============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 52.373 80.388 117.090 -99.200 -91.000 PHE 10 1.000 50.996 98.687 122.858 -99.200 -91.000 TYR 13 0.840 52.739 104.751 124.181 -99.200 -91.000 PHE 35 1.000 36.877 112.880 128.070 -99.200 -91.000 TYR 37 0.840 31.670 107.047 120.766 -99.200 -91.000 TYR 49 0.840 26.687 129.869 117.840 -99.200 -91.000 PHE 58 1.000 28.076 133.546 104.076 -99.200 -91.000 PHE 89 1.000 -0.041 160.993 100.201 -99.200 -91.000 TRP 91 1.040 3.674 151.844 99.468 -99.200 -91.000 TRP6 91 1.020 2.327 149.945 99.095 -99.200 -91.000 PHE 97 1.000 -5.241 157.563 92.714 -99.200 -91.000 HIS 100 0.900 -12.029 163.277 105.429 -99.200 -91.000 HIS 122 0.900 -22.804 147.255 99.863 -99.200 -91.000 TRP 132 1.040 -9.986 158.956 106.844 -99.200 -91.000 TRP6 132 1.020 -8.699 160.460 105.552 -99.200 -91.000 HIS 141 0.900 -7.672 146.197 80.671 -99.200 -91.000 PHE 153 1.000 -20.756 154.424 86.649 -99.200 -91.000 TYR 156 0.840 -10.461 156.919 92.291 -99.200 -91.000 TYR 157 0.840 -12.070 158.308 81.623 -99.200 -91.000 HIS 161 0.900 -6.697 149.480 77.754 -99.200 -91.000 HIS 164 0.900 -16.509 155.202 82.178 -99.200 -91.000 TYR 165 0.840 -11.097 151.137 87.553 -99.200 -91.000 TYR 178 0.840 -10.069 139.918 90.764 -99.200 -91.000 TYR 185 0.840 -5.518 150.626 104.545 -99.200 -91.000 PHE 187 1.000 -7.134 154.497 109.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1kR1 VAL 1 HA 0.04 0.02 0.17 -0.75 4.13 3.61 3h1kR1 VAL 1 HB 0.04 -0.08 0.14 -0.04 2.12 2.19 3h1kR1 VAL 1 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 3h1kR1 VAL 1 HG23 -0.08 -0.15 -0.07 -0.04 0.95 0.61 3h1kR1 HIS 2 H 0.19 0.14 0.11 -0.55 8.41 8.31 3h1kR1 HIS 2 HA 0.01 0.18 0.53 -0.75 4.63 4.59 3h1kR1 HIS 2 HB2 0.01 0.04 0.12 -0.04 3.26 3.39 3h1kR1 HIS 2 HB3 0.00 -0.00 0.10 -0.04 3.20 3.26 3h1kR1 HIS 2 HD2 0.00 -0.04 0.06 -0.04 6.97 6.95 3h1kR1 HIS 2 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 3h1kR1 ASN 3 H -0.33 0.05 -0.26 -0.55 8.53 7.45 3h1kR1 ASN 3 HA -0.38 0.15 0.56 -0.75 4.76 4.33 3h1kR1 ASN 3 HB2 -0.17 0.02 -0.00 -0.04 2.88 2.69 3h1kR1 ASN 3 HB3 -0.15 0.04 0.06 -0.04 2.79 2.69 3h1kR1 ASN 3 HD21 -0.09 -0.01 -0.00 -0.04 7.03 6.89 3h1kR1 ASN 3 HD22 -0.16 0.04 0.03 -0.04 7.74 7.61 3h1kR1 ASP 4 H -0.09 0.21 -0.49 -0.55 8.40 7.48 3h1kR1 ASP 4 HA -0.04 0.09 0.49 -0.75 4.63 4.41 3h1kR1 ASP 4 HB2 -0.02 0.29 0.06 -0.04 2.71 3.00 3h1kR1 ASP 4 HB3 -0.02 -0.05 0.15 -0.04 2.70 2.74 3h1kR1 VAL 5 H -0.04 0.29 -0.64 -0.55 8.24 7.30 3h1kR1 VAL 5 HA 0.00 0.20 1.09 -0.75 4.13 4.67 3h1kR1 VAL 5 HB 0.03 0.05 0.05 -0.04 2.12 2.21 3h1kR1 VAL 5 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3h1kR1 VAL 5 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 3h1kR1 THR 6 H 0.01 0.25 0.14 -0.55 8.28 8.13 3h1kR1 THR 6 HA 0.02 0.15 0.80 -0.75 4.39 4.61 3h1kR1 THR 6 HB 0.01 0.07 -0.11 -0.04 4.32 4.25 3h1kR1 THR 6 HG23 0.00 0.01 -0.12 -0.04 1.22 1.08 3h1kR1 VAL 7 H 0.05 0.12 0.12 -0.55 8.24 7.97 3h1kR1 VAL 7 HA 0.08 0.08 0.50 -0.75 4.13 4.04 3h1kR1 VAL 7 HB 0.10 -0.02 0.19 -0.04 2.12 2.35 3h1kR1 VAL 7 HG13 0.25 0.03 -0.05 -0.04 0.97 1.15 3h1kR1 VAL 7 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 3h1kR1 PRO 8 HA -0.06 0.05 0.32 -0.51 4.44 4.24 3h1kR1 PRO 8 HB2 -0.39 -0.00 -0.04 -0.04 2.28 1.81 3h1kR1 PRO 8 HB3 -0.18 -0.01 0.14 -0.04 2.02 1.93 3h1kR1 PRO 8 HG2 -0.06 0.01 0.09 -0.04 2.03 2.04 3h1kR1 PRO 8 HG3 -0.04 0.08 0.14 -0.04 2.03 2.16 3h1kR1 PRO 8 HD2 0.07 0.03 0.20 -0.04 3.68 3.94 3h1kR1 PRO 8 HD3 0.03 0.34 0.40 -0.04 3.65 4.37 3h1kR1 ASP 9 H -0.14 0.14 0.16 -0.55 8.40 8.01 3h1kR1 ASP 9 HA -0.00 0.18 0.84 -0.75 4.63 4.90 3h1kR1 ASP 9 HB2 -0.05 0.05 0.14 -0.04 2.71 2.82 3h1kR1 ASP 9 HB3 -0.07 -0.02 0.16 -0.04 2.70 2.73 3h1kR1 PHE 10 H 0.20 0.26 0.14 -0.55 8.34 8.38 3h1kR1 PHE 10 HA 0.16 0.21 0.80 -0.75 4.62 5.04 3h1kR1 PHE 10 HB2 0.07 0.06 0.05 -0.04 3.15 3.28 3h1kR1 PHE 10 HB3 0.16 -0.04 0.11 -0.04 3.06 3.25 3h1kR1 PHE 10 HD2 0.13 0.03 -0.06 -0.04 7.28 7.34 3h1kR1 PHE 10 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 3h1kR1 PHE 10 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 3h1kR1 SER 11 H 0.03 0.08 -0.25 -0.55 8.46 7.77 3h1kR1 SER 11 HA 0.03 0.09 0.33 -0.75 4.49 4.19 3h1kR1 SER 11 HB2 -0.05 -0.06 0.07 -0.04 3.95 3.87 3h1kR1 SER 11 HB3 -0.03 0.08 -0.02 -0.04 3.93 3.91 3h1kR1 ALA 12 H -0.17 0.06 -0.22 -0.55 8.40 7.53 3h1kR1 ALA 12 HA -0.16 0.05 0.31 -0.75 4.34 3.79 3h1kR1 ALA 12 HB3 -0.53 -0.00 0.03 -0.04 1.41 0.86 3h1kR1 TYR 13 H -0.06 0.31 -0.28 -0.55 8.29 7.70 3h1kR1 TYR 13 HA 0.04 0.17 0.81 -0.75 4.56 4.83 3h1kR1 TYR 13 HB2 0.17 0.01 0.03 -0.04 3.06 3.23 3h1kR1 TYR 13 HB3 0.07 -0.04 0.09 -0.04 2.98 3.05 3h1kR1 TYR 13 HD2 0.19 0.02 -0.02 -0.04 7.15 7.30 3h1kR1 TYR 13 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 3h1kR1 ARG 14 H 0.11 0.38 -0.06 -0.55 8.46 8.34 3h1kR1 ARG 14 HA 0.07 -0.03 0.44 -0.75 4.34 4.06 3h1kR1 ARG 14 HB2 0.06 0.05 0.03 -0.04 1.90 1.99 3h1kR1 ARG 14 HB3 0.03 0.16 -0.04 -0.04 1.80 1.91 3h1kR1 ARG 14 HG2 0.04 -0.02 0.05 -0.04 1.67 1.71 3h1kR1 ARG 14 HG3 0.13 -0.06 -0.06 -0.04 1.67 1.64 3h1kR1 ARG 14 HD2 0.11 -0.12 -0.22 -0.04 3.22 2.94 3h1kR1 ARG 14 HD3 0.05 0.13 0.06 -0.04 3.22 3.42 3h1kR1 ARG 15 H 0.01 0.05 0.12 -0.55 8.46 8.09 3h1kR1 ARG 15 HA -0.01 0.15 0.53 -0.75 4.34 4.26 3h1kR1 ARG 15 HB2 -0.02 -0.11 0.11 -0.04 1.90 1.84 3h1kR1 ARG 15 HB3 -0.03 -0.08 0.08 -0.04 1.80 1.73 3h1kR1 ARG 15 HG2 -0.02 0.10 0.05 -0.04 1.67 1.76 3h1kR1 ARG 15 HG3 -0.01 0.04 0.09 -0.04 1.67 1.75 3h1kR1 ARG 15 HD2 -0.03 -0.04 0.06 -0.04 3.22 3.17 3h1kR1 ARG 15 HD3 -0.05 -0.04 0.07 -0.04 3.22 3.16 3h1kR1 GLU 16 H -0.03 0.15 0.11 -0.55 8.60 8.29 3h1kR1 GLU 16 HA -0.02 0.13 0.25 -0.75 4.29 3.90 3h1kR1 GLU 16 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 3h1kR1 GLU 16 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.89 3h1kR1 GLU 16 HG2 -0.02 0.00 -0.10 -0.04 2.34 2.18 3h1kR1 GLU 16 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 3h1kR1 ASP 17 H -0.02 -0.03 -0.37 -0.55 8.40 7.43 3h1kR1 ASP 17 HA -0.01 0.15 0.57 -0.75 4.63 4.58 3h1kR1 ASP 17 HB2 -0.02 -0.09 0.12 -0.04 2.71 2.68 3h1kR1 ASP 17 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 3h1kR1 VAL 18 H -0.01 0.05 -0.04 -0.55 8.24 7.69 3h1kR1 VAL 18 HA -0.00 0.08 0.48 -0.75 4.13 3.93 3h1kR1 VAL 18 HB -0.00 0.03 0.15 -0.04 2.12 2.26 3h1kR1 VAL 18 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.96 3h1kR1 VAL 18 HG23 -0.01 0.00 0.13 -0.04 0.95 1.03 3h1kR1 MET 19 H 0.00 0.69 -0.13 -0.55 8.47 8.48 3h1kR1 MET 19 HA 0.02 0.13 0.77 -0.75 4.52 4.68 3h1kR1 MET 19 HB2 0.00 0.18 -0.35 -0.04 2.15 1.95 3h1kR1 MET 19 HB3 -0.00 0.14 -0.06 -0.04 2.03 2.07 3h1kR1 MET 19 HG2 -0.00 -0.01 -0.08 -0.04 2.63 2.50 3h1kR1 MET 19 HG3 0.00 -0.10 -0.06 -0.04 2.56 2.37 3h1kR1 MET 19 HE3 -0.01 0.05 -0.15 -0.04 2.10 1.95 3h1kR1 ASP 20 H 0.00 0.19 0.20 -0.55 8.40 8.25 3h1kR1 ASP 20 HA 0.00 0.18 0.85 -0.75 4.63 4.91 3h1kR1 ASP 20 HB2 -0.00 0.09 0.10 -0.04 2.71 2.86 3h1kR1 ASP 20 HB3 0.00 -0.02 0.25 -0.04 2.70 2.89 3h1kR1 ALA 21 H 0.01 0.28 0.10 -0.55 8.40 8.24 3h1kR1 ALA 21 HA 0.01 0.07 0.25 -0.75 4.34 3.91 3h1kR1 ALA 21 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3h1kR1 THR 22 H 0.00 0.61 -0.47 -0.55 8.28 7.88 3h1kR1 THR 22 HA 0.00 0.16 0.69 -0.75 4.39 4.49 3h1kR1 THR 22 HB 0.00 -0.00 0.13 -0.04 4.32 4.40 3h1kR1 THR 22 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.86 3h1kR1 THR 23 H 0.00 0.52 0.32 -0.55 8.28 8.57 3h1kR1 THR 23 HA 0.00 0.16 0.97 -0.75 4.39 4.77 3h1kR1 THR 23 HB 0.00 0.01 0.12 -0.04 4.32 