============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 6 1.000 25.107 128.304 8.956 -99.200 -91.000 TYR 10 0.840 21.104 131.185 5.788 -99.200 -91.000 TRP 14 1.040 35.144 124.789 -1.049 -99.200 -91.000 TRP6 14 1.020 35.375 122.862 -2.422 -99.200 -91.000 PHE 16 1.000 30.366 120.648 4.865 -99.200 -91.000 HIS 18 0.900 39.132 126.628 5.816 -99.200 -91.000 TYR 21 0.840 28.784 125.745 12.296 -99.200 -91.000 PHE 22 1.000 33.116 131.178 17.494 -99.200 -91.000 HIS 31 0.900 38.089 131.274 10.584 -99.200 -91.000 TYR 35 0.840 47.264 125.637 1.043 -99.200 -91.000 PHE 40 1.000 26.234 131.426 5.239 -99.200 -91.000 TYR 46 0.840 13.059 131.008 1.568 -99.200 -91.000 PHE 48 1.000 7.533 138.135 -5.583 -99.200 -91.000 HIS 50 0.900 12.915 142.084 6.222 -99.200 -91.000 PHE 51 1.000 14.473 136.726 1.148 -99.200 -91.000 PHE 69 1.000 22.708 138.602 2.880 -99.200 -91.000 TYR 70 0.840 25.621 134.998 -4.098 -99.200 -91.000 HIS 78 0.900 22.318 134.271 -12.995 -99.200 -91.000 PHE 83 1.000 23.155 143.954 0.607 -99.200 -91.000 PHE 85 1.000 29.133 143.767 2.914 -99.200 -91.000 TYR 94 0.840 35.562 145.545 4.123 -99.200 -91.000 PHE 101 1.000 24.454 139.265 -12.500 -99.200 -91.000 TYR 113 0.840 34.768 155.041 -0.086 -99.200 -91.000 TRP 115 1.040 25.680 154.907 7.560 -99.200 -91.000 TRP6 115 1.020 24.988 154.132 5.434 -99.200 -91.000 PHE 116 1.000 28.047 150.751 8.872 -99.200 -91.000 PHE 122 1.000 28.572 140.343 14.627 -99.200 -91.000 HIS 123 0.900 27.144 148.568 11.528 -99.200 -91.000 TYR 124 0.840 20.086 143.780 12.383 -99.200 -91.000 TYR 125 0.840 25.836 145.036 6.009 -99.200 -91.000 TRP 129 1.040 12.263 139.558 -5.050 -99.200 -91.000 TRP6 129 1.020 12.726 137.249 -5.093 -99.200 -91.000 TYR 132 0.840 3.224 146.201 -5.318 -99.200 -91.000 PHE 136 1.000 20.162 145.668 -3.685 -99.200 -91.000 PHE 146 1.000 16.004 146.320 -11.125 -99.200 -91.000 PHE 156 1.000 10.954 143.313 -9.557 -99.200 -91.000 PHE 158 1.000 5.954 139.064 -11.409 -99.200 -91.000 TYR 165 0.840 23.228 130.382 -3.520 -99.200 -91.000 TRP 169 1.040 37.459 131.865 -3.459 -99.200 -91.000 TRP6 169 1.020 36.772 129.818 -2.491 -99.200 -91.000 TRP 174 1.040 36.953 141.101 -9.169 -99.200 -91.000 TRP6 174 1.020 35.234 142.002 -7.823 -99.200 -91.000 TRP 185 1.040 47.324 134.954 -0.441 -99.200 -91.000 TRP6 185 1.020 45.087 134.471 0.098 -99.200 -91.000 PHE 190 1.000 43.171 137.783 4.445 -99.200 -91.000 TYR 194 0.840 28.499 135.788 7.264 -99.200 -91.000 PHE 197 1.000 23.405 133.052 11.076 -99.200 -91.000 HIS 198 0.900 13.949 137.928 9.490 -99.200 -91.000 PHE 210 1.000 1.811 126.930 -6.392 -99.200 -91.000 TRP 218 1.040 5.565 140.670 6.626 -99.200 -91.000 TRP6 218 1.020 7.304 142.128 5.989 -99.200 -91.000 TRP 219 1.040 6.359 139.731 0.912 -99.200 -91.000 TRP6 219 1.020 6.912 138.155 2.575 -99.200 -91.000 PHE 224 1.000 5.862 146.875 3.885 -99.200 -91.000 PHE 230 1.000 13.489 159.758 7.949 -99.200 -91.000 TYR 232 0.840 11.884 157.094 -3.131 -99.200 -91.000 TRP 237 1.040 23.536 162.287 3.697 -99.200 -91.000 TRP6 237 1.020 24.016 164.545 3.125 -99.200 -91.000 TYR 242 0.840 28.122 158.428 3.614 -99.200 -91.000 TYR 245 0.840 30.236 152.396 -11.747 -99.200 -91.000 TYR 247 0.840 22.541 150.457 -12.999 -99.200 -91.000 TYR 254 0.840 22.480 151.189 -18.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1un1A1 PRO 6 HA -0.93 -0.10 0.14 -0.51 4.44 3.04 1un1A1 PRO 6 HB2 -0.16 -0.03 -0.15 -0.04 2.28 1.90 1un1A1 PRO 6 HB3 -0.41 -0.02 -0.11 -0.04 2.02 1.44 1un1A1 PRO 6 HG2 -0.33 -0.02 -0.10 -0.04 2.03 1.54 1un1A1 PRO 6 HG3 -0.04 0.01 -0.10 -0.04 2.03 1.86 1un1A1 PRO 6 HD2 -0.27 -0.01 -0.02 -0.04 3.68 3.34 1un1A1 PRO 6 HD3 -0.10 0.00 -0.06 -0.04 3.65 3.45 1un1A1 VAL 7 H -0.32 0.12 0.03 -0.55 8.24 7.53 1un1A1 VAL 7 HA -0.02 0.19 0.87 -0.75 4.13 4.41 1un1A1 VAL 7 HB 0.10 0.00 -0.03 -0.04 2.12 2.16 1un1A1 VAL 7 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 1un1A1 VAL 7 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 1un1A1 ASP 8 H 0.04 0.13 0.11 -0.55 8.40 8.13 1un1A1 ASP 8 HA 0.10 0.09 0.47 -0.75 4.63 4.53 1un1A1 ASP 8 HB2 0.03 -0.02 0.20 -0.04 2.71 2.88 1un1A1 ASP 8 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 1un1A1 VAL 9 H 0.20 0.53 0.29 -0.55 8.24 8.71 1un1A1 VAL 9 HA 0.11 0.14 0.73 -0.75 4.13 4.36 1un1A1 VAL 9 HB 0.10 -0.12 0.19 -0.04 2.12 2.25 1un1A1 VAL 9 HG13 0.12 0.02 -0.08 -0.04 0.97 0.98 1un1A1 VAL 9 HG23 0.19 0.06 -0.07 -0.04 0.95 1.09 1un1A1 ALA 10 H 0.10 0.08 0.11 -0.55 8.40 8.14 1un1A1 ALA 10 HA 0.18 0.20 0.48 -0.75 4.34 4.45 1un1A1 ALA 10 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1un1A1 PHE 11 H -0.03 0.71 0.21 -0.55 8.34 8.69 1un1A1 PHE 11 HA -0.99 0.05 0.29 -0.75 4.62 3.22 1un1A1 PHE 11 HB2 -1.01 0.09 0.06 -0.04 3.15 2.25 1un1A1 PHE 11 HB3 -0.25 -0.08 0.16 -0.04 3.06 2.85 1un1A1 PHE 11 HD2 -0.77 -0.01 -0.15 -0.04 7.28 6.31 1un1A1 PHE 11 HE2 -1.34 0.01 -0.20 -0.04 7.38 5.81 1un1A1 PHE 11 HZ -0.36 -0.03 -0.35 -0.04 7.32 6.54 1un1A1 GLY 12 H 0.06 0.09 -0.14 -0.55 8.43 7.88 1un1A1 GLY 12 HA2 -0.16 0.28 0.30 -0.51 4.01 3.92 1un1A1 GLY 12 HA3 -0.01 -0.00 0.28 -0.51 4.01 3.77 1un1A1 ARG 13 H -0.05 0.23 -0.38 -0.55 8.46 7.72 1un1A1 ARG 13 HA -0.04 0.04 0.62 -0.75 4.34 4.20 1un1A1 ARG 13 HB2 0.01 -0.10 0.13 -0.04 1.90 1.90 1un1A1 ARG 13 HB3 0.01 0.25 0.15 -0.04 1.80 2.17 1un1A1 ARG 13 HG2 0.01 0.03 -0.12 -0.04 1.67 1.55 1un1A1 ARG 13 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 1un1A1 ARG 13 HD2 0.04 -0.05 0.06 -0.04 3.22 3.22 1un1A1 ARG 13 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 1un1A1 ASN 14 H -0.15 0.36 -0.02 -0.55 8.53 8.17 1un1A1 ASN 14 HA -0.17 0.13 0.79 -0.75 4.76 4.75 1un1A1 ASN 14 HB2 -0.12 0.13 0.09 -0.04 2.88 2.94 1un1A1 ASN 14 HB3 -0.58 -0.10 0.02 -0.04 2.79 2.10 1un1A1 ASN 14 HD21 0.02 -0.12 0.12 -0.04 7.03 7.02 1un1A1 ASN 14 HD22 0.10 0.50 0.16 -0.04 7.74 8.46 1un1A1 TYR 15 H -0.37 0.42 0.17 -0.55 8.29 7.96 1un1A1 TYR 15 HA -0.21 0.16 0.94 -0.75 4.56 4.69 1un1A1 TYR 15 HB2 -1.78 0.08 -0.01 -0.04 3.06 1.31 1un1A1 TYR 15 HB3 -0.84 -0.02 -0.13 -0.04 2.98 1.95 1un1A1 TYR 15 HD2 -0.06 0.05 -0.33 -0.04 7.15 6.77 1un1A1 TYR 15 HE2 0.25 0.02 -0.19 -0.04 6.85 6.88 1un1A1 VAL 16 H 0.04 0.72 0.31 -0.55 8.24 8.76 1un1A1 VAL 16 HA 0.02 0.13 0.61 -0.75 4.13 4.14 1un1A1 VAL 16 HB 0.04 0.09 0.07 -0.04 2.12 2.28 1un1A1 VAL 16 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1un1A1 VAL 16 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 1un1A1 PRO 17 HA 0.23 0.12 0.76 -0.51 4.44 5.04 1un1A1 PRO 17 HB2 -0.80 -0.05 -0.03 -0.04 2.28 1.37 1un1A1 PRO 17 HB3 -0.13 0.06 0.10 -0.04 2.02 2.01 1un1A1 PRO 17 HG2 -0.88 0.01 0.08 -0.04 2.03 1.20 1un1A1 PRO 17 HG3 -0.14 0.06 0.06 -0.04 2.03 1.97 1un1A1 PRO 17 HD2 -0.05 0.12 0.23 -0.04 3.68 3.94 1un1A1 PRO 17 HD3 0.32 0.14 0.08 -0.04 3.65 4.14 1un1A1 THR 18 H 0.30 0.52 0.36 -0.55 8.28 8.90 1un1A1 THR 18 HA 0.40 0.25 0.92 -0.75 4.39 5.21 1un1A1 THR 18 HB 0.29 -0.03 0.07 -0.04 4.32 4.61 1un1A1 THR 18 HG23 0.21 0.03 -0.22 -0.04 1.22 1.19 1un1A1 TRP 19 H 0.47 0.29 0.21 -0.55 7.97 8.39 1un1A1 TRP 19 HA 0.26 0.08 0.53 -0.75 4.62 4.74 1un1A1 TRP 19 HB2 0.19 0.11 -0.10 -0.04 3.23 3.39 1un1A1 TRP 19 HB3 0.28 -0.07 0.03 -0.04 3.23 3.43 1un1A1 TRP 19 HD1 0.42 0.14 -0.18 -0.04 7.22 7.57 1un1A1 TRP 19 HE1 0.34 0.01 0.04 -0.04 10.20 10.55 1un1A1 TRP 19 HE3 0.10 0.14 0.13 -0.04 7.59 7.92 1un1A1 TRP 19 HZ2 0.13 0.03 0.04 -0.04 7.44 7.60 1un1A1 TRP 19 HZ3 0.04 0.01 0.04 -0.04 7.13 7.18 1un1A1 TRP 19 HH2 0.05 0.00 0.03 -0.04 7.19 7.23 1un1A1 ALA 20 H -0.67 0.15 0.12 -0.55 8.40 7.44 1un1A1 ALA 20 HA -0.30 -0.01 0.40 -0.75 4.34 3.67 1un1A1 ALA 20 HB3 -0.20 0.07 0.13 -0.04 1.41 1.37 1un1A1 PHE 21 H 0.25 0.12 0.05 -0.55 8.34 8.20 1un1A1 PHE 21 HA 0.06 0.12 0.29 -0.75 4.62 4.34 1un1A1 PHE 21 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.13 1un1A1 PHE 21 HB3 0.02 0.07 0.01 -0.04 3.06 3.12 1un1A1 PHE 21 HD2 0.02 -0.10 -0.17 -0.04 7.28 6.99 1un1A1 PHE 21 HE2 0.07 -0.00 -0.25 -0.04 7.38 7.16 1un1A1 PHE 21 HZ 0.07 0.10 -0.06 -0.04 7.32 7.39 1un1A1 ASP 22 H 0.14 0.01 -0.23 -0.55 8.40 7.78 1un1A1 ASP 22 HA 0.06 0.20 0.55 -0.75 4.63 4.68 1un1A1 ASP 22 HB2 0.00 0.04 0.11 -0.04 2.71 2.83 1un1A1 ASP 22 HB3 0.04 -0.03 0.06 -0.04 2.70 2.74 1un1A1 HIS 23 H 0.24 0.46 -0.45 -0.55 8.41 8.12 1un1A1 HIS 23 HA -0.11 0.12 0.73 -0.75 4.63 4.62 1un1A1 HIS 23 HB2 0.08 0.22 0.13 -0.04 3.26 3.65 1un1A1 HIS 23 HB3 0.10 0.01 0.18 -0.04 3.20 3.44 1un1A1 HIS 23 HD2 0.12 0.13 -0.21 -0.04 6.97 6.97 1un1A1 HIS 23 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.59 1un1A1 ILE 24 H 0.01 0.33 -0.19 -0.55 8.25 7.85 1un1A1 ILE 24 HA -0.12 0.37 1.05 -0.75 4.18 4.72 1un1A1 ILE 24 HB -0.17 0.05 0.17 -0.04 1.89 1.90 1un1A1 ILE 24 HG12 -0.00 0.02 -0.04 -0.04 1.49 1.43 1un1A1 ILE 24 HG13 0.06 0.05 -0.10 -0.04 1.21 1.18 1un1A1 ILE 24 HG23 -0.90 -0.03 -0.20 -0.04 0.93 -0.25 1un1A1 ILE 24 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.71 1un1A1 LYS 25 H -0.18 0.60 0.23 -0.55 8.42 8.51 1un1A1 LYS 25 HA -0.21 0.13 0.81 -0.75 4.32 4.30 1un1A1 LYS 25 HB2 0.13 -0.08 0.08 -0.04 1.87 1.96 1un1A1 LYS 25 HB3 -0.29 0.01 -0.03 -0.04 1.79 1.44 1un1A1 LYS 25 HG2 -0.43 0.07 -0.17 -0.04 1.46 0.89 1un1A1 LYS 25 HG3 -0.11 -0.01 -0.09 -0.04 1.46 1.21 1un1A1 LYS 25 HD2 -0.19 -0.04 -0.07 -0.04 1.69 1.35 1un1A1 LYS 25 HD3 -0.23 0.06 -0.60 -0.04 1.68 0.86 1un1A1 LYS 25 HE2 -0.24 -0.04 -0.03 -0.04 2.99 2.64 1un1A1 LYS 25 HE3 -0.43 0.20 -0.03 -0.04 2.99 2.69 1un1A1 TYR 26 H -0.10 0.20 0.17 -0.55 8.29 8.01 1un1A1 TYR 26 HA -0.16 0.20 0.89 -0.75 4.56 4.75 1un1A1 TYR 26 HB2 -0.20 -0.01 0.11 -0.04 3.06 2.92 1un1A1 TYR 26 HB3 -0.14 -0.08 -0.01 -0.04 2.98 2.70 1un1A1 TYR 26 HD2 -0.22 -0.03 0.02 -0.04 7.15 6.89 1un1A1 TYR 26 HE2 -0.30 0.07 -0.03 -0.04 6.85 6.54 1un1A1 PHE 27 H 0.19 0.81 0.38 -0.55 8.34 9.17 1un1A1 PHE 27 HA 0.04 0.15 0.91 -0.75 4.62 4.97 1un1A1 PHE 27 HB2 0.03 0.05 0.00 -0.04 3.15 3.19 1un1A1 PHE 27 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 1un1A1 PHE 27 HD2 0.01 0.02 -0.17 -0.04 7.28 7.10 1un1A1 PHE 27 HE2 0.03 0.01 -0.13 -0.04 7.38 7.24 1un1A1 PHE 27 HZ 0.04 0.02 -0.11 -0.04 7.32 7.23 1un1A1 ASN 28 H 0.16 0.22 0.15 -0.55 8.53 8.51 1un1A1 ASN 28 HA 0.07 0.09 0.37 -0.75 4.76 4.54 1un1A1 ASN 28 HB2 0.10 0.03 -0.14 -0.04 2.88 2.82 1un1A1 ASN 28 HB3 0.06 0.06 0.19 -0.04 2.79 3.06 1un1A1 ASN 28 HD21 0.05 0.05 0.03 -0.04 7.03 7.11 1un1A1 ASN 28 HD22 0.05 0.01 0.07 -0.04 7.74 7.83 1un1A1 GLY 29 H 0.04 0.12 -0.13 -0.55 8.43 7.92 1un1A1 GLY 29 HA2 0.01 0.05 0.25 -0.51 4.01 3.82 1un1A1 GLY 29 HA3 0.04 0.12 0.38 -0.51 4.01 4.03 1un1A1 GLY 30 H 0.11 0.27 -0.48 -0.55 8.43 7.79 1un1A1 GLY 30 HA2 0.18 0.04 0.29 -0.51 4.01 4.01 1un1A1 GLY 30 HA3 0.13 0.07 0.72 -0.51 4.01 4.42 1un1A1 ASN 31 H 0.13 0.37 -0.10 -0.55 8.53 8.38 1un1A1 ASN 31 HA 0.24 0.09 0.54 -0.75 4.76 4.89 1un1A1 ASN 31 HB2 0.08 0.10 0.13 -0.04 2.88 3.15 1un1A1 ASN 31 HB3 0.06 -0.07 0.05 -0.04 2.79 2.80 1un1A1 ASN 31 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 1un1A1 ASN 31 HD22 0.04 -0.03 0.03 -0.04 7.74 7.75 1un1A1 GLU 32 