 -0.04 -0.55 8.37 8.53 1h5wA1 LEU 31 HA -0.28 0.01 0.43 -0.75 4.35 3.76 1h5wA1 LEU 31 HB2 -0.09 0.14 0.19 -0.04 1.64 1.84 1h5wA1 LEU 31 HB3 -0.19 -0.07 0.04 -0.04 1.64 1.38 1h5wA1 LEU 31 HG 0.12 0.06 0.09 -0.04 1.64 1.87 1h5wA1 LEU 31 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1h5wA1 LEU 31 HD23 -0.49 -0.01 -0.01 -0.04 0.89 0.33 1h5wA1 GLN 32 H -0.20 0.56 -0.21 -0.55 8.47 8.08 1h5wA1 GLN 32 HA -0.59 0.00 0.48 -0.75 4.36 3.50 1h5wA1 GLN 32 HB2 -0.26 0.10 0.18 -0.04 2.15 2.13 1h5wA1 GLN 32 HB3 -0.78 -0.05 0.01 -0.04 2.02 1.17 1h5wA1 GLN 32 HG2 -0.25 -0.07 0.02 -0.04 2.40 2.06 1h5wA1 GLN 32 HG3 -0.18 0.11 0.03 -0.04 2.39 2.31 1h5wA1 GLN 32 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1h5wA1 GLN 32 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1h5wA1 SER 33 H -0.19 0.62 -0.08 -0.55 8.46 8.27 1h5wA1 SER 33 HA -0.08 -0.01 0.40 -0.75 4.49 4.04 1h5wA1 SER 33 HB2 0.04 -0.06 0.07 -0.04 3.95 3.95 1h5wA1 SER 33 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1h5wA1 LEU 34 H -0.20 0.41 -0.31 -0.55 8.37 7.73 1h5wA1 LEU 34 HA -0.09 0.04 0.47 -0.75 4.35 4.02 1h5wA1 LEU 34 HB2 -0.28 0.09 0.13 -0.04 1.64 1.54 1h5wA1 LEU 34 HB3 -0.22 -0.03 -0.03 -0.04 1.64 1.32 1h5wA1 LEU 34 HG -0.25 0.16 0.02 -0.04 1.64 1.53 1h5wA1 LEU 34 HD13 -0.38 -0.03 -0.06 -0.04 0.93 0.42 1h5wA1 LEU 34 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1h5wA1 ALA 35 H -0.35 0.54 -0.06 -0.55 8.40 7.99 1h5wA1 ALA 35 HA -0.32 0.05 0.50 -0.75 4.34 3.82 1h5wA1 ALA 35 HB3 -0.48 -0.00 0.14 -0.04 1.41 1.02 1h5wA1 TYR 36 H -0.40 0.73 -0.02 -0.55 8.29 8.05 1h5wA1 TYR 36 HA -0.11 0.00 0.31 -0.75 4.56 4.00 1h5wA1 TYR 36 HB2 -0.04 0.08 0.07 -0.04 3.06 3.12 1h5wA1 TYR 36 HB3 0.01 -0.08 0.02 -0.04 2.98 2.89 1h5wA1 TYR 36 HD2 -0.13 -0.03 -0.06 -0.04 7.15 6.89 1h5wA1 TYR 36 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.69 1h5wA1 GLN 37 H 0.00 0.31 -0.49 -0.55 8.47 7.75 1h5wA1 GLN 37 HA 0.11 0.14 0.76 -0.75 4.36 4.62 1h5wA1 GLN 37 HB2 0.06 -0.08 0.12 -0.04 2.15 2.21 1h5wA1 GLN 37 HB3 0.07 -0.05 0.05 -0.04 2.02 2.05 1h5wA1 GLN 37 HG2 0.02 -0.10 0.02 -0.04 2.40 2.31 1h5wA1 GLN 37 HG3 -0.03 0.21 0.13 -0.04 2.39 2.66 1h5wA1 GLN 37 HE21 -0.06 -0.13 -0.09 -0.04 6.97 6.65 1h5wA1 GLN 37 HE22 -0.09 0.45 0.04 -0.04 7.69 8.06 1h5wA1 LEU 38 H -0.07 0.46 -0.29 -0.55 8.37 7.92 1h5wA1 LEU 38 HA -0.15 -0.04 0.41 -0.75 4.35 3.82 1h5wA1 LEU 38 HB2 -0.32 0.15 0.22 -0.04 1.64 1.65 1h5wA1 LEU 38 HB3 -1.00 -0.07 0.01 -0.04 1.64 0.54 1h5wA1 LEU 38 HG -0.24 0.14 0.19 -0.04 1.64 1.69 1h5wA1 LEU 38 HD13 -0.30 -0.01 0.11 -0.04 0.93 0.69 1h5wA1 LEU 38 HD23 -0.14 -0.04 0.03 -0.04 0.89 0.70 1h5wA1 PHE 39 H 0.05 0.18 -0.13 -0.55 8.34 7.89 1h5wA1 PHE 39 HA -0.11 0.20 1.11 -0.75 4.62 5.06 1h5wA1 PHE 39 HB2 0.08 -0.02 -0.00 -0.04 3.15 3.16 1h5wA1 PHE 39 HB3 -0.28 -0.02 -0.04 -0.04 3.06 2.68 1h5wA1 PHE 39 HD2 -0.26 0.02 -0.17 -0.04 7.28 6.83 1h5wA1 PHE 39 HE2 -0.76 -0.00 -0.06 -0.04 7.38 6.52 1h5wA1 PHE 39 HZ -0.05 0.04 -0.02 -0.04 7.32 7.25 1h5wA1 GLU 40 H 0.01 0.73 0.30 -0.55 8.60 9.09 1h5wA1 GLU 40 HA 0.19 0.12 0.92 -0.75 4.29 4.77 1h5wA1 GLU 40 HB2 0.07 0.03 -0.08 -0.04 2.09 2.07 1h5wA1 GLU 40 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 1h5wA1 GLU 40 HG2 0.08 0.04 -0.28 -0.04 2.34 2.14 1h5wA1 GLU 40 HG3 0.10 -0.02 0.03 -0.04 2.34 2.42 1h5wA1 TRP 41 H 0.40 0.13 0.16 -0.55 7.97 8.11 1h5wA1 TRP 41 HA 0.01 0.32 1.08 -0.75 4.62 5.28 1h5wA1 TRP 41 HB2 0.04 -0.07 0.07 -0.04 3.23 3.22 1h5wA1 TRP 41 HB3 0.01 0.02 0.01 -0.04 3.23 3.23 1h5wA1 TRP 41 HD1 0.07 0.04 -0.15 -0.04 7.22 7.14 1h5wA1 TRP 41 HE1 0.02 0.03 -0.15 -0.04 10.20 10.06 1h5wA1 TRP 41 HE3 -0.06 0.04 -0.13 -0.04 7.59 7.39 1h5wA1 TRP 41 HZ2 -0.10 0.02 -0.12 -0.04 7.44 7.19 1h5wA1 TRP 41 HZ3 -0.15 -0.02 -0.16 -0.04 7.13 6.76 1h5wA1 TRP 41 HH2 -0.11 0.03 -0.09 -0.04 7.19 6.98 1h5wA1 GLU 42 H 0.16 0.75 0.39 -0.55 8.60 9.35 1h5wA1 GLU 42 HA 0.11 0.13 0.92 -0.75 4.29 4.70 1h5wA1 GLU 42 HB2 0.03 -0.00 0.01 -0.04 2.09 2.09 1h5wA1 GLU 42 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1h5wA1 GLU 42 HG2 0.05 -0.00 -0.07 -0.04 2.34 2.27 1h5wA1 GLU 42 HG3 0.05 0.02 -0.66 -0.04 2.34 1.71 1h5wA1 ASN 43 H 0.06 0.15 0.13 -0.55 8.53 8.33 1h5wA1 ASN 43 HA 0.03 0.04 0.28 -0.75 4.76 4.36 1h5wA1 ASN 43 HB2 0.03 0.24 -0.12 -0.04 2.88 2.99 1h5wA1 ASN 43 HB3 0.01 -0.09 0.04 -0.04 2.79 2.71 1h5wA1 ASN 43 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.87 1h5wA1 ASN 43 HD22 0.01 0.66 0.03 -0.04 7.74 8.40 1h5wA1 LEU 44 H 0.07 0.03 -0.22 -0.55 8.37 7.70 1h5wA1 LEU 44 HA 0.03 0.13 0.57 -0.75 4.35 4.33 1h5wA1 LEU 44 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.59 1h5wA1 LEU 44 HB3 0.02 0.10 -0.07 -0.04 1.64 1.65 1h5wA1 LEU 44 HG 0.20 -0.04 -0.24 -0.04 1.64 1.52 1h5wA1 LEU 44 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1h5wA1 LEU 44 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 1h5wA1 PRO 45 HA -0.05 0.13 0.42 -0.51 4.44 4.44 1h5wA1 PRO 45 HB2 -0.09 -0.07 0.03 -0.04 2.28 2.11 1h5wA1 PRO 45 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1h5wA1 PRO 45 HG2 -1.06 0.01 0.03 -0.04 2.03 0.97 1h5wA1 PRO 45 HG3 -0.48 0.10 0.06 -0.04 2.03 1.66 1h5wA1 PRO 45 HD2 0.04 0.05 0.13 -0.04 3.68 3.85 1h5wA1 PRO 45 HD3 -0.08 0.20 0.20 -0.04 3.65 3.93 1h5wA1 PRO 46 HA -0.01 0.13 0.40 -0.51 4.44 4.45 1h5wA1 PRO 46 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 1h5wA1 PRO 46 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 1h5wA1 PRO 46 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 1h5wA1 PRO 46 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1h5wA1 PRO 46 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1h5wA1 PRO 46 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 1h5wA1 THR 47 H -0.03 0.00 -0.62 -0.55 8.28 7.09 1h5wA1 THR 47 HA -0.07 0.15 0.71 -0.75 4.39 4.43 1h5wA1 THR 47 HB -0.11 0.08 0.15 -0.04 4.32 4.39 1h5wA1 THR 47 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1h5wA1 ILE 48 H -0.06 0.56 -0.25 -0.55 8.25 7.95 1h5wA1 ILE 48 HA -0.14 0.07 0.78 -0.75 4.18 4.14 1h5wA1 ILE 48 HB -0.04 0.12 -0.00 -0.04 1.89 1.93 1h5wA1 ILE 48 HG12 -0.15 -0.03 -0.24 -0.04 1.49 1.03 1h5wA1 ILE 48 HG13 -0.07 -0.02 -0.13 -0.04 1.21 0.95 1h5wA1 ILE 48 HG23 -0.06 -0.04 -0.34 -0.04 0.93 0.46 1h5wA1 ILE 48 HD13 -0.44 0.01 -0.35 -0.04 0.88 0.06 1h5wA1 ASN 49 H -0.08 0.17 0.10 -0.55 8.53 8.17 1h5wA1 ASN 49 HA -0.01 0.22 0.63 -0.75 4.76 4.85 1h5wA1 ASN 49 HB2 -0.07 0.14 0.09 -0.04 2.88 3.00 1h5wA1 ASN 49 HB3 0.01 -0.05 0.22 -0.04 2.79 2.93 1h5wA1 ASN 49 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1h5wA1 ASN 49 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 1h5wA1 PRO 50 HA -0.07 0.06 0.39 -0.51 4.44 4.31 1h5wA1 PRO 50 HB2 0.12 0.07 0.02 -0.04 2.28 2.45 1h5wA1 PRO 50 HB3 0.07 0.07 0.08 -0.04 2.02 2.19 1h5wA1 PRO 50 HG2 0.06 -0.08 0.13 -0.04 2.03 2.11 1h5wA1 PRO 50 HG3 0.06 0.11 0.10 -0.04 2.03 2.26 1h5wA1 PRO 50 HD2 0.02 0.06 0.30 -0.04 3.68 4.03 1h5wA1 PRO 50 HD3 0.02 0.42 0.22 -0.04 3.65 4.27 1h5wA1 SER 51 H 0.06 0.15 -0.12 -0.55 8.46 8.01 1h5wA1 SER 51 HA 0.07 0.17 0.43 -0.75 4.49 4.41 1h5wA1 SER 51 HB2 0.06 0.05 0.10 -0.04 3.95 4.12 1h5wA1 SER 51 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 1h5wA1 PHE 52 H 0.17 0.06 -0.21 -0.55 8.34 7.81 1h5wA1 PHE 52 HA -0.05 0.03 0.38 -0.75 4.62 4.24 1h5wA1 PHE 52 HB2 -0.03 -0.03 0.11 -0.04 3.15 3.16 1h5wA1 PHE 52 HB3 -0.05 0.14 0.14 -0.04 3.06 3.25 1h5wA1 PHE 52 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 1h5wA1 PHE 52 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 1h5wA1 PHE 52 HZ 0.03 -0.05 0.02 -0.04 7.32 7.28 1h5wA1 LEU 53 H 0.09 0.53 -0.18 -0.55 8.37 8.27 1h5wA1 LEU 53 HA -0.01 -0.01 0.31 -0.75 4.35 3.88 1h5wA1 LEU 53 HB2 -0.11 0.01 -0.01 -0.04 1.64 1.49 1h5wA1 LEU 53 HB3 -0.19 0.13 0.14 -0.04 1.64 1.67 1h5wA1 LEU 53 HG -0.35 0.01 -0.30 -0.04 1.64 0.95 1h5wA1 LEU 53 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.64 1h5wA1 LEU 53 HD23 -1.33 -0.00 -0.12 -0.04 0.89 -0.60 1h5wA1 GLU 54 H 0.01 0.62 -0.05 -0.55 8.60 8.63 1h5wA1 GLU 54 HA 0.11 0.00 0.46 -0.75 4.29 4.11 1h5wA1 GLU 54 HB2 0.17 0.10 0.22 -0.04 2.09 2.53 1h5wA1 GLU 54 HB3 0.32 0.06 0.07 -0.04 1.99 2.41 1h5wA1 GLU 54 HG2 0.40 -0.07 0.00 -0.04 2.34 2.63 1h5wA1 GLU 54 HG3 0.43 0.19 0.05 -0.04 2.34 2.97 1h5wA1 LYS 55 H -0.13 0.60 -0.07 -0.55 8.42 8.26 1h5wA1 LYS 55 HA -0.56 0.00 0.43 -0.75 4.32 3.44 1h5wA1 LYS 55 HB2 -0.35 0.07 0.19 -0.04 1.87 1.74 1h5wA1 LYS 55 HB3 -0.47 -0.07 -0.01 -0.04 1.79 1.20 1h5wA1 LYS 55 HG2 -1.08 -0.04 0.05 -0.04 1.46 0.34 1h5wA1 LYS 55 HG3 -0.28 0.20 0.06 -0.04 1.46 1.41 1h5wA1 LYS 55 HD2 -0.15 -0.04 -0.07 -0.04 1.69 1.40 1h5wA1 LYS 55 HD3 -0.28 -0.03 -0.02 -0.04 1.68 1.31 1h5wA1 LYS 55 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 1h5wA1 LYS 55 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.83 1h5wA1 SER 56 H -0.32 0.64 -0.16 -0.55 8.46 8.07 1h5wA1 SER 56 HA -0.16 -0.04 0.42 -0.75 4.49 3.95 1h5wA1 SER 56 HB2 -0.16 0.17 0.09 -0.04 3.95 4.00 1h5wA1 SER 56 HB3 0.05 -0.03 -0.00 -0.04 3.93 3.91 1h5wA1 ILE 57 H -0.04 0.49 -0.19 -0.55 8.25 7.96 1h5wA1 ILE 57 HA 0.04 -0.03 0.20 -0.75 4.18 3.64 1h5wA1 ILE 57 HB -0.02 0.10 0.05 -0.04 1.89 1.99 1h5wA1 ILE 57 HG12 0.05 -0.03 -0.16 -0.04 1.49 1.30 1h5wA1 ILE 57 HG13 -0.01 0.19 -0.02 -0.04 1.21 1.33 1h5wA1 ILE 57 HG23 0.04 -0.00 -0.34 -0.04 0.93 0.59 1h5wA1 ILE 57 HD13 0.06 -0.02 -0.20 -0.04 0.88 0.68 1h5wA1 HIS 58 H 0.07 0.58 -0.17 -0.55 8.41 8.34 1h5wA1 HIS 58 HA 0.18 0.06 0.51 -0.75 4.63 4.63 1h5wA1 HIS 58 HB2 0.14 0.16 0.19 -0.04 3.26 3.71 1h5wA1 HIS 58 HB3 0.23 -0.15 0.01 -0.04 