4.40 3h1kR1 THR 23 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.19 3h1kR1 SER 24 H 0.00 0.18 0.11 -0.55 8.46 8.21 3h1kR1 SER 24 HA 0.00 0.08 0.42 -0.75 4.49 4.24 3h1kR1 SER 24 HB2 0.00 0.11 0.12 -0.04 3.95 4.14 3h1kR1 SER 24 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 3h1kR1 SER 25 H 0.00 0.24 0.25 -0.55 8.46 8.41 3h1kR1 SER 25 HA -0.00 0.07 0.39 -0.75 4.49 4.20 3h1kR1 SER 25 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 3h1kR1 SER 25 HB3 -0.00 0.11 0.15 -0.04 3.93 4.15 3h1kR1 GLN 26 H 0.00 0.09 -0.29 -0.55 8.47 7.73 3h1kR1 GLN 26 HA 0.01 0.05 0.28 -0.75 4.36 3.94 3h1kR1 GLN 26 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 3h1kR1 GLN 26 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 3h1kR1 GLN 26 HG2 0.00 -0.07 0.04 -0.04 2.40 2.34 3h1kR1 GLN 26 HG3 0.00 0.07 0.03 -0.04 2.39 2.45 3h1kR1 GLN 26 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 3h1kR1 GLN 26 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.55 3h1kR1 THR 27 H 0.00 0.32 -0.61 -0.55 8.28 7.44 3h1kR1 THR 27 HA 0.01 0.18 0.77 -0.75 4.39 4.59 3h1kR1 THR 27 HB 0.00 0.02 0.03 -0.04 4.32 4.34 3h1kR1 THR 27 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.15 3h1kR1 SER 28 H 0.00 0.22 0.08 -0.55 8.46 8.22 3h1kR1 SER 28 HA 0.00 0.09 0.49 -0.75 4.49 4.32 3h1kR1 SER 28 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.97 3h1kR1 SER 28 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 3h1kR1 SER 29 H 0.01 0.20 -0.49 -0.55 8.46 7.63 3h1kR1 SER 29 HA 0.00 0.03 0.33 -0.75 4.49 4.09 3h1kR1 SER 29 HB2 0.01 0.01 -0.04 -0.04 3.95 3.90 3h1kR1 SER 29 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 3h1kR1 GLU 30 H 0.02 0.25 -0.11 -0.55 8.60 8.21 3h1kR1 GLU 30 HA 0.05 0.01 0.31 -0.75 4.29 3.90 3h1kR1 GLU 30 HB2 0.03 0.05 0.02 -0.04 2.09 2.14 3h1kR1 GLU 30 HB3 0.04 0.02 0.06 -0.04 1.99 2.06 3h1kR1 GLU 30 HG2 0.03 -0.06 0.08 -0.04 2.34 2.35 3h1kR1 GLU 30 HG3 0.02 0.11 0.08 -0.04 2.34 2.51 3h1kR1 ASP 31 H 0.02 0.13 -0.53 -0.55 8.40 7.48 3h1kR1 ASP 31 HA 0.05 0.05 0.42 -0.75 4.63 4.39 3h1kR1 ASP 31 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3h1kR1 ASP 31 HB3 0.00 -0.00 0.03 -0.04 2.70 2.69 3h1kR1 ARG 32 H 0.01 0.55 0.15 -0.55 8.46 8.62 3h1kR1 ARG 32 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 3h1kR1 ARG 32 HB2 -0.01 0.12 0.18 -0.04 1.90 2.15 3h1kR1 ARG 32 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 3h1kR1 ARG 32 HG2 -0.03 -0.09 0.11 -0.04 1.67 1.62 3h1kR1 ARG 32 HG3 -0.01 0.25 0.16 -0.04 1.67 2.03 3h1kR1 ARG 32 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 3h1kR1 ARG 32 HD3 -0.02 -0.17 0.03 -0.04 3.22 3.02 3h1kR1 LYS 33 H 0.01 0.47 -0.33 -0.55 8.42 8.01 3h1kR1 LYS 33 HA -0.18 0.02 0.60 -0.75 4.32 4.02 3h1kR1 LYS 33 HB2 0.06 0.06 0.07 -0.04 1.87 2.03 3h1kR1 LYS 33 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.74 3h1kR1 LYS 33 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.25 3h1kR1 LYS 33 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.39 3h1kR1 LYS 33 HD2 0.21 0.01 -0.04 -0.04 1.69 1.83 3h1kR1 LYS 33 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 3h1kR1 LYS 33 HE2 0.06 0.01 -0.18 -0.04 2.99 2.83 3h1kR1 LYS 33 HE3 0.09 0.01 -0.06 -0.04 2.99 2.99 3h1kR1 GLY 34 H 0.08 0.67 0.15 -0.55 8.43 8.78 3h1kR1 GLY 34 HA2 0.15 -0.04 0.36 -0.51 4.01 3.96 3h1kR1 GLY 34 HA3 0.10 0.08 0.39 -0.51 4.01 4.07 3h1kR1 PHE 35 H 0.18 0.38 -0.71 -0.55 8.34 7.64 3h1kR1 PHE 35 HA 0.01 0.06 0.48 -0.75 4.62 4.42 3h1kR1 PHE 35 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 3h1kR1 PHE 35 HB3 -0.03 0.09 0.20 -0.04 3.06 3.28 3h1kR1 PHE 35 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 3h1kR1 PHE 35 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.34 3h1kR1 PHE 35 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 3h1kR1 SER 36 H 0.17 0.37 0.18 -0.55 8.46 8.63 3h1kR1 SER 36 HA -0.17 -0.01 0.46 -0.75 4.49 4.02 3h1kR1 SER 36 HB2 -0.24 0.04 0.17 -0.04 3.95 3.88 3h1kR1 SER 36 HB3 -0.09 -0.03 0.10 -0.04 3.93 3.88 3h1kR1 TYR 37 H -0.06 0.82 -0.17 -0.55 8.29 8.33 3h1kR1 TYR 37 HA -0.04 -0.02 0.41 -0.75 4.56 4.16 3h1kR1 TYR 37 HB2 -0.01 0.15 -0.11 -0.04 3.06 3.06 3h1kR1 TYR 37 HB3 -0.02 -0.03 -0.01 -0.04 2.98 2.89 3h1kR1 TYR 37 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.99 3h1kR1 TYR 37 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3h1kR1 LEU 38 H -0.06 0.59 -0.54 -0.55 8.37 7.81 3h1kR1 LEU 38 HA -0.02 0.01 0.62 -0.75 4.35 4.20 3h1kR1 LEU 38 HB2 -0.05 0.28 0.28 -0.04 1.64 2.12 3h1kR1 LEU 38 HB3 -0.24 0.04 0.24 -0.04 1.64 1.64 3h1kR1 LEU 38 HG -0.04 -0.06 0.09 -0.04 1.64 1.59 3h1kR1 LEU 38 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3h1kR1 LEU 38 HD23 -0.10 -0.03 -0.17 -0.04 0.89 0.55 3h1kR1 VAL 39 H -0.34 0.48 0.13 -0.55 8.24 7.95 3h1kR1 VAL 39 HA -0.19 -0.01 0.38 -0.75 4.13 3.57 3h1kR1 VAL 39 HB -0.18 0.17 0.29 -0.04 2.12 2.36 3h1kR1 VAL 39 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 3h1kR1 VAL 39 HG23 -0.49 0.01 0.05 -0.04 0.95 0.48 3h1kR1 THR 40 H -0.04 0.68 -0.10 -0.55 8.28 8.27 3h1kR1 THR 40 HA -0.01 -0.01 0.35 -0.75 4.39 3.97 3h1kR1 THR 40 HB 0.10 0.05 0.14 -0.04 4.32 4.57 3h1kR1 THR 40 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 3h1kR1 ALA 41 H 0.02 0.57 -0.05 -0.55 8.40 8.39 3h1kR1 ALA 41 HA -0.01 -0.06 0.39 -0.75 4.34 3.91 3h1kR1 ALA 41 HB3 -0.02 0.02 0.20 -0.04 1.41 1.57 3h1kR1 THR 42 H -0.04 0.95 -0.25 -0.55 8.28 8.39 3h1kR1 THR 42 HA -0.03 -0.07 0.45 -0.75 4.39 3.99 3h1kR1 THR 42 HB -0.06 0.26 0.24 -0.04 4.32 4.72 3h1kR1 THR 42 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 3h1kR1 ALA 43 H -0.03 0.82 0.20 -0.55 8.40 8.84 3h1kR1 ALA 43 HA -0.01 -0.07 0.40 -0.75 4.34 3.90 3h1kR1 ALA 43 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 3h1kR1 CYS 44 H -0.01 0.56 -0.48 -0.55 8.50 8.02 3h1kR1 CYS 44 HA -0.00 -0.02 0.56 -0.75 4.58 4.36 3h1kR1 CYS 44 HB2 -0.01 0.32 0.23 -0.04 2.97 3.48 3h1kR1 CYS 44 HB3 -0.01 -0.08 0.04 -0.04 2.97 2.88 3h1kR1 VAL 45 H -0.01 0.52 0.19 -0.55 8.24 8.39 3h1kR1 VAL 45 HA 0.02 -0.04 0.46 -0.75 4.13 3.82 3h1kR1 VAL 45 HB -0.01 0.14 0.22 -0.04 2.12 2.43 3h1kR1 VAL 45 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.85 3h1kR1 VAL 45 HG23 -0.00 0.02 0.10 -0.04 0.95 1.02 3h1kR1 ALA 46 H 0.00 0.61 -0.23 -0.55 8.40 8.23 3h1kR1 ALA 46 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 3h1kR1 ALA 46 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 3h1kR1 THR 47 H 0.02 0.56 -0.08 -0.55 8.28 8.22 3h1kR1 THR 47 HA 0.02 -0.03 0.46 -0.75 4.39 4.09 3h1kR1 THR 47 HB 0.01 0.10 0.31 -0.04 4.32 4.70 3h1kR1 THR 47 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 3h1kR1 ALA 48 H 0.02 0.81 0.10 -0.55 8.40 8.78 3h1kR1 ALA 48 HA -0.01 -0.07 0.34 -0.75 4.34 3.85 3h1kR1 ALA 48 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 3h1kR1 TYR 49 H 0.14 0.61 -0.19 -0.55 8.29 8.30 3h1kR1 TYR 49 HA -0.02 -0.05 0.38 -0.75 4.56 4.12 3h1kR1 TYR 49 HB2 -0.02 0.04 0.16 -0.04 3.06 3.20 3h1kR1 TYR 49 HB3 -0.02 0.14 0.23 -0.04 2.98 3.29 3h1kR1 TYR 49 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.12 3h1kR1 TYR 49 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 3h1kR1 ALA 50 H 0.21 0.38 0.06 -0.55 8.40 8.50 3h1kR1 ALA 50 HA -0.17 -0.07 0.40 -0.75 4.34 3.74 3h1kR1 ALA 50 HB3 0.03 0.02 0.17 -0.04 1.41 1.58 3h1kR1 ALA 51 H -0.05 0.69 -0.13 -0.55 8.40 8.37 3h1kR1 ALA 51 HA -0.11 -0.06 0.36 -0.75 4.34 3.78 3h1kR1 ALA 51 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 3h1kR1 LYS 52 H -0.09 0.82 0.13 -0.55 8.42 8.71 3h1kR1 LYS 52 HA -0.09 -0.07 0.41 -0.75 4.32 3.81 3h1kR1 LYS 52 HB2 -0.07 -0.05 0.14 -0.04 1.87 1.86 3h1kR1 LYS 52 HB3 -0.14 0.19 0.22 -0.04 1.79 2.01 3h1kR1 LYS 52 HG2 -0.07 -0.06 0.05 -0.04 1.46 1.34 3h1kR1 LYS 52 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 3h1kR1 LYS 52 HD2 -0.17 0.03 -0.14 -0.04 1.69 1.38 3h1kR1 LYS 52 HD3 -0.12 -0.04 -0.71 -0.04 1.68 0.76 3h1kR1 LYS 52 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 3h1kR1 LYS 52 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3h1kR1 ASN 53 H -0.30 0.68 -0.13 -0.55 8.53 8.24 3h1kR1 ASN 53 HA -0.19 -0.05 0.44 -0.75 4.76 4.21 3h1kR1 ASN 53 HB2 -0.32 0.14 0.24 -0.04 2.88 2.91 3h1kR1 ASN 53 HB3 -0.22 -0.08 0.05 -0.04 2.79 2.50 3h1kR1 ASN 53 HD21 -2.86 -0.09 -0.12 -0.04 7.03 3.92 3h1kR1 ASN 53 HD22 -1.13 -0.01 -0.37 -0.04 7.74 6.19 3h1kR1 VAL 54 H -0.22 0.75 0.19 -0.55 8.24 8.41 3h1kR1 VAL 54 HA -0.34 -0.06 0.36 -0.75 4.13 3.34 3h1kR1 VAL 54 HB -0.27 0.12 0.15 -0.04 2.12 2.08 3h1kR1 VAL 54 HG13 -0.79 -0.02 -0.11 -0.04 0.97 0.00 3h1kR1 VAL 54 HG23 -0.18 0.00 0.07 -0.04 0.95 0.80 3h1kR1 VAL 55 H -0.22 0.66 -0.32 -0.55 8.24 7.81 3h1kR1 VAL 55 HA -0.20 -0.01 0.55 -0.75 4.13 3.71 3h1kR1 VAL 55 HB -0.11 0.17 0.16 -0.04 2.12 2.30 3h1kR1 VAL 55 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 3h1kR1 VAL 55 HG23 -0.10 -0.01 -0.00 -0.04 0.95 0.80 3h1kR1 THR 56 H -0.11 0.77 0.20 -0.55 8.28 8.58 3h1kR1 THR 56 HA -0.03 -0.04 0.45 -0.75 4.39 4.02 3h1kR1 THR 56 HB -0.07 0.05 0.20 -0.04 4.32 4.46 3h1kR1 THR 56 HG23 -0.03 -0.03 -0.02 -0.04 1.22 1.10 3h1kR1 GLN 57 H -0.09 0.75 -0.07 -0.55 8.47 8.51 3h1kR1 GLN 57 HA 0.04 -0.02 0.34 -0.75 4.36 3.96 3h1kR1 GLN 57 HB2 -0.13 0.19 0.13 -0.04 2.15 2.30 3h1kR1 GLN 57 HB3 0.14 -0.05 -0.02 -0.04 2.02 2.05 3h1kR1 GLN 57 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.30 3h1kR1 GLN 57 HG3 -0.08 0.13 -0.07 -0.04 2.39 2.33 3h1kR1 GLN 57 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 3h1kR1 GLN 57 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 3h1kR1 PHE 58 H 0.04 0.48 -0.14 -0.55 8.34 8.16 3h1kR1 PHE 58 HA -0.02 0.05 0.57 -0.75 4.62 4.47 3h1kR1 PHE 58 HB2 -0.02 0.07 0.20 -0.04 3.15 3.37 3h1kR1 PHE 58 HB3 -0.02 -0.06 0.07 -0.04 3.06 3.01 3h1kR1 PHE 58 HD2 -0.02 -0.07 -0.14 -0.04 7.28 7.01 3h1kR1 PHE 58 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.27 3h1kR1 PHE 58 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 3h1kR1 ILE 59 H 0.09 0.70 -0.01 -0.55 8.25 8.48 3h1kR1 ILE 59 HA 0.05 0.01 0.46 -0.75 4.18 3.94 3h1kR1 ILE 59 HB 0.02 0.08 0.19 -0.04 1.89 2.13 3h1kR1 ILE 59 HG12 0.02 0.29 0.07 -0.04 1.49 1.83 3h1kR1 ILE 59 HG13 0.01 -0.07 0.01 -0.04 1.21 1.12 3h1kR1 ILE 59 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 3h1kR1 ILE 59 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 3h1kR1 SER 60 H 0.04 0.76 0.01 -0.55 8.46 8.72 3h1kR1 SER 60 HA 0.01 -0.02 0.47 -0.75 4.49 4.20 3h1kR1 SER 60 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 3h1kR1 SER 60 HB3 0.01 -0.07 0.09 -0.04 3.93 3.91 3h1kR1 SER 61 H 0.06 0.21 -0.89 -0.55 8.46 7.28 3h1kR1 SER 61 HA 0.01 -0.03 0.35 -0.75 4.49 4.06 3h1kR1 SER 61 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.94 3h1kR1 SER 61 HB3 0.03 0.62 0.32 -0.04 3.93 4.86 3h1kR1 LEU 62 H 0.01 0.31 -0.17 -0.55 8.37 7.98 3h1kR1 LEU 62 HA -0.02 0.07 0.61 -0.75 4.35 4.26 3h1kR1 LEU 62 HB2 0.00 0.08 0.11 -0.04 1.64 1.78 3h1kR1 LEU 62 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 3h1kR1 LEU 62 HG -0.01 0.07 0.05 -0.04 1.64 1.71 3h1kR1 LEU 62 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3h1kR1 LEU 62 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 3h1kR1 SER 63 H -0.00 0.17 -0.32 -0.55 8.46 7.76 3h1kR1 SER 63 HA -0.01 -0.01 0.42 -0.75 4.49 4.13 3h1kR1 SER 63 HB2 -0.01 -0.14 0.16 -0.04 3.95 3.92 3h1kR1 SER 63 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 3h1kR1 ALA 64 H -0.01 0.02 0.11 -0.55 8.40 7.97 3h1kR1 ALA 64 HA -0.02 0.02 0.37 -0.75 4.34 3.96 3h1kR1 ALA 64 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 3h1kR1 SER 65 H -0.02 0.01 0.17 -0.55 8.46 8.08 3h1kR1 SER 65 HA -0.01 0.31 0.70 -0.75 4.49 4.74 3h1kR1 SER 65 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.96 3h1kR1 SER 65 HB3 -0.02 0.23 0.11 -0.04 3.93 4.21 3h1kR1 ALA 66 H -0.01 0.21 0.15 -0.55 8.40 8.21 3h1kR1 ALA 66 HA -0.00 0.11 0.31 -0.75 4.34 4.01 3h1kR1 ALA 66 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3h1kR1 ASP 67 H -0.01 0.06 -0.22 -0.55 8.40 7.69 3h1kR1 ASP 67 HA -0.01 0.12 0.51 -0.75 4.63 4.49 3h1kR1 ASP 67 HB2 -0.01 0.06 0.01 -0.04 2.71 2.72 3h1kR1 ASP 67 HB3 -0.01 0.03 0.09 -0.04 2.70 2.76 3h1kR1 VAL 68 H -0.02 0.08 0.00 -0.55 8.24 7.75 3h1kR1 VAL 68 HA -0.04 0.05 0.33 -0.75 4.13 3.72 3h1kR1 VAL 68 HB -0.03 0.02 0.02 -0.04 2.12 2.09 3h1kR1 VAL 68 HG13 -0.06 0.02 0.02 -0.04 0.97 0.91 3h1kR1 VAL 68 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 3h1kR1 LEU 69 H -0.02 0.42 -0.64 -0.55 8.37 7.58 3h1kR1 LEU 69 HA -0.01 0.06 0.44 -0.75 4.35 4.09 3h1kR1 LEU 69 HB2 -0.01 0.11 -0.14 -0.04 1.64 1.57 3h1kR1 LEU 69 HB3 -0.00 -0.02 -0.12 -0.04 1.64 1.46 3h1kR1 LEU 69 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 3h1kR1 LEU 69 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 3h1kR1 LEU 69 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.84 3h1kR1 ALA 70 H -0.01 0.41 -0.10 -0.55 8.40 8.16 3h1kR1 ALA 70 HA 0.01 0.04 0.57 -0.75 4.34 4.20 3h1kR1 ALA 70 HB3 0.00 0.00 0.19 -0.04 1.41 1.57 3h1kR1 LEU 71 H -0.01 0.36 -0.01 -0.55 8.37 8.17 3h1kR1 LEU 71 HA 0.02 0.09 0.35 -0.75 4.35 4.05 3h1kR1 LEU 71 HB2 -0.04 0.04 0.01 -0.04 1.64 1.60 3h1kR1 LEU 71 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 3h1kR1 LEU 71 HG -0.02 0.05 -0.02 -0.04 1.64 1.61 3h1kR1 LEU 71 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 3h1kR1 LEU 71 HD23 0.00 -0.05 0.00 -0.04 0.89 0.80 3h1kR1 SER 72 H 0.01 0.07 -1.59 -0.55 8.46 6.40 3h1kR1 SER 72 HA -0.05 -0.04 0.37 -0.75 4.49 4.02 3h1kR1 SER 72 HB2 -0.00 -0.12 0.17 -0.04 3.95 3.96 3h1kR1 SER 72 HB3 0.03 0.39 0.20 -0.04 3.93 4.50 3h1kR1 LYS 73 H 0.09 0.23 0.02 -0.55 8.42 8.20 3h1kR1 LYS 73 HA 0.43 0.27 1.04 -0.75 4.32 5.31 3h1kR1 LYS 73 HB2 0.05 -0.09 -0.08 -0.04 1.87 1.71 3h1kR1 LYS 73 HB3 0.12 0.00 -0.01 -0.04 1.79 1.86 3h1kR1 LYS 73 HG2 0.06 0.01 0.08 -0.04 1.46 1.57 3h1kR1 LYS 73 HG3 0.04 -0.02 -0.06 -0.04 1.46 1.37 3h1kR1 LYS 73 HD2 0.01 -0.08 -0.12 -0.04 1.69 1.46 3h1kR1 LYS 73 HD3 0.03 0.13 -0.06 -0.04 1.68 1.74 3h1kR1 LYS 73 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 3h1kR1 LYS 73 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3h1kR1 ILE 74 H -0.01 0.50 0.28 -0.55 8.25 8.47 3h1kR1 ILE 74 HA 0.01 0.08 0.72 -0.75 4.18 4.24 3h1kR1 ILE 74 HB 0.16 0.11 -0.13 -0.04 1.89 1.99 3h1kR1 ILE 74 HG12 -0.16 0.07 -0.16 -0.04 1.49 1.20 3h1kR1 ILE 74 HG13 -0.00 -0.04 0.15 -0.04 1.21 1.28 3h1kR1 ILE 74 HG23 -0.23 -0.00 -0.03 -0.04 0.93 0.62 3h1kR1 ILE 74 HD13 0.06 -0.01 0.02 -0.04 0.88 0.90 3h1kR1 GLU 75 H -0.08 0.16 0.19 -0.55 8.60 8.33 3h1kR1 GLU 75 HA -0.19 0.26 1.16 -0.75 4.29 4.76 3h1kR1 GLU 75 HB2 -0.10 0.01 0.03 -0.04 2.09 1.98 3h1kR1 GLU 75 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.81 3h1kR1 GLU 75 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.32 3h1kR1 GLU 75 HG3 -0.06 -0.01 -0.08 -0.04 2.34 2.16 3h1kR1 ILE 76 H -0.23 0.59 0.34 -0.55 8.25 8.40 3h1kR1 ILE 76 HA -0.21 0.15 0.96 -0.75 4.18 4.32 3h1kR1 ILE 76 HB -0.35 -0.03 -0.01 -0.04 1.89 1.46 3h1kR1 ILE 76 HG12 -1.30 0.06 -0.20 -0.04 1.49 0.01 3h1kR1 ILE 76 HG13 -0.58 -0.06 -0.49 -0.04 1.21 