H 0.18 0.32 -0.01 -0.55 8.60 8.55 1un1A1 GLU 32 HA 0.16 0.36 0.75 -0.75 4.29 4.81 1un1A1 GLU 32 HB2 -0.05 0.02 -0.04 -0.04 2.09 1.99 1un1A1 GLU 32 HB3 0.11 -0.14 -0.01 -0.04 1.99 1.92 1un1A1 GLU 32 HG2 0.11 -0.04 -0.22 -0.04 2.34 2.15 1un1A1 GLU 32 HG3 0.10 0.19 0.08 -0.04 2.34 2.67 1un1A1 ILE 33 H 0.27 0.56 0.31 -0.55 8.25 8.84 1un1A1 ILE 33 HA 0.07 0.28 0.89 -0.75 4.18 4.66 1un1A1 ILE 33 HB -0.57 0.08 0.05 -0.04 1.89 1.42 1un1A1 ILE 33 HG12 0.15 -0.03 -0.07 -0.04 1.49 1.49 1un1A1 ILE 33 HG13 -0.04 0.02 -0.41 -0.04 1.21 0.74 1un1A1 ILE 33 HG23 -0.58 -0.03 -0.20 -0.04 0.93 0.08 1un1A1 ILE 33 HD13 -1.05 -0.00 -0.18 -0.04 0.88 -0.39 1un1A1 GLN 34 H 0.05 0.53 0.33 -0.55 8.47 8.83 1un1A1 GLN 34 HA 0.23 0.32 1.02 -0.75 4.36 5.18 1un1A1 GLN 34 HB2 0.36 -0.10 0.08 -0.04 2.15 2.46 1un1A1 GLN 34 HB3 0.31 0.08 -0.08 -0.04 2.02 2.30 1un1A1 GLN 34 HG2 0.11 0.06 -0.13 -0.04 2.40 2.40 1un1A1 GLN 34 HG3 0.25 -0.09 -0.31 -0.04 2.39 2.21 1un1A1 GLN 34 HE21 -0.09 -0.00 -0.10 -0.04 6.97 6.74 1un1A1 GLN 34 HE22 -0.16 -0.00 -0.13 -0.04 7.69 7.36 1un1A1 LEU 35 H 0.29 0.70 0.36 -0.55 8.37 9.17 1un1A1 LEU 35 HA 0.19 0.27 1.03 -0.75 4.35 5.09 1un1A1 LEU 35 HB2 0.31 -0.08 0.10 -0.04 1.64 1.93 1un1A1 LEU 35 HB3 0.26 0.02 0.02 -0.04 1.64 1.90 1un1A1 LEU 35 HG 0.30 0.01 -0.14 -0.04 1.64 1.77 1un1A1 LEU 35 HD13 0.24 -0.00 -0.24 -0.04 0.93 0.89 1un1A1 LEU 35 HD23 0.10 0.00 -0.22 -0.04 0.89 0.73 1un1A1 HIS 36 H 0.33 0.54 0.32 -0.55 8.41 9.06 1un1A1 HIS 36 HA 0.13 0.36 1.08 -0.75 4.63 5.45 1un1A1 HIS 36 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 1un1A1 HIS 36 HB3 0.05 -0.06 -0.07 -0.04 3.20 3.08 1un1A1 HIS 36 HD2 -0.05 -0.03 -0.08 -0.04 6.97 6.77 1un1A1 HIS 36 HE1 0.10 -0.05 -0.15 -0.04 7.75 7.60 1un1A1 LEU 37 H 0.22 0.45 0.34 -0.55 8.37 8.84 1un1A1 LEU 37 HA 0.16 0.29 1.13 -0.75 4.35 5.17 1un1A1 LEU 37 HB2 0.13 0.01 -0.12 -0.04 1.64 1.62 1un1A1 LEU 37 HB3 0.30 0.00 0.13 -0.04 1.64 2.03 1un1A1 LEU 37 HG 0.50 -0.05 -0.37 -0.04 1.64 1.68 1un1A1 LEU 37 HD13 -0.14 0.04 -0.10 -0.04 0.93 0.69 1un1A1 LEU 37 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.52 1un1A1 ASP 38 H 0.14 0.70 0.35 -0.55 8.40 9.04 1un1A1 ASP 38 HA 0.42 0.17 0.64 -0.75 4.63 5.10 1un1A1 ASP 38 HB2 0.10 -0.09 0.23 -0.04 2.71 2.90 1un1A1 ASP 38 HB3 0.17 0.10 0.00 -0.04 2.70 2.94 1un1A1 LYS 39 H -0.23 0.20 0.16 -0.55 8.42 7.99 1un1A1 LYS 39 HA -2.01 0.08 0.29 -0.75 4.32 1.94 1un1A1 LYS 39 HB2 -1.19 0.03 0.10 -0.04 1.87 0.78 1un1A1 LYS 39 HB3 -0.88 -0.00 0.13 -0.04 1.79 0.99 1un1A1 LYS 39 HG2 -0.80 -0.11 0.05 -0.04 1.46 0.56 1un1A1 LYS 39 HG3 -1.37 0.04 -0.18 -0.04 1.46 -0.09 1un1A1 LYS 39 HD2 -0.29 0.00 0.02 -0.04 1.69 1.38 1un1A1 LYS 39 HD3 -0.33 0.02 0.00 -0.04 1.68 1.34 1un1A1 LYS 39 HE2 -0.53 0.01 -0.03 -0.04 2.99 2.40 1un1A1 LYS 39 HE3 -0.39 -0.01 -0.01 -0.04 2.99 2.54 1un1A1 TYR 40 H -0.17 -0.03 -0.32 -0.55 8.29 7.22 1un1A1 TYR 40 HA -0.12 0.18 0.78 -0.75 4.56 4.66 1un1A1 TYR 40 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 1un1A1 TYR 40 HB3 -0.01 0.02 0.02 -0.04 2.98 2.97 1un1A1 TYR 40 HD2 -0.03 0.02 0.01 -0.04 7.15 7.11 1un1A1 TYR 40 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1un1A1 THR 41 H -0.07 0.12 -0.02 -0.55 8.28 7.76 1un1A1 THR 41 HA -0.21 0.05 0.60 -0.75 4.39 4.08 1un1A1 THR 41 HB 0.17 0.11 -0.23 -0.04 4.32 4.33 1un1A1 THR 41 HG23 -0.43 -0.03 -0.07 -0.04 1.22 0.65 1un1A1 GLY 42 H -2.05 0.07 0.17 -0.55 8.43 6.08 1un1A1 GLY 42 HA2 -0.17 0.18 0.95 -0.51 4.01 4.46 1un1A1 GLY 42 HA3 -0.65 0.23 0.65 -0.51 4.01 3.73 1un1A1 THR 43 H 0.35 0.42 0.40 -0.55 8.28 8.91 1un1A1 THR 43 HA 0.63 0.10 0.64 -0.75 4.39 5.00 1un1A1 THR 43 HB 0.25 0.11 -0.18 -0.04 4.32 4.46 1un1A1 THR 43 HG23 0.26 0.02 -0.05 -0.04 1.22 1.40 1un1A1 GLY 44 H 0.40 0.37 0.36 -0.55 8.43 9.01 1un1A1 GLY 44 HA2 0.20 0.17 0.77 -0.51 4.01 4.64 1un1A1 GLY 44 HA3 0.26 0.04 0.46 -0.51 4.01 4.26 1un1A1 PHE 45 H -0.09 0.70 0.46 -0.55 8.34 8.86 1un1A1 PHE 45 HA 0.17 0.09 0.83 -0.75 4.62 4.96 1un1A1 PHE 45 HB2 0.29 0.10 -0.14 -0.04 3.15 3.36 1un1A1 PHE 45 HB3 0.20 -0.03 -0.22 -0.04 3.06 2.96 1un1A1 PHE 45 HD2 -0.02 0.02 -0.29 -0.04 7.28 6.95 1un1A1 PHE 45 HE2 -0.88 0.00 -0.21 -0.04 7.38 6.25 1un1A1 PHE 45 HZ -0.41 0.00 -0.15 -0.04 7.32 6.72 1un1A1 GLN 46 H 0.32 0.66 0.35 -0.55 8.47 9.25 1un1A1 GLN 46 HA -0.01 0.24 0.90 -0.75 4.36 4.73 1un1A1 GLN 46 HB2 -0.60 0.04 0.14 -0.04 2.15 1.69 1un1A1 GLN 46 HB3 -0.07 -0.05 -0.10 -0.04 2.02 1.75 1un1A1 GLN 46 HG2 0.10 -0.03 -0.05 -0.04 2.40 2.37 1un1A1 GLN 46 HG3 -0.03 0.17 -0.26 -0.04 2.39 2.24 1un1A1 GLN 46 HE21 0.08 -0.06 -0.06 -0.04 6.97 6.89 1un1A1 GLN 46 HE22 -0.00 0.11 -0.07 -0.04 7.69 7.69 1un1A1 SER 47 H -0.11 0.47 0.37 -0.55 8.46 8.64 1un1A1 SER 47 HA -0.37 0.17 0.74 -0.75 4.49 4.28 1un1A1 SER 47 HB2 -0.10 -0.05 0.19 -0.04 3.95 3.96 1un1A1 SER 47 HB3 -0.20 -0.05 0.19 -0.04 3.93 3.83 1un1A1 LYS 48 H -0.20 0.63 0.31 -0.55 8.42 8.62 1un1A1 LYS 48 HA -0.06 0.05 0.56 -0.75 4.32 4.11 1un1A1 LYS 48 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.82 1un1A1 LYS 48 HB3 -0.07 -0.06 -0.02 -0.04 1.79 1.60 1un1A1 LYS 48 HG2 -0.06 -0.04 -0.11 -0.04 1.46 1.21 1un1A1 LYS 48 HG3 -0.13 0.01 -0.39 -0.04 1.46 0.90 1un1A1 LYS 48 HD2 -0.08 0.13 -0.06 -0.04 1.69 1.64 1un1A1 LYS 48 HD3 -0.05 -0.10 -0.04 -0.04 1.68 1.45 1un1A1 LYS 48 HE2 -0.06 -0.11 -0.07 -0.04 2.99 2.72 1un1A1 LYS 48 HE3 -0.11 0.12 -0.21 -0.04 2.99 2.76 1un1A1 GLY 49 H -0.05 0.08 -0.01 -0.55 8.43 7.90 1un1A1 GLY 49 HA2 -0.19 0.08 0.63 -0.51 4.01 4.03 1un1A1 GLY 49 HA3 -0.29 -0.01 0.26 -0.51 4.01 3.46 1un1A1 SER 50 H -0.36 0.09 0.09 -0.55 8.46 7.72 1un1A1 SER 50 HA -0.13 0.30 0.59 -0.75 4.49 4.50 1un1A1 SER 50 HB2 -0.16 0.01 -0.08 -0.04 3.95 3.69 1un1A1 SER 50 HB3 -0.08 0.02 -0.25 -0.04 3.93 3.58 1un1A1 TYR 51 H 0.09 0.67 0.23 -0.55 8.29 8.73 1un1A1 TYR 51 HA -0.00 0.24 0.82 -0.75 4.56 4.86 1un1A1 TYR 51 HB2 0.17 0.02 -0.11 -0.04 3.06 3.10 1un1A1 TYR 51 HB3 0.18 0.04 -0.23 -0.04 2.98 2.93 1un1A1 TYR 51 HD2 0.04 0.04 -0.47 -0.04 7.15 6.72 1un1A1 TYR 51 HE2 -0.02 0.04 -0.17 -0.04 6.85 6.67 1un1A1 LEU 52 H -0.05 0.62 0.16 -0.55 8.37 8.55 1un1A1 LEU 52 HA -0.62 0.10 0.68 -0.75 4.35 3.75 1un1A1 LEU 52 HB2 -0.21 0.02 -0.17 -0.04 1.64 1.24 1un1A1 LEU 52 HB3 -0.27 -0.05 0.10 -0.04 1.64 1.38 1un1A1 LEU 52 HG -1.34 -0.02 -0.23 -0.04 1.64 0.01 1un1A1 LEU 52 HD13 -0.61 0.02 -0.42 -0.04 0.93 -0.12 1un1A1 LEU 52 HD23 -0.23 0.04 -0.05 -0.04 0.89 0.61 1un1A1 PHE 53 H -2.67 0.13 -0.10 -0.55 8.34 5.14 1un1A1 PHE 53 HA -1.49 0.13 0.34 -0.75 4.62 2.84 1un1A1 PHE 53 HB2 -0.28 0.04 0.37 -0.04 3.15 3.25 1un1A1 PHE 53 HB3 -0.65 0.05 0.25 -0.04 3.06 2.66 1un1A1 PHE 53 HD2 -0.95 0.03 -0.18 -0.04 7.28 6.14 1un1A1 PHE 53 HE2 -0.15 0.12 -0.12 -0.04 7.38 7.19 1un1A1 PHE 53 HZ -0.63 0.08 0.01 -0.04 7.32 6.73 1un1A1 GLY 54 H -0.67 0.77 0.41 -0.55 8.43 8.39 1un1A1 GLY 54 HA2 -3.03 -0.05 0.39 -0.51 4.01 0.81 1un1A1 GLY 54 HA3 -1.16 0.09 0.83 -0.51 4.01 3.27 1un1A1 HIS 55 H -1.00 0.83 0.34 -0.55 8.41 8.04 1un1A1 HIS 55 HA -0.21 0.28 1.05 -0.75 4.63 4.99 1un1A1 HIS 55 HB2 -0.01 -0.06 0.01 -0.04 3.26 3.16 1un1A1 HIS 55 HB3 0.11 -0.04 0.22 -0.04 3.20 3.45 1un1A1 HIS 55 HD2 0.18 0.18 -0.09 -0.04 6.97 7.20 1un1A1 HIS 55 HE1 0.10 0.02 -0.11 -0.04 7.75 7.72 1un1A1 PHE 56 H 0.20 0.72 0.33 -0.55 8.34 9.04 1un1A1 PHE 56 HA -0.00 0.22 0.92 -0.75 4.62 5.01 1un1A1 PHE 56 HB2 0.12 -0.04 0.09 -0.04 3.15 3.27 1un1A1 PHE 56 HB3 0.15 0.05 -0.02 -0.04 3.06 3.20 1un1A1 PHE 56 HD2 -0.05 0.09 -0.14 -0.04 7.28 7.13 1un1A1 PHE 56 HE2 -0.24 0.00 -0.32 -0.04 7.38 6.79 1un1A1 PHE 56 HZ -0.05 0.05 -0.49 -0.04 7.32 6.79 1un1A1 SER 57 H 0.27 0.62 0.29 -0.55 8.46 9.10 1un1A1 SER 57 HA 0.34 0.32 1.09 -0.75 4.49 5.49 1un1A1 SER 57 HB2 -0.01 -0.01 -0.28 -0.04 3.95 3.60 1un1A1 SER 57 HB3 0.18 -0.07 -0.05 -0.04 3.93 3.95 1un1A1 MET 58 H 0.13 0.70 0.39 -0.55 8.47 9.13 1un1A1 MET 58 HA -0.09 -0.01 0.94 -0.75 4.52 4.60 1un1A1 MET 58 HB2 -0.62 -0.00 -0.15 -0.04 2.15 1.34 1un1A1 MET 58 HB3 -0.75 0.01 0.07 -0.04 2.03 1.32 1un1A1 MET 58 HG2 -0.17 -0.02 -0.09 -0.04 2.63 2.31 1un1A1 MET 58 HG3 -0.14 0.18 -0.08 -0.04 2.56 2.47 1un1A1 MET 58 HE3 0.12 0.01 -0.13 -0.04 2.10 2.05 1un1A1 GLN 59 H -0.24 0.46 0.29 -0.55 8.47 8.43 1un1A1 GLN 59 HA -0.27 0.32 0.98 -0.75 4.36 4.64 1un1A1 GLN 59 HB2 -0.36 -0.09 0.03 -0.04 2.15 1.69 1un1A1 GLN 59 HB3 -0.20 0.01 -0.13 -0.04 2.02 1.65 1un1A1 GLN 59 HG2 -1.40 -0.00 -0.28 -0.04 2.40 0.67 1un1A1 GLN 59 HG3 -0.78 -0.05 -0.18 -0.04 2.39 1.34 1un1A1 GLN 59 HE21 -0.24 0.03 -0.08 -0.04 6.97 6.64 1un1A1 GLN 59 HE22 -0.24 -0.04 -0.16 -0.04 7.69 7.21 1un1A1 MET 60 H 0.00 0.61 0.40 -0.55 8.47 8.94 1un1A1 MET 60 HA -0.23 0.34 1.14 -0.75 4.52 5.02 1un1A1 MET 60 HB2 -0.27 -0.02 -0.01 -0.04 2.15 1.81 1un1A1 MET 60 HB3 -0.61 0.02 -0.03 -0.04 2.03 1.37 1un1A1 MET 60 HG2 -0.71 0.06 -0.15 -0.04 2.63 1.79 1un1A1 MET 60 HG3 -0.22 -0.13 -0.73 -0.04 2.56 1.44 1un1A1 MET 60 HE3 -0.45 -0.00 -0.18 -0.04 2.10 1.43 1un1A1 LYS 61 H -0.49 0.66 0.30 -0.55 8.42 8.33 1un1A1 LYS 61 HA -0.43 0.34 0.82 -0.75 4.32 4.29 1un1A1 LYS 61 HB2 -1.46 -0.11 -0.38 -0.04 1.87 -0.11 1un1A1 LYS 61 HB3 -1.09 -0.09 0.01 -0.04 1.79 0.59 1un1A1 LYS 61 HG2 -0.41 0.13 -0.24 -0.04 1.46 0.91 1un1A1 LYS 61 HG3 -0.41 0.01 -0.37 -0.04 1.46 0.65 1un1A1 LYS 61 HD2 -0.32 0.15 -0.45 -0.04 1.69 1.03 1un1A1 LYS 61 HD3 -0.77 -0.19 -0.37 -0.04 1.68 0.31 1un1A1 LYS 61 HE2 -0.52 -0.07 -0.12 -0.04 2.99 2.23 1un1A1 LYS 61 HE3 -0.26 0.07 -0.10 -0.04 2.99 2.67 1un1A1 LEU 62 H -0.35 0.54 0.15 -0.55 8.37 8.16 1un1A1 LEU 62 HA -0.35 0.01 0.29 -0.75 4.35 3.55 1un1A1 LEU 62 HB2 -0.58 -0.03 -0.24 -0.04 1.64 0.76 1un1A1 LEU 62 HB3 -0.63 -0.01 0.00 -0.04 1.64 0.96 1un1A1 LEU 62 HG -1.03 -0.02 -0.08 -0.04 1.64 0.47 1un1A1 LEU 62 HD13 -0.83 0.00 -0.07 -0.04 0.93 -0.01 1un1A1 LEU 62 HD23 -0.78 -0.00 -0.17 -0.04 0.89 -0.11 1un1A1 VAL 63 H 0.00 -0.01 0.07 -0.55 8.24 7.76 1un1A1 VAL 63 HA 0.00 0.38 0.51 -0.75 4.13 4.27 1un1A1 VAL 63 HB 0.16 -0.10 0.08 -0.04 2.12 2.22 1un1A1 VAL 63 HG13 0.18 0.02 -0.10 -0.04 0.97 1.03 1un1A1 VAL 63 HG23 0.08 -0.04 -0.20 -0.04 0.95 0.75 1un1A1 PRO 64 HA 0.02 0.03 0.48 -0.51 4.44 4.45 1un1A1 PRO 64 HB2 -0.03 -0.07 0.08 -0.04 2.28 2.21 1un1A1 PRO 64 HB3 -0.05 0.12 0.12 -0.04 2.02 2.17 1un1A1 PRO 64 HG2 -0.04 -0.01 0.02 -0.04 2.03 1.97 1un1A1 PRO 64 HG3 -0.06 0.04 0.09 -0.04 2.03 2.05 1un1A1 PRO 64 HD2 -0.01 -0.01 0.30 -0.04 3.68 3.92 1un1A1 PRO 64 HD3 -0.07 0.36 0.35 -0.04 3.65 4.25 1un1A1 GLY 65 H -0.00 0.04 0.13 -0.55 8.43 8.06 1un1A1 GLY 65 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.79 1un1A1 GLY 65 HA3 -0.01 0.06 0.40 -0.51 4.01 3.95 1un1A1 ASP 66 H 0.01 0.14 0.21 -0.55 8.40 8.21 1un1A1 ASP 66 HA -0.04 0.09 0.65 -0.75 4.63 4.58 1un1A1 ASP 66 HB2 -0.02 -0.05 0.19 -0.04 2.71 2.79 1un1A1 ASP 66 HB3 0.05 0.10 0.22 -0.04 2.70 3.02 1un1A1 SER 67 H -0.13 0.65 0.21 -0.55 8.46 8.64 1un1A1 SER 67 HA -0.22 0.20 0.68 -0.75 4.49 4.39 1un1A1 SER 67 HB2 -0.15 -0.12 0.11 -0.04 3.95 3.75 1un1A1 SER 67 HB3 0.00 0.25 -0.23 -0.04 3.93 3.92 1un1A1 ALA 68 H -0.22 0.09 -0.27 -0.55 8.40 7.46 1un1A1 ALA 68 HA -0.27 0.09 -0.16 -0.75 