3.20 3.25 1h5wA1 HIS 58 HD2 0.21 0.09 -0.07 -0.04 6.97 7.15 1h5wA1 HIS 58 HE1 -0.10 0.02 0.03 -0.04 7.75 7.65 1h5wA1 GLN 59 H -0.08 0.71 0.04 -0.55 8.47 8.59 1h5wA1 GLN 59 HA -0.08 -0.08 0.62 -0.75 4.36 4.06 1h5wA1 GLN 59 HB2 -0.64 0.13 0.18 -0.04 2.15 1.78 1h5wA1 GLN 59 HB3 -0.88 -0.04 0.03 -0.04 2.02 1.08 1h5wA1 GLN 59 HG2 -0.11 -0.08 0.07 -0.04 2.40 2.24 1h5wA1 GLN 59 HG3 -0.04 -0.01 0.08 -0.04 2.39 2.38 1h5wA1 GLN 59 HE21 -0.22 -0.03 -0.02 -0.04 6.97 6.65 1h5wA1 GLN 59 HE22 -0.16 -0.01 0.01 -0.04 7.69 7.49 1h5wA1 PHE 60 H -0.15 0.67 0.05 -0.55 8.34 8.36 1h5wA1 PHE 60 HA -0.02 0.17 1.04 -0.75 4.62 5.05 1h5wA1 PHE 60 HB2 -0.35 0.23 0.20 -0.04 3.15 3.19 1h5wA1 PHE 60 HB3 -0.36 -0.04 0.19 -0.04 3.06 2.80 1h5wA1 PHE 60 HD2 -0.11 0.08 0.10 -0.04 7.28 7.30 1h5wA1 PHE 60 HE2 -0.09 -0.03 0.02 -0.04 7.38 7.23 1h5wA1 PHE 60 HZ -0.03 -0.03 0.01 -0.04 7.32 7.22 1h5wA1 GLY 61 H 0.10 0.35 -0.08 -0.55 8.43 8.24 1h5wA1 GLY 61 HA2 0.24 0.07 -0.00 -0.51 4.01 3.81 1h5wA1 GLY 61 HA3 0.34 0.37 0.53 -0.51 4.01 4.74 1h5wA1 TYR 62 H -0.09 0.24 -0.08 -0.55 8.29 7.81 1h5wA1 TYR 62 HA 0.06 0.20 0.60 -0.75 4.56 4.66 1h5wA1 TYR 62 HB2 -0.24 -0.04 -0.04 -0.04 3.06 2.69 1h5wA1 TYR 62 HB3 0.07 0.08 -0.02 -0.04 2.98 3.07 1h5wA1 TYR 62 HD2 0.22 0.02 -0.39 -0.04 7.15 6.96 1h5wA1 TYR 62 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 1h5wA1 VAL 63 H 0.12 0.51 0.30 -0.55 8.24 8.62 1h5wA1 VAL 63 HA 0.12 0.12 0.60 -0.75 4.13 4.21 1h5wA1 VAL 63 HB 0.02 0.00 -0.26 -0.04 2.12 1.85 1h5wA1 VAL 63 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1h5wA1 VAL 63 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 1h5wA1 GLY 64 H 0.03 0.67 0.28 -0.55 8.43 8.86 1h5wA1 GLY 64 HA2 -0.28 0.15 0.83 -0.51 4.01 4.20 1h5wA1 GLY 64 HA3 -0.79 0.01 0.30 -0.51 4.01 3.01 1h5wA1 PHE 65 H 0.11 0.81 0.35 -0.55 8.34 9.06 1h5wA1 PHE 65 HA -0.05 0.16 0.86 -0.75 4.62 4.84 1h5wA1 PHE 65 HB2 -0.06 0.00 -0.09 -0.04 3.15 2.96 1h5wA1 PHE 65 HB3 0.04 -0.04 0.17 -0.04 3.06 3.19 1h5wA1 PHE 65 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.07 1h5wA1 PHE 65 HE2 -0.17 -0.00 -0.12 -0.04 7.38 7.05 1h5wA1 PHE 65 HZ -0.31 0.00 -0.07 -0.04 7.32 6.90 1h5wA1 TYR 66 H -0.33 0.65 0.20 -0.55 8.29 8.25 1h5wA1 TYR 66 HA -0.19 0.15 0.90 -0.75 4.56 4.67 1h5wA1 TYR 66 HB2 -1.45 -0.03 -0.30 -0.04 3.06 1.25 1h5wA1 TYR 66 HB3 -0.48 0.04 -0.10 -0.04 2.98 2.40 1h5wA1 TYR 66 HD2 -0.34 0.00 -0.33 -0.04 7.15 6.44 1h5wA1 TYR 66 HE2 -0.02 0.05 -0.23 -0.04 6.85 6.61 1h5wA1 LYS 67 H -0.50 0.29 0.02 -0.55 8.42 7.68 1h5wA1 LYS 67 HA -0.88 0.01 0.43 -0.75 4.32 3.12 1h5wA1 LYS 67 HB2 -1.41 0.02 0.04 -0.04 1.87 0.48 1h5wA1 LYS 67 HB3 -0.66 0.04 0.15 -0.04 1.79 1.29 1h5wA1 LYS 67 HG2 -0.75 0.03 -0.27 -0.04 1.46 0.43 1h5wA1 LYS 67 HG3 -1.80 -0.08 -0.03 -0.04 1.46 -0.49 1h5wA1 LYS 67 HD2 -0.66 0.04 0.01 -0.04 1.69 1.04 1h5wA1 LYS 67 HD3 -0.34 -0.01 -0.01 -0.04 1.68 1.28 1h5wA1 LYS 67 HE2 -0.37 -0.00 -0.06 -0.04 2.99 2.51 1h5wA1 LYS 67 HE3 -0.50 -0.02 -0.01 -0.04 2.99 2.42 1h5wA1 ASP 68 H -0.58 0.47 -0.33 -0.55 8.40 7.42 1h5wA1 ASP 68 HA -0.57 0.17 0.48 -0.75 4.63 3.95 1h5wA1 ASP 68 HB2 -0.00 0.07 -0.07 -0.04 2.71 2.67 1h5wA1 ASP 68 HB3 -0.15 0.09 0.01 -0.04 2.70 2.62 1h5wA1 PRO 69 HA -0.15 0.09 0.33 -0.51 4.44 4.20 1h5wA1 PRO 69 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 1h5wA1 PRO 69 HB3 -0.04 0.04 0.09 -0.04 2.02 2.06 1h5wA1 PRO 69 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1h5wA1 PRO 69 HG3 -0.06 0.07 0.12 -0.04 2.03 2.12 1h5wA1 PRO 69 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 1h5wA1 PRO 69 HD3 -0.18 0.29 0.30 -0.04 3.65 4.01 1h5wA1 VAL 70 H -0.04 -0.01 -0.34 -0.55 8.24 7.29 1h5wA1 VAL 70 HA -0.05 0.22 0.84 -0.75 4.13 4.38 1h5wA1 VAL 70 HB 0.00 -0.07 0.10 -0.04 2.12 2.11 1h5wA1 VAL 70 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 1h5wA1 VAL 70 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1h5wA1 ILE 71 H -0.04 0.01 0.00 -0.55 8.25 7.68 1h5wA1 ILE 71 HA -0.07 0.17 0.67 -0.75 4.18 4.19 1h5wA1 ILE 71 HB -0.09 0.04 0.13 -0.04 1.89 1.94 1h5wA1 ILE 71 HG12 0.03 -0.17 0.04 -0.04 1.49 1.35 1h5wA1 ILE 71 HG13 -0.12 0.27 -0.18 -0.04 1.21 1.14 1h5wA1 ILE 71 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1h5wA1 ILE 71 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1h5wA1 SER 72 H -0.19 0.38 -0.36 -0.55 8.46 7.74 1h5wA1 SER 72 HA -0.39 0.08 0.20 -0.75 4.49 3.62 1h5wA1 SER 72 HB2 -0.17 0.02 -0.26 -0.04 3.95 3.50 1h5wA1 SER 72 HB3 -0.15 0.27 0.14 -0.04 3.93 4.16 1h5wA1 TYR 73 H -0.53 0.07 0.11 -0.55 8.29 7.39 1h5wA1 TYR 73 HA -0.51 0.08 0.39 -0.75 4.56 3.77 1h5wA1 TYR 73 HB2 -0.26 -0.07 0.04 -0.04 3.06 2.73 1h5wA1 TYR 73 HB3 -0.51 0.01 -0.11 -0.04 2.98 2.32 1h5wA1 TYR 73 HD2 -0.36 -0.02 -0.07 -0.04 7.15 6.66 1h5wA1 TYR 73 HE2 -0.74 0.03 -0.01 -0.04 6.85 6.08 1h5wA1 ILE 74 H -0.42 0.52 0.30 -0.55 8.25 8.10 1h5wA1 ILE 74 HA -0.30 0.16 0.68 -0.75 4.18 3.97 1h5wA1 ILE 74 HB -0.33 0.18 -0.17 -0.04 1.89 1.53 1h5wA1 ILE 74 HG12 -0.38 0.02 -0.47 -0.04 1.49 0.61 1h5wA1 ILE 74 HG13 -0.36 0.02 0.07 -0.04 1.21 0.90 1h5wA1 ILE 74 HG23 -0.33 -0.02 -0.08 -0.04 0.93 0.47 1h5wA1 ILE 74 HD13 -0.90 -0.02 -0.11 -0.04 0.88 -0.19 1h5wA1 ALA 75 H -0.24 0.19 0.15 -0.55 8.40 7.96 1h5wA1 ALA 75 HA -0.13 0.39 0.92 -0.75 4.34 4.77 1h5wA1 ALA 75 HB3 0.03 -0.02 0.07 -0.04 1.41 1.44 1h5wA1 CYS 76 H 0.01 0.51 0.23 -0.55 8.50 8.69 1h5wA1 CYS 76 HA 0.17 0.16 0.93 -0.75 4.58 5.08 1h5wA1 CYS 76 HB2 0.32 0.07 -0.10 -0.04 2.97 3.21 1h5wA1 CYS 76 HB3 -0.08 0.04 -0.29 -0.04 2.97 2.59 1h5wA1 ASN 77 H 0.22 0.17 0.16 -0.55 8.53 8.53 1h5wA1 ASN 77 HA 0.16 0.11 0.81 -0.75 4.76 5.09 1h5wA1 ASN 77 HB2 -0.04 0.01 0.15 -0.04 2.88 2.96 1h5wA1 ASN 77 HB3 -0.51 0.07 0.12 -0.04 2.79 2.42 1h5wA1 ASN 77 HD21 -0.15 0.01 -0.00 -0.04 7.03 6.85 1h5wA1 ASN 77 HD22 0.27 -0.01 0.05 -0.04 7.74 8.01 1h5wA1 GLY 78 H -0.01 0.34 0.20 -0.55 8.43 8.41 1h5wA1 GLY 78 HA2 -0.13 0.06 0.52 -0.51 4.01 3.94 1h5wA1 GLY 78 HA3 -0.24 0.06 0.31 -0.51 4.01 3.63 1h5wA1 ALA 79 H -0.36 0.44 0.24 -0.55 8.40 8.17 1h5wA1 ALA 79 HA -0.13 0.21 0.95 -0.75 4.34 4.62 1h5wA1 ALA 79 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 1h5wA1 LEU 80 H -0.14 0.21 0.18 -0.55 8.37 8.07 1h5wA1 LEU 80 HA -0.25 0.11 0.72 -0.75 4.35 4.17 1h5wA1 LEU 80 HB2 -0.16 0.02 0.19 -0.04 1.64 1.65 1h5wA1 LEU 80 HB3 -0.12 -0.01 0.04 -0.04 1.64 1.52 1h5wA1 LEU 80 HG -0.65 0.01 -0.04 -0.04 1.64 0.92 1h5wA1 LEU 80 HD13 -0.42 0.01 -0.02 -0.04 0.93 0.46 1h5wA1 LEU 80 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1h5wA1 SER 81 H -0.13 0.80 0.34 -0.55 8.46 8.93 1h5wA1 SER 81 HA -0.06 0.21 0.74 -0.75 4.49 4.62 1h5wA1 SER 81 HB2 -0.10 0.05 -0.26 -0.04 3.95 3.59 1h5wA1 SER 81 HB3 -0.10 -0.00 -0.09 -0.04 3.93 3.69 1h5wA1 GLY 82 H -0.04 0.13 0.11 -0.55 8.43 8.08 1h5wA1 GLY 82 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1h5wA1 GLY 82 HA3 -0.02 0.05 0.62 -0.51 4.01 4.15 1h5wA1 GLN 83 H -0.00 0.14 0.10 -0.55 8.47 8.16 1h5wA1 GLN 83 HA -0.01 0.09 0.67 -0.75 4.36 4.36 1h5wA1 GLN 83 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 1h5wA1 GLN 83 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 1h5wA1 GLN 83 HG2 -0.00 0.03 -0.02 -0.04 2.40 2.36 1h5wA1 GLN 83 HG3 -0.00 -0.11 0.05 -0.04 2.39 2.29 1h5wA1 GLN 83 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1h5wA1 GLN 83 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1h5wA1 ARG 84 H -0.01 0.11 0.09 -0.55 8.46 8.10 1h5wA1 ARG 84 HA 0.00 0.37 0.29 -0.75 4.34 4.25 1h5wA1 ARG 84 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 1h5wA1 ARG 84 HB3 0.00 -0.11 -0.06 -0.04 1.80 1.60 1h5wA1 ARG 84 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1h5wA1 ARG 84 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.58 1h5wA1 ARG 84 HD2 -0.01 0.26 -0.38 -0.04 3.22 3.05 1h5wA1 ARG 84 HD3 -0.01 0.01 -0.58 -0.04 3.22 2.60 1h5wA1 ASP 85 H 0.02 0.23 0.18 -0.55 8.40 8.28 1h5wA1 ASP 85 HA 0.01 0.23 0.64 -0.75 4.63 4.76 1h5wA1 ASP 85 HB2 0.12 -0.09 0.20 -0.04 2.71 2.90 1h5wA1 ASP 85 HB3 0.08 0.16 0.08 -0.04 2.70 2.97 1h5wA1 VAL 86 H -0.11 0.18 0.15 -0.55 8.24 7.91 1h5wA1 VAL 86 HA -0.12 0.14 0.39 -0.75 4.13 3.79 1h5wA1 VAL 86 HB -0.34 0.04 0.11 -0.04 2.12 1.90 1h5wA1 VAL 86 HG13 -0.15 0.01 0.07 -0.04 0.97 0.86 1h5wA1 VAL 86 HG23 -0.84 0.00 -0.02 -0.04 0.95 0.05 1h5wA1 TYR 87 H -0.03 -0.06 -0.53 -0.55 8.29 7.12 1h5wA1 TYR 87 HA 0.00 0.26 0.81 -0.75 4.56 4.88 1h5wA1 TYR 87 HB2 0.04 -0.06 0.00 -0.04 3.06 3.00 1h5wA1 TYR 87 HB3 -0.00 0.07 0.13 -0.04 2.98 3.14 1h5wA1 TYR 87 HD2 0.12 0.06 -0.03 -0.04 7.15 7.26 1h5wA1 TYR 87 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1h5wA1 ASN 88 H 0.03 0.56 -0.33 -0.55 8.53 8.24 1h5wA1 ASN 88 HA 0.01 0.05 0.24 -0.75 4.76 4.31 1h5wA1 ASN 88 HB2 0.02 -0.02 -0.22 -0.04 2.88 2.62 1h5wA1 ASN 88 HB3 0.01 0.19 0.03 -0.04 2.79 2.99 1h5wA1 ASN 88 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 1h5wA1 ASN 88 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 1h5wA1 GLN 89 H 0.05 -0.16 -0.30 -0.55 8.47 7.51 1h5wA1 GLN 89 HA -0.01 0.20 0.62 -0.75 4.36 4.41 1h5wA1 GLN 89 HB2 0.01 -0.11 -0.04 -0.04 2.15 1.97 1h5wA1 GLN 89 HB3 0.00 0.10 0.03 -0.04 2.02 2.11 1h5wA1 GLN 89 HG2 -0.02 0.11 -0.07 -0.04 2.40 2.39 1h5wA1 GLN 89 HG3 0.11 -0.11 -0.22 -0.04 2.39 2.13 1h5wA1 GLN 89 HE21 -0.15 0.04 0.02 -0.04 6.97 6.84 1h5wA1 GLN 89 HE22 -0.04 0.04 0.00 -0.04 7.69 7.65 1h5wA1 ALA 90 H 0.03 0.13 0.11 -0.55 8.40 8.13 1h5wA1 ALA 90 HA -0.01 0.11 0.37 -0.75 4.34 4.06 1h5wA1 ALA 90 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1h5wA1 THR 91 H -0.01 0.31 0.18 -0.55 8.28 8.21 1h5wA1 THR 91 HA 0.02 0.24 