0.04 3h1kR1 ILE 76 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.58 3h1kR1 ILE 76 HD13 -0.83 0.01 -0.16 -0.04 0.88 -0.14 3h1kR1 LYS 77 H 0.01 0.17 0.15 -0.55 8.42 8.19 3h1kR1 LYS 77 HA -0.04 0.39 0.82 -0.75 4.32 4.74 3h1kR1 LYS 77 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 3h1kR1 LYS 77 HB3 0.07 -0.07 0.24 -0.04 1.79 1.99 3h1kR1 LYS 77 HG2 0.05 -0.25 0.00 -0.04 1.46 1.22 3h1kR1 LYS 77 HG3 0.02 0.13 0.10 -0.04 1.46 1.67 3h1kR1 LYS 77 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 3h1kR1 LYS 77 HD3 0.06 -0.03 0.03 -0.04 1.68 1.69 3h1kR1 LYS 77 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 3h1kR1 LYS 77 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3h1kR1 LEU 78 H -0.09 0.51 -0.00 -0.55 8.37 8.23 3h1kR1 LEU 78 HA -0.09 0.14 0.30 -0.75 4.35 3.96 3h1kR1 LEU 78 HB2 -0.09 -0.07 0.00 -0.04 1.64 1.44 3h1kR1 LEU 78 HB3 -0.30 0.07 0.06 -0.04 1.64 1.43 3h1kR1 LEU 78 HG -0.29 -0.06 -0.46 -0.04 1.64 0.79 3h1kR1 LEU 78 HD13 -0.60 0.00 -0.19 -0.04 0.93 0.10 3h1kR1 LEU 78 HD23 -1.16 0.01 -0.28 -0.04 0.89 -0.59 3h1kR1 SER 79 H 0.11 -0.02 -0.94 -0.55 8.46 7.06 3h1kR1 SER 79 HA 0.18 0.24 0.81 -0.75 4.49 4.96 3h1kR1 SER 79 HB2 0.08 -0.04 0.01 -0.04 3.95 3.97 3h1kR1 SER 79 HB3 0.09 0.01 0.01 -0.04 3.93 4.00 3h1kR1 ASP 80 H 0.14 0.14 0.03 -0.55 8.40 8.16 3h1kR1 ASP 80 HA 0.11 0.07 0.43 -0.75 4.63 4.48 3h1kR1 ASP 80 HB2 0.11 -0.08 0.15 -0.04 2.71 2.84 3h1kR1 ASP 80 HB3 0.17 0.09 0.13 -0.04 2.70 3.05 3h1kR1 ILE 81 H 0.26 0.12 -1.42 -0.55 8.25 6.66 3h1kR1 ILE 81 HA 0.20 0.16 0.75 -0.75 4.18 4.54 3h1kR1 ILE 81 HB 0.81 -0.05 -0.07 -0.04 1.89 2.54 3h1kR1 ILE 81 HG12 0.30 0.09 -0.11 -0.04 1.49 1.72 3h1kR1 ILE 81 HG13 0.32 -0.12 -0.61 -0.04 1.21 0.76 3h1kR1 ILE 81 HG23 0.38 0.04 -0.05 -0.04 0.93 1.25 3h1kR1 ILE 81 HD13 0.43 0.03 -0.13 -0.04 0.88 1.17 3h1kR1 PRO 82 HA 0.03 0.14 0.64 -0.51 4.44 4.74 3h1kR1 PRO 82 HB2 -0.05 -0.02 0.10 -0.04 2.28 2.27 3h1kR1 PRO 82 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3h1kR1 PRO 82 HG2 -0.01 -0.04 -0.12 -0.04 2.03 1.82 3h1kR1 PRO 82 HG3 0.01 0.02 -0.03 -0.04 2.03 2.00 3h1kR1 PRO 82 HD2 0.08 0.13 0.09 -0.04 3.68 3.94 3h1kR1 PRO 82 HD3 0.08 0.14 -0.10 -0.04 3.65 3.73 3h1kR1 GLU 83 H -0.23 0.09 0.17 -0.55 8.60 8.09 3h1kR1 GLU 83 HA -0.48 0.65 0.84 -0.75 4.29 4.55 3h1kR1 GLU 83 HB2 -0.26 -0.04 0.22 -0.04 2.09 1.98 3h1kR1 GLU 83 HB3 -0.28 -0.17 0.06 -0.04 1.99 1.56 3h1kR1 GLU 83 HG2 -1.05 0.17 -0.16 -0.04 2.34 1.26 3h1kR1 GLU 83 HG3 -1.01 0.02 -0.02 -0.04 2.34 1.29 3h1kR1 GLY 84 H -0.15 0.45 0.27 -0.55 8.43 8.45 3h1kR1 GLY 84 HA2 -0.09 -0.09 0.41 -0.51 4.01 3.74 3h1kR1 GLY 84 HA3 -0.08 0.18 0.88 -0.51 4.01 4.48 3h1kR1 LYS 85 H -0.07 0.28 -0.26 -0.55 8.42 7.82 3h1kR1 LYS 85 HA -0.04 0.16 0.91 -0.75 4.32 4.59 3h1kR1 LYS 85 HB2 -0.01 0.00 -0.07 -0.04 1.87 1.75 3h1kR1 LYS 85 HB3 -0.01 0.06 -0.03 -0.04 1.79 1.77 3h1kR1 LYS 85 HG2 -0.04 -0.05 -0.34 -0.04 1.46 0.99 3h1kR1 LYS 85 HG3 -0.02 -0.01 -0.09 -0.04 1.46 1.31 3h1kR1 LYS 85 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 3h1kR1 LYS 85 HD3 -0.04 0.18 0.03 -0.04 1.68 1.81 3h1kR1 LYS 85 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 3h1kR1 LYS 85 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.82 3h1kR1 ASN 86 H -0.03 0.19 0.14 -0.55 8.53 8.28 3h1kR1 ASN 86 HA 0.07 0.20 0.95 -0.75 4.76 5.22 3h1kR1 ASN 86 HB2 -0.08 -0.02 -0.13 -0.04 2.88 2.62 3h1kR1 ASN 86 HB3 -0.09 -0.01 -0.01 -0.04 2.79 2.64 3h1kR1 ASN 86 HD21 -0.10 -0.02 -0.23 -0.04 7.03 6.64 3h1kR1 ASN 86 HD22 -0.18 -0.04 -0.20 -0.04 7.74 7.28 3h1kR1 VAL 87 H 0.15 0.37 0.18 -0.55 8.24 8.39 3h1kR1 VAL 87 HA 0.01 0.13 0.90 -0.75 4.13 4.41 3h1kR1 VAL 87 HB 0.05 0.03 0.09 -0.04 2.12 2.25 3h1kR1 VAL 87 HG13 -0.27 0.01 -0.04 -0.04 0.97 0.63 3h1kR1 VAL 87 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 3h1kR1 ALA 88 H -0.01 0.17 0.16 -0.55 8.40 8.18 3h1kR1 ALA 88 HA 0.25 0.26 1.05 -0.75 4.34 5.16 3h1kR1 ALA 88 HB3 0.24 -0.01 -0.00 -0.04 1.41 1.59 3h1kR1 PHE 89 H 0.33 0.44 0.25 -0.55 8.34 8.81 3h1kR1 PHE 89 HA 0.03 0.22 0.90 -0.75 4.62 5.01 3h1kR1 PHE 89 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 3h1kR1 PHE 89 HB3 0.02 -0.10 0.18 -0.04 3.06 3.12 3h1kR1 PHE 89 HD2 0.02 0.06 0.01 -0.04 7.28 7.34 3h1kR1 PHE 89 HE2 0.05 0.04 -0.03 -0.04 7.38 7.40 3h1kR1 PHE 89 HZ 0.05 0.00 -0.07 -0.04 7.32 7.25 3h1kR1 LYS 90 H 0.28 0.25 0.10 -0.55 8.42 8.49 3h1kR1 LYS 90 HA 0.10 0.14 0.65 -0.75 4.32 4.45 3h1kR1 LYS 90 HB2 0.07 0.06 -0.16 -0.04 1.87 1.80 3h1kR1 LYS 90 HB3 0.11 -0.03 0.07 -0.04 1.79 1.89 3h1kR1 LYS 90 HG2 0.06 -0.06 -0.33 -0.04 1.46 1.09 3h1kR1 LYS 90 HG3 0.04 0.12 -0.13 -0.04 1.46 1.44 3h1kR1 LYS 90 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 3h1kR1 LYS 90 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.62 3h1kR1 LYS 90 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.85 3h1kR1 LYS 90 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 3h1kR1 TRP 91 H 0.19 0.61 -0.11 -0.55 7.97 8.11 3h1kR1 TRP 91 HA -0.03 0.16 0.84 -0.75 4.62 4.84 3h1kR1 TRP 91 HB2 -0.06 -0.07 -0.25 -0.04 3.23 2.81 3h1kR1 TRP 91 HB3 -0.06 0.08 -0.08 -0.04 3.23 3.13 3h1kR1 TRP 91 HD1 -0.05 0.02 -0.01 -0.04 7.22 7.13 3h1kR1 TRP 91 HE1 -0.05 0.18 0.22 -0.04 10.20 10.51 3h1kR1 TRP 91 HE3 -0.07 0.01 -0.15 -0.04 7.59 7.33 3h1kR1 TRP 91 HZ2 -0.04 -0.03 -0.06 -0.04 7.44 7.27 3h1kR1 TRP 91 HZ3 -0.06 -0.04 -0.08 -0.04 7.13 6.90 3h1kR1 TRP 91 HH2 -0.04 -0.09 -0.02 -0.04 7.19 7.00 3h1kR1 ARG 92 H -0.41 0.32 0.10 -0.55 8.46 7.92 3h1kR1 ARG 92 HA -0.34 0.06 0.31 -0.75 4.34 3.62 3h1kR1 ARG 92 HB2 -1.02 0.02 -0.12 -0.04 1.90 0.75 3h1kR1 ARG 92 HB3 -0.52 -0.04 0.22 -0.04 1.80 1.42 3h1kR1 ARG 92 HG2 -0.59 0.05 0.12 -0.04 1.67 1.21 3h1kR1 ARG 92 HG3 -1.78 0.07 0.08 -0.04 1.67 -0.00 3h1kR1 ARG 92 HD2 -1.48 -0.06 0.01 -0.04 3.22 1.64 3h1kR1 ARG 92 HD3 -0.55 -0.07 0.05 -0.04 3.22 2.61 3h1kR1 GLY 93 H -0.08 0.01 -0.67 -0.55 8.43 7.15 3h1kR1 GLY 93 HA2 -0.05 -0.05 0.25 -0.51 4.01 3.65 3h1kR1 GLY 93 HA3 -0.08 0.10 0.57 -0.51 4.01 4.09 3h1kR1 LYS 94 H -0.08 0.35 -0.32 -0.55 8.42 7.81 3h1kR1 LYS 94 HA -0.03 0.08 0.55 -0.75 4.32 4.16 3h1kR1 LYS 94 HB2 0.02 -0.00 -0.03 -0.04 1.87 1.81 3h1kR1 LYS 94 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.69 3h1kR1 LYS 94 HG2 -0.05 -0.05 -0.03 -0.04 1.46 1.29 3h1kR1 LYS 94 HG3 -0.09 0.15 0.07 -0.04 1.46 1.56 3h1kR1 LYS 94 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 3h1kR1 LYS 94 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.49 3h1kR1 LYS 94 HE2 -0.11 0.08 0.03 -0.04 2.99 2.95 3h1kR1 LYS 94 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 3h1kR1 PRO 95 HA -0.00 0.09 0.46 -0.51 4.44 4.48 3h1kR1 PRO 95 HB2 -0.29 0.01 0.08 -0.04 2.28 2.04 3h1kR1 PRO 95 HB3 -0.15 0.09 0.12 -0.04 2.02 2.03 3h1kR1 PRO 95 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 3h1kR1 PRO 95 HG3 -0.03 0.06 0.12 -0.04 2.03 2.14 3h1kR1 PRO 95 HD2 -0.07 0.16 0.21 -0.04 3.68 3.95 3h1kR1 PRO 95 HD3 -0.03 0.18 0.29 -0.04 3.65 4.04 3h1kR1 LEU 96 H -0.00 0.20 -0.03 -0.55 8.37 7.99 3h1kR1 LEU 96 HA -0.11 0.09 0.97 -0.75 4.35 4.55 3h1kR1 LEU 96 HB2 0.04 0.08 -0.17 -0.04 1.64 1.54 3h1kR1 LEU 96 HB3 0.02 -0.12 -0.05 -0.04 1.64 1.46 3h1kR1 LEU 96 HG -0.14 -0.00 -0.41 -0.04 1.64 1.04 3h1kR1 LEU 96 HD13 -0.22 0.05 -0.14 -0.04 0.93 0.59 3h1kR1 LEU 96 HD23 -0.60 -0.00 -0.16 -0.04 0.89 0.08 3h1kR1 PHE 97 H 0.00 0.65 0.21 -0.55 8.34 8.65 3h1kR1 PHE 97 HA 0.16 0.13 0.89 -0.75 4.62 5.04 3h1kR1 PHE 97 HB2 0.06 0.13 0.01 -0.04 3.15 3.31 3h1kR1 PHE 97 HB3 0.23 -0.02 -0.14 -0.04 3.06 3.08 3h1kR1 PHE 97 HD2 0.06 