4.34 3.24 1un1A1 ALA 68 HB3 -0.19 0.01 -0.23 -0.04 1.41 0.96 1un1A1 GLY 69 H -0.29 0.20 -0.00 -0.55 8.43 7.79 1un1A1 GLY 69 HA2 -0.30 0.00 0.22 -0.51 4.01 3.42 1un1A1 GLY 69 HA3 -0.33 0.01 0.31 -0.51 4.01 3.49 1un1A1 THR 70 H -0.37 0.44 -0.28 -0.55 8.28 7.52 1un1A1 THR 70 HA -0.24 0.14 0.97 -0.75 4.39 4.50 1un1A1 THR 70 HB -0.16 0.01 -0.05 -0.04 4.32 4.08 1un1A1 THR 70 HG23 -0.81 0.01 -0.26 -0.04 1.22 0.12 1un1A1 VAL 71 H -0.02 0.70 0.32 -0.55 8.24 8.69 1un1A1 VAL 71 HA 0.04 0.43 0.97 -0.75 4.13 4.81 1un1A1 VAL 71 HB 0.06 -0.03 -0.01 -0.04 2.12 2.10 1un1A1 VAL 71 HG13 0.18 -0.01 -0.27 -0.04 0.97 0.84 1un1A1 VAL 71 HG23 -0.41 -0.02 -0.28 -0.04 0.95 0.20 1un1A1 THR 72 H 0.24 0.60 0.32 -0.55 8.28 8.89 1un1A1 THR 72 HA 0.23 0.29 1.15 -0.75 4.39 5.31 1un1A1 THR 72 HB 0.20 -0.07 0.19 -0.04 4.32 4.60 1un1A1 THR 72 HG23 0.11 0.01 -0.07 -0.04 1.22 1.23 1un1A1 ALA 73 H 0.31 0.72 0.37 -0.55 8.40 9.25 1un1A1 ALA 73 HA 0.36 0.32 1.14 -0.75 4.34 5.41 1un1A1 ALA 73 HB3 0.27 -0.02 -0.05 -0.04 1.41 1.57 1un1A1 PHE 74 H 0.50 0.70 0.32 -0.55 8.34 9.30 1un1A1 PHE 74 HA 0.20 0.26 0.94 -0.75 4.62 5.27 1un1A1 PHE 74 HB2 0.25 0.00 -0.06 -0.04 3.15 3.31 1un1A1 PHE 74 HB3 0.27 -0.04 0.12 -0.04 3.06 3.37 1un1A1 PHE 74 HD2 -0.02 0.05 -0.02 -0.04 7.28 7.25 1un1A1 PHE 74 HE2 0.18 0.03 -0.21 -0.04 7.38 7.35 1un1A1 PHE 74 HZ 0.25 -0.05 -0.33 -0.04 7.32 7.15 1un1A1 TYR 75 H -0.06 0.73 0.37 -0.55 8.29 8.78 1un1A1 TYR 75 HA -0.19 0.18 0.96 -0.75 4.56 4.75 1un1A1 TYR 75 HB2 -0.06 0.13 0.01 -0.04 3.06 3.11 1un1A1 TYR 75 HB3 0.03 -0.06 -0.18 -0.04 2.98 2.73 1un1A1 TYR 75 HD2 0.01 0.01 -0.43 -0.04 7.15 6.70 1un1A1 TYR 75 HE2 -0.21 0.00 -0.24 -0.04 6.85 6.37 1un1A1 LEU 76 H -0.11 0.53 0.39 -0.55 8.37 8.63 1un1A1 LEU 76 HA -0.11 0.39 1.06 -0.75 4.35 4.93 1un1A1 LEU 76 HB2 -0.39 -0.08 0.17 -0.04 1.64 1.30 1un1A1 LEU 76 HB3 -0.36 0.01 -0.05 -0.04 1.64 1.20 1un1A1 LEU 76 HG -0.39 0.04 -0.09 -0.04 1.64 1.16 1un1A1 LEU 76 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.37 1un1A1 LEU 76 HD23 -0.93 -0.01 -0.18 -0.04 0.89 -0.26 1un1A1 SER 77 H 0.12 0.57 0.28 -0.55 8.46 8.89 1un1A1 SER 77 HA -0.04 0.16 0.71 -0.75 4.49 4.57 1un1A1 SER 77 HB2 0.15 -0.06 -0.14 -0.04 3.95 3.87 1un1A1 SER 77 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.85 1un1A1 SER 78 H -0.00 0.47 0.26 -0.55 8.46 8.64 1un1A1 SER 78 HA 0.04 0.24 0.91 -0.75 4.49 4.92 1un1A1 SER 78 HB2 0.04 -0.11 0.17 -0.04 3.95 4.00 1un1A1 SER 78 HB3 0.01 0.14 0.01 -0.04 3.93 4.05 1un1A1 GLN 79 H 0.03 0.05 0.18 -0.55 8.47 8.19 1un1A1 GLN 79 HA -0.01 0.22 0.60 -0.75 4.36 4.42 1un1A1 GLN 79 HB2 0.01 0.00 -0.08 -0.04 2.15 2.05 1un1A1 GLN 79 HB3 0.03 0.02 -0.00 -0.04 2.02 2.02 1un1A1 GLN 79 HG2 0.04 -0.06 0.12 -0.04 2.40 2.45 1un1A1 GLN 79 HG3 0.02 -0.01 0.00 -0.04 2.39 2.37 1un1A1 GLN 79 HE21 0.23 -0.02 -0.05 -0.04 6.97 7.09 1un1A1 GLN 79 HE22 0.12 -0.05 -0.41 -0.04 7.69 7.30 1un1A1 ASN 80 H 0.02 -0.04 0.07 -0.55 8.53 8.04 1un1A1 ASN 80 HA -0.01 0.13 0.62 -0.75 4.76 4.75 1un1A1 ASN 80 HB2 0.02 -0.05 0.12 -0.04 2.88 2.92 1un1A1 ASN 80 HB3 0.02 0.24 0.05 -0.04 2.79 3.06 1un1A1 ASN 80 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 1un1A1 ASN 80 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 1un1A1 SER 81 H -0.00 0.07 0.10 -0.55 8.46 8.08 1un1A1 SER 81 HA -0.01 0.08 0.56 -0.75 4.49 4.37 1un1A1 SER 81 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1un1A1 SER 81 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 1un1A1 GLU 82 H 0.05 0.13 0.03 -0.55 8.60 8.27 1un1A1 GLU 82 HA 0.07 0.13 -0.15 -0.75 4.29 3.58 1un1A1 GLU 82 HB2 0.04 0.13 0.06 -0.04 2.09 2.28 1un1A1 GLU 82 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 1un1A1 GLU 82 HG2 0.03 0.06 -0.02 -0.04 2.34 2.37 1un1A1 GLU 82 HG3 0.03 -0.08 -0.27 -0.04 2.34 1.98 1un1A1 HIS 83 H 0.27 0.05 -0.23 -0.55 8.41 7.96 1un1A1 HIS 83 HA -0.03 0.06 0.04 -0.75 4.63 3.95 1un1A1 HIS 83 HB2 -0.08 0.05 -0.16 -0.04 3.26 3.02 1un1A1 HIS 83 HB3 -0.07 0.30 -0.12 -0.04 3.20 3.26 1un1A1 HIS 83 HD2 -0.23 0.12 -0.19 -0.04 6.97 6.63 1un1A1 HIS 83 HE1 -0.34 0.03 -0.15 -0.04 7.75 7.24 1un1A1 ASP 84 H -0.05 0.12 0.14 -0.55 8.40 8.06 1un1A1 ASP 84 HA -0.22 0.25 0.67 -0.75 4.63 4.58 1un1A1 ASP 84 HB2 -0.13 -0.01 0.08 -0.04 2.71 2.61 1un1A1 ASP 84 HB3 -0.24 0.09 0.09 -0.04 2.70 2.60 1un1A1 GLU 85 H -0.23 0.59 0.26 -0.55 8.60 8.68 1un1A1 GLU 85 HA -0.17 0.29 0.74 -0.75 4.29 4.39 1un1A1 GLU 85 HB2 -0.21 0.09 -0.28 -0.04 2.09 1.65 1un1A1 GLU 85 HB3 -0.29 -0.14 -0.14 -0.04 1.99 1.38 1un1A1 GLU 85 HG2 -0.06 -0.07 -0.33 -0.04 2.34 1.83 1un1A1 GLU 85 HG3 -0.01 0.20 -0.02 -0.04 2.34 2.47 1un1A1 ILE 86 H -0.18 0.62 0.30 -0.55 8.25 8.45 1un1A1 ILE 86 HA -0.12 0.23 0.94 -0.75 4.18 4.47 1un1A1 ILE 86 HB -0.38 -0.10 0.21 -0.04 1.89 1.57 1un1A1 ILE 86 HG12 -0.48 0.07 -0.01 -0.04 1.49 1.03 1un1A1 ILE 86 HG13 -0.57 -0.10 -0.33 -0.04 1.21 0.17 1un1A1 ILE 86 HG23 -0.54 0.01 -0.09 -0.04 0.93 0.27 1un1A1 ILE 86 HD13 -0.94 0.00 -0.06 -0.04 0.88 -0.16 1un1A1 ASP 87 H 0.08 0.62 0.29 -0.55 8.40 8.84 1un1A1 ASP 87 HA 0.12 0.18 0.93 -0.75 4.63 5.11 1un1A1 ASP 87 HB2 0.01 -0.10 -0.01 -0.04 2.71 2.57 1un1A1 ASP 87 HB3 0.02 0.07 -0.27 -0.04 2.70 2.47 1un1A1 PHE 88 H 0.35 0.71 0.42 -0.55 8.34 9.26 1un1A1 PHE 88 HA 0.01 0.23 0.83 -0.75 4.62 4.94 1un1A1 PHE 88 HB2 0.25 0.04 0.28 -0.04 3.15 3.68 1un1A1 PHE 88 HB3 -0.23 -0.03 0.00 -0.04 3.06 2.77 1un1A1 PHE 88 HD2 -0.00 0.06 -0.05 -0.04 7.28 7.25 1un1A1 PHE 88 HE2 0.30 -0.01 -0.19 -0.04 7.38 7.43 1un1A1 PHE 88 HZ 0.43 0.08 0.08 -0.04 7.32 7.87 1un1A1 GLU 89 H -0.02 0.82 0.27 -0.55 8.60 9.12 1un1A1 GLU 89 HA 0.19 0.21 0.86 -0.75 4.29 4.79 1un1A1 GLU 89 HB2 0.13 0.00 0.08 -0.04 2.09 2.25 1un1A1 GLU 89 HB3 0.22 -0.01 -0.08 -0.04 1.99 2.08 1un1A1 GLU 89 HG2 0.14 0.00 -0.12 -0.04 2.34 2.32 1un1A1 GLU 89 HG3 0.08 -0.05 -0.54 -0.04 2.34 1.78 1un1A1 PHE 90 H 0.38 0.77 0.32 -0.55 8.34 9.26 1un1A1 PHE 90 HA 0.15 0.29 1.05 -0.75 4.62 5.37 1un1A1 PHE 90 HB2 0.06 -0.09 0.23 -0.04 3.15 3.31 1un1A1 PHE 90 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 1un1A1 PHE 90 HD2 -0.09 0.14 -0.03 -0.04 7.28 7.25 1un1A1 PHE 90 HE2 -0.34 -0.00 -0.09 -0.04 7.38 6.91 1un1A1 PHE 90 HZ -1.78 0.01 -0.06 -0.04 7.32 5.44 1un1A1 LEU 91 H 0.23 0.74 0.41 -0.55 8.37 9.21 1un1A1 LEU 91 HA -0.05 0.21 0.93 -0.75 4.35 4.69 1un1A1 LEU 91 HB2 0.01 -0.06 0.28 -0.04 1.64 1.83 1un1A1 LEU 91 HB3 -0.13 0.05 0.12 -0.04 1.64 1.65 1un1A1 LEU 91 HG 0.12 0.09 0.03 -0.04 1.64 1.84 1un1A1 LEU 91 HD13 0.19 0.00 0.03 -0.04 0.93 1.12 1un1A1 LEU 91 HD23 0.04 -0.03 -0.24 -0.04 0.89 0.62 1un1A1 GLY 92 H -0.25 0.47 0.25 -0.55 8.43 8.36 1un1A1 GLY 92 HA2 -1.53 0.05 0.31 -0.51 4.01 2.33 1un1A1 GLY 92 HA3 -0.53 0.19 0.26 -0.51 4.01 3.43 1un1A1 ASN 93 H -0.42 0.22 -0.03 -0.55 8.53 7.76 1un1A1 ASN 93 HA -0.20 0.01 0.65 -0.75 4.76 4.46 1un1A1 ASN 93 HB2 -0.25 0.09 -0.61 -0.04 2.88 2.07 1un1A1 ASN 93 HB3 -0.16 0.24 -0.29 -0.04 2.79 2.54 1un1A1 ASN 93 HD21 -0.04 -0.11 -0.02 -0.04 7.03 6.82 1un1A1 ASN 93 HD22 -0.09 0.67 -0.16 -0.04 7.74 8.12 1un1A1 ARG 94 H -0.12 0.12 0.09 -0.55 8.46 7.99 1un1A1 ARG 94 HA -0.09 -0.04 0.58 -0.75 4.34 4.03 1un1A1 ARG 94 HB2 -0.07 0.04 0.03 -0.04 1.90 1.86 1un1A1 ARG 94 HB3 -0.06 0.07 0.06 -0.04 1.80 1.83 1un1A1 ARG 94 HG2 -0.09 -0.07 0.07 -0.04 1.67 1.54 1un1A1 ARG 94 HG3 -0.06 0.06 0.03 -0.04 1.67 1.66 1un1A1 ARG 94 HD2 -0.05 0.04 0.05 -0.04 3.22 3.21 1un1A1 ARG 94 HD3 -0.08 -0.07 0.07 -0.04 3.22 3.10 1un1A1 THR 95 H -0.05 0.04 0.12 -0.55 8.28 7.84 1un1A1 THR 95 HA -0.04 0.18 0.21 -0.75 4.39 3.99 1un1A1 THR 95 HB -0.03 -0.00 0.10 -0.04 4.32 4.35 1un1A1 THR 95 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1un1A1 GLY 96 H -0.03 0.14 0.16 -0.55 8.43 8.16 1un1A1 GLY 96 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.78 1un1A1 GLY 96 HA3 -0.03 0.05 0.36 -0.51 4.01 3.89 1un1A1 GLN 97 H -0.06 0.43 -0.38 -0.55 8.47 7.92 1un1A1 GLN 97 HA -0.07 0.18 0.85 -0.75 4.36 4.56 1un1A1 GLN 97 HB2 -0.08 0.01 -0.05 -0.04 2.15 1.98 1un1A1 GLN 97 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 1un1A1 GLN 97 HG2 -0.05 0.11 -0.35 -0.04 2.40 2.07 1un1A1 GLN 97 HG3 -0.05 -0.11 -0.08 -0.04 2.39 2.10 1un1A1 GLN 97 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1un1A1 GLN 97 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.61 1un1A1 PRO 98 HA -0.08 -0.02 0.35 -0.51 4.44 4.19 1un1A1 PRO 98 HB2 -0.58 0.17 0.05 -0.04 2.28 1.88 1un1A1 PRO 98 HB3 -0.36 -0.00 0.09 -0.04 2.02 1.72 1un1A1 PRO 98 HG2 -0.44 0.04 0.08 -0.04 2.03 1.66 1un1A1 PRO 98 HG3 -0.59 0.04 0.09 -0.04 2.03 1.53 1un1A1 PRO 98 HD2 -0.11 0.04 0.16 -0.04 3.68 3.74 1un1A1 PRO 98 HD3 -0.15 0.14 0.22 -0.04 3.65 3.83 1un1A1 TYR 99 H 0.16 0.01 0.20 -0.55 8.29 8.11 1un1A1 TYR 99 HA 0.01 0.24 0.66 -0.75 4.56 4.71 1un1A1 TYR 99 HB2 -0.02 -0.10 0.16 -0.04 3.06 3.06 1un1A1 TYR 99 HB3 0.07 0.01 -0.15 -0.04 2.98 2.87 1un1A1 TYR 99 HD2 0.04 0.00 -0.09 -0.04 7.15 7.07 1un1A1 TYR 99 HE2 -0.01 0.14 -0.20 -0.04 6.85 6.74 1un1A1 ILE 100 H 0.15 0.52 0.38 -0.55 8.25 8.75 1un1A1 ILE 100 HA 0.26 0.31 0.94 -0.75 4.18 4.94 1un1A1 ILE 100 HB 0.11 -0.02 0.23 -0.04 1.89 2.17 1un1A1 ILE 100 HG12 0.16 0.03 -0.04 -0.04 1.49 1.60 1un1A1 ILE 100 HG13 0.29 0.06 -0.19 -0.04 1.21 1.34 1un1A1 ILE 100 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.77 1un1A1 ILE 100 HD13 0.09 -0.02 0.00 -0.04 0.88 0.91 1un1A1 LEU 101 H 0.11 0.72 0.29 -0.55 8.37 8.95 1un1A1 LEU 101 HA -0.12 0.18 1.02 -0.75 4.35 4.67 1un1A1 LEU 101 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.57 1un1A1 LEU 101 HB3 0.04 0.03 0.14 -0.04 1.64 1.81 1un1A1 LEU 101 HG 0.01 -0.01 -0.27 -0.04 1.64 1.32 1un1A1 LEU 101 HD13 -0.53 0.02 -0.08 -0.04 0.93 0.30 1un1A1 LEU 101 HD23 0.32 -0.01 -0.07 -0.04 0.89 1.08 1un1A1 GLN 102 H -0.03 0.82 0.34 -0.55 8.47 9.06 1un1A1 GLN 102 HA -0.01 0.34 1.20 -0.75 4.36 5.14 1un1A1 GLN 102 HB2 0.08 -0.04 0.05 -0.04 2.15 2.20 1un1A1 GLN 102 HB3 0.08 -0.03 0.17 -0.04 2.02 2.20 1un1A1 GLN 102 HG2 -0.03 -0.01 -0.24 -0.04 2.40 2.09 1un1A1 GLN 102 HG3 0.01 0.08 0.01 -0.04 2.39 2.44 1un1A1 GLN 102 HE21 -0.16 -0.02 -0.12 -0.04 6.97 6.62 1un1A1 GLN 102 HE22 -0.01 -0.03 -0.18 -0.04 7.69 7.43 1un1A1 THR 103 H -0.12 0.58 0.39 -0.55 8.28 8.58 1un1A1 THR 103 HA -0.19 0.40 1.03 -0.75 4.39 4.87 1un1A1 THR 103 HB -0.92 -0.02 0.15 -0.04 4.32 3.48 1un1A1 THR 103 HG23 -0.49 -0.00 -0.07 -0.04 1.22 0.62 1un1A1 ASN 104 H -0.14 0.45 0.31 -0.55 8.53 8.60 1un1A1 ASN 104 HA -0.25 0.24 0.48 -0.75 4.76 4.47 1un1A1 ASN 104 HB2 -0.11 0.06 -0.51 -0.04 2.88 2.29 1un1A1 ASN 104 HB3 -0.02 -0.03 -0.20 -0.04 2.79 2.51 1un1A1 ASN 104 HD21 -0.40 -0.19 -0.05 -0.04 7.03 6.35 1un1A1 ASN 104 HD22 -0.07 0.07 -0.16 -0.04 7.74 7.54 1un1A1 VAL 105 H -0.34 0.22 0.08 -0.55 8.24 7.65 1un1A1 VAL 105 HA -0.15 0.29 0.89 -0.75 4.13 4.40 1un1A1 VAL 105 HB -0.52 -0.02 0.10 -0.04 2.12 1.64 1un1A1 VAL 105 HG13 -0.85 0.01 -0.14 -0.04 0.97 -0.05 1un1A1 VAL 105 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.64 1un1A1 PHE 106 H 0.00 0.67 0.28 -0.55 8.34 8.74 1un1A1 PHE 106 HA -0.23 0.37 0.85 -0.75 4.62 4.86 1un1A1 PHE 106 HB2 -0.41 -0.09 -0.06 -0.04 3.15 2.55 1un1A1 PHE 106 HB3 -0.44 0.04 -0.33 -0.04 3.06 2.29 1un1A1 PHE 106 HD2 -0.19 0.03 -0.44 -0.04 7.28 6.64 1un1A1 PHE 106 HE2 -0.11 0.04 -0.16 -0.04 7.38 7.11 1un1A1 PHE 106 HZ -0.13 0.02 -0.10 -0.04 7.32 7.06 1un1A1 THR 107 H -0.08 0.72 0.20 -0.55 8.28 8.56 1un1A1 THR 107 HA -0.08 0.05 0.69 -0.75 4.39 4.29 1un1A1 THR 107 HB 0.05 -0.07 -0.19 -0.04 4.32 4.07 1un1A1 THR 107 HG23 -0.07 0.05 -0.39 -0.04 1.22 0.76 1un1A1 GLY 108 H -0.01 0.16 -0.09 -0.55 8.43 7.94 1un1A1 GLY 108 HA2 0.02 0.26 0.22 -0.51 4.01 4.00 1un1A1 GLY 108 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 1un1A1 GLY 109 H -0.07 0.51 -0.58 -0.55 8.43 7.75 1un1A1 GLY 109 HA2 0.12 -0.03 0.16 -0.51 4.01 3.75 1un1A1 GLY 109 HA3 0.10 0.04 0.44 -0.51 4.01 4.07 1un1A1 LYS 110 H 0.02 0.48 -0.40 -0.55 8.42 7.97 1un1A1 LYS 110 HA 0.02 0.08 0.86 -0.75 4.32 4.52 1un1A1 LYS 110 HB2 0.00 -0.00 -0.04 -0.04 1.87 1.79 1un1A1 LYS 110 HB3 -0.00 0.13 0.11 -0.04 1.79 1.98 1un1A1 LYS 110 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.36 1un1A1 LYS 110 HG3 -0.10 0.13 -0.34 -0.04 1.46 1.11 1un1A1 LYS 110 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.55 1un1A1 LYS 110 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1un1A1 LYS 110 HE2 -0.07 -0.03 -0.17 -0.04 2.99 2.69 1un1A1 LYS 110 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.83 1un1A1 GLY 111 H -0.29 0.12 0.03 -0.55 8.43 7.74 1un1A1 GLY 111 HA2 -0.89 0.35 0.87 -0.51 4.01 3.83 1un1A1 GLY 111 HA3 -1.83 -0.10 0.33 -0.51 4.01 1.89 1un1A1 ASP 112 H -0.53 0.09 0.09 -0.55 8.40 7.51 1un1A1 ASP 112 HA -0.22 -0.02 0.33 -0.75 4.63 3.96 1un1A1 ASP 112 HB2 -0.08 0.21 0.01 -0.04 2.71 2.81 1un1A1 ASP 112 HB3 -0.04 0.03 0.19 -0.04 2.70 2.83 1un1A1 ARG 113 H -0.47 -0.01 -0.29 -0.55 8.46 7.15 1un1A1 ARG 113 HA -1.18 0.24 0.83 -0.75 4.34 3.47 1un1A1 ARG 113 HB2 -0.55 -0.17 0.15 -0.04 1.90 1.29 1un1A1 ARG 113 HB3 -1.25 -0.02 0.16 -0.04 1.80 0.64 1un1A1 ARG 113 HG2 -0.36 0.06 -0.10 -0.04 1.67 1.23 1un1A1 ARG 113 HG3 -0.33 0.23 -0.22 -0.04 1.67 1.30 1un1A1 ARG 113 HD2 -0.25 0.02 0.04 -0.04 3.22 3.00 1un1A1 ARG 113 HD3 0.09 -0.08 0.01 -0.04 3.22 3.19 1un1A1 GLU 114 H -0.17 0.07 -0.21 -0.55 8.60 7.75 1un1A1 GLU 114 HA -0.13 0.36 0.63 -0.75 4.29 4.40 1un1A1 GLU 114 HB2 0.10 -0.04 0.03 -0.04 2.09 2.15 1un1A1 GLU 114 HB3 0.02 0.07 -0.06 -0.04 1.99 1.98 1un1A1 GLU 114 HG2 -0.15 0.04 -0.05 -0.04 2.34 2.14 1un1A1 GLU 114 HG3 -0.15 -0.00 -0.03 -0.04 2.34 2.11 1un1A1 GLN 115 H -0.07 0.57 0.41 -0.55 8.47 8.84 1un1A1 GLN 115 HA 0.10 0.15 0.52 -0.75 4.36 4.38 1un1A1 GLN 115 HB2 -0.09 -0.06 0.15 -0.04 2.15 2.11 1un1A1 GLN 115 HB3 -0.02 0.11 0.17 -0.04 2.02 2.25 1un1A1 GLN 115 HG2 0.09 -0.16 0.21 -0.04 2.40 2.50 1un1A1 GLN 115 HG3 0.10 0.06 -0.22 -0.04 2.39 2.29 1un1A1 GLN 115 HE21 0.06 0.03 0.04 -0.04 6.97 7.06 1un1A1 GLN 115 HE22 0.16 -0.14 0.02 -0.04 7.69 7.70 1un1A1 ARG 116 H 0.09 0.63 0.36 -0.55 8.46 8.99 1un1A1 ARG 116 HA 0.03 0.31 1.10 -0.75 4.34 5.03 1un1A1 ARG 116 HB2 0.10 -0.09 0.11 -0.04 1.90 1.98 1un1A1 ARG 116 HB3 0.03 0.05 -0.00 -0.04 1.80 1.84 1un1A1 ARG 116 HG2 0.06 0.04 -0.07 -0.04 1.67 1.66 1un1A1 ARG 116 HG3 0.10 -0.10 -0.35 -0.04 1.67 1.28 1un1A1 ARG 116 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1un1A1 ARG 116 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 1un1A1 ILE 117 H 0.04 0.63 0.40 -0.55 8.25 8.77 1un1A1 ILE 117 HA 0.00 0.18 1.09 -0.75 4.18 4.70 1un1A1 ILE 117 HB 0.20 0.23 0.14 -0.04 1.89 2.42 1un1A1 ILE 117 HG12 0.08 0.02 0.05 -0.04 1.49 1.60 1un1A1 ILE 117 HG13 0.10 -0.15 -0.10 -0.04 1.21 1.02 1un1A1 ILE 117 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.77 1un1A1 ILE 117 HD13 0.22 0.01 -0.06 -0.04 0.88 1.01 1un1A1 TYR 118 H 0.13 0.67 0.39 -0.55 8.29 8.93 1un1A1 TYR 118 HA 0.06 0.18 0.93 -0.75 4.56 4.97 1un1A1 TYR 118 HB2 0.19 0.06 0.17 -0.04 3.06 3.44 1un1A1 TYR 118 HB3 0.13 0.03 0.15 -0.04 2.98 3.24 1un1A1 TYR 118 HD2 0.04 0.11 0.10 -0.04 7.15 7.35 1un1A1 TYR 118 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1un1A1 LEU 119 H -0.00 0.16 0.21 -0.55 8.37 8.18 1un1A1 LEU 119 HA -0.50 0.20 0.83 -0.75 4.35 4.13 1un1A1 LEU 119 HB2 -0.72 0.10 0.12 -0.04 1.64 1.10 1un1A1 LEU 119 HB3 -1.88 -0.09 0.09 -0.04 1.64 -0.29 1un1A1 LEU 119 HG -0.16 -0.01 -0.18 -0.04 1.64 1.26 1un1A1 LEU 119 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1un1A1 LEU 119 HD23 -0.36 0.03 -0.09 -0.04 0.89 0.43 1un1A1 TRP 120 H -1.45 0.13 0.10 -0.55 7.97 6.20 1un1A1 TRP 120 HA 0.08 0.20 0.61 -0.75 4.62 4.75 1un1A1 TRP 120 HB2 0.06 -0.00 0.19 -0.04 3.23 3.43 1un1A1 TRP 120 HB3 -0.56 0.06 0.03 -0.04 3.23 2.71 1un1A1 TRP 120 HD1 0.18 -0.01 -0.02 -0.04 7.22 7.33 1un1A1 TRP 120 HE1 0.11 -0.04 -0.03 -0.04 10.20 10.20 1un1A1 TRP 120 HE3 -0.86 0.08 0.01 -0.04 7.59 6.77 1un1A1 TRP 120 HZ2 0.12 0.07 0.01 -0.04 7.44 7.61 1un1A1 TRP 120 HZ3 -0.09 0.09 0.03 -0.04 7.13 7.12 1un1A1 TRP 120 HH2 0.10 0.02 -0.03 -0.04 7.19 7.23 1un1A1 PHE 121 H -0.53 0.36 -0.41 -0.55 8.34 7.21 1un1A1 PHE 121 HA 0.04 0.10 0.43 -0.75 4.62 4.43 1un1A1 PHE 121 HB2 0.04 -0.00 0.01 -0.04 3.15 3.15 1un1A1 PHE 121 HB3 -0.06 0.15 -0.08 -0.04 3.06 3.03 1un1A1 PHE 121 HD2 -0.52 0.06 -0.56 -0.04 7.28 6.22 1un1A1 PHE 121 HE2 -0.68 0.04 -0.09 -0.04 7.38 6.60 1un1A1 PHE 121 HZ -0.41 0.03 -0.06 -0.04 7.32 6.83 1un1A1 ASP 122 H 0.21 0.17 0.09 -0.55 8.40 8.31 1un1A1 ASP 122 HA 0.01 0.20 0.75 -0.75 4.63 4.84 1un1A1 ASP 122 HB2 0.06 0.08 0.11 -0.04 2.71 2.91 1un1A1 ASP 122 HB3 0.09 -0.03 0.22 -0.04 2.70 2.94 1un1A1 PRO 123 HA 0.42 0.16 0.40 -0.51 4.44 4.90 1un1A1 PRO 123 HB2 -0.26 0.00 0.02 -0.04 2.28 2.00 1un1A1 PRO 123 HB3 0.03 0.04 0.05 -0.04 2.02 2.09 1un1A1 PRO 123 HG2 -0.32 0.04 -0.01 -0.04 2.03 1.70 1un1A1 PRO 123 HG3 -0.19 0.06 0.05 -0.04 2.03 1.90 1un1A1 PRO 123 HD2 -0.02 0.05 0.27 -0.04 3.68 3.94 1un1A1 PRO 123 HD3 -0.22 0.39 0.26 -0.04 3.65 4.04 1un1A1 THR 124 H -0.03 0.05 -0.38 -0.55 8.28 7.37 1un1A1 THR 124 HA -0.18 0.16 0.73 -0.75 4.39 4.34 1un1A1 THR 124 HB -0.05 0.10 -0.10 -0.04 4.32 4.23 1un1A1 THR 124 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.98 1un1A1 LYS 125 H -0.02 0.27 -0.19 -0.55 8.42 7.93 1un1A1 LYS 125 HA -0.08 0.13 0.52 -0.75 4.32 4.15 1un1A1 LYS 125 HB2 0.00 -0.09 0.06 -0.04 1.87 1.80 1un1A1 LYS 125 HB3 0.01 0.05 0.08 -0.04 1.79 1.90 1un1A1 LYS 125 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.37 1un1A1 LYS 125 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1un1A1 LYS 125 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1un1A1 LYS 125 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 1un1A1 LYS 125 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1un1A1 LYS 125 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1un1A1 GLU 126 H -0.15 0.21 -0.00 -0.55 8.60 8.12 1un1A1 GLU 126 HA -0.20 0.16 0.77 -0.75 4.29 4.27 1un1A1 GLU 126 HB2 -0.46 0.00 -0.12 -0.04 2.09 1.48 1un1A1 GLU 126 HB3 -0.26 0.02 0.05 -0.04 1.99 1.76 1un1A1 GLU 126 HG2 -0.07 -0.13 -0.42 -0.04 2.34 1.68 1un1A1 GLU 126 HG3 -0.09 -0.02 -0.08 -0.04 2.34 2.12 1un1A1 PHE 127 H -0.03 0.08 0.05 -0.55 8.34 7.89 1un1A1 PHE 127 HA -0.29 0.27 0.42 -0.75 4.62 4.27 1un1A1 PHE 127 HB2 -0.28 -0.04 0.05 -0.04 3.15 2.84 1un1A1 PHE 127 HB3 -0.35 -0.04 -0.13 -0.04 3.06 2.51 1un1A1 PHE 127 HD2 -0.22 -0.03 -0.28 -0.04 7.28 6.71 1un1A1 PHE 127 HE2 -0.15 -0.00 -0.37 -0.04 7.38 6.82 1un1A1 PHE 127 HZ -0.12 0.00 -0.17 -0.04 7.32 7.00 1un1A1 HIS 128 H -0.13 0.58 0.38 -0.55 8.41 8.69 1un1A1 HIS 128 HA -0.29 0.10 0.67 -0.75 4.63 4.36 1un1A1 HIS 128 HB2 -0.35 0.06 0.07 -0.04 3.26 3.01 1un1A1 HIS 128 HB3 -0.59 -0.04 0.07 -0.04 3.20 2.60 1un1A1 HIS 128 HD2 -0.41 -0.07 0.08 -0.04 6.97 6.52 1un1A1 HIS 128 HE1 -0.34 -0.05 -0.15 -0.04 7.75 7.17 1un1A1 TYR 129 H 0.05 0.09 0.17 -0.55 8.29 8.04 1un1A1 TYR 129 HA -0.10 0.21 0.80 -0.75 4.56 4.72 1un1A1 TYR 129 HB2 -0.04 -0.11 0.13 -0.04 3.06 3.00 1un1A1 TYR 129 HB3 0.01 0.07 -0.09 -0.04 2.98 2.93 1un1A1 TYR 129 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 1un1A1 TYR 129 HE2 -0.05 0.01 -0.13 -0.04 6.85 6.64 1un1A1 TYR 130 H 0.13 0.78 0.45 -0.55 8.29 9.10 1un1A1 TYR 130 HA 0.14 0.30 0.94 -0.75 4.56 5.19 1un1A1 TYR 130 HB2 -0.13 -0.02 0.19 -0.04 3.06 3.06 1un1A1 TYR 130 HB3 -0.62 0.02 0.11 -0.04 2.98 2.45 1un1A1 TYR 130 HD2 0.02 0.05 0.04 -0.04 7.15 7.21 1un1A1 TYR 130 HE2 0.08 0.05 0.00 -0.04 6.85 6.94 1un1A1 SER 131 H 0.44 0.67 0.35 -0.55 8.46 9.38 1un1A1 SER 131 HA 0.45 0.29 1.25 -0.75 4.49 5.73 1un1A1 SER 131 HB2 0.37 -0.04 -0.11 -0.04 3.95 4.14 1un1A1 SER 131 HB3 0.41 0.03 -0.09 -0.04 3.93 4.24 1un1A1 VAL 132 H 0.41 0.69 0.39 -0.55 8.24 9.18 1un1A1 VAL 132 HA 0.17 0.35 0.99 -0.75 4.13 4.89 1un1A1 VAL 132 HB 0.25 -0.07 0.12 -0.04 2.12 2.38 1un1A1 VAL 132 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.63 1un1A1 VAL 132 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.74 1un1A1 LEU 133 H 0.22 0.56 0.28 -0.55 8.37 8.88 1un1A1 LEU 133 HA 0.18 0.19 0.94 -0.75 4.35 4.90 1un1A1 LEU 133 HB2 0.16 -0.01 0.07 -0.04 1.64 1.82 1un1A1 LEU 133 HB3 0.20 -0.05 0.18 -0.04 1.64 1.92 1un1A1 LEU 133 HG 0.09 0.02 -0.24 -0.04 1.64 1.47 1un1A1 LEU 133 HD13 -0.17 0.02 -0.02 -0.04 0.93 0.72 1un1A1 LEU 133 HD23 0.20 0.00 -0.07 -0.04 0.89 0.98 1un1A1 TRP 134 H 0.12 0.70 0.26 -0.55 7.97 8.51 1un1A1 TRP 134 HA 0.13 0.27 1.07 -0.75 4.62 5.35 1un1A1 TRP 134 HB2 0.04 0.00 -0.11 -0.04 3.23 3.13 1un1A1 TRP 134 HB3 0.16 -0.06 0.15 -0.04 3.23 3.43 1un1A1 TRP 134 HD1 0.23 0.17 0.01 -0.04 7.22 7.58 1un1A1 TRP 134 HE1 0.04 0.50 0.00 -0.04 10.20 10.71 1un1A1 TRP 134 HE3 -0.06 0.03 -0.17 -0.04 7.59 7.35 1un1A1 TRP 134 HZ2 -0.25 -0.02 -0.31 -0.04 7.44 6.82 1un1A1 TRP 134 HZ3 -0.17 0.15 -0.12 -0.04 7.13 6.95 1un1A1 TRP 134 HH2 -0.22 0.21 -0.01 -0.04 7.19 7.12 1un1A1 ASN 135 H 0.36 0.69 0.33 -0.55 8.53 9.36 1un1A1 ASN 135 HA -0.55 0.10 0.69 -0.75 4.76 4.24 1un1A1 ASN 135 HB2 -0.06 -0.11 0.17 -0.04 2.88 2.84 1un1A1 ASN 135 HB3 -0.00 -0.01 -0.02 -0.04 2.79 2.71 1un1A1 ASN 135 HD21 0.40 0.42 0.07 -0.04 7.03 7.88 1un1A1 ASN 135 HD22 0.28 0.33 0.14 -0.04 7.74 8.46 1un1A1 MET 136 H -0.71 0.14 0.15 -0.55 8.47 7.51 1un1A1 MET 136 HA -0.01 0.14 0.36 -0.75 4.52 4.26 1un1A1 MET 136 HB2 -0.09 0.04 0.13 -0.04 2.15 2.18 1un1A1 MET 136 HB3 -0.66 -0.02 0.14 -0.04 2.03 1.45 1un1A1 MET 136 HG2 -0.72 -0.06 0.11 -0.04 2.63 1.92 1un1A1 MET 136 HG3 -1.36 0.06 -0.11 -0.04 2.56 1.11 1un1A1 MET 136 HE3 -0.10 -0.00 0.08 -0.04 2.10 2.04 1un1A1 TYR 137 H -0.03 -0.01 -0.33 -0.55 8.29 7.36 1un1A1 TYR 137 HA -0.07 0.15 0.76 -0.75 4.56 4.65 1un1A1 TYR 137 HB2 0.10 0.08 0.06 -0.04 3.06 3.26 1un1A1 TYR 137 HB3 0.05 0.14 0.09 -0.04 2.98 3.22 1un1A1 TYR 137 HD2 0.04 0.08 -0.03 -0.04 7.15 7.21 1un1A1 TYR 137 HE2 0.03 0.05 -0.08 -0.04 6.85 6.82 1un1A1 MET 138 H 0.36 0.13 0.02 -0.55 8.47 8.44 1un1A1 MET 138 HA 0.45 0.12 0.59 -0.75 4.52 4.93 1un1A1 MET 138 HB2 0.30 -0.00 -0.09 -0.04 2.15 2.32 1un1A1 MET 138 HB3 0.23 0.12 -0.11 -0.04 2.03 2.22 1un1A1 MET 138 HG2 0.29 0.02 -0.29 -0.04 2.63 2.60 1un1A1 MET 138 HG3 0.29 -0.05 -0.30 -0.04 2.56 2.46 1un1A1 MET 138 HE3 0.19 0.00 -0.43 -0.04 2.10 