0.96 -0.75 4.39 4.86 1h5wA1 THR 91 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 1h5wA1 THR 91 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 1h5wA1 VAL 92 H -0.02 0.46 0.14 -0.55 8.24 8.27 1h5wA1 VAL 92 HA -0.04 0.28 0.90 -0.75 4.13 4.52 1h5wA1 VAL 92 HB -0.06 -0.13 -0.39 -0.04 2.12 1.51 1h5wA1 VAL 92 HG13 -0.09 0.00 -0.30 -0.04 0.97 0.54 1h5wA1 VAL 92 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.63 1h5wA1 PHE 93 H -0.29 0.76 0.24 -0.55 8.34 8.50 1h5wA1 PHE 93 HA -0.26 0.24 0.91 -0.75 4.62 4.76 1h5wA1 PHE 93 HB2 -0.49 -0.00 -0.19 -0.04 3.15 2.43 1h5wA1 PHE 93 HB3 -1.90 -0.03 -0.01 -0.04 3.06 1.08 1h5wA1 PHE 93 HD2 -0.22 -0.03 -0.35 -0.04 7.28 6.64 1h5wA1 PHE 93 HE2 0.18 0.02 -0.48 -0.04 7.38 7.06 1h5wA1 PHE 93 HZ 0.12 -0.03 -0.11 -0.04 7.32 7.27 1h5wA1 ARG 94 H -0.59 0.67 0.15 -0.55 8.46 8.13 1h5wA1 ARG 94 HA -0.15 0.22 1.04 -0.75 4.34 4.69 1h5wA1 ARG 94 HB2 -0.16 -0.03 -0.08 -0.04 1.90 1.59 1h5wA1 ARG 94 HB3 -0.21 -0.04 0.18 -0.04 1.80 1.70 1h5wA1 ARG 94 HG2 -0.10 -0.02 -0.17 -0.04 1.67 1.34 1h5wA1 ARG 94 HG3 -0.09 0.04 -0.14 -0.04 1.67 1.44 1h5wA1 ARG 94 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.05 1h5wA1 ARG 94 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.02 1h5wA1 ALA 95 H 0.09 0.63 0.12 -0.55 8.40 8.69 1h5wA1 ALA 95 HA 0.26 0.08 0.31 -0.75 4.34 4.23 1h5wA1 ALA 95 HB3 0.38 -0.04 -0.02 -0.04 1.41 1.69 1h5wA1 ALA 96 H 0.00 0.19 0.54 -0.55 8.40 8.59 1h5wA1 ALA 96 HA -0.01 0.10 0.95 -0.75 4.34 4.63 1h5wA1 ALA 96 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.42 1h5wA1 SER 97 H 0.02 0.37 0.27 -0.55 8.46 8.58 1h5wA1 SER 97 HA 0.05 0.12 0.64 -0.75 4.49 4.54 1h5wA1 SER 97 HB2 0.12 0.13 -0.06 -0.04 3.95 4.11 1h5wA1 SER 97 HB3 0.16 0.24 0.14 -0.04 3.93 4.44 1h5wA1 PRO 98 HA 0.02 0.12 0.46 -0.51 4.44 4.52 1h5wA1 PRO 98 HB2 0.02 0.04 0.08 -0.04 2.28 2.39 1h5wA1 PRO 98 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1h5wA1 PRO 98 HG2 0.04 0.04 0.00 -0.04 2.03 2.07 1h5wA1 PRO 98 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1h5wA1 PRO 98 HD2 0.06 0.10 0.25 -0.04 3.68 4.06 1h5wA1 PRO 98 HD3 0.04 0.15 0.16 -0.04 3.65 3.95 1h5wA1 VAL 99 H 0.07 -0.09 -0.48 -0.55 8.24 7.18 1h5wA1 VAL 99 HA 0.04 0.23 0.90 -0.75 4.13 4.54 1h5wA1 VAL 99 HB 0.05 -0.01 -0.02 -0.04 2.12 2.09 1h5wA1 VAL 99 HG13 0.02 0.00 0.01 -0.04 0.97 0.97 1h5wA1 VAL 99 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 1h5wA1 TYR 100 H 0.13 -0.01 -0.11 -0.55 8.29 7.74 1h5wA1 TYR 100 HA 0.01 0.17 0.79 -0.75 4.56 4.77 1h5wA1 TYR 100 HB2 -0.01 0.03 -0.20 -0.04 3.06 2.84 1h5wA1 TYR 100 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.88 1h5wA1 TYR 100 HD2 0.05 0.01 -0.14 -0.04 7.15 7.03 1h5wA1 TYR 100 HE2 0.10 -0.04 -0.14 -0.04 6.85 6.73 1h5wA1 GLN 101 H -0.48 0.25 0.10 -0.55 8.47 7.78 1h5wA1 GLN 101 HA -0.14 0.50 0.88 -0.75 4.36 4.84 1h5wA1 GLN 101 HB2 -0.10 -0.03 -0.01 -0.04 2.15 1.96 1h5wA1 GLN 101 HB3 -0.07 0.05 0.04 -0.04 2.02 2.01 1h5wA1 GLN 101 HG2 -0.06 0.00 -0.06 -0.04 2.40 2.24 1h5wA1 GLN 101 HG3 -0.08 -0.03 -0.19 -0.04 2.39 2.04 1h5wA1 GLN 101 HE21 -0.11 -0.02 0.08 -0.04 6.97 6.89 1h5wA1 GLN 101 HE22 -0.11 0.02 0.03 -0.04 7.69 7.60 1h5wA1 LYS 102 H -0.12 0.46 0.21 -0.55 8.42 8.41 1h5wA1 LYS 102 HA -0.11 0.05 0.50 -0.75 4.32 4.01 1h5wA1 LYS 102 HB2 -0.30 0.16 -0.03 -0.04 1.87 1.66 1h5wA1 LYS 102 HB3 -0.17 -0.07 -0.21 -0.04 1.79 1.30 1h5wA1 LYS 102 HG2 0.07 -0.04 -0.16 -0.04 1.46 1.29 1h5wA1 LYS 102 HG3 0.06 0.02 -0.46 -0.04 1.46 1.05 1h5wA1 LYS 102 HD2 -0.00 -0.12 0.17 -0.04 1.69 1.69 1h5wA1 LYS 102 HD3 0.04 -0.02 0.07 -0.04 1.68 1.72 1h5wA1 LYS 102 HE2 0.22 -0.06 -0.02 -0.04 2.99 3.09 1h5wA1 LYS 102 HE3 0.02 0.27 0.02 -0.04 2.99 3.27 1h5wA1 GLU 103 H -0.02 0.22 0.19 -0.55 8.60 8.44 1h5wA1 GLU 103 HA -0.12 0.37 1.16 -0.75 4.29 4.94 1h5wA1 GLU 103 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1h5wA1 GLU 103 HB3 -0.07 0.01 -0.03 -0.04 1.99 1.86 1h5wA1 GLU 103 HG2 -0.09 0.01 -0.05 -0.04 2.34 2.16 1h5wA1 GLU 103 HG3 -0.06 -0.05 -0.18 -0.04 2.34 2.01 1h5wA1 PHE 104 H -0.41 0.53 0.32 -0.55 8.34 8.23 1h5wA1 PHE 104 HA -0.05 0.13 0.71 -0.75 4.62 4.65 1h5wA1 PHE 104 HB2 -0.14 0.18 0.13 -0.04 3.15 3.28 1h5wA1 PHE 104 HB3 -0.55 0.07 -0.17 -0.04 3.06 2.37 1h5wA1 PHE 104 HD2 -0.25 0.08 -0.39 -0.04 7.28 6.68 1h5wA1 PHE 104 HE2 -0.06 -0.02 -0.28 -0.04 7.38 6.99 1h5wA1 PHE 104 HZ -0.63 -0.05 -0.24 -0.04 7.32 6.35 1h5wA1 LYS 105 H 0.19 0.22 0.19 -0.55 8.42 8.47 1h5wA1 LYS 105 HA 0.08 0.20 0.73 -0.75 4.32 4.57 1h5wA1 LYS 105 HB2 0.14 0.00 0.06 -0.04 1.87 2.03 1h5wA1 LYS 105 HB3 0.11 0.09 0.08 -0.04 1.79 2.03 1h5wA1 LYS 105 HG2 0.06 0.00 0.04 -0.04 1.46 1.53 1h5wA1 LYS 105 HG3 0.08 -0.07 0.05 -0.04 1.46 1.49 1h5wA1 LYS 105 HD2 0.07 0.02 -0.00 -0.04 1.69 1.74 1h5wA1 LYS 105 HD3 0.06 -0.04 -0.00 -0.04 1.68 1.65 1h5wA1 LYS 105 HE2 0.09 0.00 -0.01 -0.04 2.99 3.03 1h5wA1 LYS 105 HE3 0.10 0.02 -0.08 -0.04 2.99 2.99 1h5wA1 LEU 106 H 0.10 0.60 0.20 -0.55 8.37 8.72 1h5wA1 LEU 106 HA 0.25 0.19 0.80 -0.75 4.35 4.84 1h5wA1 LEU 106 HB2 0.07 0.03 -0.06 -0.04 1.64 1.64 1h5wA1 LEU 106 HB3 0.10 0.04 -0.15 -0.04 1.64 1.58 1h5wA1 LEU 106 HG 0.07 -0.06 -0.55 -0.04 1.64 1.06 1h5wA1 LEU 106 HD13 0.09 -0.01 -0.45 -0.04 0.93 0.52 1h5wA1 LEU 106 HD23 0.24 -0.01 -0.40 -0.04 0.89 0.68 1h5wA1 TYR 107 H 0.24 0.73 0.30 -0.55 8.29 9.02 1h5wA1 TYR 107 HA 0.01 0.06 0.64 -0.75 4.56 4.51 1h5wA1 TYR 107 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 1h5wA1 TYR 107 HB3 -0.02 0.05 0.13 -0.04 2.98 3.11 1h5wA1 TYR 107 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.02 1h5wA1 TYR 107 HE2 -0.01 0.12 -0.19 -0.04 6.85 6.73 1h5wA1 ASN 108 H -0.25 0.09 0.23 -0.55 8.53 8.06 1h5wA1 ASN 108 HA -0.40 0.24 0.94 -0.75 4.76 4.78 1h5wA1 ASN 108 HB2 -0.63 -0.01 0.05 -0.04 2.88 2.25 1h5wA1 ASN 108 HB3 -0.75 -0.06 0.03 -0.04 2.79 1.97 1h5wA1 ASN 108 HD21 -0.04 0.34 -0.04 -0.04 7.03 7.25 1h5wA1 ASN 108 HD22 -0.13 -0.06 -0.05 -0.04 7.74 7.46 1h5wA1 TYR 109 H -0.31 0.14 0.13 -0.55 8.29 7.69 1h5wA1 TYR 109 HA -0.16 0.22 1.05 -0.75 4.56 4.92 1h5wA1 TYR 109 HB2 -0.01 0.00 0.12 -0.04 3.06 3.13 1h5wA1 TYR 109 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.90 1h5wA1 TYR 109 HD2 0.00 0.04 0.03 -0.04 7.15 7.18 1h5wA1 TYR 109 HE2 0.11 0.01 -0.01 -0.04 6.85 6.92 1h5wA1 ARG 110 H 0.07 0.18 0.09 -0.55 8.46 8.25 1h5wA1 ARG 110 HA 0.30 0.12 0.25 -0.75 4.34 4.26 1h5wA1 ARG 110 HB2 0.08 0.04 0.12 -0.04 1.90 2.10 1h5wA1 ARG 110 HB3 0.09 -0.11 0.12 -0.04 1.80 1.86 1h5wA1 ARG 110 HG2 0.10 0.04 -0.22 -0.04 1.67 1.55 1h5wA1 ARG 110 HG3 0.11 0.05 -0.00 -0.04 1.67 1.78 1h5wA1 ARG 110 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 1h5wA1 ARG 110 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 1h5wA1 ASP 111 H 0.11 0.00 -0.13 -0.55 8.40 7.84 1h5wA1 ASP 111 HA 0.09 0.17 0.59 -0.75 4.63 4.72 1h5wA1 ASP 111 HB2 0.05 -0.05 0.05 -0.04 2.71 2.72 1h5wA1 ASP 111 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1h5wA1 MET 112 H 0.18 -0.02 -0.26 -0.55 8.47 7.81 1h5wA1 MET 112 HA 0.11 0.11 0.50 -0.75 4.52 4.48 1h5wA1 MET 112 HB2 0.26 -0.08 0.20 -0.04 2.15 2.50 1h5wA1 MET 112 HB3 0.17 0.03 0.19 -0.04 2.03 2.38 1h5wA1 MET 112 HG2 0.08 -0.10 0.02 -0.04 2.63 2.59 1h5wA1 MET 112 HG3 0.14 -0.02 0.05 -0.04 2.56 2.69 1h5wA1 MET 112 HE3 0.06 -0.00 0.01 -0.04 2.10 2.13 1h5wA1 LYS 113 H 0.12 0.58 -0.26 -0.55 8.42 8.31 1h5wA1 LYS 113 HA 0.17 0.08 0.67 -0.75 4.32 4.48 1h5wA1 LYS 113 HB2 0.07 0.16 0.01 -0.04 1.87 2.07 1h5wA1 LYS 113 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 1h5wA1 LYS 113 HG2 -0.06 -0.06 -0.13 -0.04 1.46 1.16 1h5wA1 LYS 113 HG3 -0.26 -0.03 0.06 -0.04 1.46 1.20 1h5wA1 LYS 113 HD2 -0.06 -0.07 -0.00 -0.04 1.69 1.52 1h5wA1 LYS 113 HD3 -0.17 0.07 0.04 -0.04 1.68 1.58 1h5wA1 LYS 113 HE2 -0.46 -0.06 -0.06 -0.04 2.99 2.37 1h5wA1 LYS 113 HE3 -0.03 0.11 0.03 -0.04 2.99 3.06 1h5wA1 GLU 114 H 0.03 0.28 0.20 -0.55 8.60 8.57 1h5wA1 GLU 114 HA 0.04 0.09 0.65 -0.75 4.29 4.31 1h5wA1 GLU 114 HB2 0.08 -0.01 -0.07 -0.04 2.09 2.06 1h5wA1 GLU 114 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 1h5wA1 GLU 114 HG2 0.06 0.11 -0.07 -0.04 2.34 2.40 1h5wA1 GLU 114 HG3 0.09 -0.00 -0.76 -0.04 2.34 1.63 1h5wA1 GLU 115 H 0.04 0.10 0.15 -0.55 8.60 8.34 1h5wA1 GLU 115 HA 0.03 0.11 0.55 -0.75 4.29 4.23 1h5wA1 GLU 115 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 1h5wA1 GLU 115 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 1h5wA1 GLU 115 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 1h5wA1 GLU 115 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1h5wA1 ASP 116 H 0.07 0.15 0.22 -0.55 8.40 8.29 1h5wA1 ASP 116 HA 0.13 0.07 0.39 -0.75 4.63 4.46 1h5wA1 ASP 116 HB2 0.09 -0.07 -0.11 -0.04 2.71 2.58 1h5wA1 ASP 116 HB3 0.12 0.18 0.13 -0.04 2.70 3.08 1h5wA1 MET 117 H 0.13 0.15 -0.16 -0.55 8.47 8.05 1h5wA1 MET 117 HA 0.28 0.12 1.03 -0.75 4.52 5.20 1h5wA1 MET 117 HB2 0.21 0.16 -0.09 -0.04 2.15 2.39 1h5wA1 MET 117 HB3 0.16 -0.10 -0.12 -0.04 2.03 1.93 1h5wA1 MET 117 HG2 0.07 0.37 0.05 -0.04 2.63 3.08 1h5wA1 MET 117 HG3 0.04 -0.03 -0.07 -0.04 2.56 2.46 1h5wA1 MET 117 HE3 0.12 -0.13 0.17 -0.04 2.10 2.21 1h5wA1 GLY 118 H 0.42 0.65 0.25 -0.55 8.43 9.22 1h5wA1 GLY 118 HA2 0.28 0.17 0.98 -0.51 4.01 4.93 1h5wA1 GLY 118 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1h5wA1 VAL 119 H 0.26 0.74 0.36 -0.55 8.24 9.05 1h5wA1 VAL 119 HA 0.17 0.14 0.95 -0.75 4.13 4.64 1h5wA1 VAL 119 HB 0.18 -0.03 0.03 -0.04 2.12 2.26 1h5wA1 VAL 119 HG13 0.07 0.04 -0.10 -0.04 0.97 0.93 1h5wA1 VAL 119 HG23 0.13 0.01 -0.29 -0.04 0.95 0.76 1h5wA1 VAL 120 H 0.06 0.23 0.14 -0.55 8.24 8.12 1h5wA1 