0.07 -0.18 -0.04 7.28 7.19 3h1kR1 PHE 97 HE2 0.08 -0.01 -0.16 -0.04 7.38 7.25 3h1kR1 PHE 97 HZ 0.12 0.13 -0.23 -0.04 7.32 7.29 3h1kR1 VAL 98 H 0.39 0.34 0.13 -0.55 8.24 8.55 3h1kR1 VAL 98 HA 0.22 0.34 0.90 -0.75 4.13 4.84 3h1kR1 VAL 98 HB 0.31 0.03 0.11 -0.04 2.12 2.53 3h1kR1 VAL 98 HG13 0.22 -0.01 -0.22 -0.04 0.97 0.91 3h1kR1 VAL 98 HG23 -0.08 -0.03 -0.32 -0.04 0.95 0.49 3h1kR1 ARG 99 H 0.27 0.46 0.18 -0.55 8.46 8.82 3h1kR1 ARG 99 HA 0.22 0.19 1.04 -0.75 4.34 5.04 3h1kR1 ARG 99 HB2 0.09 -0.07 -0.09 -0.04 1.90 1.79 3h1kR1 ARG 99 HB3 0.13 0.04 -0.00 -0.04 1.80 1.92 3h1kR1 ARG 99 HG2 0.01 0.00 -0.50 -0.04 1.67 1.14 3h1kR1 ARG 99 HG3 0.01 0.07 -0.29 -0.04 1.67 1.42 3h1kR1 ARG 99 HD2 -0.01 0.03 -0.15 -0.04 3.22 3.05 3h1kR1 ARG 99 HD3 -0.05 -0.06 -0.20 -0.04 3.22 2.87 3h1kR1 HIS 100 H 0.07 0.33 0.08 -0.55 8.41 8.34 3h1kR1 HIS 100 HA -0.80 0.36 0.79 -0.75 4.63 4.23 3h1kR1 HIS 100 HB2 -0.99 -0.03 -0.08 -0.04 3.26 2.12 3h1kR1 HIS 100 HB3 -0.31 0.43 0.05 -0.04 3.20 3.33 3h1kR1 HIS 100 HD2 -0.63 0.29 -0.17 -0.04 6.97 6.42 3h1kR1 HIS 100 HE1 -0.11 -0.05 -0.01 -0.04 7.75 7.54 3h1kR1 ARG 101 H -0.05 0.39 -0.15 -0.55 8.46 8.11 3h1kR1 ARG 101 HA -0.07 -0.12 0.45 -0.75 4.34 3.84 3h1kR1 ARG 101 HB2 -0.02 -0.07 -0.07 -0.04 1.90 1.70 3h1kR1 ARG 101 HB3 0.00 0.00 -0.02 -0.04 1.80 1.74 3h1kR1 ARG 101 HG2 0.00 0.18 -0.06 -0.04 1.67 1.74 3h1kR1 ARG 101 HG3 -0.02 -0.06 -0.12 -0.04 1.67 1.43 3h1kR1 ARG 101 HD2 0.02 -0.03 -0.25 -0.04 3.22 2.92 3h1kR1 ARG 101 HD3 0.05 0.01 -0.11 -0.04 3.22 3.13 3h1kR1 THR 102 H -0.11 0.05 0.20 -0.55 8.28 7.88 3h1kR1 THR 102 HA -0.19 0.10 0.35 -0.75 4.39 3.90 3h1kR1 THR 102 HB -0.08 -0.07 0.12 -0.04 4.32 4.25 3h1kR1 THR 102 HG23 -0.11 0.04 -0.08 -0.04 1.22 1.03 3h1kR1 GLN 103 H -0.09 0.17 0.18 -0.55 8.47 8.18 3h1kR1 GLN 103 HA -0.04 0.14 0.38 -0.75 4.36 4.09 3h1kR1 GLN 103 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.09 3h1kR1 GLN 103 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 3h1kR1 GLN 103 HG2 -0.07 -0.04 0.15 -0.04 2.40 2.41 3h1kR1 GLN 103 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 3h1kR1 GLN 103 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 3h1kR1 GLN 103 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 3h1kR1 ALA 104 H -0.05 -0.06 -0.63 -0.55 8.40 7.11 3h1kR1 ALA 104 HA -0.02 0.11 0.46 -0.75 4.34 4.13 3h1kR1 ALA 104 HB3 -0.03 0.01 0.02 -0.04 1.41 1.36 3h1kR1 GLU 105 H -0.04 0.17 -0.12 -0.55 8.60 8.07 3h1kR1 GLU 105 HA -0.00 0.02 0.31 -0.75 4.29 3.87 3h1kR1 GLU 105 HB2 -0.02 0.08 -0.06 -0.04 2.09 2.05 3h1kR1 GLU 105 HB3 0.01 0.10 0.06 -0.04 1.99 2.11 3h1kR1 GLU 105 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 3h1kR1 GLU 105 HG3 -0.03 -0.14 0.05 -0.04 2.34 2.18 3h1kR1 ILE 106 H -0.02 0.11 -1.14 -0.55 8.25 6.65 3h1kR1 ILE 106 HA -0.00 0.13 0.42 -0.75 4.18 3.98 3h1kR1 ILE 106 HB -0.01 0.21 -0.00 -0.04 1.89 2.04 3h1kR1 ILE 106 HG12 -0.01 0.05 -0.22 -0.04 1.49 1.28 3h1kR1 ILE 106 HG13 -0.02 0.10 -0.21 -0.04 1.21 1.04 3h1kR1 ILE 106 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 3h1kR1 ILE 106 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 3h1kR1 ASN 107 H -0.01 0.68 -0.14 -0.55 8.53 8.51 3h1kR1 ASN 107 HA 0.00 0.06 0.44 -0.75 4.76 4.50 3h1kR1 ASN 107 HB2 -0.00 0.14 0.28 -0.04 2.88 3.25 3h1kR1 ASN 107 HB3 0.00 -0.06 0.12 -0.04 2.79 2.80 3h1kR1 ASN 107 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 3h1kR1 ASN 107 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70 3h1kR1 GLN 108 H 0.01 0.19 0.03 -0.55 8.47 8.14 3h1kR1 GLN 108 HA 0.03 -0.00 0.35 -0.75 4.36 3.97 3h1kR1 GLN 108 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 3h1kR1 GLN 108 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 3h1kR1 GLN 108 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 3h1kR1 GLN 108 HG3 0.03 0.06 -0.08 -0.04 2.39 2.36 3h1kR1 GLN 108 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 3h1kR1 GLN 108 HE22 0.04 0.02 -0.03 -0.04 7.69 7.67 3h1kR1 GLU 109 H 0.02 0.88 -0.79 -0.55 8.60 8.16 3h1kR1 GLU 109 HA 0.06 0.11 0.63 -0.75 4.29 4.33 3h1kR1 GLU 109 HB2 0.03 0.14 -0.14 -0.04 2.09 2.08 3h1kR1 GLU 109 HB3 0.00 0.27 -0.11 -0.04 1.99 2.11 3h1kR1 GLU 109 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.35 3h1kR1 GLU 109 HG3 -0.05 -0.08 -0.14 -0.04 2.34 2.02 3h1kR1 ALA 110 H 0.03 0.43 0.26 -0.55 8.40 8.57 3h1kR1 ALA 110 HA 0.06 0.11 0.68 -0.75 4.34 4.43 3h1kR1 ALA 110 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 3h1kR1 GLU 111 H 0.06 0.07 -0.25 -0.55 8.60 7.93 3h1kR1 GLU 111 HA 0.06 0.15 0.53 -0.75 4.29 4.26 3h1kR1 GLU 111 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 3h1kR1 GLU 111 HB3 0.03 0.00 0.15 -0.04 1.99 2.14 3h1kR1 GLU 111 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 3h1kR1 GLU 111 HG3 0.03 -0.03 -0.09 -0.04 2.34 2.21 3h1kR1 VAL 112 H 0.15 0.27 -0.96 -0.55 8.24 7.15 3h1kR1 VAL 112 HA 0.06 0.10 0.76 -0.75 4.13 4.29 3h1kR1 VAL 112 HB 0.16 0.05 -0.01 -0.04 2.12 2.27 3h1kR1 VAL 112 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 3h1kR1 VAL 112 HG23 0.09 -0.05 -0.21 -0.04 0.95 0.74 3h1kR1 ASP 113 H 0.01 0.15 0.06 -0.55 8.40 8.07 3h1kR1 ASP 113 HA -0.04 0.00 0.29 -0.75 4.63 4.13 3h1kR1 ASP 113 HB2 -0.01 0.08 0.15 -0.04 2.71 2.90 3h1kR1 ASP 113 HB3 -0.02 -0.15 -0.02 -0.04 2.70 2.46 3h1kR1 VAL 114 H -0.11 0.14 0.09 -0.55 8.24 7.82 3h1kR1 VAL 114 HA -0.13 0.17 0.67 -0.75 4.13 4.09 3h1kR1 VAL 114 HB -0.14 -0.02 0.22 -0.04 2.12 2.14 3h1kR1 VAL 114 HG13 -0.12 -0.01 0.05 -0.04 0.97 0.85 3h1kR1 VAL 114 HG23 -0.57 0.02 0.05 -0.04 0.95 0.41 3h1kR1 SER 115 H -0.05 0.20 -0.35 -0.55 8.46 7.72 3h1kR1 SER 115 HA -0.04 0.10 0.35 -0.75 4.49 4.15 3h1kR1 SER 115 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 3h1kR1 SER 115 HB3 -0.04 0.21 -0.08 -0.04 3.93 3.99 3h1kR1 LYS 116 H -0.03 0.04 -0.12 -0.55 8.42 7.76 3h1kR1 LYS 116 HA -0.02 0.20 0.78 -0.75 4.32 4.52 3h1kR1 LYS 116 HB2 -0.01 -0.07 0.14 -0.04 1.87 1.89 3h1kR1 LYS 116 HB3 -0.01 0.04 0.16 -0.04 1.79 1.94 3h1kR1 LYS 116 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.25 3h1kR1 LYS 116 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 3h1kR1 LYS 116 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3h1kR1 LYS 116 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.69 3h1kR1 LYS 116 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 3h1kR1 LYS 116 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3h1kR1 LEU 117 H -0.04 0.50 -0.12 -0.55 8.37 8.16 3h1kR1 LEU 117 HA -0.06 0.07 0.40 -0.75 4.35 4.01 3h1kR1 LEU 117 HB2 -0.05 -0.08 -0.33 -0.04 1.64 1.14 3h1kR1 LEU 117 HB3 -0.06 0.01 -0.14 -0.04 1.64 1.40 3h1kR1 LEU 117 HG -0.03 0.17 -0.24 -0.04 1.64 1.50 3h1kR1 LEU 117 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 3h1kR1 LEU 117 HD23 -0.08 0.02 0.17 -0.04 0.89 0.96 3h1kR1 ARG 118 H -0.08 0.20 0.04 -0.55 8.46 8.07 3h1kR1 ARG 118 HA -0.07 0.04 0.36 -0.75 4.34 3.92 3h1kR1 ARG 118 HB2 -0.09 -0.03 0.08 -0.04 1.90 1.82 3h1kR1 ARG 118 HB3 -0.08 -0.01 -0.06 -0.04 1.80 1.61 3h1kR1 ARG 118 HG2 -0.06 -0.04 0.03 -0.04 1.67 1.56 3h1kR1 ARG 118 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 3h1kR1 ARG 118 HD2 -0.10 0.06 0.00 -0.04 3.22 3.15 3h1kR1 ARG 118 HD3 -0.06 -0.05 0.04 -0.04 3.22 3.12 3h1kR1 ASP 119 H -0.11 0.10 -0.14 -0.55 8.40 7.70 3h1kR1 ASP 119 HA -0.25 0.19 0.69 -0.75 4.63 4.51 3h1kR1 ASP 119 HB2 -0.23 -0.07 0.02 -0.04 2.71 2.38 3h1kR1 ASP 119 HB3 -0.10 -0.02 0.16 -0.04 2.70 2.70 3h1kR1 PRO 120 HA -0.04 -0.01 0.47 -0.51 4.44 4.34 3h1kR1 PRO 120 HB2 -0.04 -0.03 -0.04 -0.04 2.28 2.13 3h1kR1 PRO 120 