1.82 1un1A1 ILE 139 H 0.55 0.69 0.32 -0.55 8.25 9.26 1un1A1 ILE 139 HA 0.32 0.36 1.02 -0.75 4.18 5.13 1un1A1 ILE 139 HB 0.30 -0.03 0.21 -0.04 1.89 2.34 1un1A1 ILE 139 HG12 -0.04 -0.04 0.08 -0.04 1.49 1.46 1un1A1 ILE 139 HG13 0.42 0.02 -0.24 -0.04 1.21 1.37 1un1A1 ILE 139 HG23 -0.25 -0.02 -0.16 -0.04 0.93 0.46 1un1A1 ILE 139 HD13 -0.45 0.00 -0.01 -0.04 0.88 0.38 1un1A1 VAL 140 H 0.20 0.63 0.31 -0.55 8.24 8.83 1un1A1 VAL 140 HA 0.30 0.29 1.08 -0.75 4.13 5.04 1un1A1 VAL 140 HB 0.22 -0.10 0.11 -0.04 2.12 2.30 1un1A1 VAL 140 HG13 0.20 0.01 -0.13 -0.04 0.97 1.00 1un1A1 VAL 140 HG23 0.21 0.00 -0.19 -0.04 0.95 0.93 1un1A1 PHE 141 H 0.55 0.58 0.30 -0.55 8.34 9.22 1un1A1 PHE 141 HA 0.26 0.25 0.98 -0.75 4.62 5.36 1un1A1 PHE 141 HB2 0.07 -0.11 0.14 -0.04 3.15 3.21 1un1A1 PHE 141 HB3 -0.01 0.05 0.01 -0.04 3.06 3.07 1un1A1 PHE 141 HD2 -0.58 0.05 -0.13 -0.04 7.28 6.58 1un1A1 PHE 141 HE2 -0.22 0.06 -0.12 -0.04 7.38 7.06 1un1A1 PHE 141 HZ -0.22 0.07 -0.03 -0.04 7.32 7.10 1un1A1 LEU 142 H 0.56 0.73 0.32 -0.55 8.37 9.44 1un1A1 LEU 142 HA 0.35 0.25 0.92 -0.75 4.35 5.12 1un1A1 LEU 142 HB2 0.33 -0.09 -0.07 -0.04 1.64 1.77 1un1A1 LEU 142 HB3 0.26 0.17 -0.29 -0.04 1.64 1.73 1un1A1 LEU 142 HG 0.26 0.01 -0.65 -0.04 1.64 1.22 1un1A1 LEU 142 HD13 0.27 0.01 -0.29 -0.04 0.93 0.88 1un1A1 LEU 142 HD23 0.17 -0.01 -0.33 -0.04 0.89 0.68 1un1A1 VAL 143 H 0.39 0.72 0.18 -0.55 8.24 8.97 1un1A1 VAL 143 HA 0.14 0.26 0.92 -0.75 4.13 4.69 1un1A1 VAL 143 HB 0.54 0.01 0.16 -0.04 2.12 2.80 1un1A1 VAL 143 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 1un1A1 VAL 143 HG23 0.48 -0.00 -0.08 -0.04 0.95 1.31 1un1A1 ASP 144 H -0.01 0.69 0.19 -0.55 8.40 8.73 1un1A1 ASP 144 HA 0.14 -0.03 0.32 -0.75 4.63 4.30 1un1A1 ASP 144 HB2 0.18 0.10 0.22 -0.04 2.71 3.16 1un1A1 ASP 144 HB3 0.11 0.01 0.20 -0.04 2.70 2.98 1un1A1 ASP 145 H 0.13 0.13 0.19 -0.55 8.40 8.30 1un1A1 ASP 145 HA 0.10 0.20 0.71 -0.75 4.63 4.89 1un1A1 ASP 145 HB2 0.06 -0.01 0.15 -0.04 2.71 2.87 1un1A1 ASP 145 HB3 0.05 -0.01 -0.02 -0.04 2.70 2.68 1un1A1 VAL 146 H 0.23 0.62 -0.16 -0.55 8.24 8.38 1un1A1 VAL 146 HA 0.01 0.19 0.83 -0.75 4.13 4.41 1un1A1 VAL 146 HB 0.42 0.04 0.14 -0.04 2.12 2.68 1un1A1 VAL 146 HG13 -0.21 0.02 -0.20 -0.04 0.97 0.53 1un1A1 VAL 146 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.77 1un1A1 PRO 147 HA 0.21 0.22 0.66 -0.51 4.44 5.01 1un1A1 PRO 147 HB2 0.05 0.03 0.04 -0.04 2.28 2.36 1un1A1 PRO 147 HB3 0.10 0.02 0.04 -0.04 2.02 2.14 1un1A1 PRO 147 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.03 1un1A1 PRO 147 HG3 0.04 0.02 0.03 -0.04 2.03 2.07 1un1A1 PRO 147 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 1un1A1 PRO 147 HD3 -0.01 0.33 0.35 -0.04 3.65 4.28 1un1A1 ILE 148 H 0.28 0.55 0.35 -0.55 8.25 8.88 1un1A1 ILE 148 HA 0.17 0.22 0.94 -0.75 4.18 4.77 1un1A1 ILE 148 HB 0.21 0.01 0.07 -0.04 1.89 2.13 1un1A1 ILE 148 HG12 0.38 -0.01 -0.21 -0.04 1.49 1.61 1un1A1 ILE 148 HG13 0.15 0.03 -0.19 -0.04 1.21 1.15 1un1A1 ILE 148 HG23 0.46 0.02 -0.12 -0.04 0.93 1.25 1un1A1 ILE 148 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 1un1A1 ARG 149 H 0.21 0.24 0.19 -0.55 8.46 8.55 1un1A1 ARG 149 HA 0.09 0.14 0.53 -0.75 4.34 4.36 1un1A1 ARG 149 HB2 -0.14 0.19 -0.14 -0.04 1.90 1.76 1un1A1 ARG 149 HB3 -0.27 -0.11 -0.10 -0.04 1.80 1.28 1un1A1 ARG 149 HG2 0.10 -0.04 -0.40 -0.04 1.67 1.29 1un1A1 ARG 149 HG3 0.04 0.04 0.01 -0.04 1.67 1.71 1un1A1 ARG 149 HD2 -0.34 0.02 -0.07 -0.04 3.22 2.79 1un1A1 ARG 149 HD3 -1.20 -0.06 -0.14 -0.04 3.22 1.78 1un1A1 VAL 150 H 0.17 0.32 0.18 -0.55 8.24 8.36 1un1A1 VAL 150 HA 0.31 0.29 1.10 -0.75 4.13 5.07 1un1A1 VAL 150 HB 0.21 0.09 0.13 -0.04 2.12 2.51 1un1A1 VAL 150 HG13 0.21 -0.02 -0.18 -0.04 0.97 0.95 1un1A1 VAL 150 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.83 1un1A1 PHE 151 H 0.44 0.78 0.30 -0.55 8.34 9.31 1un1A1 PHE 151 HA 0.20 0.11 0.85 -0.75 4.62 5.03 1un1A1 PHE 151 HB2 0.23 -0.01 -0.03 -0.04 3.15 3.31 1un1A1 PHE 151 HB3 0.26 -0.06 0.20 -0.04 3.06 3.42 1un1A1 PHE 151 HD2 0.26 -0.04 -0.09 -0.04 7.28 7.37 1un1A1 PHE 151 HE2 0.21 -0.00 0.00 -0.04 7.38 7.55 1un1A1 PHE 151 HZ 0.11 0.08 -0.03 -0.04 7.32 7.44 1un1A1 LYS 152 H -0.12 0.12 0.05 -0.55 8.42 7.92 1un1A1 LYS 152 HA 0.16 0.11 0.56 -0.75 4.32 4.39 1un1A1 LYS 152 HB2 -0.05 -0.07 0.01 -0.04 1.87 1.73 1un1A1 LYS 152 HB3 -0.01 0.12 -0.06 -0.04 1.79 1.80 1un1A1 LYS 152 HG2 0.13 -0.11 -0.18 -0.04 1.46 1.26 1un1A1 LYS 152 HG3 0.07 0.02 -0.20 -0.04 1.46 1.31 1un1A1 LYS 152 HD2 0.10 0.18 0.08 -0.04 1.69 2.00 1un1A1 LYS 152 HD3 0.15 -0.07 -0.05 -0.04 1.68 1.67 1un1A1 LYS 152 HE2 0.11 0.05 -0.01 -0.04 2.99 3.10 1un1A1 LYS 152 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 1un1A1 ASN 153 H -0.20 0.80 0.22 -0.55 8.53 8.81 1un1A1 ASN 153 HA -0.59 0.03 0.58 -0.75 4.76 4.03 1un1A1 ASN 153 HB2 -1.30 0.06 -0.04 -0.04 2.88 1.55 1un1A1 ASN 153 HB3 -0.31 0.03 0.33 -0.04 2.79 2.80 1un1A1 ASN 153 HD21 -0.29 -0.14 0.04 -0.04 7.03 6.60 1un1A1 ASN 153 HD22 -0.19 0.77 0.26 -0.04 7.74 8.54 1un1A1 CYS 154 H -0.06 0.34 -0.01 -0.55 8.50 8.22 1un1A1 CYS 154 HA -0.06 0.17 0.80 -0.75 4.58 4.74 1un1A1 CYS 154 HB2 -0.05 0.03 0.06 -0.04 2.97 2.98 1un1A1 CYS 154 HB3 -0.04 -0.05 0.09 -0.04 2.97 2.93 1un1A1 LYS 155 H -0.08 0.20 -0.23 -0.55 8.42 7.75 1un1A1 LYS 155 HA 0.01 0.33 0.44 -0.75 4.32 4.34 1un1A1 LYS 155 HB2 -0.12 -0.01 0.03 -0.04 1.87 1.73 1un1A1 LYS 155 HB3 -0.07 0.01 -0.02 -0.04 1.79 1.67 1un1A1 LYS 155 HG2 0.04 0.21 0.00 -0.04 1.46 1.68 1un1A1 LYS 155 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1un1A1 LYS 155 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.53 1un1A1 LYS 155 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 1un1A1 LYS 155 HE2 -0.84 0.03 -0.03 -0.04 2.99 2.11 1un1A1 LYS 155 HE3 -0.42 -0.00 -0.02 -0.04 2.99 2.50 1un1A1 ASP 156 H -0.04 0.11 -0.20 -0.55 8.40 7.71 1un1A1 ASP 156 HA -0.02 0.09 0.42 -0.75 4.63 4.37 1un1A1 ASP 156 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 1un1A1 ASP 156 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1un1A1 LEU 157 H -0.01 0.23 -0.48 -0.55 8.37 7.56 1un1A1 LEU 157 HA -0.00 0.20 0.86 -0.75 4.35 4.65 1un1A1 LEU 157 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1un1A1 LEU 157 HB3 0.00 0.01 0.19 -0.04 1.64 1.79 1un1A1 LEU 157 HG -0.02 -0.09 -0.04 -0.04 1.64 1.46 1un1A1 LEU 157 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1un1A1 LEU 157 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.76 1un1A1 GLY 158 H 0.00 0.52 -0.37 -0.55 8.43 8.04 1un1A1 GLY 158 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1un1A1 GLY 158 HA3 0.02 0.07 0.53 -0.51 4.01 4.12 1un1A1 VAL 159 H 0.03 0.27 -0.21 -0.55 8.24 7.78 1un1A1 VAL 159 HA 0.08 0.09 0.60 -0.75 4.13 4.15 1un1A1 VAL 159 HB 0.04 -0.04 -0.06 -0.04 2.12 2.02 1un1A1 VAL 159 HG13 0.15 0.06 -0.07 -0.04 0.97 1.06 1un1A1 VAL 159 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 1un1A1 LYS 160 H 0.13 0.12 0.13 -0.55 8.42 8.25 1un1A1 LYS 160 HA 0.15 0.07 0.45 -0.75 4.32 4.24 1un1A1 LYS 160 HB2 0.12 0.03 0.01 -0.04 1.87 1.99 1un1A1 LYS 160 HB3 0.12 -0.07 -0.03 -0.04 1.79 1.77 1un1A1 LYS 160 HG2 0.08 0.02 -0.04 -0.04 1.46 1.48 1un1A1 LYS 160 HG3 0.08 0.06 0.03 -0.04 1.46 1.59 1un1A1 LYS 160 HD2 0.06 0.05 -0.14 -0.04 1.69 1.62 1un1A1 LYS 160 HD3 0.07 -0.06 -0.06 -0.04 1.68 1.59 1un1A1 LYS 160 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1un1A1 LYS 160 HE3 0.05 0.04 -0.00 -0.04 2.99 3.03 1un1A1 PHE 161 H 0.29 0.24 0.15 -0.55 8.34 8.47 1un1A1 PHE 161 HA 0.36 0.19 0.57 -0.75 4.62 4.98 1un1A1 PHE 161 HB2 0.23 0.01 -0.22 -0.04 3.15 3.13 1un1A1 PHE 161 HB3 0.22 -0.06 -0.08 -0.04 3.06 3.10 1un1A1 PHE 161 HD2 0.55 -0.01 -0.33 -0.04 7.28 7.44 1un1A1 PHE 161 HE2 0.55 0.10 -0.18 -0.04 7.38 7.81 1un1A1 PHE 161 HZ 0.47 0.02 -0.29 -0.04 7.32 7.49 1un1A1 PRO 162 HA 0.07 -0.07 0.57 -0.51 4.44 4.49 1un1A1 PRO 162 HB2 -0.35 0.03 0.10 -0.04 2.28 2.03 1un1A1 PRO 162 HB3 -0.32 -0.00 0.05 -0.04 2.02 1.71 1un1A1 PRO 162 HG2 -0.64 0.04 0.02 -0.04 2.03 1.41 1un1A1 PRO 162 HG3 -0.36 0.11 0.07 -0.04 2.03 1.81 1un1A1 PRO 162 HD2 -1.14 0.14 0.09 -0.04 3.68 2.74 1un1A1 PRO 162 HD3 -0.29 0.15 0.07 -0.04 3.65 3.54 1un1A1 PHE 163 H 0.34 0.01 0.31 -0.55 8.34 8.45 1un1A1 PHE 163 HA 0.46 0.26 0.96 -0.75 4.62 5.53 1un1A1 PHE 163 HB2 0.45 0.07 -0.22 -0.04 3.15 3.41 1un1A1 PHE 163 HB3 0.23 -0.02 0.05 -0.04 3.06 3.28 1un1A1 PHE 163 HD2 0.36 0.04 -0.10 -0.04 7.28 7.53 1un1A1 PHE 163 HE2 0.08 0.01 0.02 -0.04 7.38 7.45 1un1A1 PHE 163 HZ 0.07 -0.02 0.01 -0.04 7.32 7.34 1un1A1 ASN 164 H 0.20 -0.01 0.14 -0.55 8.53 8.31 1un1A1 ASN 164 HA -0.08 0.22 0.75 -0.75 4.76 4.89 1un1A1 ASN 164 HB2 0.07 0.07 0.22 -0.04 2.88 3.20 1un1A1 ASN 164 HB3 0.14 0.05 -0.09 -0.04 2.79 2.85 1un1A1 ASN 164 HD21 0.17 0.00 -0.01 -0.04 7.03 7.15 1un1A1 ASN 164 HD22 0.23 0.03 -0.03 -0.04 7.74 7.93 1un1A1 GLN 165 H 0.10 0.06 -0.04 -0.55 8.47 8.04 1un1A1 GLN 165 HA 0.04 0.32 0.98 -0.75 4.36 4.95 1un1A1 GLN 165 HB2 0.05 -0.12 0.15 -0.04 2.15 2.19 1un1A1 GLN 165 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1un1A1 GLN 165 HG2 0.05 0.15 -0.03 -0.04 2.40 2.53 1un1A1 GLN 165 HG3 0.08 -0.15 -0.17 -0.04 2.39 2.10 1un1A1 GLN 165 HE21 0.04 0.56 0.07 -0.04 6.97 7.60 1un1A1 GLN 165 HE22 0.05 -0.14 0.01 -0.04 7.69 7.57 1un1A1 PRO 166 HA 0.08 0.19 0.29 -0.51 4.44 4.48 1un1A1 PRO 166 HB2 -0.01 -0.08 -0.15 -0.04 2.28 1.99 1un1A1 PRO 166 HB3 -0.04 0.05 -0.30 -0.04 2.02 1.69 1un1A1 PRO 166 HG2 -0.02 0.14 -0.18 -0.04 2.03 1.93 1un1A1 PRO 166 HG3 -0.04 -0.00 -0.25 -0.04 2.03 1.70 1un1A1 PRO 166 HD2 0.02 0.05 0.15 -0.04 3.68 3.85 1un1A1 PRO 166 HD3 0.01 0.33 -0.05 -0.04 3.65 3.90 1un1A1 MET 167 H 0.20 0.75 0.36 -0.55 8.47 9.24 1un1A1 MET 167 HA 0.04 0.23 0.80 -0.75 4.52 4.83 1un1A1 MET 167 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.05 1un1A1 MET 167 HB3 -0.10 0.00 -0.11 -0.04 2.03 1.77 1un1A1 MET 167 HG2 -0.06 0.01 -0.42 -0.04 2.63 2.12 1un1A1 MET 167 HG3 -0.03 0.16 -0.21 -0.04 2.56 2.43 1un1A1 MET 167 HE3 -1.39 -0.00 -0.15 -0.04 2.10 0.52 1un1A1 LYS 168 H 0.06 0.50 0.29 -0.55 8.42 8.72 1un1A1 LYS 168 HA -0.01 0.21 0.94 -0.75 4.32 4.70 1un1A1 LYS 168 HB2 -0.26 -0.00 0.07 -0.04 1.87 1.63 1un1A1 LYS 168 HB3 -0.41 0.04 0.14 -0.04 1.79 1.52 1un1A1 LYS 168 HG2 -0.08 0.14 -0.07 -0.04 1.46 1.40 1un1A1 LYS 168 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.26 1un1A1 LYS 168 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 1un1A1 LYS 168 HD3 -0.17 0.12 -0.03 -0.04 1.68 1.55 1un1A1 LYS 168 HE2 -0.08 0.22 -0.28 -0.04 2.99 2.82 1un1A1 LYS 168 HE3 -0.05 -0.16 -0.18 -0.04 2.99 2.56 1un1A1 ILE 169 H -0.12 0.16 0.25 -0.55 8.25 7.99 1un1A1 ILE 169 HA -0.13 0.27 1.00 -0.75 4.18 4.57 1un1A1 ILE 169 HB 0.24 -0.06 0.10 -0.04 1.89 2.13 1un1A1 ILE 169 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 1un1A1 ILE 169 HG13 -0.24 0.01 -0.25 -0.04 1.21 0.68 1un1A1 ILE 169 HG23 0.35 0.02 -0.14 -0.04 0.93 1.11 1un1A1 ILE 169 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 1un1A1 TYR 170 H -0.18 0.89 0.45 -0.55 8.29 8.90 1un1A1 TYR 170 HA -0.17 0.26 1.07 -0.75 4.56 4.97 1un1A1 TYR 