VAL 120 HA -0.03 0.22 0.96 -0.75 4.13 4.52 1h5wA1 VAL 120 HB -0.17 0.00 0.05 -0.04 2.12 1.96 1h5wA1 VAL 120 HG13 -0.52 -0.00 -0.29 -0.04 0.97 0.12 1h5wA1 VAL 120 HG23 0.12 -0.02 -0.21 -0.04 0.95 0.80 1h5wA1 ILE 121 H -0.02 0.75 0.29 -0.55 8.25 8.72 1h5wA1 ILE 121 HA 0.03 0.13 0.84 -0.75 4.18 4.42 1h5wA1 ILE 121 HB 0.02 -0.05 0.09 -0.04 1.89 1.92 1h5wA1 ILE 121 HG12 0.03 0.01 -0.19 -0.04 1.49 1.30 1h5wA1 ILE 121 HG13 0.02 0.00 -0.21 -0.04 1.21 0.98 1h5wA1 ILE 121 HG23 0.19 0.02 -0.16 -0.04 0.93 0.94 1h5wA1 ILE 121 HD13 -0.25 -0.01 -0.15 -0.04 0.88 0.43 1h5wA1 TYR 122 H 0.16 0.19 0.08 -0.55 8.29 8.17 1h5wA1 TYR 122 HA 0.18 0.22 0.98 -0.75 4.56 5.20 1h5wA1 TYR 122 HB2 0.01 -0.05 0.06 -0.04 3.06 3.04 1h5wA1 TYR 122 HB3 0.03 0.07 0.16 -0.04 2.98 3.20 1h5wA1 TYR 122 HD2 0.05 0.07 0.04 -0.04 7.15 7.27 1h5wA1 TYR 122 HE2 -0.13 0.01 -0.04 -0.04 6.85 6.65 1h5wA1 ASN 123 H 0.27 0.79 0.26 -0.55 8.53 9.30 1h5wA1 ASN 123 HA 0.09 0.03 0.36 -0.75 4.76 4.48 1h5wA1 ASN 123 HB2 0.17 0.09 -0.04 -0.04 2.88 3.06 1h5wA1 ASN 123 HB3 0.20 0.05 0.04 -0.04 2.79 3.05 1h5wA1 ASN 123 HD21 0.50 -0.15 0.02 -0.04 7.03 7.36 1h5wA1 ASN 123 HD22 0.33 0.33 0.10 -0.04 7.74 8.46 1h5wA1 ASN 124 H 0.10 0.20 0.02 -0.55 8.53 8.31 1h5wA1 ASN 124 HA -0.11 0.25 0.49 -0.75 4.76 4.63 1h5wA1 ASN 124 HB2 -0.24 -0.12 0.17 -0.04 2.88 2.65 1h5wA1 ASN 124 HB3 -0.42 0.28 0.05 -0.04 2.79 2.65 1h5wA1 ASN 124 HD21 0.16 0.23 -0.04 -0.04 7.03 7.35 1h5wA1 ASN 124 HD22 -0.13 0.14 -0.27 -0.04 7.74 7.45 1h5wA1 ASP 125 H -0.16 0.27 0.20 -0.55 8.40 8.16 1h5wA1 ASP 125 HA -0.20 0.10 0.39 -0.75 4.63 4.17 1h5wA1 ASP 125 HB2 -0.16 0.01 0.13 -0.04 2.71 2.65 1h5wA1 ASP 125 HB3 -0.16 0.04 0.14 -0.04 2.70 2.67 1h5wA1 MET 126 H -0.28 -0.01 -0.47 -0.55 8.47 7.16 1h5wA1 MET 126 HA -0.40 0.26 0.91 -0.75 4.52 4.54 1h5wA1 MET 126 HB2 -0.92 -0.05 0.01 -0.04 2.15 1.15 1h5wA1 MET 126 HB3 -1.80 0.05 0.10 -0.04 2.03 0.34 1h5wA1 MET 126 HG2 -0.30 -0.08 -0.14 -0.04 2.63 2.07 1h5wA1 MET 126 HG3 -0.38 0.01 -0.02 -0.04 2.56 2.13 1h5wA1 MET 126 HE3 -0.16 -0.00 0.03 -0.04 2.10 1.93 1h5wA1 ALA 127 H -0.15 0.37 -0.06 -0.55 8.40 8.02 1h5wA1 ALA 127 HA 0.26 0.07 0.45 -0.75 4.34 4.37 1h5wA1 ALA 127 HB3 0.14 0.04 0.04 -0.04 1.41 1.59 1h5wA1 PHE 128 H 0.04 -0.13 -0.30 -0.55 8.34 7.39 1h5wA1 PHE 128 HA 0.14 0.19 0.63 -0.75 4.62 4.83 1h5wA1 PHE 128 HB2 0.08 -0.12 0.02 -0.04 3.15 3.08 1h5wA1 PHE 128 HB3 0.13 0.14 -0.04 -0.04 3.06 3.25 1h5wA1 PHE 128 HD2 0.08 0.06 -0.08 -0.04 7.28 7.30 1h5wA1 PHE 128 HE2 0.04 -0.02 -0.00 -0.04 7.38 7.36 1h5wA1 PHE 128 HZ 0.03 -0.03 0.01 -0.04 7.32 7.28 1h5wA1 PRO 129 HA 0.21 0.13 0.36 -0.51 4.44 4.64 1h5wA1 PRO 129 HB2 0.12 -0.15 -0.01 -0.04 2.28 2.20 1h5wA1 PRO 129 HB3 0.09 0.21 -0.11 -0.04 2.02 2.18 1h5wA1 PRO 129 HG2 0.13 -0.03 0.06 -0.04 2.03 2.16 1h5wA1 PRO 129 HG3 0.20 0.22 -0.24 -0.04 2.03 2.17 1h5wA1 PRO 129 HD2 0.14 -0.01 0.18 -0.04 3.68 3.96 1h5wA1 PRO 129 HD3 0.32 0.25 0.29 -0.04 3.65 4.47 1h5wA1 THR 130 H 0.26 0.76 0.40 -0.55 8.28 9.16 1h5wA1 THR 130 HA 0.39 0.14 0.65 -0.75 4.39 4.82 1h5wA1 THR 130 HB 0.30 -0.04 0.10 -0.04 4.32 4.64 1h5wA1 THR 130 HG23 0.19 -0.02 0.00 -0.04 1.22 1.35 1h5wA1 THR 131 H 0.14 0.27 0.06 -0.55 8.28 8.20 1h5wA1 THR 131 HA 0.05 -0.01 0.31 -0.75 4.39 3.99 1h5wA1 THR 131 HB 0.05 0.10 0.12 -0.04 4.32 4.56 1h5wA1 THR 131 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 1h5wA1 PRO 132 HA 0.05 0.00 0.45 -0.51 4.44 4.43 1h5wA1 PRO 132 HB2 0.01 0.04 -0.04 -0.04 2.28 2.24 1h5wA1 PRO 132 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1h5wA1 PRO 132 HG2 0.05 0.14 -0.09 -0.04 2.03 2.08 1h5wA1 PRO 132 HG3 0.02 0.08 0.00 -0.04 2.03 2.10 1h5wA1 PRO 132 HD2 0.10 0.07 -0.32 -0.04 3.68 3.48 1h5wA1 PRO 132 HD3 0.06 0.13 0.06 -0.04 3.65 3.85 1h5wA1 THR 133 H 0.08 0.43 -0.33 -0.55 8.28 7.91 1h5wA1 THR 133 HA 0.02 0.02 0.49 -0.75 4.39 4.17 1h5wA1 THR 133 HB 0.02 0.16 0.11 -0.04 4.32 4.57 1h5wA1 THR 133 HG23 -0.66 -0.02 -0.02 -0.04 1.22 0.48 1h5wA1 LEU 134 H 0.04 0.44 -0.04 -0.55 8.37 8.27 1h5wA1 LEU 134 HA -0.01 0.02 0.42 -0.75 4.35 4.02 1h5wA1 LEU 134 HB2 -0.01 0.11 0.13 -0.04 1.64 1.82 1h5wA1 LEU 134 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.49 1h5wA1 LEU 134 HG 0.01 0.18 -0.15 -0.04 1.64 1.64 1h5wA1 LEU 134 HD13 -0.18 -0.02 -0.17 -0.04 0.93 0.52 1h5wA1 LEU 134 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 1h5wA1 GLU 135 H 0.07 0.60 -0.11 -0.55 8.60 8.61 1h5wA1 GLU 135 HA 0.15 -0.01 0.41 -0.75 4.29 4.09 1h5wA1 GLU 135 HB2 0.10 0.13 0.12 -0.04 2.09 2.40 1h5wA1 GLU 135 HB3 0.22 -0.04 0.00 -0.04 1.99 2.13 1h5wA1 GLU 135 HG2 0.16 -0.04 -0.00 -0.04 2.34 2.42 1h5wA1 GLU 135 HG3 0.07 0.09 -0.01 -0.04 2.34 2.45 1h5wA1 LEU 136 H 0.08 0.51 -0.22 -0.55 8.37 8.20 1h5wA1 LEU 136 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 1h5wA1 LEU 136 HB2 -0.03 0.07 0.17 -0.04 1.64 1.81 1h5wA1 LEU 136 HB3 -0.01 0.15 0.23 -0.04 1.64 1.97 1h5wA1 LEU 136 HG -0.37 -0.04 -0.20 -0.04 1.64 0.99 1h5wA1 LEU 136 HD13 -0.10 -0.02 0.04 -0.04 0.93 0.81 1h5wA1 LEU 136 HD23 -0.17 0.00 -0.00 -0.04 0.89 0.68 1h5wA1 PHE 137 H 0.26 0.61 -0.06 -0.55 8.34 8.60 1h5wA1 PHE 137 HA -0.02 0.01 0.53 -0.75 4.62 4.39 1h5wA1 PHE 137 HB2 -0.09 0.13 0.16 -0.04 3.15 3.30 1h5wA1 PHE 137 HB3 -0.07 -0.05 -0.00 -0.04 3.06 2.89 1h5wA1 PHE 137 HD2 -0.13 0.18 0.07 -0.04 7.28 7.36 1h5wA1 PHE 137 HE2 -0.21 -0.00 0.00 -0.04 7.38 7.13 1h5wA1 PHE 137 HZ -0.12 0.00 -0.06 -0.04 7.32 7.10 1h5wA1 ALA 138 H 0.17 0.72 -0.10 -0.55 8.40 8.65 1h5wA1 ALA 138 HA 0.19 -0.02 0.39 -0.75 4.34 4.15 1h5wA1 ALA 138 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1h5wA1 ALA 139 H 0.29 0.57 -0.27 -0.55 8.40 8.44 1h5wA1 ALA 139 HA 0.38 -0.02 0.44 -0.75 4.34 4.39 1h5wA1 ALA 139 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1h5wA1 GLU 140 H 0.04 0.42 -0.18 -0.55 8.60 8.33 1h5wA1 GLU 140 HA -0.01 0.02 0.52 -0.75 4.29 4.07 1h5wA1 GLU 140 HB2 -0.13 0.08 0.14 -0.04 2.09 2.14 1h5wA1 GLU 140 HB3 -0.07 0.12 0.17 -0.04 1.99 2.17 1h5wA1 GLU 140 HG2 -0.11 0.01 0.01 -0.04 2.34 2.21 1h5wA1 GLU 140 HG3 -0.03 -0.05 -0.11 -0.04 2.34 2.11 1h5wA1 LEU 141 H 0.05 0.64 -0.10 -0.55 8.37 8.42 1h5wA1 LEU 141 HA -0.07 0.01 0.49 -0.75 4.35 4.02 1h5wA1 LEU 141 HB2 -0.21 0.13 0.17 -0.04 1.64 1.69 1h5wA1 LEU 141 HB3 -0.87 -0.06 0.01 -0.04 1.64 0.68 1h5wA1 LEU 141 HG 0.06 0.15 0.03 -0.04 1.64 1.83 1h5wA1 LEU 141 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.86 1h5wA1 LEU 141 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1h5wA1 ALA 142 H 0.22 0.62 -0.13 -0.55 8.40 8.56 1h5wA1 ALA 142 HA 0.37 -0.01 0.38 -0.75 4.34 4.32 1h5wA1 ALA 142 HB3 0.40 0.05 0.04 -0.04 1.41 1.86 1h5wA1 GLU 143 H 0.08 0.50 -0.31 -0.55 8.60 8.33 1h5wA1 GLU 143 HA 0.03 -0.02 0.46 -0.75 4.29 4.01 1h5wA1 GLU 143 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 1h5wA1 GLU 143 HB3 0.00 0.13 0.18 -0.04 1.99 2.26 1h5wA1 GLU 143 HG2 -0.02 -0.04 -0.18 -0.04 2.34 2.07 1h5wA1 GLU 143 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 1h5wA1 LEU 144 H -0.01 0.54 -0.16 -0.55 8.37 8.19 1h5wA1 LEU 144 HA -0.04 0.00 0.47 -0.75 4.35 4.03 1h5wA1 LEU 144 HB2 -0.05 0.16 0.20 -0.04 1.64 1.91 1h5wA1 LEU 144 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 1h5wA1 LEU 144 HG -0.03 0.04 0.06 -0.04 1.64 1.67 1h5wA1 LEU 144 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1h5wA1 LEU 144 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1h5wA1 LYS 145 H -0.05 0.54 -0.21 -0.55 8.42 8.14 1h5wA1 LYS 145 HA -0.23 0.00 0.40 -0.75 4.32 3.74 1h5wA1 LYS 145 HB2 -0.18 0.13 0.13 -0.04 1.87 1.91 1h5wA1 LYS 145 HB3 -0.23 0.09 0.10 -0.04 1.79 1.71 1h5wA1 LYS 145 HG2 -0.74 -0.03 0.06 -0.04 1.46 0.71 1h5wA1 LYS 145 HG3 -1.75 0.01 0.01 -0.04 1.46 -0.31 1h5wA1 LYS 145 HD2 -1.86 0.01 -0.09 -0.04 1.69 -0.29 1h5wA1 LYS 145 HD3 -0.47 -0.02 -0.39 -0.04 1.68 0.76 1h5wA1 LYS 145 HE2 -1.04 0.03 -0.01 -0.04 2.99 1.93 1h5wA1 LYS 145 HE3 -0.17 -0.00 -0.03 -0.04 2.99 2.74 1h5wA1 GLU 146 H -0.04 0.46 -0.32 -0.55 8.60 8.15 1h5wA1 GLU 146 HA -0.04 -0.00 0.45 -0.75 4.29 3.94 1h5wA1 GLU 146 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 1h5wA1 GLU 146 HB3 0.00 0.20 0.18 -0.04 1.99 2.33 1h5wA1 GLU 146 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.16 1h5wA1 GLU 146 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 1h5wA1 ILE 147 H -0.05 0.56 -0.03 -0.55 8.25 8.18 1h5wA1 ILE 147 HA -0.04 0.03 0.47 -0.75 4.18 3.89 1h5wA1 ILE 147 HB -0.06 0.08 0.16 -0.04 1.89 2.04 1h5wA1 ILE 147 HG12 -0.03 -0.04 0.05 -0.04 1.49 1.43 1h5wA1 ILE 147 HG13 -0.03 0.27 0.14 -0.04 1.21 1.54 1h5wA1 ILE 147 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1h5wA1 ILE 147 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 1h5wA1 ILE 148 H -0.09 0.62 -0.20 -0.55 8.25 8.03 1h5wA1 ILE 148 HA -0.12 -0.06 0.45 -0.75 4.18 3.70 1h5wA1 ILE 148 HB -0.15 0.17 0.18 -0.04 1.89 2.05 1h5wA1 ILE 148 HG12 -0.11 -0.11 0.05 -0.04 1.49 1.28 1h5wA1 ILE 148 HG13 -0.10 0.07 0.03 -0.04 1.21 1.17 1h5wA1 ILE 148 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 1h5wA1 ILE 148 HD13 -0.11 -0.01 -0.19 -0.04 0.88 0.52 1h5wA1 SER 149 H -0.10 0.51 -0.16 -0.55 8.46 8.17 1h5wA1 SER 149 HA -0.06 -0.00 0.40 -0.75 4.49 4.08 1h5wA1 SER 149 HB2 -0.03 0.11 0.17 -0.04 3.95 4.17 1h5wA1 SER 149 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 1h5wA1 VAL 150 H -0.05 0.50 -0.19 -0.55 8.24 7.95 1h5wA1 VAL 150 HA -0.03 0.02 0.47 -0.75 4.13 3.84 1h5wA1 VAL 150 HB -0.04 0.11 0.21 -0.04 2.12 2.36 1h5wA1 VAL 150 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1h5wA1 VAL 150 HG23 -0.02 0.05 0.07 -0.04 0.95 1.01 1h5wA1 ASN 151 H -0.08 0.60 -0.04 -0.55 8.53 8.47 1h5wA1 ASN 151 HA -0.07 0.07 0.40 -0.75 4.76 4.42 1h5wA1 ASN 151 HB2 -0.11 0.07 0.11 -0.04 2.88 2.91 1h5wA1 ASN 151 HB3 -0.17 -0.01 0.14 -0.04 2.79 2.72 1h5wA1 ASN 151 HD21 -0.09 0.49 0.06 -0.04 7.03 7.45 1h5wA1 ASN 151 HD22 -0.08 -0.00 0.06 -0.04 7.74 7.68 1h5wA1 GLN 152 H -0.09 0.67 -0.02 -0.55 8.47 8.48 1h5wA1 GLN 152 HA -0.05 -0.00 0.51 -0.75 4.36 4.07 1h5wA1 GLN 152 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1h5wA1 GLN 152 HB3 -0.06 -0.09 0.12 -0.04 2.02 1.95 1h5wA1 GLN 152 HG2 -0.06 0.29 0.27 -0.04 2.40 2.86 1h5wA1 GLN 152 HG3 -0.02 0.04 0.04 -0.04 2.39 2.40 1h5wA1 GLN 152 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1h5wA1 GLN 152 HE22 -0.01 0.03 0.02 -0.04 7.69 7.68 1h5wA1 ASN 153 H -0.03 0.51 -0.18 -0.55 8.53 8.29 1h5wA1 ASN 153 HA -0.00 0.01 0.47 -0.75 4.76 4.49 1h5wA1 ASN 153 HB2 -0.01 0.00 0.16 -0.04 2.88 2.99 1h5wA1 ASN 153 HB3 -0.02 0.14 0.19 -0.04 2.79 3.06 1h5wA1 ASN 153 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1h5wA1 ASN 153 HD22 -0.01 0.07 -0.23 -0.04 7.74 7.53 1h5wA1 ALA 154 H -0.02 0.46 -0.21 -0.55 8.40 8.08 1h5wA1 ALA 154 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1h5wA1 ALA 154 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1h5wA1 GLN 155 H 0.01 0.35 -0.62 -0.55 8.47 7.66 1h5wA1 GLN 155 HA 0.04 0.03 0.45 -0.75 4.36 4.13 1h5wA1 GLN 155 HB2 0.06 0.17 0.11 -0.04 2.15 2.45 1h5wA1 GLN 155 HB3 0.09 -0.09 0.12 -0.04 2.02 2.10 1h5wA1 GLN 155 HG2 0.04 0.21 0.22 -0.04 2.40 2.84 1h5wA1 GLN 155 HG3 0.26 -0.15 0.10 -0.04 2.39 2.56 1h5wA1 GLN 155 HE21 0.04 0.30 -0.19 -0.04 6.97 7.07 1h5wA1 GLN 155 HE22 -0.03 0.36 0.02 -0.04 7.69 8.01 1h5wA1 LYS 156 H 0.01 0.46 -0.32 -0.55 8.42 8.01 1h5wA1 LYS 156 HA 0.00 0.05 0.54 -0.75 4.32 4.16 1h5wA1 LYS 156 HB2 -0.00 0.16 0.14 -0.04 1.87 2.12 1h5wA1 LYS 156 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1h5wA1 LYS 156 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1h5wA1 LYS 156 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1h5wA1 LYS 156 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 1h5wA1 LYS 156 HD3 0.00 0.10 0.16 -0.04 1.68 1.91 1h5wA1 LYS 156 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 1h5wA1 LYS 156 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 1h5wA1 THR 157 H -0.00 0.32 -0.38 -0.55 8.28 7.68 1h5wA1 THR 157 HA -0.02 0.20 1.04 -0.75 4.39 4.85 1h5wA1 THR 157 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1h5wA1 THR 157 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 1h5wA1 PRO 158 HA 0.01 0.16 0.31 -0.51 4.44 4.40 1h5wA1 PRO 158 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 1h5wA1 PRO 158 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1h5wA1 PRO 158 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.96 1h5wA1 PRO 158 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1h5wA1 PRO 158 HD2 -0.01 0.21 -0.01 -0.04 3.68 3.83 1h5wA1 PRO 158 HD3 0.00 0.32 -0.34 -0.04 3.65 3.59 1h5wA1 VAL 159 H -0.01 0.23 -0.08 -0.55 8.24 7.84 1h5wA1 VAL 159 HA 0.02 0.25 1.12 -0.75 4.13 4.77 1h5wA1 VAL 159 HB -0.03 -0.00 0.03 -0.04 2.12 2.07 1h5wA1 VAL 159 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1h5wA1 VAL 159 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.73 1h5wA1 LEU 160 H 0.08 0.66 0.30 -0.55 8.37 8.85 1h5wA1 LEU 160 HA 0.01 0.15 0.86 -0.75 4.35 4.61 1h5wA1 LEU 160 HB2 0.00 0.07 -0.11 -0.04 1.64 1.56 1h5wA1 LEU 160 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 1h5wA1 LEU 160 HG 0.07 -0.04 -0.35 -0.04 1.64 1.28 1h5wA1 LEU 160 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 1h5wA1 LEU 160 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.59 1h5wA1 ILE 161 H 0.01 0.22 0.13 -0.55 8.25 8.07 1h5wA1 ILE 161 HA 0.09 0.27 1.19 -0.75 4.18 4.98 1h5wA1 ILE 161 HB -0.03 -0.03 0.07 -0.04 1.89 1.87 1h5wA1 ILE 161 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 1h5wA1 ILE 161 HG13 -0.03 -0.05 -0.26 -0.04 1.21 0.83 1h5wA1 ILE 161 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 1h5wA1 ILE 161 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.72 1h5wA1 ARG 162 H 0.15 0.75 0.35 -0.55 8.46 9.16 1h5wA1 ARG 162 HA 0.07 0.14 0.91 -0.75 4.34 4.70 1h5wA1 ARG 162 HB2 0.30 -0.01 0.03 -0.04 1.90 2.18 1h5wA1 ARG 162 HB3 0.22 -0.04 0.15 -0.04 1.80 2.08 1h5wA1 ARG 162 HG2 0.08 0.08 -0.14 -0.04 1.67 1.65 1h5wA1 ARG 162 HG3 0.07 -0.00 0.01 -0.04 1.67 1.70 1h5wA1 ARG 162 HD2 0.08 -0.01 -0.07 -0.04 3.22 3.18 1h5wA1 ARG 162 HD3 0.19 -0.02 -0.05 -0.04 3.22 3.30 1h5wA1 ALA 163 H 0.03 0.25 0.21 -0.55 8.40 8.35 1h5wA1 ALA 163 HA 0.06 0.42 1.04 -0.75 4.34 5.10 1h5wA1 ALA 163 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 1h5wA1 ASN 164 H 0.09 0.27 0.19 -0.55 8.53 8.54 1h5wA1 ASN 164 HA 0.05 0.21 0.87 -0.75 4.76 5.13 1h5wA1 ASN 164 HB2 0.07 -0.09 0.27 -0.04 2.88 3.08 1h5wA1 ASN 164 HB3 0.05 0.00 0.09 -0.04 2.79 2.90 1h5wA1 ASN 164 HD21 0.04 0.05 -0.04 -0.04 7.03 7.05 1h5wA1 ASN 164 HD22 0.04 -0.08 -0.01 -0.04 7.74 7.65 1h5wA1 ASP 165 H 0.08 0.11 0.08 -0.55 8.40 8.12 1h5wA1 ASP 165 HA 0.05 0.10 0.18 -0.75 4.63 4.21 1h5wA1 ASP 165 HB2 0.09 -0.02 0.04 -0.04 2.71 2.78 1h5wA1 ASP 165 HB3 0.05 0.04 0.06 -0.04 2.70 2.80 1h5wA1 SER 170 HA 0.08 0.01 0.31 -0.75 4.49 4.13 1h5wA1 SER 170 HB2 0.08 0.05 -0.01 -0.04 3.95 4.03 1h5wA1 SER 170 HB3 0.20 0.01 -0.40 -0.04 3.93 3.70 1h5wA1 LEU 171 H -0.02 0.24 -0.10 -0.55 8.37 7.93 1h5wA1 LEU 171 HA -0.55 0.09 0.41 -0.75 4.35 3.55 1h5wA1 LEU 171 HB2 -0.39 0.03 0.01 -0.04 1.64 1.25 1h5wA1 LEU 171 HB3 -0.15 0.02 -0.02 -0.04 1.64 1.45 1h5wA1 LEU 171 HG -1.04 0.01 -0.07 -0.04 1.64 0.50 1h5wA1 LEU 171 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 1h5wA1 LEU 171 HD23 -0.38 -0.00 -0.05 -0.04 0.89 0.42 1h5wA1 LYS 172 H -0.00 0.18 -0.05 -0.55 8.42 7.99 1h5wA1 LYS 172 HA 0.12 0.08 0.37 -0.75 4.32 4.14 1h5wA1 LYS 172 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1h5wA1 LYS 172 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1h5wA1 LYS 172 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1h5wA1 LYS 172 HG3 0.03 0.00 -0.21 -0.04 1.46 1.24 1h5wA1 LYS 172 HD2 0.03 -0.05 0.10 -0.04 1.69 1.72 1h5wA1 LYS 172 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1h5wA1 LYS 172 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1h5wA1 LYS 172 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 1h5wA1 GLN 173 H 0.05 0.15 -0.40 -0.55 8.47 7.73 1h5wA1 GLN 173 HA 0.05 0.05 0.40 -0.75 4.36 4.11 1h5wA1 GLN 173 HB2 0.06 0.13 0.09 -0.04 2.15 2.39 1h5wA1 GLN 173 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 1h5wA1 GLN 173 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 1h5wA1 GLN 173 HG3 0.04 -0.05 0.02 -0.04 2.39 2.35 1h5wA1 GLN 173 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 1h5wA1 GLN 173 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1h5wA1 VAL 174 H 0.05 0.39 -0.35 -0.55 8.24 7.77 1h5wA1 VAL 174 HA 0.03 0.03 0.42 -0.75 4.13 3.86 1h5wA1 VAL 174 HB -0.12 0.18 0.16 -0.04 2.12 2.31 1h5wA1 VAL 174 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.64 1h5wA1 VAL 174 HG23 0.24 0.04 0.10 -0.04 0.95 1.29 1h5wA1 TYR 175 H 0.10 0.35 -0.23 -0.55 8.29 7.96 1h5wA1 TYR 175 HA -0.02 0.00 0.48 -0.75 4.56 4.27 1h5wA1 TYR 175 HB2 -0.04 0.11 0.18 -0.04 3.06 3.27 1h5wA1 TYR 175 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 1h5wA1 TYR 175 HD2 -0.12 0.07 -0.04 -0.04 7.15 7.01 1h5wA1 TYR 175 HE2 -0.18 -0.03 -0.06 -0.04 6.85 6.54 1h5wA1 ASN 176 H 0.12 0.45 -0.09 -0.55 8.53 8.46 1h5wA1 ASN 176 HA 0.10 0.03 0.44 -0.75 4.76 4.57 1h5wA1 ASN 176 HB2 0.06 0.06 0.15 -0.04 2.88 3.11 1h5wA1 ASN 176 HB3 0.05 -0.04 0.03 -0.04 2.79 2.79 1h5wA1 ASN 176 HD21 0.03 -0.06 -0.11 -0.04 7.03 6.85 1h5wA1 ASN 176 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.65 1h5wA1 GLN 177 H 0.07 0.46 -0.27 -0.55 8.47 8.19 1h5wA1 GLN 177 HA 0.05 0.15 0.73 -0.75 4.36 4.54 1h5wA1 GLN 177 HB2 0.05 0.04 0.08 -0.04 2.15 2.28 1h5wA1 GLN 177 HB3 0.04 -0.08 0.15 -0.04 2.02 2.09 1h5wA1 GLN 177 HG2 0.04 0.11 0.01 -0.04 2.40 2.52 1h5wA1 GLN 177 HG3 0.03 -0.08 0.00 -0.04 2.39 2.30 1h5wA1 GLN 177 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.85 1h5wA1 GLN 177 HE22 0.04 -0.05 -0.15 -0.04 7.69 7.49 1h5wA1 TYR 178 H 0.18 0.31 -0.52 -0.55 8.29 7.72 1h5wA1 TYR 178 HA -0.02 -0.08 0.48 -0.75 4.56 4.19 1h5wA1 TYR 178 HB2 -0.06 0.09 0.20 -0.04 3.06 3.25 1h5wA1 TYR 178 HB3 0.03 0.16 0.18 -0.04 2.98 3.30 1h5wA1 TYR 178 HD2 0.00 0.07 0.03 -0.04 7.15 7.20 1h5wA1 TYR 178 HE2 0.01 0.18 -0.09 -0.04 6.85 6.90 1h5wA1 GLU 179 H -0.20 0.06 0.24 -0.55 8.60 8.15 1h5wA1 GLU 179 HA -0.17 0.27 0.79 -0.75 4.29 4.42 1h5wA1 GLU 179 HB2 -0.13 -0.11 0.11 -0.04 2.09 1.92 1h5wA1 GLU 179 HB3 -0.11 -0.00 0.13 -0.04 1.99 1.97 1h5wA1 GLU 179 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.26 1h5wA1 GLU 179 HG3 -0.04 0.22 0.02 -0.04 2.34 2.51 1h5wA1 GLY 180 H -1.71 0.06 -0.05 -0.55 8.43 6.19 1h5wA1 GLY 180 HA2 -0.85 0.05 0.30 -0.51 4.01 2.99 1h5wA1 GLY 180 HA3 -0.38 0.13 0.40 -0.51 4.01 3.65 1h5wA1 ASN 181 H -0.22 0.00 -0.27 -0.55 8.53 7.49 1h5wA1 ASN 181 HA -0.06 0.19 0.66 -0.75 4.76 4.80 1h5wA1 ASN 181 HB2 -0.05 -0.04 -0.01 -0.04 2.88 2.75 1h5wA1 ASN 181 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.85 1h5wA1 ASN 181 HD21 -0.08 0.05 -0.08 -0.04 7.03 6.87 1h5wA1 ASN 181 HD22 -0.11 -0.05 -0.72 -0.04 7.74 6.83 1h5wA1 ALA 182 H 0.02 0.19 -0.28 -0.55 8.40 7.79 1h5wA1 ALA 182 HA 0.05 0.07 0.31 -0.75 4.34 4.02 1h5wA1 ALA 182 HB3 0.05 0.05 -0.03 -0.04 1.41 1.44 1h5wA1 PRO 183 HA 0.08 0.03 0.43 -0.51 4.44 4.47 1h5wA1 PRO 183 