HB3 -0.05 0.08 -0.05 -0.04 2.02 1.96 3h1kR1 PRO 120 HG2 -0.06 -0.03 0.16 -0.04 2.03 2.07 3h1kR1 PRO 120 HG3 -0.05 0.03 0.09 -0.04 2.03 2.05 3h1kR1 PRO 120 HD2 -0.14 0.01 0.28 -0.04 3.68 3.79 3h1kR1 PRO 120 HD3 -0.09 0.50 -0.03 -0.04 3.65 3.99 3h1kR1 GLN 121 H -0.00 0.20 0.00 -0.55 8.47 8.12 3h1kR1 GLN 121 HA 0.03 -0.06 0.40 -0.75 4.36 3.97 3h1kR1 GLN 121 HB2 0.01 -0.01 -0.21 -0.04 2.15 1.90 3h1kR1 GLN 121 HB3 0.04 0.04 -0.03 -0.04 2.02 2.03 3h1kR1 GLN 121 HG2 0.01 -0.01 0.28 -0.04 2.40 2.64 3h1kR1 GLN 121 HG3 0.00 0.04 -0.03 -0.04 2.39 2.36 3h1kR1 GLN 121 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 3h1kR1 GLN 121 HE22 0.02 -0.02 0.05 -0.04 7.69 7.70 3h1kR1 HIS 122 H 0.11 0.07 0.10 -0.55 8.41 8.15 3h1kR1 HIS 122 HA 0.01 0.15 0.30 -0.75 4.63 4.33 3h1kR1 HIS 122 HB2 0.01 0.03 0.18 -0.04 3.26 3.45 3h1kR1 HIS 122 HB3 0.02 -0.20 0.09 -0.04 3.20 3.06 3h1kR1 HIS 122 HD2 0.02 0.06 0.09 -0.04 6.97 7.10 3h1kR1 HIS 122 HE1 0.01 0.05 0.12 -0.04 7.75 7.89 3h1kR1 ASP 123 H -0.26 0.20 0.15 -0.55 8.40 7.95 3h1kR1 ASP 123 HA 0.02 0.18 0.51 -0.75 4.63 4.59 3h1kR1 ASP 123 HB2 -0.04 0.03 0.11 -0.04 2.71 2.77 3h1kR1 ASP 123 HB3 -0.22 -0.01 0.05 -0.04 2.70 2.48 3h1kR1 LEU 124 H -0.00 -0.09 -0.55 -0.55 8.37 7.18 3h1kR1 LEU 124 HA -0.01 0.27 0.60 -0.75 4.35 4.46 3h1kR1 LEU 124 HB2 0.05 -0.12 0.07 -0.04 1.64 1.60 3h1kR1 LEU 124 HB3 0.02 0.06 -0.04 -0.04 1.64 1.64 3h1kR1 LEU 124 HG -0.07 -0.08 0.00 -0.04 1.64 1.45 3h1kR1 LEU 124 HD13 0.06 -0.00 0.01 -0.04 0.93 0.95 3h1kR1 LEU 124 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 3h1kR1 ASP 125 H 0.06 0.03 -0.11 -0.55 8.40 7.83 3h1kR1 ASP 125 HA 0.04 0.07 0.30 -0.75 4.63 4.29 3h1kR1 ASP 125 HB2 0.05 0.04 -0.03 -0.04 2.71 2.73 3h1kR1 ASP 125 HB3 0.04 0.03 0.09 -0.04 2.70 2.82 3h1kR1 ARG 126 H 0.05 -0.07 -1.29 -0.55 8.46 6.59 3h1kR1 ARG 126 HA 0.07 0.12 0.70 -0.75 4.34 4.48 3h1kR1 ARG 126 HB2 0.06 -0.07 0.08 -0.04 1.90 1.92 3h1kR1 ARG 126 HB3 0.08 0.02 0.06 -0.04 1.80 1.92 3h1kR1 ARG 126 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.63 3h1kR1 ARG 126 HG3 0.06 0.06 -0.13 -0.04 1.67 1.62 3h1kR1 ARG 126 HD2 0.06 -0.10 -0.10 -0.04 3.22 3.05 3h1kR1 ARG 126 HD3 0.07 0.13 0.03 -0.04 3.22 3.41 3h1kR1 VAL 127 H 0.07 0.17 0.07 -0.55 8.24 8.01 3h1kR1 VAL 127 HA 0.15 -0.05 0.58 -0.75 4.13 4.05 3h1kR1 VAL 127 HB 0.14 0.31 0.03 -0.04 2.12 2.56 3h1kR1 VAL 127 HG13 0.13 -0.07 0.12 -0.04 0.97 1.11 3h1kR1 VAL 127 HG23 0.05 -0.00 0.13 -0.04 0.95 1.09 3h1kR1 LYS 128 H 0.12 0.06 0.19 -0.55 8.42 8.24 3h1kR1 LYS 128 HA 0.05 0.12 0.53 -0.75 4.32 4.28 3h1kR1 LYS 128 HB2 0.11 -0.13 0.17 -0.04 1.87 1.98 3h1kR1 LYS 128 HB3 0.05 -0.06 0.05 -0.04 1.79 1.78 3h1kR1 LYS 128 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 3h1kR1 LYS 128 HG3 0.02 0.17 0.10 -0.04 1.46 1.70 3h1kR1 LYS 128 HD2 -0.21 -0.04 0.05 -0.04 1.69 1.45 3h1kR1 LYS 128 HD3 -0.07 -0.08 0.04 -0.04 1.68 1.53 3h1kR1 LYS 128 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.92 3h1kR1 LYS 128 HE3 -0.11 0.12 0.06 -0.04 2.99 3.02 3h1kR1 LYS 129 H 0.23 0.06 0.07 -0.55 8.42 8.23 3h1kR1 LYS 129 HA 0.07 0.11 0.58 -0.75 4.32 4.33 3h1kR1 LYS 129 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 3h1kR1 LYS 129 HB3 0.33 -0.01 0.06 -0.04 1.79 2.13 3h1kR1 LYS 129 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.37 3h1kR1 LYS 129 HG3 0.16 -0.05 -0.18 -0.04 1.46 1.34 3h1kR1 LYS 129 HD2 -0.00 0.07 0.05 -0.04 1.69 1.77 3h1kR1 LYS 129 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.49 3h1kR1 LYS 129 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3h1kR1 LYS 129 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.80 3h1kR1 PRO 130 HA 0.05 0.15 0.28 -0.51 4.44 4.40 3h1kR1 PRO 130 HB2 0.01 -0.24 0.19 -0.04 2.28 2.20 3h1kR1 PRO 130 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3h1kR1 PRO 130 HG2 0.01 -0.02 0.10 -0.04 2.03 2.09 3h1kR1 PRO 130 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 3h1kR1 PRO 130 HD2 0.04 0.01 0.16 -0.04 3.68 3.85 3h1kR1 PRO 130 HD3 0.04 0.28 0.31 -0.04 3.65 4.24 3h1kR1 GLU 131 H -0.02 0.04 0.00 -0.55 8.60 8.08 3h1kR1 GLU 131 HA -0.06 0.11 0.22 -0.75 4.29 3.81 3h1kR1 GLU 131 HB2 -0.08 0.03 0.01 -0.04 2.09 2.00 3h1kR1 GLU 131 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.89 3h1kR1 GLU 131 HG2 -0.23 -0.01 -0.19 -0.04 2.34 1.87 3h1kR1 GLU 131 HG3 -0.80 0.03 -0.14 -0.04 2.34 1.40 3h1kR1 TRP 132 H 0.18 0.32 -0.83 -0.55 7.97 7.10 3h1kR1 TRP 132 HA 0.09 0.26 1.15 -0.75 4.62 5.36 3h1kR1 TRP 132 HB2 0.17 -0.02 -0.03 -0.04 3.23 3.31 3h1kR1 TRP 132 HB3 0.19 -0.04 -0.12 -0.04 3.23 3.22 3h1kR1 TRP 132 HD1 -0.10 -0.06 -0.18 -0.04 7.22 6.83 3h1kR1 TRP 132 HE1 -0.24 -0.01 -0.11 -0.04 10.20 9.80 3h1kR1 TRP 132 HE3 0.08 0.03 -0.24 -0.04 7.59 7.41 3h1kR1 TRP 132 HZ2 -0.18 0.21 0.06 -0.04 7.44 7.49 3h1kR1 TRP 132 HZ3 0.11 0.02 -0.32 -0.04 7.13 6.90 3h1kR1 TRP 132 HH2 0.07 0.03 -0.08 -0.04 7.19 7.17 3h1kR1 VAL 133 H 0.43 0.31 0.16 -0.55 8.24 8.59 3h1kR1 VAL 133 HA 0.23 0.12 0.72 -0.75 4.13 4.44 3h1kR1 VAL 133 HB 0.15 0.13 -0.16 -0.04 2.12 2.20 3h1kR1 VAL 133 HG13 0.18 -0.01 0.01 -0.04 0.97 1.11 3h1kR1 VAL 133 HG23 0.13 -0.01 -0.27 -0.04 0.95 0.76 3h1kR1 ILE 134 H 0.12 0.24 0.12 -0.55 8.25 8.18 3h1kR1 ILE 134 HA 0.03 0.36 1.19 -0.75 4.18 5.01 3h1kR1 ILE 134 HB -0.73 0.00 0.02 -0.04 1.89 1.13 3h1kR1 ILE 134 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.33 3h1kR1 ILE 134 HG13 0.07 -0.09 -0.29 -0.04 1.21 0.86 3h1kR1 ILE 134 HG23 -0.47 0.00 -0.19 -0.04 0.93 0.23 3h1kR1 ILE 134 HD13 -0.29 -0.01 -0.16 -0.04 0.88 0.38 3h1kR1 LEU 135 H -0.00 0.66 0.32 -0.55 8.37 8.80 3h1kR1 LEU 135 HA -0.09 0.07 0.64 -0.75 4.35 4.23 3h1kR1 LEU 135 HB2 0.00 0.09 -0.08 -0.04 1.64 1.61 3h1kR1 LEU 135 HB3 0.01 0.15 0.04 -0.04 1.64 1.79 3h1kR1 LEU 135 HG 0.07 -0.07 -0.70 -0.04 1.64 0.90 3h1kR1 LEU 135 HD13 0.17 0.01 -0.13 -0.04 0.93 0.93 3h1kR1 LEU 135 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.62 3h1kR1 VAL 136 H -0.01 0.80 0.30 -0.55 8.24 8.78 3h1kR1 VAL 136 HA 0.01 0.00 0.45 -0.75 4.13 3.84 3h1kR1 VAL 136 HB 0.02 0.01 0.15 -0.04 2.12 2.26 3h1kR1 VAL 136 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.76 3h1kR1 VAL 136 HG23 0.11 0.01 -0.14 -0.04 0.95 0.89 3h1kR1 GLY 137 H -0.11 0.58 0.32 -0.55 8.43 8.67 3h1kR1 GLY 137 HA2 -0.31 0.02 0.35 -0.51 4.01 3.57 3h1kR1 GLY 137 HA3 -0.57 -0.04 0.15 -0.51 4.01 3.03 3h1kR1 VAL 138 H -0.05 0.60 -0.49 -0.55 8.24 7.75 3h1kR1 VAL 138 HA -0.04 0.29 0.81 -0.75 4.13 4.44 3h1kR1 VAL 138 HB -0.01 -0.07 -0.10 -0.04 2.12 1.90 3h1kR1 VAL 138 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 3h1kR1 VAL 138 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.61 3h1kR1 CYS 139 H -0.02 0.70 0.08 -0.55 8.50 8.71 3h1kR1 CYS 139 HA -0.15 0.09 0.80 -0.75 4.58 4.57 3h1kR1 CYS 139 HB2 -0.08 -0.05 -0.02 -0.04 2.97 2.78 3h1kR1 CYS 139 HB3 0.04 0.37 0.24 -0.04 2.97 3.58 3h1kR1 THR 140 H 0.03 0.26 -0.21 -0.55 8.28 7.80 3h1kR1 THR 140 HA 0.04 0.02 0.21 -0.75 4.39 3.90 3h1kR1 THR 140 HB 0.08 0.02 -0.14 -0.04 4.32 4.24 3h1kR1 THR 140 HG23 0.08 0.01 -0.12 -0.04 1.22 1.15 3h1kR1 HIS 141 H 0.22 0.01 -0.29 -0.55 8.41 7.81 3h1kR1 HIS 141 HA 0.04 -0.02 0.36 -0.75 4.63 4.26 3h1kR1 HIS 141 HB2 0.11 -0.08 0.11 -0.04 3.26 3.37 3h1kR1 HIS 141 HB3 0.11 -0.08 0.14 -0.04 3.20 3.32 3h1kR1 HIS 141 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 3h1kR1 HIS 141 HE1 -0.66 0.03 -0.02 -0.04 7.75 7.06 3h1kR1 LEU 142 H 0.09 0.17 -0.12 -0.55 8.37 7.97 3h1kR1 LEU 142 HA -0.06 0.19 0.73 -0.75 4.35 4.45 3h1kR1 LEU 142 HB2 -0.12 -0.06 0.07 -0.04 1.64 1.50 3h1kR1 LEU 142 