170 HB2 -1.70 -0.04 -0.01 -0.04 3.06 1.27 1un1A1 TYR 170 HB3 -0.52 0.01 -0.01 -0.04 2.98 2.42 1un1A1 TYR 170 HD2 -0.24 0.05 -0.14 -0.04 7.15 6.78 1un1A1 TYR 170 HE2 -0.04 0.05 -0.06 -0.04 6.85 6.76 1un1A1 SER 171 H -0.39 0.59 0.36 -0.55 8.46 8.47 1un1A1 SER 171 HA 0.10 0.28 0.50 -0.75 4.49 4.62 1un1A1 SER 171 HB2 -0.14 -0.03 -0.02 -0.04 3.95 3.72 1un1A1 SER 171 HB3 -1.25 -0.10 0.01 -0.04 3.93 2.55 1un1A1 SER 172 H 0.22 0.55 0.40 -0.55 8.46 9.09 1un1A1 SER 172 HA 0.20 0.16 0.82 -0.75 4.49 4.91 1un1A1 SER 172 HB2 0.34 0.08 0.09 -0.04 3.95 4.42 1un1A1 SER 172 HB3 0.21 0.02 -0.03 -0.04 3.93 4.08 1un1A1 LEU 173 H 0.35 0.60 0.36 -0.55 8.37 9.13 1un1A1 LEU 173 HA 0.25 0.31 1.01 -0.75 4.35 5.17 1un1A1 LEU 173 HB2 0.25 -0.01 -0.04 -0.04 1.64 1.80 1un1A1 LEU 173 HB3 0.25 -0.03 0.11 -0.04 1.64 1.93 1un1A1 LEU 173 HG 0.14 -0.04 -0.25 -0.04 1.64 1.46 1un1A1 LEU 173 HD13 0.11 0.03 -0.11 -0.04 0.93 0.92 1un1A1 LEU 173 HD23 0.19 -0.02 -0.26 -0.04 0.89 0.76 1un1A1 TRP 174 H 0.27 0.68 0.35 -0.55 7.97 8.72 1un1A1 TRP 174 HA 0.14 0.07 0.73 -0.75 4.62 4.81 1un1A1 TRP 174 HB2 0.09 -0.02 -0.23 -0.04 3.23 3.03 1un1A1 TRP 174 HB3 0.06 0.08 -0.09 -0.04 3.23 3.23 1un1A1 TRP 174 HD1 0.06 0.30 0.13 -0.04 7.22 7.67 1un1A1 TRP 174 HE1 0.03 0.03 0.03 -0.04 10.20 10.25 1un1A1 TRP 174 HE3 0.11 0.11 -0.03 -0.04 7.59 7.74 1un1A1 TRP 174 HZ2 0.00 0.09 0.04 -0.04 7.44 7.53 1un1A1 TRP 174 HZ3 0.18 0.05 -0.34 -0.04 7.13 6.99 1un1A1 TRP 174 HH2 -0.01 0.07 0.01 -0.04 7.19 7.22 1un1A1 ASN 175 H -0.10 0.14 0.16 -0.55 8.53 8.18 1un1A1 ASN 175 HA -0.06 0.19 0.75 -0.75 4.76 4.89 1un1A1 ASN 175 HB2 0.33 0.04 0.02 -0.04 2.88 3.23 1un1A1 ASN 175 HB3 0.23 0.01 0.12 -0.04 2.79 3.11 1un1A1 ASN 175 HD21 -0.03 -0.12 0.07 -0.04 7.03 6.91 1un1A1 ASN 175 HD22 -0.22 0.11 -0.02 -0.04 7.74 7.58 1un1A1 ALA 176 H -0.18 0.90 0.21 -0.55 8.40 8.78 1un1A1 ALA 176 HA -0.01 0.14 0.55 -0.75 4.34 4.27 1un1A1 ALA 176 HB3 -0.53 0.03 -0.03 -0.04 1.41 0.84 1un1A1 ASP 177 H -0.02 0.19 0.01 -0.55 8.40 8.03 1un1A1 ASP 177 HA -0.15 0.05 0.44 -0.75 4.63 4.21 1un1A1 ASP 177 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 1un1A1 ASP 177 HB3 0.02 0.13 -0.10 -0.04 2.70 2.70 1un1A1 ASP 178 H 0.02 0.03 -0.28 -0.55 8.40 7.62 1un1A1 ASP 178 HA 0.06 0.16 0.36 -0.75 4.63 4.46 1un1A1 ASP 178 HB2 0.20 0.07 -0.05 -0.04 2.71 2.89 1un1A1 ASP 178 HB3 0.11 0.01 0.05 -0.04 2.70 2.82 1un1A1 TRP 179 H -0.25 0.15 -0.34 -0.55 7.97 6.99 1un1A1 TRP 179 HA -0.03 0.29 0.29 -0.75 4.62 4.43 1un1A1 TRP 179 HB2 -0.04 -0.00 -0.07 -0.04 3.23 3.08 1un1A1 TRP 179 HB3 -0.02 0.07 -0.39 -0.04 3.23 2.84 1un1A1 TRP 179 HD1 -0.00 -0.06 -0.18 -0.04 7.22 6.94 1un1A1 TRP 179 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.07 1un1A1 TRP 179 HE3 -0.04 0.01 -0.34 -0.04 7.59 7.17 1un1A1 TRP 179 HZ2 -0.01 -0.01 -0.13 -0.04 7.44 7.26 1un1A1 TRP 179 HZ3 -0.02 0.02 -0.12 -0.04 7.13 6.96 1un1A1 TRP 179 HH2 -0.01 -0.01 -0.14 -0.04 7.19 6.99 1un1A1 ALA 180 H -0.65 0.43 0.10 -0.55 8.40 7.73 1un1A1 ALA 180 HA -0.63 0.07 0.20 -0.75 4.34 3.23 1un1A1 ALA 180 HB3 -0.63 -0.02 -0.05 -0.04 1.41 0.66 1un1A1 THR 181 H -0.19 0.19 -0.08 -0.55 8.28 7.65 1un1A1 THR 181 HA -0.10 0.30 0.96 -0.75 4.39 4.79 1un1A1 THR 181 HB -0.15 0.18 0.15 -0.04 4.32 4.46 1un1A1 THR 181 HG23 -0.12 0.01 0.03 -0.04 1.22 1.10 1un1A1 ARG 182 H -0.02 0.31 0.18 -0.55 8.46 8.37 1un1A1 ARG 182 HA 0.00 0.12 0.33 -0.75 4.34 4.05 1un1A1 ARG 182 HB2 -0.03 -0.07 0.01 -0.04 1.90 1.77 1un1A1 ARG 182 HB3 -0.01 0.07 0.22 -0.04 1.80 2.03 1un1A1 ARG 182 HG2 -0.00 0.09 0.07 -0.04 1.67 1.79 1un1A1 ARG 182 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.52 1un1A1 ARG 182 HD2 -0.02 0.04 -0.00 -0.04 3.22 3.20 1un1A1 ARG 182 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1un1A1 GLY 183 H 0.03 0.20 -0.31 -0.55 8.43 7.81 1un1A1 GLY 183 HA2 0.08 0.12 0.23 -0.51 4.01 3.93 1un1A1 GLY 183 HA3 0.03 0.06 0.34 -0.51 4.01 3.92 1un1A1 GLY 184 H -0.01 0.24 -0.81 -0.55 8.43 7.30 1un1A1 GLY 184 HA2 -0.03 -0.03 -0.06 -0.51 4.01 3.39 1un1A1 GLY 184 HA3 0.04 0.37 0.58 -0.51 4.01 4.49 1un1A1 LEU 185 H -0.01 0.29 -0.15 -0.55 8.37 7.94 1un1A1 LEU 185 HA -0.01 0.10 0.51 -0.75 4.35 4.19 1un1A1 LEU 185 HB2 -0.02 0.03 0.14 -0.04 1.64 1.75 1un1A1 LEU 185 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.51 1un1A1 LEU 185 HG 0.00 0.09 -0.04 -0.04 1.64 1.64 1un1A1 LEU 185 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1un1A1 LEU 185 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1un1A1 GLU 186 H -0.06 0.30 -0.07 -0.55 8.60 8.22 1un1A1 GLU 186 HA -0.06 0.12 0.78 -0.75 4.29 4.37 1un1A1 GLU 186 HB2 -0.10 -0.08 0.03 -0.04 2.09 1.89 1un1A1 GLU 186 HB3 -0.10 -0.02 -0.06 -0.04 1.99 1.77 1un1A1 GLU 186 HG2 -0.05 0.00 -0.12 -0.04 2.34 2.13 1un1A1 GLU 186 HG3 -0.07 -0.05 -0.05 -0.04 2.34 2.13 1un1A1 LYS 187 H -0.07 0.16 0.07 -0.55 8.42 8.02 1un1A1 LYS 187 HA -0.11 0.11 0.44 -0.75 4.32 4.00 1un1A1 LYS 187 HB2 -0.05 -0.01 -0.05 -0.04 1.87 1.72 1un1A1 LYS 187 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 1un1A1 LYS 187 HG2 -0.03 0.11 -0.11 -0.04 1.46 1.39 1un1A1 LYS 187 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1un1A1 LYS 187 HD2 0.01 -0.12 -0.07 -0.04 1.69 1.47 1un1A1 LYS 187 HD3 -0.04 0.06 -0.19 -0.04 1.68 1.47 1un1A1 LYS 187 HE2 -0.01 0.10 -0.05 -0.04 2.99 2.99 1un1A1 LYS 187 HE3 0.01 -0.11 -0.04 -0.04 2.99 2.80 1un1A1 THR 188 H -0.22 0.06 0.08 -0.55 8.28 7.66 1un1A1 THR 188 HA -0.44 0.21 0.27 -0.75 4.39 3.67 1un1A1 THR 188 HB -0.82 -0.07 0.05 -0.04 4.32 3.44 1un1A1 THR 188 HG23 -1.71 0.00 -0.33 -0.04 1.22 -0.86 1un1A1 ASP 189 H -0.26 0.22 0.06 -0.55 8.40 7.87 1un1A1 ASP 189 HA -0.10 0.14 0.80 -0.75 4.63 4.71 1un1A1 ASP 189 HB2 -0.08 0.08 0.07 -0.04 2.71 2.74 1un1A1 ASP 189 HB3 -0.04 0.02 0.20 -0.04 2.70 2.84 1un1A1 TRP 190 H 0.03 0.29 0.01 -0.55 7.97 7.75 1un1A1 TRP 190 HA 0.13 0.10 0.22 -0.75 4.62 4.32 1un1A1 TRP 190 HB2 -0.01 0.04 0.06 -0.04 3.23 3.28 1un1A1 TRP 190 HB3 -0.02 -0.02 0.08 -0.04 3.23 3.22 1un1A1 TRP 190 HD1 -0.01 0.05 0.02 -0.04 7.22 7.23 1un1A1 TRP 190 HE1 -0.03 0.00 -0.01 -0.04 10.20 10.12 1un1A1 TRP 190 HE3 0.12 -0.04 -0.05 -0.04 7.59 7.58 1un1A1 TRP 190 HZ2 -0.06 -0.03 -0.05 -0.04 7.44 7.25 1un1A1 TRP 190 HZ3 0.16 0.00 -0.47 -0.04 7.13 6.78 1un1A1 TRP 190 HH2 -0.11 -0.01 -0.19 -0.04 7.19 6.83 1un1A1 SER 191 H 0.10 0.06 -0.29 -0.55 8.46 7.79 1un1A1 SER 191 HA 0.05 0.12 0.59 -0.75 4.49 4.50 1un1A1 SER 191 HB2 0.01 0.05 0.10 -0.04 3.95 4.08 1un1A1 SER 191 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1un1A1 LYS 192 H -0.03 0.41 -0.36 -0.55 8.42 7.89 1un1A1 LYS 192 HA -0.12 0.17 0.71 -0.75 4.32 4.32 1un1A1 LYS 192 HB2 -0.01 0.10 0.09 -0.04 1.87 2.01 1un1A1 LYS 192 HB3 -0.09 -0.00 0.19 -0.04 1.79 1.85 1un1A1 LYS 192 HG2 -0.02 -0.14 -0.09 -0.04 1.46 1.16 1un1A1 LYS 192 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.38 1un1A1 LYS 192 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1un1A1 LYS 192 HD3 -0.04 0.09 -0.15 -0.04 1.68 1.54 1un1A1 LYS 192 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1un1A1 LYS 192 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1un1A1 ALA 193 H -0.17 0.22 -0.37 -0.55 8.40 7.53 1un1A1 ALA 193 HA -1.02 0.05 0.36 -0.75 4.34 2.98 1un1A1 ALA 193 HB3 0.06 -0.00 0.15 -0.04 1.41 1.57 1un1A1 PRO 194 HA -0.12 0.13 0.49 -0.51 4.44 4.43 1un1A1 PRO 194 HB2 -0.14 0.04 -0.10 -0.04 2.28 2.04 1un1A1 PRO 194 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1un1A1 PRO 194 HG2 -0.15 0.03 0.05 -0.04 2.03 1.91 1un1A1 PRO 194 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 1un1A1 PRO 194 HD2 -0.10 0.11 0.18 -0.04 3.68 3.83 1un1A1 PRO 194 HD3 -0.04 0.05 0.26 -0.04 3.65 3.87 1un1A1 PHE 195 H 0.03 0.43 0.32 -0.55 8.34 8.57 1un1A1 PHE 195 HA -0.06 0.20 0.82 -0.75 4.62 4.82 1un1A1 PHE 195 HB2 -0.00 -0.09 0.15 -0.04 3.15 3.16 1un1A1 PHE 195 HB3 -0.04 0.01 0.03 -0.04 3.06 3.02 1un1A1 PHE 195 HD2 -0.03 0.08 -0.00 -0.04 7.28 7.28 1un1A1 PHE 195 HE2 -0.36 0.05 -0.13 -0.04 7.38 6.90 1un1A1 PHE 195 HZ -0.40 0.01 -0.26 -0.04 7.32 6.62 1un1A1 ILE 196 H 0.01 0.25 0.16 -0.55 8.25 8.11 1un1A1 ILE 196 HA -0.04 0.42 1.07 -0.75 4.18 4.87 1un1A1 ILE 196 HB -0.13 0.01 0.10 -0.04 1.89 1.83 1un1A1 ILE 196 HG12 -1.15 0.00 -0.20 -0.04 1.49 0.10 1un1A1 ILE 196 HG13 -0.36 -0.04 -0.59 -0.04 1.21 0.18 1un1A1 ILE 196 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.58 1un1A1 ILE 196 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.52 1un1A1 ALA 197 H 0.12 0.51 0.30 -0.55 8.40 8.79 1un1A1 ALA 197 HA -0.08 0.24 0.82 -0.75 4.34 4.56 1un1A1 ALA 197 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 1un1A1 SER 198 H -0.23 0.71 0.34 -0.55 8.46 8.73 1un1A1 SER 198 HA 0.22 0.29 1.22 -0.75 4.49 5.46 1un1A1 SER 198 HB2 -0.24 -0.06 0.02 -0.04 3.95 3.63 1un1A1 SER 198 HB3 0.19 0.00 0.04 -0.04 3.93 4.13 1un1A1 TYR 199 H 0.38 0.62 0.42 -0.55 8.29 9.16 1un1A1 TYR 199 HA 0.07 0.36 1.15 -0.75 4.56 5.39 1un1A1 TYR 199 HB2 0.22 -0.09 0.00 -0.04 3.06 3.15 1un1A1 TYR 199 HB3 -0.04 0.02 -0.02 -0.04 2.98 2.91 1un1A1 TYR 199 HD2 0.10 0.03 -0.19 -0.04 7.15 7.05 1un1A1 TYR 199 HE2 0.10 0.00 -0.19 -0.04 6.85 6.72 1un1A1 ARG 200 H -0.23 0.65 0.41 -0.55 8.46 8.73 1un1A1 ARG 200 HA -0.42 0.26 0.62 -0.75 4.34 4.04 1un1A1 ARG 200 HB2 -0.55 -0.08 0.00 -0.04 1.90 1.23 1un1A1 ARG 200 HB3 -0.37 -0.03 0.19 -0.04 1.80 1.55 1un1A1 ARG 200 HG2 -0.34 0.19 0.20 -0.04 1.67 1.68 1un1A1 ARG 200 HG3 -0.88 -0.06 -0.37 -0.04 1.67 0.32 1un1A1 ARG 200 HD2 -1.27 -0.05 -0.09 -0.04 3.22 1.77 1un1A1 ARG 200 HD3 -0.50 0.01 -0.01 -0.04 3.22 2.67 1un1A1 SER 201 H -0.26 0.32 0.16 -0.55 8.46 8.13 1un1A1 SER 201 HA -0.03 -0.01 0.43 -0.75 4.49 4.13 1un1A1 SER 201 HB2 -0.12 -0.03 0.18 -0.04 3.95 3.94 1un1A1 SER 201 HB3 0.07 0.03 -0.16 -0.04 3.93 3.83 1un1A1 PHE 202 H -0.28 0.26 0.25 -0.55 8.34 8.02 1un1A1 PHE 202 HA 0.25 0.03 0.28 -0.75 4.62 4.43 1un1A1 PHE 202 HB2 0.17 0.23 -0.36 -0.04 3.15 3.15 1un1A1 PHE 202 HB3 0.35 -0.03 0.00 -0.04 3.06 3.33 1un1A1 PHE 202 HD2 -0.03 0.19 -0.20 -0.04 7.28 7.21 1un1A1 PHE 202 HE2 -0.02 0.05 -0.25 -0.04 7.38 7.12 1un1A1 PHE 202 HZ 0.01 -0.02 -0.30 -0.04 7.32 6.97 1un1A1 HIS 203 H 0.27 0.20 -0.04 -0.55 8.41 8.29 1un1A1 HIS 203 HA 0.13 0.12 0.42 -0.75 4.63 4.54 1un1A1 HIS 203 HB2 0.08 0.03 -0.12 -0.04 3.26 3.22 1un1A1 HIS 203 HB3 0.06 -0.05 0.11 -0.04 3.20 3.27 1un1A1 HIS 203 HD2 0.07 0.18 0.04 -0.04 6.97 7.21 1un1A1 HIS 203 HE1 0.18 0.00 -0.08 -0.04 7.75 7.81 1un1A1 ILE 204 H -0.15 0.25 0.24 -0.55 8.25 8.04 1un1A1 ILE 204 HA -0.31 0.20 0.90 -0.75 4.18 4.21 1un1A1 ILE 204 HB -0.16 0.00 0.16 -0.04 1.89 1.84 1un1A1 ILE 204 HG12 0.10 0.02 -0.11 -0.04 1.49 1.46 1un1A1 ILE 204 HG13 0.05 0.08 -0.43 -0.04 1.21 0.87 1un1A1 ILE 204 HG23 -0.61 -0.03 -0.21 -0.04 0.93 0.03 1un1A1 ILE 204 HD13 -0.32 -0.01 -0.03 -0.04 0.88 0.48 1un1A1 ASP 205 H -0.61 0.67 0.14 -0.55 8.40 8.06 1un1A1 ASP 205 HA -0.06 0.14 0.88 -0.75 4.63 4.83 1un1A1 ASP 205 HB2 -0.06 0.00 -0.04 -0.04 2.71 2.57 1un1A1 ASP 205 HB3 0.15 0.01 0.28 -0.04 2.70 3.09 1un1A1 GLY 206 H -0.04 0.30 0.09 -0.55 8.43 8.23 1un1A1 GLY 206 HA2 -0.51 0.11 0.97 -0.51 4.01 4.07 1un1A1 GLY 206 HA3 -0.24 0.07 0.14 -0.51 4.01 3.47 1un1A1 CYS 207 H 0.12 0.62 0.10 -0.55 8.50 8.79 1un1A1 CYS 207 HA 0.21 0.02 0.65 -0.75 4.58 4.70 1un1A1 CYS 207 HB2 0.15 0.39 0.22 -0.04 2.97 3.68 1un1A1 CYS 207 HB3 0.07 -0.05 0.08 -0.04 2.97 3.03 1un1A1 GLU 208 H 0.13 0.20 0.16 -0.55 8.60 8.55 1un1A1 GLU 208 HA -0.27 0.20 0.51 -0.75 4.29 3.97 1un1A1 GLU 208 HB2 -0.02 -0.05 0.21 -0.04 2.09 2.20 1un1A1 GLU 208 HB3 -0.12 -0.02 -0.02 -0.04 1.99 1.78 1un1A1 GLU 208 HG2 -0.23 0.04 -0.02 -0.04 2.34 2.08 1un1A1 GLU 208 HG3 0.10 0.03 0.06 -0.04 2.34 2.48 1un1A1 ALA 209 H -0.24 0.66 0.18 -0.55 8.40 8.46 1un1A1 ALA 209 HA -0.17 0.16 0.72 -0.75 4.34 4.30 1un1A1 ALA 209 HB3 -0.09 -0.01 -0.39 -0.04 1.41 0.87 1un1A1 SER 210 H -0.12 0.14 0.10 -0.55 8.46 8.03 1un1A1 SER 210 HA -0.10 0.10 0.36 -0.75 4.49 4.10 1un1A1 SER 210 HB2 -0.08 0.13 0.17 -0.04 3.95 4.13 1un1A1 SER 210 HB3 -0.05 -0.23 0.17 -0.04 3.93 3.78 1un1A1 VAL 211 H -0.04 0.15 0.16 -0.55 8.24 7.95 1un1A1 VAL 211 HA -0.01 0.18 0.56 -0.75 4.13 4.10 1un1A1 VAL 211 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1un1A1 VAL 211 HG13 0.01 0.02 0.01 -0.04 0.97 0.96 1un1A1 VAL 211 HG23 -0.02 0.01 0.02 -0.04 0.95 0.93 1un1A1 GLU 212 H -0.01 -0.08 -0.16 -0.55 8.60 7.80 1un1A1 GLU 212 HA 0.01 0.21 0.64 -0.75 4.29 4.40 1un1A1 GLU 212 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 1un1A1 GLU 212 HB3 0.00 -0.15 0.14 -0.04 1.99 1.94 1un1A1 GLU 212 HG2 0.02 0.03 -0.15 -0.04 2.34 2.20 1un1A1 GLU 212 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 1un1A1 ALA 213 H 0.01 -0.04 0.02 -0.55 8.40 7.85 1un1A1 ALA 213 HA 0.10 0.10 0.39 -0.75 4.34 4.18 1un1A1 ALA 213 HB3 0.02 -0.02 0.12 -0.04 1.41 1.48 1un1A1 LYS 214 H 0.02 0.11 -0.30 -0.55 8.42 7.70 1un1A1 LYS 214 HA 0.02 0.24 0.12 -0.75 4.32 3.95 1un1A1 LYS 214 HB2 0.06 0.14 -0.62 -0.04 1.87 1.41 1un1A1 LYS 214 HB3 0.08 -0.02 0.09 -0.04 1.79 1.89 1un1A1 LYS 214 HG2 0.03 -0.04 0.09 -0.04 1.46 1.50 1un1A1 LYS 214 HG3 0.02 0.09 -0.01 -0.04 1.46 1.52 1un1A1 LYS 214 HD2 0.03 -0.08 0.08 -0.04 1.69 1.68 1un1A1 LYS 214 HD3 0.03 0.01 0.01 -0.04 1.68 1.70 1un1A1 LYS 214 HE2 0.04 -0.06 0.06 -0.04 2.99 2.99 1un1A1 LYS 214 HE3 0.04 0.06 0.15 -0.04 2.99 3.20 1un1A1 PHE 215 H 0.04 0.04 -0.27 -0.55 8.34 7.59 1un1A1 PHE 215 HA -0.05 0.12 0.51 -0.75 4.62 4.45 1un1A1 PHE 215 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.17 1un1A1 PHE 215 HB3 -0.02 0.15 -0.29 -0.04 3.06 2.86 1un1A1 PHE 215 HD2 -0.01 0.17 -0.21 -0.04 7.28 7.19 1un1A1 PHE 215 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 1un1A1 PHE 215 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 1un1A1 CYS 216 H 0.06 0.23 0.12 -0.55 8.50 8.36 1un1A1 CYS 216 HA -0.32 0.24 0.98 -0.75 4.58 4.73 1un1A1 CYS 216 HB2 -0.06 0.14 -0.33 -0.04 2.97 2.68 1un1A1 CYS 216 HB3 0.01 -0.02 0.04 -0.04 2.97 2.96 1un1A1 ALA 217 H -0.20 0.19 0.16 -0.55 8.40 8.01 1un1A1 ALA 217 HA 0.13 0.15 0.37 -0.75 4.34 4.23 1un1A1 ALA 217 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1un1A1 THR 218 H -0.02 0.04 -0.13 -0.55 8.28 7.63 1un1A1 THR 218 HA -0.01 0.25 0.65 -0.75 4.39 4.53 1un1A1 THR 218 HB -0.06 -0.00 0.11 -0.04 4.32 4.33 1un1A1 THR 218 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1un1A1 GLN 219 H 0.05 0.32 -0.55 -0.55 8.47 7.75 1un1A1 GLN 219 HA 0.04 -0.08 0.29 -0.75 4.36 3.86 1un1A1 GLN 219 HB2 0.10 0.00 0.11 -0.04 2.15 2.32 1un1A1 GLN 219 HB3 0.09 0.10 0.11 -0.04 2.02 2.29 1un1A1 GLN 219 HG2 0.10 0.05 0.02 -0.04 2.40 2.53 1un1A1 GLN 219 HG3 0.05 0.02 -0.19 -0.04 2.39 2.24 1un1A1 GLN 219 HE21 -0.20 -0.06 0.06 -0.04 6.97 6.73 1un1A1 GLN 219 HE22 -0.04 0.07 -0.01 -0.04 7.69 7.66 1un1A1 GLY 220 H -0.04 0.07 0.19 -0.55 8.43 8.11 1un1A1 GLY 220 HA2 -0.07 0.01 0.39 -0.51 4.01 3.83 1un1A1 GLY 220 HA3 -0.02 0.20 0.64 -0.51 4.01 4.31 1un1A1 ALA 221 H -0.11 0.25 -0.26 -0.55 8.40 7.73 1un1A1 ALA 221 HA -0.07 0.18 0.70 -0.75 4.34 4.39 1un1A1 ALA 221 HB3 -0.06 0.04 -0.04 -0.04 1.41 1.32 1un1A1 ARG 222 H -0.39 -0.05 -0.01 -0.55 8.46 7.46 1un1A1 ARG 222 HA -0.49 0.20 0.62 -0.75 4.34 3.91 1un1A1 ARG 222 HB2 -1.98 -0.07 0.00 -0.04 1.90 -0.19 1un1A1 ARG 222 HB3 -2.33 -0.04 0.08 -0.04 1.80 -0.53 1un1A1 ARG 222 HG2 -0.34 0.03 -0.01 -0.04 1.67 1.31 1un1A1 ARG 222 HG3 -0.36 0.01 -0.07 -0.04 1.67 1.21 1un1A1 ARG 222 HD2 -0.29 0.08 -0.12 -0.04 3.22 2.85 1un1A1 ARG 222 HD3 -0.14 -0.03 -0.09 -0.04 3.22 2.93 1un1A1 TRP 223 H -0.56 0.18 0.13 -0.55 7.97 7.17 1un1A1 TRP 223 HA -0.14 0.15 0.40 -0.75 4.62 4.27 1un1A1 TRP 223 HB2 -0.01 0.03 0.06 -0.04 3.23 3.27 1un1A1 TRP 223 HB3 -0.11 0.05 0.11 -0.04 3.23 3.24 1un1A1 TRP 223 HD1 -0.13 0.03 0.05 -0.04 7.22 7.13 1un1A1 TRP 223 HE1 0.22 0.03 -0.01 -0.04 10.20 10.40 1un1A1 TRP 223 HE3 -0.53 -0.00 -0.48 -0.04 7.59 6.54 1un1A1 TRP 223 HZ2 0.32 0.03 -0.01 -0.04 7.44 7.74 1un1A1 TRP 223 HZ3 -0.76 0.03 -0.11 -0.04 7.13 6.25 1un1A1 TRP 223 HH2 -0.35 0.03 -0.06 -0.04 7.19 6.76 1un1A1 TRP 224 H -1.74 0.05 -0.24 -0.55 7.97 5.50 1un1A1 TRP 224 HA -0.68 0.17 0.51 -0.75 4.62 3.87 1un1A1 TRP 224 HB2 -0.50 0.06 0.04 -0.04 3.23 2.79 1un1A1 TRP 224 HB3 -1.44 0.01 -0.01 -0.04 3.23 1.76 1un1A1 TRP 224 HD1 -0.35 -0.00 -0.28 -0.04 7.22 6.55 1un1A1 TRP 224 HE1 -0.22 0.03 -0.05 -0.04 10.20 9.91 1un1A1 TRP 224 HE3 -2.55 0.02 -0.04 -0.04 7.59 4.98 1un1A1 TRP 224 HZ2 -0.17 0.03 -0.14 -0.04 7.44 7.12 1un1A1 TRP 224 HZ3 -0.36 0.03 -0.12 -0.04 7.13 6.64 1un1A1 TRP 224 HH2 -0.19 0.00 -0.33 -0.04 7.19 6.62 1un1A1 ASP 225 H -0.41 0.38 -0.59 -0.55 8.40 7.23 1un1A1 ASP 225 HA 0.12 0.10 0.65 -0.75 4.63 4.75 1un1A1 ASP 225 HB2 -0.17 0.19 -0.23 -0.04 2.71 2.46 1un1A1 ASP 225 HB3 -0.03 0.14 0.03 -0.04 2.70 2.80 1un1A1 GLN 226 H 0.21 0.23 -0.35 -0.55 8.47 8.01 1un1A1 GLN 226 HA 0.11 0.14 0.54 -0.75 4.36 4.40 1un1A1 GLN 226 HB2 0.35 0.07 0.06 -0.04 2.15 2.58 1un1A1 GLN 226 HB3 0.13 -0.12 0.11 -0.04 2.02 2.10 1un1A1 GLN 226 HG2 0.13 0.07 0.05 -0.04 2.40 2.61 1un1A1 GLN 226 HG3 0.14 -0.03 0.02 -0.04 2.39 2.48 1un1A1 GLN 226 HE21 -0.00 0.03 -0.10 -0.04 6.97 6.86 1un1A1 GLN 226 HE22 -0.04 0.14 -0.32 -0.04 7.69 7.42 1un1A1 LYS 227 H 0.06 0.16 0.14 -0.55 8.42 8.22 1un1A1 LYS 227 HA -0.07 0.12 0.36 -0.75 4.32 3.98 1un1A1 LYS 227 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 1un1A1 LYS 227 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 1un1A1 LYS 227 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 1un1A1 LYS 227 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1un1A1 LYS 227 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.56 1un1A1 LYS 227 HD3 -0.05 0.03 -0.49 -0.04 1.68 1.13 1un1A1 LYS 227 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 1un1A1 LYS 227 HE3 -0.06 -0.00 -0.16 -0.04 2.99 2.72 1un1A1 GLU 228 H -0.05 0.06 -0.27 -0.55 8.60 7.80 1un1A1 GLU 228 HA -0.17 0.07 0.39 -0.75 4.29 3.83 1un1A1 GLU 228 HB2 -0.61 0.04 -0.05 -0.04 2.09 1.43 1un1A1 GLU 228 HB3 -0.45 0.02 0.06 -0.04 1.99 1.58 1un1A1 GLU 228 HG2 -0.14 0.02 0.01 -0.04 2.34 2.19 1un1A1 GLU 228 HG3 -0.11 0.01 0.01 -0.04 2.34 2.21 1un1A1 PHE 229 H 0.09 0.47 -0.47 -0.55 8.34 7.87 1un1A1 PHE 229 HA 0.09 0.21 0.77 -0.75 4.62 4.93 1un1A1 PHE 229 HB2 0.19 0.20 -0.03 -0.04 3.15 3.46 1un1A1 PHE 229 HB3 0.20 -0.05 0.11 -0.04 3.06 3.28 1un1A1 PHE 229 HD2 0.21 0.04 -0.05 -0.04 7.28 7.43 1un1A1 PHE 229 HE2 0.26 -0.00 -0.07 -0.04 7.38 7.52 1un1A1 PHE 229 HZ 0.14 -0.02 -0.09 -0.04 7.32 7.30 1un1A1 GLN 230 H -0.10 0.37 -0.26 -0.55 8.47 7.93 1un1A1 GLN 230 HA -0.48 0.03 0.54 -0.75 4.36 3.69 1un1A1 GLN 230 HB2 -0.24 0.09 0.06 -0.04 2.15 2.02 1un1A1 GLN 230 HB3 -0.41 -0.03 0.03 -0.04 2.02 1.57 1un1A1 GLN 230 HG2 -2.08 -0.02 -0.02 -0.04 2.40 0.23 1un1A1 GLN 230 HG3 -0.52 -0.00 -0.05 -0.04 2.39 1.77 1un1A1 GLN 230 HE21 -0.07 -0.02 0.02 -0.04 6.97 6.85 1un1A1 GLN 230 HE22 -0.09 -0.05 -0.01 -0.04 7.69 7.50 1un1A1 ASP 231 H -0.01 0.25 -0.22 -0.55 8.40 7.87 1un1A1 ASP 231 HA 0.09 0.09 0.46 -0.75 4.63 4.51 1un1A1 ASP 231 HB2 0.03 -0.00 -0.38 -0.04 2.71 2.32 1un1A1 ASP 231 HB3 0.05 -0.01 -0.15 -0.04 2.70 2.55 1un1A1 LEU 232 H -0.04 0.14 0.06 -0.55 8.37 7.99 1un1A1 LEU 232 HA -0.07 0.07 0.72 -0.75 4.35 4.33 1un1A1 LEU 232 HB2 -1.17 0.04 0.02 -0.04 1.64 0.49 1un1A1 LEU 232 HB3 -0.42 -0.06 0.02 -0.04 1.64 1.13 1un1A1 LEU 232 HG -0.18 0.00 -0.03 -0.04 1.64 1.39 1un1A1 LEU 232 HD13 -0.41 0.01 -0.12 -0.04 0.93 0.37 1un1A1 LEU 232 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 1un1A1 ASP 233 H -0.03 0.07 0.15 -0.55 8.40 8.05 1un1A1 ASP 233 HA 0.07 0.24 0.67 -0.75 4.63 4.86 1un1A1 ASP 233 HB2 0.06 -0.10 0.21 -0.04 2.71 2.83 1un1A1 ASP 233 HB3 0.02 0.14 0.13 -0.04 2.70 2.95 1un1A1 ALA 234 H 0.11 0.18 0.16 -0.55 8.40 8.30 1un1A1 ALA 234 HA 0.22 0.16 0.25 -0.75 4.34 4.22 1un1A1 ALA 234 HB3 0.10 0.04 0.09 -0.04 1.41 1.59 1un1A1 PHE 235 H 0.22 0.05 -0.12 -0.55 8.34 7.94 1un1A1 PHE 235 HA 0.02 0.14 0.49 -0.75 4.62 4.51 1un1A1 PHE 235 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 1un1A1 PHE 235 HB3 0.00 -0.04 0.09 -0.04 3.06 3.06 1un1A1 PHE 235 HD2 -0.01 -0.01 0.03 -0.04 7.28 7.24 1un1A1 PHE 235 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.32 1un1A1 PHE 235 HZ -0.04 0.02 -0.02 -0.04 7.32 7.25 1un1A1 GLN 236 H 0.03 0.04 -0.16 -0.55 8.47 7.83 1un1A1 GLN 236 HA -0.25 0.10 0.50 -0.75 4.36 3.96 1un1A1 GLN 236 HB2 -0.12 0.04 0.13 -0.04 2.15 2.16 1un1A1 GLN 236 HB3 -0.13 0.07 0.07 -0.04 2.02 1.98 1un1A1 GLN 236 HG2 -0.07 0.12 0.08 -0.04 2.40 2.50 1un1A1 GLN 236 HG3 -0.00 -0.11 0.07 -0.04 2.39 2.30 1un1A1 GLN 236 HE21 0.08 0.03 0.01 -0.04 6.97 7.05 1un1A1 GLN 236 HE22 0.05 0.07 0.02 -0.04 7.69 7.78 1un1A1 TYR 237 H 0.06 0.39 -0.27 -0.55 8.29 7.92 1un1A1 TYR 237 HA 0.03 0.08 0.39 -0.75 4.56 4.30 1un1A1 TYR 237 HB2 0.04 0.02 0.05 -0.04 3.06 3.12 1un1A1 TYR 237 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 1un1A1 TYR 237 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.02 1un1A1 TYR 237 HE2 0.04 0.10 -0.07 -0.04 6.85 6.87 1un1A1 ARG 238 H 0.10 0.32 -0.27 -0.55 8.46 8.05 1un1A1 ARG 238 HA 0.11 0.06 0.54 -0.75 4.34 4.30 1un1A1 ARG 238 HB2 0.11 0.08 0.24 -0.04 1.90 2.29 1un1A1 ARG 238 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.78 1un1A1 ARG 238 HG2 0.08 -0.01 0.06 -0.04 1.67 1.75 1un1A1 ARG 238 HG3 0.09 0.02 0.03 -0.04 1.67 1.78 1un1A1 ARG 238 HD2 0.09 -0.01 0.01 -0.04 3.22 3.26 1un1A1 ARG 238 HD3 0.05 -0.01 0.00 -0.04 3.22 3.23 1un1A1 ARG 239 H -0.13 0.43 -0.07 -0.55 8.46 8.14 1un1A1 ARG 239 HA -0.05 0.01 0.55 -0.75 4.34 4.09 1un1A1 ARG 239 HB2 -0.17 0.16 0.26 -0.04 1.90 2.10 1un1A1 ARG 239 HB3 -0.17 -0.04 0.09 -0.04 1.80 1.64 1un1A1 ARG 239 HG2 -0.38 -0.05 0.06 -0.04 1.67 1.26 1un1A1 ARG 239 HG3 -0.65 0.25 0.12 -0.04 1.67 1.36 1un1A1 ARG 239 HD2 -0.87 -0.07 -0.04 -0.04 3.22 2.19 1un1A1 ARG 239 HD3 -0.29 0.05 0.05 -0.04 3.22 2.99 1un1A1 LEU 240 H 0.02 0.48 -0.10 -0.55 8.37 8.22 1un1A1 LEU 240 HA 0.07 0.18 0.42 -0.75 4.35 4.27 1un1A1 LEU 240 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 1un1A1 LEU 240 HB3 0.16 0.09 0.17 -0.04 1.64 2.01 1un1A1 LEU 240 HG 0.13 0.06 -0.23 -0.04 1.64 1.56 1un1A1 LEU 240 HD13 0.10 -0.04 -0.30 -0.04 