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 1h5wA1 PRO 183 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1h5wA1 PRO 183 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1h5wA1 PRO 183 HG3 0.04 0.04 0.04 -0.04 2.03 2.10 1h5wA1 PRO 183 HD2 0.04 0.10 0.13 -0.04 3.68 3.92 1h5wA1 PRO 183 HD3 0.04 0.12 0.16 -0.04 3.65 3.93 1h5wA1 VAL 184 H -0.15 0.08 0.14 -0.55 8.24 7.76 1h5wA1 VAL 184 HA -0.24 0.05 0.45 -0.75 4.13 3.64 1h5wA1 VAL 184 HB -0.30 -0.03 0.08 -0.04 2.12 1.82 1h5wA1 VAL 184 HG13 -0.76 0.01 -0.19 -0.04 0.97 -0.01 1h5wA1 VAL 184 HG23 -1.00 0.00 0.05 -0.04 0.95 -0.03 1h5wA1 ILE 185 H -0.04 0.20 0.15 -0.55 8.25 8.00 1h5wA1 ILE 185 HA 0.01 0.17 0.90 -0.75 4.18 4.50 1h5wA1 ILE 185 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 1h5wA1 ILE 185 HG12 0.02 0.00 -0.22 -0.04 1.49 1.25 1h5wA1 ILE 185 HG13 0.03 0.26 -0.43 -0.04 1.21 1.03 1h5wA1 ILE 185 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 1h5wA1 ILE 185 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1h5wA1 PHE 186 H 0.13 0.26 0.01 -0.55 8.34 8.19 1h5wA1 PHE 186 HA -0.04 0.15 0.75 -0.75 4.62 4.73 1h5wA1 PHE 186 HB2 -0.07 0.02 -0.10 -0.04 3.15 2.96 1h5wA1 PHE 186 HB3 -0.02 -0.00 0.12 -0.04 3.06 3.12 1h5wA1 PHE 186 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.22 1h5wA1 PHE 186 HE2 0.00 0.01 -0.25 -0.04 7.38 7.10 1h5wA1 PHE 186 HZ 0.00 0.05 -0.20 -0.04 7.32 7.13 1h5wA1 ALA 187 H -0.09 0.27 0.04 -0.55 8.40 8.08 1h5wA1 ALA 187 HA -0.12 0.19 0.99 -0.75 4.34 4.64 1h5wA1 ALA 187 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.26 1h5wA1 HIS 188 H -0.08 0.36 0.13 -0.55 8.41 8.26 1h5wA1 HIS 188 HA -0.11 0.09 0.51 -0.75 4.63 4.37 1h5wA1 HIS 188 HB2 -0.27 0.20 -0.22 -0.04 3.26 2.93 1h5wA1 HIS 188 HB3 -0.23 -0.07 -0.06 -0.04 3.20 2.80 1h5wA1 HIS 188 HD2 -0.08 -0.00 -0.04 -0.04 6.97 6.80 1h5wA1 HIS 188 HE1 -0.04 0.05 0.04 -0.04 7.75 7.76 1h5wA1 GLU 189 H -0.48 0.19 0.15 -0.55 8.60 7.91 1h5wA1 GLU 189 HA -0.14 0.12 0.43 -0.75 4.29 3.95 1h5wA1 GLU 189 HB2 -0.18 0.01 0.14 -0.04 2.09 2.02 1h5wA1 GLU 189 HB3 -0.32 -0.02 0.11 -0.04 1.99 1.72 1h5wA1 GLU 189 HG2 -0.11 0.04 -0.12 -0.04 2.34 2.11 1h5wA1 GLU 189 HG3 -0.09 0.02 0.09 -0.04 2.34 2.31 1h5wA1 ALA 190 H -0.53 -0.00 -0.24 -0.55 8.40 7.08 1h5wA1 ALA 190 HA -0.06 0.12 0.42 -0.75 4.34 4.07 1h5wA1 ALA 190 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 1h5wA1 LEU 191 H -0.04 0.30 -0.43 -0.55 8.37 7.65 1h5wA1 LEU 191 HA 0.02 -0.04 0.46 -0.75 4.35 4.03 1h5wA1 LEU 191 HB2 -0.05 0.15 0.11 -0.04 1.64 1.81 1h5wA1 LEU 191 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 1h5wA1 LEU 191 HG -0.10 -0.10 -0.04 -0.04 1.64 1.36 1h5wA1 LEU 191 HD13 -0.38 -0.05 -0.11 -0.04 0.93 0.34 1h5wA1 LEU 191 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1h5wA1 ASP 192 H 0.03 0.04 0.26 -0.55 8.40 8.18 1h5wA1 ASP 192 HA 0.00 0.28 0.81 -0.75 4.63 4.97 1h5wA1 ASP 192 HB2 0.01 -0.09 0.18 -0.04 2.71 2.76 1h5wA1 ASP 192 HB3 0.00 0.20 -0.04 -0.04 2.70 2.82 1h5wA1 SER 193 H 0.01 0.21 0.17 -0.55 8.46 8.30 1h5wA1 SER 193 HA 0.01 0.12 0.42 -0.75 4.49 4.29 1h5wA1 SER 193 HB2 0.00 -0.00 0.09 -0.04 3.95 4.01 1h5wA1 SER 193 HB3 0.00 0.05 0.17 -0.04 3.93 4.11 1h5wA1 ASP 194 H 0.02 -0.05 -0.60 -0.55 8.40 7.23 1h5wA1 ASP 194 HA 0.02 0.32 0.91 -0.75 4.63 5.13 1h5wA1 ASP 194 HB2 0.01 -0.03 -0.15 -0.04 2.71 2.51 1h5wA1 ASP 194 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.65 1h5wA1 SER 195 H 0.04 0.44 0.01 -0.55 8.46 8.41 1h5wA1 SER 195 HA 0.06 0.05 0.53 -0.75 4.49 4.37 1h5wA1 SER 195 HB2 0.10 0.15 0.12 -0.04 3.95 4.28 1h5wA1 SER 195 HB3 0.12 -0.05 0.15 -0.04 3.93 4.11 1h5wA1 ILE 196 H 0.05 0.16 -0.19 -0.55 8.25 7.72 1h5wA1 ILE 196 HA 0.05 0.42 1.03 -0.75 4.18 4.93 1h5wA1 ILE 196 HB 0.06 -0.02 -0.00 -0.04 1.89 1.89 1h5wA1 ILE 196 HG12 0.19 -0.18 -0.54 -0.04 1.49 0.92 1h5wA1 ILE 196 HG13 0.20 0.00 -0.11 -0.04 1.21 1.26 1h5wA1 ILE 196 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1h5wA1 ILE 196 HD13 0.02 0.04 -0.01 -0.04 0.88 0.89 1h5wA1 GLU 197 H 0.02 0.52 0.26 -0.55 8.60 8.85 1h5wA1 GLU 197 HA -0.13 0.12 0.75 -0.75 4.29 4.27 1h5wA1 GLU 197 HB2 -0.07 0.07 -0.08 -0.04 2.09 1.97 1h5wA1 GLU 197 HB3 0.01 -0.04 0.06 -0.04 1.99 1.99 1h5wA1 GLU 197 HG2 -1.45 -0.03 -0.28 -0.04 2.34 0.53 1h5wA1 GLU 197 HG3 -0.52 0.02 0.03 -0.04 2.34 1.83 1h5wA1 VAL 198 H -0.23 0.20 0.15 -0.55 8.24 7.81 1h5wA1 VAL 198 HA -0.03 0.24 1.11 -0.75 4.13 4.70 1h5wA1 VAL 198 HB -0.09 -0.02 0.12 -0.04 2.12 2.09 1h5wA1 VAL 198 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.75 1h5wA1 VAL 198 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 1h5wA1 PHE 199 H 0.21 0.85 0.42 -0.55 8.34 9.27 1h5wA1 PHE 199 HA -0.00 0.18 1.05 -0.75 4.62 5.09 1h5wA1 PHE 199 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.10 1h5wA1 PHE 199 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.07 1h5wA1 PHE 199 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.24 1h5wA1 PHE 199 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.25 1h5wA1 PHE 199 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1h5wA1 LYS 200 H 0.11 0.17 0.19 -0.55 8.42 8.33 1h5wA1 LYS 200 HA 0.05 0.23 0.94 -0.75 4.32 4.78 1h5wA1 LYS 200 HB2 0.04 -0.02 0.22 -0.04 1.87 2.07 1h5wA1 LYS 200 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 1h5wA1 LYS 200 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1h5wA1 LYS 200 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 1h5wA1 LYS 200 HD2 0.02 0.04 0.04 -0.04 1.69 1.74 1h5wA1 LYS 200 HD3 0.02 0.07 -0.08 -0.04 1.68 1.66 1h5wA1 LYS 200 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 1h5wA1 LYS 200 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1h5wA1 THR 201 H 0.03 0.77 0.14 -0.55 8.28 8.67 1h5wA1 THR 201 HA 0.02 0.14 0.80 -0.75 4.39 4.59 1h5wA1 THR 201 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1h5wA1 THR 201 HG23 0.01 -0.03 -0.30 -0.04 1.22 0.86 1h5wA1 ASP 202 H 0.02 0.03 -0.07 -0.55 8.40 7.83 1h5wA1 ASP 202 HA 0.01 0.13 0.57 -0.75 4.63 4.59 1h5wA1 ASP 202 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 1h5wA1 ASP 202 HB3 0.02 0.00 0.13 -0.04 2.70 2.81 1h5wA1 ALA 203 H 0.02 0.22 0.11 -0.55 8.40 8.20 1h5wA1 ALA 203 HA 0.00 0.16 0.81 -0.75 4.34 4.56 1h5wA1 ALA 203 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1h5wA1 PRO 204 HA 0.05 -0.00 0.36 -0.51 4.44 4.33 1h5wA1 PRO 204 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 1h5wA1 PRO 204 HB3 0.02 0.02 0.03 -0.04 2.02 2.06 1h5wA1 PRO 204 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1h5wA1 PRO 204 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1h5wA1 PRO 204 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 1h5wA1 PRO 204 HD3 0.01 0.30 0.23 -0.04 3.65 4.14 1h5wA1 TYR 205 H 0.15 0.11 0.17 -0.55 8.29 8.17 1h5wA1 TYR 205 HA -0.01 0.14 0.66 -0.75 4.56 4.60 1h5wA1 TYR 205 HB2 -0.01 0.11 0.16 -0.04 3.06 3.28 1h5wA1 TYR 205 HB3 -0.01 -0.02 0.22 -0.04 2.98 3.13 1h5wA1 TYR 205 HD2 -0.01 0.07 -0.07 -0.04 7.15 7.09 1h5wA1 TYR 205 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 1h5wA1 VAL 206 H -0.35 0.22 0.17 -0.55 8.24 7.74 1h5wA1 VAL 206 HA -0.03 0.21 0.91 -0.75 4.13 4.46 1h5wA1 VAL 206 HB -0.06 -0.08 0.14 -0.04 2.12 2.09 1h5wA1 VAL 206 HG13 -0.02 0.03 -0.32 -0.04 0.97 0.62 1h5wA1 VAL 206 HG23 -0.10 0.05 -0.08 -0.04 0.95 0.79 1h5wA1 VAL 207 H -0.87 0.18 0.07 -0.55 8.24 7.06 1h5wA1 VAL 207 HA -0.20 0.10 0.42 -0.75 4.13 3.69 1h5wA1 VAL 207 HB -0.50 0.00 0.09 -0.04 2.12 1.67 1h5wA1 VAL 207 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 1h5wA1 VAL 207 HG23 -0.40 0.03 0.05 -0.04 0.95 0.59 1h5wA1 ASP 208 H 0.10 0.14 -0.17 -0.55 8.40 7.93 1h5wA1 ASP 208 HA 0.04 0.11 0.41 -0.75 4.63 4.45 1h5wA1 ASP 208 HB2 0.07 0.06 0.02 -0.04 2.71 2.81 1h5wA1 ASP 208 HB3 0.18 0.04 0.06 -0.04 2.70 2.94 1h5wA1 LYS 209 H 0.01 0.12 -0.31 -0.55 8.42 7.68 1h5wA1 LYS 209 HA 0.01 0.10 0.52 -0.75 4.32 4.19 1h5wA1 LYS 209 HB2 -0.01 0.10 0.12 -0.04 1.87 2.03 1h5wA1 LYS 209 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 1h5wA1 LYS 209 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1h5wA1 LYS 209 HG3 0.03 -0.08 0.01 -0.04 1.46 1.38 1h5wA1 LYS 209 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1h5wA1 LYS 209 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1h5wA1 LYS 209 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1h5wA1 LYS 209 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1h5wA1 LEU 210 H -0.05 0.61 -0.02 -0.55 8.37 8.35 1h5wA1 LEU 210 HA -0.04 0.03 0.45 -0.75 4.35 4.04 1h5wA1 LEU 210 HB2 -0.09 0.06 0.18 -0.04 1.64 1.75 1h5wA1 LEU 210 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.54 1h5wA1 LEU 210 HG -0.07 0.11 0.03 -0.04 1.64 1.66 1h5wA1 LEU 210 HD13 -0.10 -0.03 -0.18 -0.04 0.93 0.58 1h5wA1 LEU 210 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.80 1h5wA1 ASN 211 H -0.04 0.58 -0.22 -0.55 8.53 8.31 1h5wA1 ASN 211 HA -0.05 0.01 0.39 -0.75 4.76 4.36 1h5wA1 ASN 211 HB2 -0.04 0.03 0.10 -0.04 2.88 2.93 1h5wA1 ASN 211 HB3 -0.01 0.13 0.13 -0.04 2.79 2.99 1h5wA1 ASN 211 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 1h5wA1 ASN 211 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.64 1h5wA1 ALA 212 H -0.01 0.35 -0.29 -0.55 8.40 7.91 1h5wA1 ALA 212 HA 0.01 0.03 0.49 -0.75 4.34 4.12 1h5wA1 ALA 212 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1h5wA1 GLN 213 H -0.01 0.52 -0.11 -0.55 8.47 8.32 1h5wA1 GLN 213 HA 0.01 0.02 0.47 -0.75 4.36 4.12 1h5wA1 GLN 213 HB2 -0.01 0.01 0.12 -0.04 2.15 2.24 1h5wA1 GLN 213 HB3 -0.01 0.13 0.19 -0.04 2.02 2.28 1h5wA1 GLN 213 HG2 -0.01 0.00 0.00 -0.04 2.40 2.35 1h5wA1 GLN 213 HG3 -0.00 -0.02 -0.18 -0.04 2.39 2.15 1h5wA1 GLN 213 HE21 0.01 0.02 0.00 -0.04 6.97 6.95 1h5wA1 GLN 213 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1h5wA1 LYS 214 H -0.01 0.55 -0.18 -0.55 8.42 8.23 1h5wA1 LYS 214 HA 0.01 -0.00 0.45 -0.75 4.32 4.02 1h5wA1 LYS 214 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 1h5wA1 LYS 214 HB3 -0.04 0.17 0.14 -0.04 1.79 2.01 1h5wA1 LYS 214 HG2 -0.06 -0.03 -0.07 -0.04 1.46 1.27 1h5wA1 LYS 214 HG3 -0.08 -0.03 0.09 -0.04 1.46 1.41 1h5wA1 LYS 214 HD2 -0.12 -0.03 -0.06 -0.04 1.69 1.44 1h5wA1 LYS 214 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.54 1h5wA1 LYS 214 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1h5wA1 LYS 214 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.86 1h5wA1 ASN 215 H 0.02 0.46 -0.24 -0.55 8.53 8.23 1h5wA1 ASN 215 HA 0.10 0.02 0.51 -0.75 4.76 4.63 1h5wA1 ASN 215 HB2 0.04 0.15 0.20 -0.04 2.88 3.23 1h5wA1 ASN 215 HB3 0.07 -0.06 0.04 -0.04 2.79 2.79 1h5wA1 ASN 215 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 1h5wA1 ASN 215 HD22 0.01 -0.03 0.00 -0.04 7.74 7.67 1h5wA1 ALA 216 H 0.06 0.45 -0.21 -0.55 8.40 8.15 1h5wA1 ALA 216 HA 0.07 0.01 0.46 -0.75 4.34 4.13 1h5wA1 ALA 216 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1h5wA1 VAL 217 H 0.08 0.62 -0.02 -0.55 8.24 8.38 1h5wA1 VAL 217 HA 0.15 0.02 0.42 -0.75 4.13 3.96 1h5wA1 VAL 217 HB 0.10 0.09 0.14 -0.04 2.12 2.42 1h5wA1 VAL 217 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.98 1h5wA1 VAL 217 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 1h5wA1 TRP 218 H 0.27 0.55 -0.21 -0.55 7.97 8.02 1h5wA1 TRP 218 HA -0.03 0.00 0.43 -0.75 4.62 4.26 1h5wA1 TRP 218 HB2 -0.04 0.03 0.13 -0.04 3.23 3.31 1h5wA1 TRP 218 HB3 -0.02 0.11 0.21 -0.04 3.23 3.49 1h5wA1 TRP 218 HD1 -0.02 0.02 -0.12 -0.04 7.22 7.06 1h5wA1 TRP 218 HE1 -0.03 0.02 -0.06 -0.04 10.20 10.08 1h5wA1 TRP 218 HE3 -0.08 -0.01 0.01 -0.04 7.59 7.47 1h5wA1 TRP 218 HZ2 -0.15 0.02 -0.05 -0.04 7.44 7.22 1h5wA1 TRP 218 HZ3 0.04 -0.01 -0.02 -0.04 7.13 7.10 1h5wA1 TRP 218 HH2 -0.76 0.01 -0.07 -0.04 7.19 6.32 1h5wA1 ASN 219 H 0.18 0.67 -0.08 -0.55 8.53 8.75 1h5wA1 ASN 219 HA -0.10 0.00 0.41 -0.75 4.76 4.32 1h5wA1 ASN 219 HB2 0.06 0.11 0.17 -0.04 2.88 3.18 1h5wA1 ASN 219 HB3 0.02 -0.07 0.05 -0.04 2.79 2.75 1h5wA1 ASN 219 HD21 0.10 -0.07 -0.01 -0.04 7.03 7.01 1h5wA1 ASN 219 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.72 1h5wA1 GLU 220 H 0.02 0.49 -0.35 -0.55 8.60 8.22 1h5wA1 GLU 220 HA -0.00 -0.00 0.46 -0.75 4.29 3.99 1h5wA1 GLU 220 HB2 0.11 0.06 0.13 -0.04 2.09 2.34 1h5wA1 GLU 220 HB3 0.25 0.14 0.18 -0.04 1.99 2.52 1h5wA1 GLU 220 HG2 0.19 -0.02 -0.10 -0.04 2.34 2.36 1h5wA1 GLU 220 HG3 0.11 -0.03 0.04 -0.04 2.34 2.42 1h5wA1 MET 221 H -0.29 0.54 -0.06 -0.55 8.47 8.11 1h5wA1 MET 221 HA -1.02 -0.01 0.41 -0.75 4.52 3.15 1h5wA1 MET 221 HB2 -0.87 -0.04 0.13 -0.04 2.15 1.33 1h5wA1 MET 221 HB3 -0.68 0.18 0.22 -0.04 2.03 1.71 1h5wA1 MET 221 HG2 -0.62 -0.03 -0.03 -0.04 2.63 1.91 1h5wA1 MET 221 HG3 -0.60 0.01 -0.25 -0.04 2.56 1.68 1h5wA1 MET 221 HE3 -0.50 -0.00 0.01 -0.04 2.10 1.56 1h5wA1 MET 222 H -0.53 0.54 -0.13 -0.55 8.47 7.80 1h5wA1 MET 222 HA -0.42 -0.01 0.37 -0.75 4.52 3.71 1h5wA1 MET 222 HB2 -0.27 0.05 0.08 -0.04 2.15 1.98 1h5wA1 MET 222 HB3 -0.24 0.14 -0.12 -0.04 2.03 1.76 1h5wA1 MET 222 HG2 -1.14 0.18 -0.03 -0.04 2.63 1.60 1h5wA1 MET 222 HG3 -0.29 -0.04 -0.07 -0.04 2.56 2.11 1h5wA1 MET 222 HE3 -1.33 0.01 -0.11 -0.04 2.10 0.63 1h5wA1 THR 223 H -0.15 0.51 -0.22 -0.55 8.28 7.87 1h5wA1 THR 223 HA -0.08 0.03 0.40 -0.75 4.39 3.99 1h5wA1 THR 223 HB -0.02 0.14 0.18 -0.04 4.32 4.58 1h5wA1 THR 223 HG23 0.00 -0.04 -0.17 -0.04 1.22 0.98 1h5wA1 PHE 224 H 0.01 0.51 -0.14 -0.55 8.34 8.16 1h5wA1 PHE 224 HA 0.01 -0.02 0.40 -0.75 4.62 4.26 1h5wA1 PHE 224 HB2 -0.14 -0.02 0.13 -0.04 3.15 3.08 1h5wA1 PHE 224 HB3 -0.28 0.19 0.17 -0.04 3.06 3.10 1h5wA1 PHE 224 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.17 1h5wA1 PHE 224 HE2 0.19 -0.02 -0.01 -0.04 7.38 7.50 1h5wA1 PHE 224 HZ 0.22 -0.00 -0.00 -0.04 7.32 7.50 1h5wA1 LEU 225 H -0.07 0.36 -0.34 -0.55 8.37 7.77 1h5wA1 LEU 225 HA -0.20 0.10 0.58 -0.75 4.35 4.08 1h5wA1 LEU 225 HB2 -0.21 0.05 0.09 -0.04 1.64 1.53 1h5wA1 LEU 225 HB3 -0.22 -0.04 0.11 -0.04 1.64 1.45 1h5wA1 LEU 225 HG -0.03 0.10 0.00 -0.04 1.64 1.67 1h5wA1 LEU 225 HD13 -0.30 -0.03 -0.06 -0.04 0.93 0.51 1h5wA1 LEU 225 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1h5wA1 GLY 226 H -0.08 0.39 -0.48 -0.55 8.43 7.72 1h5wA1 GLY 226 HA2 -0.09 0.15 0.39 -0.51 4.01 3.95 1h5wA1 GLY 226 HA3 -0.06 -0.03 0.58 -0.51 4.01 3.99 1h5wA1 ILE 227 H -0.16 0.64 -0.05 -0.55 8.25 8.13 1h5wA1 ILE 227 HA -0.21 0.08 0.74 -0.75 4.18 4.04 1h5wA1 ILE 227 HB -0.23 -0.05 0.06 -0.04 1.89 1.63 1h5wA1 ILE 227 HG12 -0.19 0.01 -0.09 -0.04 1.49 1.17 1h5wA1 ILE 227 HG13 -0.19 0.06 -0.27 -0.04 1.21 0.77 1h5wA1 ILE 227 HG23 -0.21 0.03 -0.09 -0.04 0.93 0.63 1h5wA1 ILE 227 HD13 -0.24 -0.01 -0.06 -0.04 0.88 0.52 1h5wA1 LYS 228 H -0.18 0.11 0.10 -0.55 8.42 7.90 1h5wA1 LYS 228 HA -0.08 0.01 0.32 -0.75 4.32 3.81 1h5wA1 LYS 228 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.78 1h5wA1 LYS 228 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.66 1h5wA1 LYS 228 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1h5wA1 LYS 228 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1h5wA1 LYS 228 HD2 -0.12 0.01 -0.04 -0.04 1.69 1.49 1h5wA1 LYS 228 HD3 -0.09 0.01 0.07 -0.04 1.68 1.63 1h5wA1 LYS 228 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1h5wA1 LYS 228 HE3 -0.07 -0.07 -0.01 -0.04 2.99 2.80 1h5wA1 ASN 229 H -0.04 0.25 0.06 -0.55 8.53 8.25 1h5wA1 ASN 229 HA 0.01 0.14 0.36 -0.75 4.76 4.52 1h5wA1 ASN 229 HB2 0.03 -0.04 0.07 -0.04 2.88 2.89 1h5wA1 ASN 229 HB3 -0.06 0.18 -0.28 -0.04 2.79 2.59 1h5wA1 ASN 229 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.85 1h5wA1 ASN 229 HD22 -0.10 0.38 -0.22 -0.04 7.74 7.76 1h5wA1 SER 245 HA -0.00 -0.10 0.37 -0.75 4.49 4.01 1h5wA1 SER 245 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.87 1h5wA1 SER 245 HB3 0.00 0.05 0.11 -0.04 3.93 4.04 1h5wA1 ASN 246 H -0.00 0.16 0.23 -0.55 8.53 8.37 1h5wA1 ASN 246 HA -0.00 0.21 0.82 -0.75 4.76 5.04 1h5wA1 ASN 246 HB2 -0.00 0.00 0.01 -0.04 2.88 2.85 1h5wA1 ASN 246 HB3 0.00 0.08 -0.38 -0.04 2.79 2.44 1h5wA1 ASN 246 HD21 -0.01 0.12 0.02 -0.04 7.03 7.12 1h5wA1 ASN 246 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1h5wA1 ASP 247 H -0.01 0.12 -0.03 -0.55 8.40 7.93 1h5wA1 ASP 247 HA -0.02 0.13 0.42 -0.75 4.63 4.40 1h5wA1 ASP 247 HB2 -0.01 0.02 0.14 -0.04 2.71 2.83 1h5wA1 ASP 247 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 1h5wA1 GLU 248 H -0.01 0.15 -0.14 -0.55 8.60 8.06 1h5wA1 GLU 248 HA -0.01 0.10 0.41 -0.75 4.29 4.04 1h5wA1 GLU 248 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1h5wA1 GLU 248 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 1h5wA1 GLU 248 HG2 -0.00 0.01 -0.18 -0.04 2.34 2.13 1h5wA1 GLU 248 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1h5wA1 GLN 249 H -0.01 0.09 -0.39 -0.55 8.47 7.61 1h5wA1 GLN 249 HA 0.00 0.06 0.41 -0.75 4.36 4.08 1h5wA1 GLN 249 HB2 -0.00 0.11 0.09 -0.04 2.15 2.31 1h5wA1 GLN 249 HB3 0.01 0.04 -0.00 -0.04 2.02 2.02 1h5wA1 GLN 249 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 1h5wA1 GLN 249 HG3 0.00 -0.09 0.02 -0.04 2.39 2.29 1h5wA1 GLN 249 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1h5wA1 GLN 249 HE22 0.01 0.04 0.06 -0.04 7.69 7.76 1h5wA1 ILE 250 H -0.02 0.47 -0.09 -0.55 8.25 8.05 1h5wA1 ILE 250 HA -0.04 0.17 0.49 -0.75 4.18 4.05 1h5wA1 ILE 250 HB -0.05 0.01 0.11 -0.04 1.89 1.92 1h5wA1 ILE 250 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.40 1h5wA1 ILE 250 HG13 -0.03 0.12 0.07 -0.04 1.21 1.33 1h5wA1 ILE 250 HG23 -0.10 -0.00 -0.36 -0.04 0.93 0.42 1h5wA1 ILE 250 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 1h5wA1 GLU 251 H -0.03 0.56 -0.06 -0.55 8.60 8.51 1h5wA1 GLU 251 HA -0.07 0.07 0.43 -0.75 4.29 3.97 1h5wA1 GLU 251 HB2 -0.04 0.04 0.13 -0.04 2.09 2.19 1h5wA1 GLU 251 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.10 1h5wA1 GLU 251 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1h5wA1 GLU 251 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.13 1h5wA1 SER 252 H -0.01 0.65 -0.10 -0.55 8.46 8.46 1h5wA1 SER 252 HA 0.02 -0.02 0.46 -0.75 4.49 4.19 1h5wA1 SER 252 HB2 -0.00 0.07 0.14 -0.04 3.95 4.13 1h5wA1 SER 252 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.87 1h5wA1 SER 253 H -0.00 0.50 -0.22 -0.55 8.46 8.19 1h5wA1 SER 253 HA -0.04 -0.06 0.46 -0.75 4.49 4.11 1h5wA1 SER 253 HB2 -0.02 0.12 0.28 -0.04 3.95 4.29 1h5wA1 SER 253 HB3 -0.07 0.11 0.15 -0.04 3.93 4.08 1h5wA1 GLY 254 H 0.05 0.51 -0.11 -0.55 8.43 8.34 1h5wA1 GLY 254 HA2 0.40 0.12 0.35 -0.51 4.01 4.36 1h5wA1 GLY 254 HA3 0.28 0.08 0.35 -0.51 4.01 4.21 1h5wA1 THR 255 H 0.14 0.51 -0.20 -0.55 8.28 8.18 1h5wA1 THR 255 HA 0.20 -0.07 0.45 -0.75 4.39 4.22 1h5wA1 THR 255 HB 0.05 0.17 0.21 -0.04 4.32 4.70 1h5wA1 THR 255 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.12 1h5wA1 VAL 256 H 0.04 0.52 -0.35 -0.55 8.24 7.90 1h5wA1 VAL 256 HA -0.10 -0.08 0.43 -0.75 4.13 3.63 1h5wA1 VAL 256 HB -0.30 0.32 0.21 -0.04 2.12 2.31 1h5wA1 VAL 256 HG13 -0.38 -0.04 0.01 -0.04 0.97 0.52 1h5wA1 VAL 256 HG23 -0.10 0.05 0.13 -0.04 0.95 1.00 1h5wA1 PHE 257 H 0.27 0.38 -0.23 -0.55 8.34 8.21 1h5wA1 PHE 257 HA -0.03 0.32 0.83 -0.75 4.62 4.98 1h5wA1 PHE 257 HB2 0.40 0.11 0.18 -0.04 3.15 3.80 1h5wA1 PHE 257 HB3 0.13 -0.06 0.07 -0.04 3.06 3.16 1h5wA1 PHE 257 HD2 0.08 0.10 0.12 -0.04 7.28 7.54 1h5wA1 PHE 257 HE2 -0.14 0.10 0.02 -0.04 7.38 