HB3 -0.08 -0.01 0.15 -0.04 1.64 1.65 3h1kR1 LEU 142 HG -0.67 -0.06 -0.48 -0.04 1.64 0.39 3h1kR1 LEU 142 HD13 -0.35 -0.01 -0.04 -0.04 0.93 0.49 3h1kR1 LEU 142 HD23 -0.12 0.03 0.06 -0.04 0.89 0.82 3h1kR1 GLY 143 H 0.02 0.32 -0.26 -0.55 8.43 7.96 3h1kR1 GLY 143 HA2 -0.00 0.00 0.20 -0.51 4.01 3.70 3h1kR1 GLY 143 HA3 -0.01 0.02 0.48 -0.51 4.01 4.00 3h1kR1 CYS 144 H -0.01 0.10 0.15 -0.55 8.50 8.20 3h1kR1 CYS 144 HA -0.01 -0.00 0.42 -0.75 4.58 4.23 3h1kR1 CYS 144 HB2 0.03 0.15 -0.31 -0.04 2.97 2.79 3h1kR1 CYS 144 HB3 -0.02 -0.03 -0.07 -0.04 2.97 2.82 3h1kR1 VAL 145 H -0.00 0.12 0.14 -0.55 8.24 7.95 3h1kR1 VAL 145 HA 0.01 0.30 0.88 -0.75 4.13 4.57 3h1kR1 VAL 145 HB 0.03 -0.04 0.18 -0.04 2.12 2.24 3h1kR1 VAL 145 HG13 0.03 0.08 -0.01 -0.04 0.97 1.03 3h1kR1 VAL 145 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 3h1kR1 PRO 146 HA 0.09 0.10 0.28 -0.51 4.44 4.40 3h1kR1 PRO 146 HB2 0.46 0.03 -0.14 -0.04 2.28 2.60 3h1kR1 PRO 146 HB3 0.13 -0.15 -0.06 -0.04 2.02 1.90 3h1kR1 PRO 146 HG2 0.01 0.09 -0.23 -0.04 2.03 1.85 3h1kR1 PRO 146 HG3 -0.08 -0.02 -0.18 -0.04 2.03 1.71 3h1kR1 PRO 146 HD2 0.15 0.17 -0.06 -0.04 3.68 3.90 3h1kR1 PRO 146 HD3 0.02 0.34 0.14 -0.04 3.65 4.10 3h1kR1 ILE 147 H 0.20 -0.03 0.06 -0.55 8.25 7.93 3h1kR1 ILE 147 HA 0.11 0.07 0.63 -0.75 4.18 4.24 3h1kR1 ILE 147 HB 0.19 0.02 0.17 -0.04 1.89 2.23 3h1kR1 ILE 147 HG12 0.11 0.08 -0.02 -0.04 1.49 1.62 3h1kR1 ILE 147 HG13 0.11 -0.09 -0.68 -0.04 1.21 0.52 3h1kR1 ILE 147 HG23 0.08 0.02 -0.00 -0.04 0.93 0.99 3h1kR1 ILE 147 HD13 0.10 -0.02 0.01 -0.04 0.88 0.93 3h1kR1 ALA 148 H -0.15 0.10 0.06 -0.55 8.40 7.86 3h1kR1 ALA 148 HA -0.18 0.21 1.05 -0.75 4.34 4.67 3h1kR1 ALA 148 HB3 -1.09 -0.04 -0.01 -0.04 1.41 0.23 3h1kR1 ASN 149 H -0.29 0.33 0.17 -0.55 8.53 8.19 3h1kR1 ASN 149 HA -0.12 0.01 0.45 -0.75 4.76 4.35 3h1kR1 ASN 149 HB2 -0.07 0.37 0.48 -0.04 2.88 3.63 3h1kR1 ASN 149 HB3 -0.06 -0.06 0.08 -0.04 2.79 2.70 3h1kR1 ASN 149 HD21 -0.06 -0.07 0.02 -0.04 7.03 6.88 3h1kR1 ASN 149 HD22 -0.05 0.02 0.00 -0.04 7.74 7.67 3h1kR1 SER 150 H -0.03 0.31 -0.55 -0.55 8.46 7.63 3h1kR1 SER 150 HA -0.04 0.18 0.84 -0.75 4.49 4.72 3h1kR1 SER 150 HB2 -0.05 -0.12 0.10 -0.04 3.95 3.84 3h1kR1 SER 150 HB3 -0.04 0.02 -0.12 -0.04 3.93 3.75 3h1kR1 GLY 151 H -0.08 0.20 0.13 -0.55 8.43 8.13 3h1kR1 GLY 151 HA2 -0.22 0.06 0.26 -0.51 4.01 3.60 3h1kR1 GLY 151 HA3 -0.06 0.27 0.86 -0.51 4.01 4.58 3h1kR1 ASP 152 H -0.25 0.19 0.14 -0.55 8.40 7.93 3h1kR1 ASP 152 HA -0.27 0.15 0.54 -0.75 4.63 4.31 3h1kR1 ASP 152 HB2 -0.45 -0.03 0.12 -0.04 2.71 2.31 3h1kR1 ASP 152 HB3 -0.48 0.04 0.04 -0.04 2.70 2.26 3h1kR1 PHE 153 H 0.20 0.09 -0.24 -0.55 8.34 7.84 3h1kR1 PHE 153 HA -0.03 0.33 0.87 -0.75 4.62 5.03 3h1kR1 PHE 153 HB2 0.05 -0.06 -0.11 -0.04 3.15 3.00 3h1kR1 PHE 153 HB3 0.02 0.01 0.14 -0.04 3.06 3.20 3h1kR1 PHE 153 HD2 -0.04 -0.05 -0.11 -0.04 7.28 7.04 3h1kR1 PHE 153 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.30 3h1kR1 PHE 153 HZ -0.00 0.04 -0.07 -0.04 7.32 7.25 3h1kR1 GLY 154 H 0.00 0.22 -0.51 -0.55 8.43 7.60 3h1kR1 GLY 154 HA2 -0.01 0.10 0.08 -0.51 4.01 3.66 3h1kR1 GLY 154 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 3h1kR1 GLY 155 H 0.17 -0.15 -1.25 -0.55 8.43 6.66 3h1kR1 GLY 155 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 3h1kR1 GLY 155 HA3 0.23 -0.02 -0.02 -0.51 4.01 3.70 3h1kR1 TYR 156 H 0.48 1.01 0.25 -0.55 8.29 9.48 3h1kR1 TYR 156 HA 0.06 0.12 0.82 -0.75 4.56 4.80 3h1kR1 TYR 156 HB2 0.14 -0.03 0.05 -0.04 3.06 3.19 3h1kR1 TYR 156 HB3 0.02 -0.22 -0.04 -0.04 2.98 2.70 3h1kR1 TYR 156 HD2 -0.18 0.08 -0.15 -0.04 7.15 6.86 3h1kR1 TYR 156 HE2 -0.62 -0.02 -0.13 -0.04 6.85 6.04 3h1kR1 TYR 157 H 0.33 -0.12 0.03 -0.55 8.29 7.98 3h1kR1 TYR 157 HA 0.28 -0.00 0.49 -0.75 4.56 4.58 3h1kR1 TYR 157 HB2 0.20 0.26 0.05 -0.04 3.06 3.53 3h1kR1 TYR 157 HB3 0.13 0.10 0.01 -0.04 2.98 3.18 3h1kR1 TYR 157 HD2 0.22 0.01 -0.04 -0.04 7.15 7.30 3h1kR1 TYR 157 HE2 0.05 0.06 -0.04 -0.04 6.85 6.87 3h1kR1 CYS 158 H 0.03 0.44 0.06 -0.55 8.50 8.48 3h1kR1 CYS 158 HA -0.08 0.26 0.68 -0.75 4.58 4.69 3h1kR1 CYS 158 HB2 0.02 0.05 -0.01 -0.04 2.97 2.99 3h1kR1 CYS 158 HB3 0.08 -0.02 0.17 -0.04 2.97 3.15 3h1kR1 PRO 159 HA -0.45 0.05 0.29 -0.51 4.44 3.83 3h1kR1 PRO 159 HB2 -0.04 0.03 0.08 -0.04 2.28 2.31 3h1kR1 PRO 159 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 3h1kR1 PRO 159 HG2 -0.06 0.01 -0.03 -0.04 2.03 1.91 3h1kR1 PRO 159 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 3h1kR1 PRO 159 HD2 -0.08 0.14 0.25 -0.04 3.68 3.95 3h1kR1 PRO 159 HD3 -0.14 0.34 0.08 -0.04 3.65 3.88 3h1kR1 CYS 160 H -0.16 0.02 -0.91 -0.55 8.50 6.89 3h1kR1 CYS 160 HA -0.22 0.16 0.54 -0.75 4.58 4.31 3h1kR1 CYS 160 HB2 -0.13 -0.06 0.00 -0.04 2.97 2.74 3h1kR1 CYS 160 HB3 -0.54 0.04 -0.08 -0.04 2.97 2.36 3h1kR1 HIS 161 H -0.07 0.09 0.10 -0.55 8.41 7.98 3h1kR1 HIS 161 HA 0.02 0.28 0.84 -0.75 4.63 5.02 3h1kR1 HIS 161 HB2 0.10 -0.11 0.06 -0.04 3.26 3.28 3h1kR1 HIS 161 HB3 0.07 0.01 0.18 -0.04 3.20 3.42 3h1kR1 HIS 161 HD2 0.06 0.03 0.05 -0.04 6.97 7.05 3h1kR1 HIS 161 HE1 -0.09 0.04 -0.07 -0.04 7.75 7.59 3h1kR1 GLY 162 H -0.12 0.30 0.10 -0.55 8.43 8.16 3h1kR1 GLY 162 HA2 -0.06 0.02 0.27 -0.51 4.01 3.73 3h1kR1 GLY 162 HA3 -0.03 0.21 0.76 -0.51 4.01 4.44 3h1kR1 SER 163 H -0.03 0.01 -0.27 -0.55 8.46 7.63 3h1kR1 SER 163 HA -0.16 0.10 0.23 -0.75 4.49 3.91 3h1kR1 SER 163 HB2 0.18 -0.07 0.07 -0.04 3.95 4.09 3h1kR1 SER 163 HB3 -0.19 0.07 -0.17 -0.04 3.93 3.61 3h1kR1 HIS 164 H -0.12 0.27 0.14 -0.55 8.41 8.15 3h1kR1 HIS 164 HA 0.29 0.14 0.74 -0.75 4.63 5.04 3h1kR1 HIS 164 HB2 -0.01 -0.32 0.28 -0.04 3.26 3.18 3h1kR1 HIS 164 HB3 0.23 -0.06 0.04 -0.04 3.20 3.37 3h1kR1 HIS 164 HD2 0.43 0.02 0.11 -0.04 6.97 7.49 3h1kR1 HIS 164 HE1 0.14 -0.01 0.04 -0.04 7.75 7.87 3h1kR1 TYR 165 H 0.45 0.26 -0.02 -0.55 8.29 8.43 3h1kR1 TYR 165 HA 0.01 0.41 1.02 -0.75 4.56 5.25 3h1kR1 TYR 165 HB2 0.14 -0.12 0.06 -0.04 3.06 3.10 3h1kR1 TYR 165 HB3 -0.02 0.02 -0.01 -0.04 2.98 2.93 3h1kR1 TYR 165 HD2 0.02 -0.02 -0.25 -0.04 7.15 6.87 3h1kR1 TYR 165 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 3h1kR1 ASP 166 H -0.02 0.42 0.15 -0.55 8.40 8.40 3h1kR1 ASP 166 HA 0.19 0.06 0.35 -0.75 4.63 4.48 3h1kR1 ASP 166 HB2 0.11 0.04 0.09 -0.04 2.71 2.90 3h1kR1 ASP 166 HB3 -0.06 0.06 0.06 -0.04 2.70 2.72 3h1kR1 ALA 167 H 0.15 0.30 0.06 -0.55 8.40 8.36 3h1kR1 ALA 167 HA 0.25 0.09 0.56 -0.75 4.34 4.49 3h1kR1 ALA 167 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 3h1kR1 SER 168 H 0.17 -0.01 -0.66 -0.55 8.46 7.42 3h1kR1 SER 168 HA 0.11 0.21 0.50 -0.75 4.49 4.56 3h1kR1 SER 168 HB2 0.08 0.08 -0.26 -0.04 3.95 3.81 3h1kR1 SER 168 HB3 0.08 -0.09 -0.22 -0.04 3.93 3.66 3h1kR1 GLY 169 H 0.12 0.04 -0.01 -0.55 8.43 8.03 3h1kR1 GLY 169 HA2 -0.05 -0.02 0.25 -0.51 4.01 3.68 3h1kR1 GLY 169 HA3 0.03 0.24 0.50 -0.51 4.01 4.27 3h1kR1 ARG 170 H 0.11 0.06 0.06 -0.55 8.46 8.14 3h1kR1 ARG 170 HA 0.08 0.12 0.76 -0.75 4.34 4.54 3h1kR1 ARG 170 HB2 0.01 -0.12 -0.14 -0.04 1.90 1.60 3h1kR1 ARG 170 HB3 -0.03 0.10 -0.03 -0.04 1.80 1.81 3h1kR1 ARG 170 HG2 0.03 0.07 -0.04 -0.04 1.67 1.68 3h1kR1 ARG 170 HG3 0.05 0.07 -0.78 -0.04 1.67 0.96 3h1kR1 ARG 170 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.08 3h1kR1 ARG 170 HD3 0.05 0.21 -0.13 -0.04 3.22 3.31 3h1kR1 ILE 171 H -0.07 0.17 0.08 -0.55 8.25 7.88 3h1kR1 ILE 171 HA -0.73 0.04 0.47 -0.75 4.18 3.20 3h1kR1 ILE 171 HB -0.23 0.14 -0.04 -0.04 1.89 1.73 3h1kR1 ILE 171 HG12 -0.19 0.44 -0.13 -0.04 1.49 1.58 3h1kR1 ILE 171 HG13 -0.24 -0.04 -0.37 -0.04 1.21 0.51 3h1kR1 ILE 171 HG23 -0.11 0.01 0.00 -0.04 0.93 0.80 3h1kR1 