0.93 0.65 1un1A1 LEU 240 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.97 1un1A1 SER 241 H 0.14 0.43 -0.21 -0.55 8.46 8.27 1un1A1 SER 241 HA 0.09 0.08 0.42 -0.75 4.49 4.32 1un1A1 SER 241 HB2 0.10 0.04 0.13 -0.04 3.95 4.19 1un1A1 SER 241 HB3 0.14 0.03 0.17 -0.04 3.93 4.23 1un1A1 TRP 242 H 0.29 0.48 -0.24 -0.55 7.97 7.94 1un1A1 TRP 242 HA 0.03 -0.00 0.55 -0.75 4.62 4.44 1un1A1 TRP 242 HB2 -0.02 0.07 0.19 -0.04 3.23 3.43 1un1A1 TRP 242 HB3 -0.07 0.14 0.20 -0.04 3.23 3.46 1un1A1 TRP 242 HD1 -0.07 0.01 -0.06 -0.04 7.22 7.06 1un1A1 TRP 242 HE1 0.16 -0.01 -0.02 -0.04 10.20 10.29 1un1A1 TRP 242 HE3 0.02 0.02 0.02 -0.04 7.59 7.61 1un1A1 TRP 242 HZ2 0.04 -0.01 -0.00 -0.04 7.44 7.43 1un1A1 TRP 242 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.10 1un1A1 TRP 242 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1un1A1 VAL 243 H 0.13 0.58 -0.06 -0.55 8.24 8.33 1un1A1 VAL 243 HA 0.14 -0.06 0.49 -0.75 4.13 3.94 1un1A1 VAL 243 HB 0.09 0.24 0.25 -0.04 2.12 2.65 1un1A1 VAL 243 HG13 0.20 -0.02 -0.03 -0.04 0.97 1.08 1un1A1 VAL 243 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 1un1A1 ARG 244 H 0.05 0.62 -0.07 -0.55 8.46 8.51 1un1A1 ARG 244 HA -0.01 -0.03 0.38 -0.75 4.34 3.92 1un1A1 ARG 244 HB2 0.02 0.09 0.22 -0.04 1.90 2.20 1un1A1 ARG 244 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 1un1A1 ARG 244 HG2 0.05 0.10 0.10 -0.04 1.67 1.88 1un1A1 ARG 244 HG3 0.04 0.04 0.01 -0.04 1.67 1.72 1un1A1 ARG 244 HD2 0.01 -0.07 0.09 -0.04 3.22 3.21 1un1A1 ARG 244 HD3 -0.02 0.10 0.12 -0.04 3.22 3.38 1un1A1 GLN 245 H -0.10 0.40 -0.23 -0.55 8.47 8.00 1un1A1 GLN 245 HA -0.12 0.08 0.44 -0.75 4.36 4.00 1un1A1 GLN 245 HB2 -0.19 0.05 0.19 -0.04 2.15 2.16 1un1A1 GLN 245 HB3 -0.22 -0.08 0.02 -0.04 2.02 1.70 1un1A1 GLN 245 HG2 0.00 0.09 0.03 -0.04 2.40 2.48 1un1A1 GLN 245 HG3 0.02 -0.09 0.01 -0.04 2.39 2.29 1un1A1 GLN 245 HE21 -0.05 -0.03 0.04 -0.04 6.97 6.89 1un1A1 GLN 245 HE22 -0.07 -0.03 0.05 -0.04 7.69 7.61 1un1A1 LYS 246 H -0.42 0.51 0.08 -0.55 8.42 8.03 1un1A1 LYS 246 HA -0.42 0.19 0.94 -0.75 4.32 4.28 1un1A1 LYS 246 HB2 -1.10 0.09 0.11 -0.04 1.87 0.92 1un1A1 LYS 246 HB3 -0.83 -0.06 0.04 -0.04 1.79 0.90 1un1A1 LYS 246 HG2 -1.71 -0.02 -0.07 -0.04 1.46 -0.38 1un1A1 LYS 246 HG3 -1.47 -0.07 0.00 -0.04 1.46 -0.12 1un1A1 LYS 246 HD2 -0.36 -0.02 0.04 -0.04 1.69 1.30 1un1A1 LYS 246 HD3 -0.41 0.18 -0.15 -0.04 1.68 1.26 1un1A1 LYS 246 HE2 -0.30 -0.03 -0.02 -0.04 2.99 2.60 1un1A1 LYS 246 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1un1A1 TYR 247 H -0.05 0.43 0.20 -0.55 8.29 8.32 1un1A1 TYR 247 HA 0.03 0.14 0.86 -0.75 4.56 4.84 1un1A1 TYR 247 HB2 0.09 0.03 0.23 -0.04 3.06 3.37 1un1A1 TYR 247 HB3 0.21 0.14 0.24 -0.04 2.98 3.52 1un1A1 TYR 247 HD2 0.03 0.04 -0.16 -0.04 7.15 7.01 1un1A1 TYR 247 HE2 0.18 0.01 -0.14 -0.04 6.85 6.86 1un1A1 THR 248 H -0.05 0.24 -0.04 -0.55 8.28 7.88 1un1A1 THR 248 HA -0.01 0.07 0.74 -0.75 4.39 4.44 1un1A1 THR 248 HB -0.06 0.22 0.19 -0.04 4.32 4.63 1un1A1 THR 248 HG23 -0.06 -0.04 -0.10 -0.04 1.22 0.98 1un1A1 ILE 249 H -0.09 0.51 0.43 -0.55 8.25 8.55 1un1A1 ILE 249 HA -0.10 0.26 1.04 -0.75 4.18 4.63 1un1A1 ILE 249 HB -0.15 -0.05 0.10 -0.04 1.89 1.75 1un1A1 ILE 249 HG12 -0.20 0.04 -0.16 -0.04 1.49 1.13 1un1A1 ILE 249 HG13 -0.04 -0.03 -0.22 -0.04 1.21 0.87 1un1A1 ILE 249 HG23 -0.55 0.02 -0.15 -0.04 0.93 0.21 1un1A1 ILE 249 HD13 -0.29 -0.01 -0.08 -0.04 0.88 0.45 1un1A1 TYR 250 H 0.02 0.40 0.30 -0.55 8.29 8.46 1un1A1 TYR 250 HA -0.04 0.14 0.49 -0.75 4.56 4.40 1un1A1 TYR 250 HB2 -0.03 0.13 -0.01 -0.04 3.06 3.10 1un1A1 TYR 250 HB3 -0.03 -0.09 0.02 -0.04 2.98 2.84 1un1A1 TYR 250 HD2 -0.01 -0.01 -0.18 -0.04 7.15 6.90 1un1A1 TYR 250 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1un1A1 ASN 251 H -0.90 0.25 0.03 -0.55 8.53 7.37 1un1A1 ASN 251 HA -0.24 0.14 0.91 -0.75 4.76 4.82 1un1A1 ASN 251 HB2 -0.16 0.14 -0.14 -0.04 2.88 2.67 1un1A1 ASN 251 HB3 -0.25 0.00 0.09 -0.04 2.79 2.59 1un1A1 ASN 251 HD21 -0.13 0.04 0.06 -0.04 7.03 6.95 1un1A1 ASN 251 HD22 -0.13 0.12 0.06 -0.04 7.74 7.75 1un1A1 TYR 252 H 0.08 0.51 0.21 -0.55 8.29 8.53 1un1A1 TYR 252 HA -0.21 0.02 0.42 -0.75 4.56 4.04 1un1A1 TYR 252 HB2 -0.00 0.08 0.13 -0.04 3.06 3.22 1un1A1 TYR 252 HB3 0.02 0.16 0.08 -0.04 2.98 3.19 1un1A1 TYR 252 HD2 -0.21 0.08 -0.05 -0.04 7.15 6.94 1un1A1 TYR 252 HE2 -0.13 0.01 -0.02 -0.04 6.85 6.67 1un1A1 CYS 253 H -0.73 0.05 -0.22 -0.55 8.50 7.06 1un1A1 CYS 253 HA -0.88 0.10 0.46 -0.75 4.58 3.50 1un1A1 CYS 253 HB2 -0.40 0.00 -0.00 -0.04 2.97 2.53 1un1A1 CYS 253 HB3 -0.33 0.03 -0.26 -0.04 2.97 2.37 1un1A1 THR 254 H -0.29 0.14 -0.23 -0.55 8.28 7.35 1un1A1 THR 254 HA -0.15 0.18 0.74 -0.75 4.39 4.41 1un1A1 THR 254 HB -0.11 -0.02 0.17 -0.04 4.32 4.32 1un1A1 THR 254 HG23 -0.13 0.00 -0.04 -0.04 1.22 1.01 1un1A1 ASP 255 H -0.21 0.25 -0.48 -0.55 8.40 7.42 1un1A1 ASP 255 HA -0.05 0.04 0.75 -0.75 4.63 4.62 1un1A1 ASP 255 HB2 -0.18 0.07 0.07 -0.04 2.71 2.62 1un1A1 ASP 255 HB3 0.00 0.16 0.26 -0.04 2.70 3.08 1un1A1 ARG 256 H -0.01 0.23 0.13 -0.55 8.46 8.26 1un1A1 ARG 256 HA 0.04 0.38 0.36 -0.75 4.34 4.37 1un1A1 ARG 256 HB2 -0.00 -0.05 0.02 -0.04 1.90 1.83 1un1A1 ARG 256 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 1un1A1 ARG 256 HG2 -0.03 0.06 -0.18 -0.04 1.67 1.48 1un1A1 ARG 256 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 1un1A1 ARG 256 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.16 1un1A1 ARG 256 HD3 0.01 0.20 -0.03 -0.04 3.22 3.36 1un1A1 SER 257 H 0.04 0.02 -0.13 -0.55 8.46 7.84 1un1A1 SER 257 HA 0.02 0.16 0.61 -0.75 4.49 4.53 1un1A1 SER 257 HB2 0.02 0.03 0.06 -0.04 3.95 4.01 1un1A1 SER 257 HB3 0.04 -0.06 0.08 -0.04 3.93 3.95 1un1A1 ARG 258 H 0.09 0.03 -0.19 -0.55 8.46 7.83 1un1A1 ARG 258 HA 0.03 0.16 0.78 -0.75 4.34 4.55 1un1A1 ARG 258 HB2 0.13 -0.08 0.06 -0.04 1.90 1.97 1un1A1 ARG 258 HB3 0.16 0.09 -0.06 -0.04 1.80 1.95 1un1A1 ARG 258 HG2 0.02 0.03 0.08 -0.04 1.67 1.76 1un1A1 ARG 258 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 1un1A1 ARG 258 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1un1A1 ARG 258 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1un1A1 TYR 259 H 0.14 0.13 -0.23 -0.55 8.29 7.78 1un1A1 TYR 259 HA 0.01 0.14 0.72 -0.75 4.56 4.67 1un1A1 TYR 259 HB2 0.01 0.01 0.10 -0.04 3.06 3.14 1un1A1 TYR 259 HB3 -0.03 0.01 0.12 -0.04 2.98 3.04 1un1A1 TYR 259 HD2 0.05 0.04 -0.18 -0.04 7.15 7.02 1un1A1 TYR 259 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 1un1A1 PRO 260 HA 0.02 0.12 0.39 -0.51 4.44 4.46 1un1A1 PRO 260 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 1un1A1 PRO 260 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1un1A1 PRO 260 HG2 -0.03 -0.01 -0.01 -0.04 2.03 1.94 1un1A1 PRO 260 HG3 -0.01 0.10 -0.06 -0.04 2.03 2.02 1un1A1 PRO 260 HD2 -0.09 0.15 -0.02 -0.04 3.68 3.67 1un1A1 PRO 260 HD3 -0.01 0.04 -0.94 -0.04 3.65 2.71 1un1A1 SER 261 H -0.01 0.13 -0.20 -0.55 8.46 7.83 1un1A1 SER 261 HA 0.04 0.07 0.72 -0.75 4.49 4.56 1un1A1 SER 261 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.89 1un1A1 SER 261 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1un1A1 MET 262 H 0.06 0.12 0.06 -0.55 8.47 8.15 1un1A1 MET 262 HA 0.06 0.20 0.28 -0.75 4.52 4.30 1un1A1 MET 262 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 1un1A1 MET 262 HB3 -0.01 -0.10 0.02 -0.04 2.03 1.90 1un1A1 MET 262 HG2 -0.18 0.12 0.09 -0.04 2.63 2.62 1un1A1 MET 262 HG3 -0.11 -0.00 0.01 -0.04 2.56 2.42 1un1A1 MET 262 HE3 -0.02 -0.10 -1.07 -0.04 2.10 0.86 1un1A1 PRO 263 HA 0.18 0.19 0.52 -0.51 4.44 4.82 1un1A1 PRO 263 HB2 -0.21 -0.21 0.14 -0.04 2.28 1.97 1un1A1 PRO 263 HB3 -0.08 0.08 0.12 -0.04 2.02 2.10 1un1A1 PRO 263 HG2 -1.05 -0.07 0.05 -0.04 2.03 0.92 1un1A1 PRO 263 HG3 -2.27 0.14 0.09 -0.04 2.03 -0.06 1un1A1 PRO 263 HD2 -0.41 0.02 0.26 -0.04 3.68 3.51 1un1A1 PRO 263 HD3 -0.53 0.28 0.24 -0.04 3.65 3.61 1un1A1 PRO 264 HA -0.01 0.07 0.29 -0.51 4.44 4.27 1un1A1 PRO 264 HB2 0.01 -0.02 0.00 -0.04 2.28 2.23 1un1A1 PRO 264 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 1un1A1 PRO 264 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 1un1A1 PRO 264 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 1un1A1 PRO 264 HD2 0.12 0.04 0.20 -0.04 3.68 4.01 1un1A1 PRO 264 HD3 0.14 0.31 0.28 -0.04 3.65 4.34 1un1A1 GLU 265 H -0.03 0.08 -0.53 -0.55 8.60 7.57 1un1A1 GLU 265 HA -0.09 0.09 0.46 -0.75 4.29 3.99 1un1A1 GLU 265 HB2 -0.10 0.03 -0.02 -0.04 2.09 1.96 1un1A1 GLU 265 HB3 -0.31 -0.05 0.10 -0.04 1.99 1.70 1un1A1 GLU 265 HG2 -0.50 0.08 0.01 -0.04 2.34 1.89 1un1A1 GLU 265 HG3 -0.09 -0.04 -0.02 -0.04 2.34 2.15 1un1A1 CYS 266 H -0.11 0.62 -0.05 -0.55 8.50 8.42 1un1A1 CYS 266 HA -0.09 -0.02 0.31 -0.75 4.58 4.03 1un1A1 CYS 266 HB2 -0.13 0.19 0.08 -0.04 2.97 3.07 1un1A1 CYS 266 HB3 -0.12 -0.07 -0.12 -0.04 2.97 2.62 1un1A1 LYS 267 H -0.06 0.28 -0.13 -0.55 8.42 7.95 1un1A1 LYS 267 HA -0.06 0.02 0.41 -0.75 4.32 3.94 1un1A1 LYS 267 HB2 -0.04 0.06 0.05 -0.04 1.87 1.89 1un1A1 LYS 267 HB3 -0.05 0.02 0.06 -0.04 1.79 1.79 1un1A1 LYS 267 HG2 -0.05 0.07 0.01 -0.04 1.46 1.46 1un1A1 LYS 267 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 1un1A1 LYS 267 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 1un1A1 LYS 267 HD3 -0.07 -0.05 -0.08 -0.04 1.68 1.44 1un1A1 LYS 267 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1un1A1 LYS 267 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1un1A1 ARG 268 H -0.04 0.23 -0.21 -0.55 8.46 7.89 1un1A1 ARG 268 HA -0.03 0.07 0.46 -0.75 4.34 4.09 1un1A1 ARG 268 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 1un1A1 ARG 268 HB3 -0.01 0.02 0.00 -0.04 1.80 1.77 1un1A1 ARG 268 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1un1A1 ARG 268 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1un1A1 ARG 268 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1un1A1 ARG 268 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 1un1A1 ASP 269 H -0.01 0.35 -0.10 -0.55 8.40 8.09 1un1A1 ASP 269 HA 0.16 0.07 0.50 -0.75 4.63 4.60 1un1A1 ASP 269 HB2 0.03 -0.09 0.05 -0.04 2.71 2.65 1un1A1 ASP 269 HB3 0.12 0.11 0.18 -0.04 2.70 3.07 1un1A1 ARG 270 H -0.02 0.25 -0.40 -0.55 8.46 7.73 1un1A1 ARG 270 HA -0.05 -0.00 0.26 -0.75 4.34 3.79 1un1A1 ARG 270 HB2 0.12 0.10 0.09 -0.04 1.90 2.17 1un1A1 ARG 270 HB3 -0.05 -0.05 0.12 -0.04 1.80 1.78 1un1A1 ARG 270 HG2 -0.22 0.06 -0.45 -0.04 1.67 1.02 1un1A1 ARG 270 HG3 -0.97 -0.06 -0.13 -0.04 1.67 0.47 1un1A1 ARG 270 HD2 -0.20 -0.06 0.01 -0.04 3.22 2.93 1un1A1 ARG 270 HD3 -0.21 0.21 0.02 -0.04 3.22 3.20 1un1A1 ASP 271 H -0.02 0.25 -0.17 -0.55 8.40 7.91 1un1A1 ASP 271 HA -0.01 0.20 0.60 -0.75 4.63 4.67 1un1A1 ASP 271 HB2 -0.09 -0.06 0.05 -0.04 2.71 2.57 1un1A1 ASP 271 HB3 -0.13 -0.07 -0.01 -0.04 2.70 2.45 1un1A1 ILE 272 H -0.07 0.09 -0.26 -0.55 8.25 7.45 1un1A1 ILE 272 HA -0.09 0.16 0.36 -0.75 4.18 3.86 1un1A1 ILE 272 HB -0.06 0.05 -0.03 -0.04 1.89 1.80 1un1A1 ILE 272 HG12 -0.06 0.00 -0.09 -0.04 1.49 1.30 1un1A1 ILE 272 HG13 -0.07 -0.07 -0.34 -0.04 1.21 0.69 1un1A1 ILE 272 HG23 -0.10 -0.00 -0.12 -0.04 0.93 0.66 1un1A1 ILE 272 HD13 -0.05 0.02 -0.07 -0.04 0.88 0.74