7.32 1h5wA1 PHE 257 HZ 0.02 -0.07 -0.01 -0.04 7.32 7.21 1h5wA1 LEU 258 H 0.16 0.48 0.09 -0.55 8.37 8.54 1h5wA1 LEU 258 HA -0.57 0.05 0.45 -0.75 4.35 3.52 1h5wA1 LEU 258 HB2 -0.12 0.07 0.06 -0.04 1.64 1.61 1h5wA1 LEU 258 HB3 0.07 0.01 0.11 -0.04 1.64 1.78 1h5wA1 LEU 258 HG -0.12 -0.04 -0.18 -0.04 1.64 1.26 1h5wA1 LEU 258 HD13 -0.37 0.01 -0.10 -0.04 0.93 0.43 1h5wA1 LEU 258 HD23 0.09 0.00 -0.01 -0.04 0.89 0.94 1h5wA1 LYS 259 H -0.03 0.74 -0.06 -0.55 8.42 8.51 1h5wA1 LYS 259 HA -0.06 -0.01 0.37 -0.75 4.32 3.87 1h5wA1 LYS 259 HB2 -0.03 0.34 0.18 -0.04 1.87 2.32 1h5wA1 LYS 259 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.72 1h5wA1 LYS 259 HG2 -0.05 -0.05 -0.06 -0.04 1.46 1.26 1h5wA1 LYS 259 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.40 1h5wA1 LYS 259 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1h5wA1 LYS 259 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1h5wA1 LYS 259 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 1h5wA1 LYS 259 HE3 -0.07 0.06 0.04 -0.04 2.99 2.98 1h5wA1 SER 260 H -0.08 0.31 -0.24 -0.55 8.46 7.91 1h5wA1 SER 260 HA -0.02 -0.02 0.36 -0.75 4.49 4.06 1h5wA1 SER 260 HB2 -0.02 0.31 -0.18 -0.04 3.95 4.02 1h5wA1 SER 260 HB3 0.08 -0.04 -0.12 -0.04 3.93 3.81 1h5wA1 ARG 261 H -0.15 0.36 -0.32 -0.55 8.46 7.80 1h5wA1 ARG 261 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 1h5wA1 ARG 261 HB2 -0.44 0.12 0.12 -0.04 1.90 1.66 1h5wA1 ARG 261 HB3 -0.39 -0.10 -0.06 -0.04 1.80 1.21 1h5wA1 ARG 261 HG2 0.07 -0.09 -0.08 -0.04 1.67 1.54 1h5wA1 ARG 261 HG3 -0.20 0.25 0.04 -0.04 1.67 1.72 1h5wA1 ARG 261 HD2 -1.47 0.05 -0.13 -0.04 3.22 1.63 1h5wA1 ARG 261 HD3 -0.68 -0.10 -0.10 -0.04 3.22 2.31 1h5wA1 GLU 262 H -0.16 0.68 -0.07 -0.55 8.60 8.51 1h5wA1 GLU 262 HA -0.17 0.01 0.45 -0.75 4.29 3.83 1h5wA1 GLU 262 HB2 -0.09 0.11 0.13 -0.04 2.09 2.21 1h5wA1 GLU 262 HB3 -0.09 -0.06 0.04 -0.04 1.99 1.84 1h5wA1 GLU 262 HG2 -0.18 0.00 0.04 -0.04 2.34 2.16 1h5wA1 GLU 262 HG3 -0.20 0.23 0.04 -0.04 2.34 2.37 1h5wA1 GLU 263 H -0.05 0.52 -0.16 -0.55 8.60 8.37 1h5wA1 GLU 263 HA -0.02 0.02 0.46 -0.75 4.29 3.99 1h5wA1 GLU 263 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 1h5wA1 GLU 263 HB3 -0.01 0.14 0.17 -0.04 1.99 2.25 1h5wA1 GLU 263 HG2 -0.01 0.00 -0.19 -0.04 2.34 2.11 1h5wA1 GLU 263 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.28 1h5wA1 ALA 264 H 0.03 0.48 -0.16 -0.55 8.40 8.20 1h5wA1 ALA 264 HA 0.04 0.06 0.53 -0.75 4.34 4.21 1h5wA1 ALA 264 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1h5wA1 CYS 265 H 0.04 0.46 -0.28 -0.55 8.50 8.17 1h5wA1 CYS 265 HA 0.08 -0.03 0.34 -0.75 4.58 4.21 1h5wA1 CYS 265 HB2 -0.03 0.18 0.09 -0.04 2.97 3.17 1h5wA1 CYS 265 HB3 -0.05 0.17 0.12 -0.04 2.97 3.16 1h5wA1 GLU 266 H -0.00 0.41 -0.33 -0.55 8.60 8.13 1h5wA1 GLU 266 HA 0.00 0.05 0.45 -0.75 4.29 4.04 1h5wA1 GLU 266 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 1h5wA1 GLU 266 HB3 0.00 0.19 0.16 -0.04 1.99 2.30 1h5wA1 GLU 266 HG2 0.03 -0.03 -0.21 -0.04 2.34 2.09 1h5wA1 GLU 266 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1h5wA1 LYS 267 H 0.03 0.38 -0.22 -0.55 8.42 8.06 1h5wA1 LYS 267 HA 0.19 0.01 0.40 -0.75 4.32 4.17 1h5wA1 LYS 267 HB2 0.07 0.12 0.16 -0.04 1.87 2.18 1h5wA1 LYS 267 HB3 0.23 -0.01 -0.03 -0.04 1.79 1.94 1h5wA1 LYS 267 HG2 -0.06 -0.09 -0.03 -0.04 1.46 1.24 1h5wA1 LYS 267 HG3 -0.00 0.21 0.11 -0.04 1.46 1.74 1h5wA1 LYS 267 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 1h5wA1 LYS 267 HD3 -0.11 0.18 0.05 -0.04 1.68 1.76 1h5wA1 LYS 267 HE2 -0.21 0.00 0.00 -0.04 2.99 2.75 1h5wA1 LYS 267 HE3 -0.07 -0.03 0.00 -0.04 2.99 2.85 1h5wA1 ILE 268 H -0.00 0.55 -0.25 -0.55 8.25 8.00 1h5wA1 ILE 268 HA -0.05 0.02 0.38 -0.75 4.18 3.77 1h5wA1 ILE 268 HB -0.13 0.15 0.11 -0.04 1.89 1.98 1h5wA1 ILE 268 HG12 -0.19 -0.06 -0.04 -0.04 1.49 1.16 1h5wA1 ILE 268 HG13 -0.10 0.19 -0.00 -0.04 1.21 1.25 1h5wA1 ILE 268 HG23 -0.22 -0.03 -0.19 -0.04 0.93 0.45 1h5wA1 ILE 268 HD13 -0.80 -0.03 -0.16 -0.04 0.88 -0.14 1h5wA1 ASN 269 H -0.01 0.52 -0.21 -0.55 8.53 8.29 1h5wA1 ASN 269 HA 0.02 -0.23 0.48 -0.75 4.76 4.28 1h5wA1 ASN 269 HB2 0.01 0.08 0.16 -0.04 2.88 3.08 1h5wA1 ASN 269 HB3 0.01 0.07 0.04 -0.04 2.79 2.87 1h5wA1 ASN 269 HD21 -0.00 0.33 -0.07 -0.04 7.03 7.25 1h5wA1 ASN 269 HD22 -0.00 -0.07 -0.03 -0.04 7.74 7.60 1h5wA1 GLU 270 H 0.02 0.55 -0.14 -0.55 8.60 8.48 1h5wA1 GLU 270 HA -0.00 0.03 0.42 -0.75 4.29 3.98 1h5wA1 GLU 270 HB2 0.12 0.06 0.12 -0.04 2.09 2.35 1h5wA1 GLU 270 HB3 0.07 -0.05 0.01 -0.04 1.99 1.98 1h5wA1 GLU 270 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 1h5wA1 GLU 270 HG3 0.04 0.27 0.11 -0.04 2.34 2.72 1h5wA1 LEU 271 H -0.16 0.48 -0.25 -0.55 8.37 7.89 1h5wA1 LEU 271 HA -0.44 0.07 0.54 -0.75 4.35 3.77 1h5wA1 LEU 271 HB2 -0.85 -0.01 0.05 -0.04 1.64 0.78 1h5wA1 LEU 271 HB3 -0.62 0.04 0.12 -0.04 1.64 1.13 1h5wA1 LEU 271 HG -0.99 -0.01 -0.25 -0.04 1.64 0.35 1h5wA1 LEU 271 HD13 -0.58 -0.01 0.03 -0.04 0.93 0.34 1h5wA1 LEU 271 HD23 -0.54 0.01 -0.15 -0.04 0.89 0.18 1h5wA1 TYR 272 H -0.08 0.53 -0.02 -0.55 8.29 8.17 1h5wA1 TYR 272 HA 0.02 0.19 0.91 -0.75 4.56 4.94 1h5wA1 TYR 272 HB2 0.09 0.05 0.04 -0.04 3.06 3.20 1h5wA1 TYR 272 HB3 0.24 -0.06 0.10 -0.04 2.98 3.23 1h5wA1 TYR 272 HD2 0.12 0.04 -0.02 -0.04 7.15 7.26 1h5wA1 TYR 272 HE2 0.17 0.00 -0.02 -0.04 6.85 6.96 1h5wA1 GLY 273 H 0.03 0.40 -0.18 -0.55 8.43 8.14 1h5wA1 GLY 273 HA2 0.03 0.11 0.37 -0.51 4.01 4.00 1h5wA1 GLY 273 HA3 0.05 -0.03 0.43 -0.51 4.01 3.96 1h5wA1 LEU 274 H 0.06 0.07 0.05 -0.55 8.37 8.00 1h5wA1 LEU 274 HA 0.02 0.22 0.80 -0.75 4.35 4.63 1h5wA1 LEU 274 HB2 0.00 -0.04 -0.06 -0.04 1.64 1.50 1h5wA1 LEU 274 HB3 -0.04 -0.07 0.13 -0.04 1.64 1.62 1h5wA1 LEU 274 HG 0.11 0.03 -0.27 -0.04 1.64 1.48 1h5wA1 LEU 274 HD13 -0.31 -0.01 -0.05 -0.04 0.93 0.52 1h5wA1 LEU 274 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.76 1h5wA1 ASN 275 H -0.00 0.18 0.09 -0.55 8.53 8.25 1h5wA1 ASN 275 HA 0.00 0.23 0.85 -0.75 4.76 5.10 1h5wA1 ASN 275 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 1h5wA1 ASN 275 HB3 0.01 -0.01 0.15 -0.04 2.79 2.89 1h5wA1 ASN 275 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.87 1h5wA1 ASN 275 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1h5wA1 VAL 276 H -0.00 0.00 -0.16 -0.55 8.24 7.54 1h5wA1 VAL 276 HA 0.06 0.29 0.49 -0.75 4.13 4.22 1h5wA1 VAL 276 HB 0.02 -0.02 0.01 -0.04 2.12 2.09 1h5wA1 VAL 276 HG13 0.28 -0.00 -0.16 -0.04 0.97 1.05 1h5wA1 VAL 276 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.83 1h5wA1 LYS 277 H 0.08 0.50 0.36 -0.55 8.42 8.80 1h5wA1 LYS 277 HA -0.08 0.16 0.79 -0.75 4.32 4.44 1h5wA1 LYS 277 HB2 -0.02 -0.08 0.02 -0.04 1.87 1.75 1h5wA1 LYS 277 HB3 -0.07 0.01 -0.01 -0.04 1.79 1.68 1h5wA1 LYS 277 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.35 1h5wA1 LYS 277 HG3 -0.01 0.19 -0.39 -0.04 1.46 1.21 1h5wA1 LYS 277 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1h5wA1 LYS 277 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 1h5wA1 LYS 277 HE2 0.00 0.05 -0.08 -0.04 2.99 2.92 1h5wA1 LYS 277 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.81 1h5wA1 VAL 278 H -0.28 0.28 0.17 -0.55 8.24 7.87 1h5wA1 VAL 278 HA -0.62 0.32 0.94 -0.75 4.13 4.02 1h5wA1 VAL 278 HB -2.19 -0.02 -0.19 -0.04 2.12 -0.32 1h5wA1 VAL 278 HG13 -0.58 -0.01 -0.20 -0.04 0.97 0.13 1h5wA1 VAL 278 HG23 -1.28 0.00 -0.17 -0.04 0.95 -0.53 1h5wA1 LYS 279 H -0.27 0.53 0.29 -0.55 8.42 8.42 1h5wA1 LYS 279 HA -0.12 0.08 0.57 -0.75 4.32 4.10 1h5wA1 LYS 279 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 1h5wA1 LYS 279 HB3 -0.07 0.02 -0.24 -0.04 1.79 1.47 1h5wA1 LYS 279 HG2 -0.05 -0.01 -0.17 -0.04 1.46 1.20 1h5wA1 LYS 279 HG3 0.02 0.23 -0.48 -0.04 1.46 1.19 1h5wA1 LYS 279 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1h5wA1 LYS 279 HD3 -0.01 -0.07 -0.14 -0.04 1.68 1.42 1h5wA1 LYS 279 HE2 0.02 0.18 -0.11 -0.04 2.99 3.04 1h5wA1 LYS 279 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 1h5wA1 PHE 280 H 0.20 0.11 0.17 -0.55 8.34 8.27 1h5wA1 PHE 280 HA -0.03 0.17 0.67 -0.75 4.62 4.68 1h5wA1 PHE 280 HB2 0.02 -0.03 0.21 -0.04 3.15 3.32 1h5wA1 PHE 280 HB3 -0.00 0.04 0.12 -0.04 3.06 3.18 1h5wA1 PHE 280 HD2 -0.10 0.00 0.10 -0.04 7.28 7.24 1h5wA1 PHE 280 HE2 -0.06 0.04 0.01 -0.04 7.38 7.32 1h5wA1 PHE 280 HZ 0.18 -0.04 -0.01 -0.04 7.32 7.41 1h5wA1 ARG 281 H 0.05 0.87 0.43 -0.55 8.46 9.26 1h5wA1 ARG 281 HA 0.07 -0.02 0.35 -0.75 4.34 3.98 1h5wA1 ARG 281 HB2 0.05 0.12 -0.14 -0.04 1.90 1.89 1h5wA1 ARG 281 HB3 0.07 -0.01 0.07 -0.04 1.80 1.89 1h5wA1 ARG 281 HG2 0.08 -0.11 -0.08 -0.04 1.67 1.52 1h5wA1 ARG 281 HG3 0.07 -0.09 0.00 -0.04 1.67 1.61 1h5wA1 ARG 281 HD2 0.07 0.50 0.03 -0.04 3.22 3.77 1h5wA1 ARG 281 HD3 0.07 -0.10 -0.02 -0.04 3.22 3.13 1h5wA1 TYR 282 H 0.22 0.13 -0.10 -0.55 8.29 7.98 1h5wA1 TYR 282 HA 0.01 0.01 0.61 -0.75 4.56 4.45 1h5wA1 TYR 282 HB2 -0.01 0.02 0.05 -0.04 3.06 3.07 1h5wA1 TYR 282 HB3 -0.03 0.04 0.08 -0.04 2.98 3.03 1h5wA1 TYR 282 HD2 -0.04 0.04 -0.11 -0.04 7.15 7.01 1h5wA1 TYR 282 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1h5wA1 ASP 283 H -0.45 0.01 0.11 -0.55 8.40 7.52 1h5wA1 ASP 283 HA -0.11 0.29 0.97 -0.75 4.63 5.03 1h5wA1 ASP 283 HB2 -0.08 0.13 -0.04 -0.04 2.71 2.68 1h5wA1 ASP 283 HB3 -0.17 -0.15 0.17 -0.04 2.70 2.51 1h5wA1 ILE 284 H -0.33 0.05 0.06 -0.55 8.25 7.49 1h5wA1 ILE 284 HA -0.25 0.04 0.16 -0.75 4.18 3.37 1h5wA1 ILE 284 HB -0.10 0.23 0.43 -0.04 1.89 2.41 1h5wA1 ILE 284 HG12 -0.04 -0.07 -0.08 -0.04 1.49 1.26 1h5wA1 ILE 284 HG13 -0.36 0.02 -0.64 -0.04 1.21 0.19 1h5wA1 ILE 284 HG23 -0.03 -0.02 0.05 -0.04 0.93 0.89 1h5wA1 ILE 284 HD13 0.14 -0.01 0.00 -0.04 0.88 0.97