ILE 171 HD13 -0.50 -0.07 -0.25 -0.04 0.88 0.02 3h1kR1 ARG 172 H -0.37 0.30 0.17 -0.55 8.46 8.01 3h1kR1 ARG 172 HA -0.26 0.21 0.99 -0.75 4.34 4.53 3h1kR1 ARG 172 HB2 -0.67 -0.06 0.18 -0.04 1.90 1.30 3h1kR1 ARG 172 HB3 -1.04 0.00 0.02 -0.04 1.80 0.75 3h1kR1 ARG 172 HG2 -0.38 0.01 -0.36 -0.04 1.67 0.90 3h1kR1 ARG 172 HG3 -0.97 -0.10 -0.09 -0.04 1.67 0.47 3h1kR1 ARG 172 HD2 -0.26 0.15 -0.00 -0.04 3.22 3.07 3h1kR1 ARG 172 HD3 -0.21 -0.04 -0.10 -0.04 3.22 2.83 3h1kR1 LYS 173 H -0.08 0.11 0.20 -0.55 8.42 8.10 3h1kR1 LYS 173 HA 0.03 0.25 0.96 -0.75 4.32 4.80 3h1kR1 LYS 173 HB2 0.31 0.03 0.03 -0.04 1.87 2.20 3h1kR1 LYS 173 HB3 0.66 -0.08 0.25 -0.04 1.79 2.58 3h1kR1 LYS 173 HG2 0.25 0.01 -0.12 -0.04 1.46 1.56 3h1kR1 LYS 173 HG3 0.16 0.05 -0.01 -0.04 1.46 1.62 3h1kR1 LYS 173 HD2 0.23 0.01 0.01 -0.04 1.69 1.90 3h1kR1 LYS 173 HD3 0.38 -0.05 0.04 -0.04 1.68 2.01 3h1kR1 LYS 173 HE2 0.20 0.01 -0.02 -0.04 2.99 3.13 3h1kR1 LYS 173 HE3 0.12 0.02 -0.02 -0.04 2.99 3.07 3h1kR1 GLY 174 H -0.05 0.39 0.10 -0.55 8.43 8.33 3h1kR1 GLY 174 HA2 -0.04 0.07 0.25 -0.51 4.01 3.78 3h1kR1 GLY 174 HA3 -0.10 -0.03 0.52 -0.51 4.01 3.89 3h1kR1 PRO 175 HA -0.12 0.14 0.59 -0.51 4.44 4.54 3h1kR1 PRO 175 HB2 -0.33 0.04 0.02 -0.04 2.28 1.96 3h1kR1 PRO 175 HB3 -0.09 0.05 0.09 -0.04 2.02 2.03 3h1kR1 PRO 175 HG2 -0.27 -0.28 0.17 -0.04 2.03 1.61 3h1kR1 PRO 175 HG3 -0.01 0.13 0.12 -0.04 2.03 2.23 3h1kR1 PRO 175 HD2 -0.07 -0.02 0.17 -0.04 3.68 3.72 3h1kR1 PRO 175 HD3 -0.04 0.21 0.15 -0.04 3.65 3.93 3h1kR1 ALA 176 H -0.53 -0.03 0.04 -0.55 8.40 7.33 3h1kR1 ALA 176 HA -0.58 0.01 0.33 -0.75 4.34 3.35 3h1kR1 ALA 176 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.30 3h1kR1 PRO 177 HA 0.02 0.16 0.53 -0.51 4.44 4.65 3h1kR1 PRO 177 HB2 0.27 -0.13 0.21 -0.04 2.28 2.58 3h1kR1 PRO 177 HB3 0.10 0.06 0.12 -0.04 2.02 2.26 3h1kR1 PRO 177 HG2 0.16 -0.01 0.03 -0.04 2.03 2.17 3h1kR1 PRO 177 HG3 0.12 0.09 0.06 -0.04 2.03 2.26 3h1kR1 PRO 177 HD2 0.15 -0.07 0.18 -0.04 3.68 3.90 3h1kR1 PRO 177 HD3 0.10 0.14 0.10 -0.04 3.65 3.96 3h1kR1 TYR 178 H 0.46 0.06 0.07 -0.55 8.29 8.32 3h1kR1 TYR 178 HA 0.02 0.03 0.27 -0.75 4.56 4.12 3h1kR1 TYR 178 HB2 0.04 -0.06 0.03 -0.04 3.06 3.03 3h1kR1 TYR 178 HB3 0.04 0.13 0.09 -0.04 2.98 3.20 3h1kR1 TYR 178 HD2 0.02 -0.03 0.07 -0.04 7.15 7.17 3h1kR1 TYR 178 HE2 0.02 0.01 0.02 -0.04 6.85 6.85 3h1kR1 ASN 179 H 0.15 0.13 0.13 -0.55 8.53 8.40 3h1kR1 ASN 179 HA 0.22 0.03 0.64 -0.75 4.76 4.89 3h1kR1 ASN 179 HB2 0.09 0.05 0.07 -0.04 2.88 3.05 3h1kR1 ASN 179 HB3 0.11 0.48 0.23 -0.04 2.79 3.57 3h1kR1 ASN 179 HD21 -0.02 0.23 0.10 -0.04 7.03 7.30 3h1kR1 ASN 179 HD22 0.02 0.08 0.04 -0.04 7.74 7.83 3h1kR1 LEU 180 H 0.19 0.02 -0.10 -0.55 8.37 7.94 3h1kR1 LEU 180 HA 0.00 -0.08 0.38 -0.75 4.35 3.91 3h1kR1 LEU 180 HB2 -0.06 -0.01 0.07 -0.04 1.64 1.60 3h1kR1 LEU 180 HB3 -0.09 0.24 0.05 -0.04 1.64 1.81 3h1kR1 LEU 180 HG -0.19 -0.13 -0.05 -0.04 1.64 1.24 3h1kR1 LEU 180 HD13 -0.49 -0.02 -0.08 -0.04 0.93 0.30 3h1kR1 LEU 180 HD23 -0.57 0.02 0.01 -0.04 0.89 0.31 3h1kR1 GLU 181 H 0.04 -0.04 0.21 -0.55 8.60 8.26 3h1kR1 GLU 181 HA 0.07 0.04 0.42 -0.75 4.29 4.06 3h1kR1 GLU 181 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 3h1kR1 GLU 181 HB3 0.03 -0.07 0.10 -0.04 1.99 2.02 3h1kR1 GLU 181 HG2 0.06 0.01 -0.27 -0.04 2.34 2.10 3h1kR1 GLU 181 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 3h1kR1 VAL 182 H 0.06 0.13 0.22 -0.55 8.24 8.11 3h1kR1 VAL 182 HA -0.01 0.12 1.08 -0.75 4.13 4.56 3h1kR1 VAL 182 HB 0.07 -0.08 0.18 -0.04 2.12 2.25 3h1kR1 VAL 182 HG13 0.07 0.10 0.04 -0.04 0.97 1.14 3h1kR1 VAL 182 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 3h1kR1 PRO 183 HA 0.07 0.08 0.57 -0.51 4.44 4.65 3h1kR1 PRO 183 HB2 -0.33 0.06 -0.00 -0.04 2.28 1.96 3h1kR1 PRO 183 HB3 -0.04 -0.00 -0.01 -0.04 2.02 1.92 3h1kR1 PRO 183 HG2 -0.57 0.06 -0.21 -0.04 2.03 1.26 3h1kR1 PRO 183 HG3 -0.46 0.00 -0.16 -0.04 2.03 1.37 3h1kR1 PRO 183 HD2 -0.18 0.28 0.15 -0.04 3.68 3.89 3h1kR1 PRO 183 HD3 -0.09 0.03 0.13 -0.04 3.65 3.69 3h1kR1 THR 184 H 0.08 0.09 0.16 -0.55 8.28 8.06 3h1kR1 THR 184 HA 0.15 0.20 0.76 -0.75 4.39 4.75 3h1kR1 THR 184 HB 0.09 -0.09 0.14 -0.04 4.32 4.42 3h1kR1 THR 184 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 3h1kR1 TYR 185 H 0.07 0.36 0.27 -0.55 8.29 8.44 3h1kR1 TYR 185 HA -0.16 0.01 0.59 -0.75 4.56 4.23 3h1kR1 TYR 185 HB2 -0.33 0.08 0.02 -0.04 3.06 2.79 3h1kR1 TYR 185 HB3 -0.29 0.04 -0.08 -0.04 2.98 2.61 3h1kR1 TYR 185 HD2 -0.31 -0.10 -0.21 -0.04 7.15 6.49 3h1kR1 TYR 185 HE2 -0.16 0.04 -0.04 -0.04 6.85 6.65 3h1kR1 GLN 186 H -0.19 0.31 0.24 -0.55 8.47 8.29 3h1kR1 GLN 186 HA -0.37 0.21 0.83 -0.75 4.36 4.27 3h1kR1 GLN 186 HB2 -0.10 0.02 0.10 -0.04 2.15 2.12 3h1kR1 GLN 186 HB3 -0.09 -0.08 0.26 -0.04 2.02 2.07 3h1kR1 GLN 186 HG2 -0.10 -0.10 -0.32 -0.04 2.40 1.84 3h1kR1 GLN 186 HG3 -0.06 0.00 -0.02 -0.04 2.39 2.27 3h1kR1 GLN 186 HE21 -0.08 0.02 0.06 -0.04 6.97 6.94 3h1kR1 GLN 186 HE22 -0.06 -0.05 0.08 -0.04 7.69 7.62 3h1kR1 PHE 187 H -0.01 0.22 0.24 -0.55 8.34 8.23 3h1kR1 PHE 187 HA -0.12 0.19 1.04 -0.75 4.62 4.97 3h1kR1 PHE 187 HB2 -0.10 -0.04 0.04 -0.04 3.15 3.01 3h1kR1 PHE 187 HB3 -0.10 0.02 0.02 -0.04 3.06 2.97 3h1kR1 PHE 187 HD2 -0.16 0.09 0.03 -0.04 7.28 7.20 3h1kR1 PHE 187 HE2 -0.30 -0.05 -0.08 -0.04 7.38 6.91 3h1kR1 PHE 187 HZ -0.21 0.01 -0.09 -0.04 7.32 6.99 3h1kR1 VAL 188 H 0.18 0.57 0.17 -0.55 8.24 8.62 3h1kR1 VAL 188 HA 0.03 0.06 0.63 -0.75 4.13 4.09 3h1kR1 VAL 188 HB -0.00 -0.02 -0.02 -0.04 2.12 2.03 3h1kR1 VAL 188 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 3h1kR1 VAL 188 HG23 -0.01 -0.04 -0.20 -0.04 0.95 0.65 3h1kR1 GLY 189 H -0.00 0.14 0.12 -0.55 8.43 8.14 3h1kR1 GLY 189 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 3h1kR1 GLY 189 HA3 -0.01 0.10 0.62 -0.51 4.01 4.21 3h1kR1 ASP 190 H -0.01 0.16 0.12 -0.55 8.40 8.12 3h1kR1 ASP 190 HA -0.06 0.25 0.82 -0.75 4.63 4.88 3h1kR1 ASP 190 HB2 0.00 0.06 0.20 -0.04 2.71 2.93 3h1kR1 ASP 190 HB3 -0.02 0.00 0.05 -0.04 2.70 2.70 3h1kR1 ASP 191 H -0.03 0.01 -0.27 -0.55 8.40 7.56 3h1kR1 ASP 191 HA -0.04 0.15 0.27 -0.75 4.63 4.26 3h1kR1 ASP 191 HB2 0.04 -0.14 0.04 -0.04 2.71 2.61 3h1kR1 ASP 191 HB3 0.04 0.34 -0.11 -0.04 2.70 2.92 3h1kR1 LEU 192 H -0.03 0.19 0.05 -0.55 8.37 8.03 3h1kR1 LEU 192 HA -0.07 0.23 1.01 -0.75 4.35 4.77 3h1kR1 LEU 192 HB2 -0.01 0.67 0.26 -0.04 1.64 2.51 3h1kR1 LEU 192 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.51 3h1kR1 LEU 192 HG -0.01 -0.16 -0.34 -0.04 1.64 1.09 3h1kR1 LEU 192 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 3h1kR1 LEU 192 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 3h1kR1 VAL 193 H -0.14 0.39 0.26 -0.55 8.24 8.20 3h1kR1 VAL 193 HA -0.18 0.13 0.90 -0.75 4.13 4.22 3h1kR1 VAL 193 HB -0.28 0.00 -0.10 -0.04 2.12 1.70 3h1kR1 VAL 193 HG13 -0.30 0.09 0.02 -0.04 0.97 0.74 3h1kR1 VAL 193 HG23 -0.42 0.08 -0.07 -0.04 0.95 0.50 3h1kR1 VAL 194 H -0.19 0.29 0.07 -0.55 8.24 7.86 3h1kR1 VAL 194 HA -0.16 0.22 1.05 -0.75 4.13 4.48 3h1kR1 VAL 194 HB -0.09 -0.05 -0.02 -0.04 2.12 1.93 3h1kR1 VAL 194 HG13 -0.05 -0.00 -0.34 -0.04 0.97 0.54 3h1kR1 VAL 194 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 3h1kR1 VAL 195 H -0.24 0.63 0.23 -0.55 8.24 8.30 3h1kR1 VAL 195 HA -0.17 0.18 1.06 -0.75 4.13 4.45 3h1kR1 VAL 195 HB -0.79 0.03 0.21 -0.04 2.12 1.52 3h1kR1 VAL 195 HG13 -0.98 0.03 -0.12 -0.04 0.97 -0.13 3h1kR1 VAL 195 HG23 -0.51 -0.01 -0.17 -0.04 0.95 0.22 3h1kR1 GLY 196 H -0.01 0.20 0.05 -0.55 8.43 8.13 3h1kR1 GLY 196 HA2 0.29 0.11 0.16 -0.51 4.01 4.05 3h1kR1 GLY 196 HA3 0.16 0.14 0.49 -0.51 4.01 4.29