============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 13.213 -4.249 2.073 -99.200 -91.000 PHE 10 1.000 8.272 5.766 1.586 -99.200 -91.000 HIS 11 0.900 7.591 -0.695 -5.352 -99.200 -91.000 PHE 13 1.000 10.509 -0.915 5.728 -99.200 -91.000 TYR 17 0.840 4.945 -3.023 8.839 -99.200 -91.000 TYR 21 0.840 0.621 -7.457 8.147 -99.200 -91.000 PHE 30 1.000 2.935 -12.054 2.026 -99.200 -91.000 HIS 32 0.900 -6.038 -14.814 -2.794 -99.200 -91.000 HIS 33 0.900 -4.229 -8.672 1.430 -99.200 -91.000 PHE 40 1.000 4.281 -0.431 -8.941 -99.200 -91.000 TYR 43 0.840 10.358 -2.213 -10.537 -99.200 -91.000 PHE 49 1.000 9.697 11.646 3.192 -99.200 -91.000 HIS 50 0.900 8.343 16.449 -1.155 -99.200 -91.000 PHE 56 1.000 1.490 7.164 -4.968 -99.200 -91.000 TYR 60 0.840 -1.129 2.254 -7.343 -99.200 -91.000 TYR 63 0.840 -0.856 2.765 -13.756 -99.200 -91.000 TYR 85 0.840 6.896 2.474 6.013 -99.200 -91.000 TYR 94 0.840 8.774 13.936 7.520 -99.200 -91.000 PHE 100 1.000 -6.224 8.271 6.912 -99.200 -91.000 PHE 103 1.000 -8.662 9.861 -1.229 -99.200 -91.000 HIS 107 0.900 -6.707 22.494 5.527 -99.200 -91.000 HIS 108 0.900 -4.391 28.047 1.456 -99.200 -91.000 HIS 109 0.900 -2.067 20.073 -1.812 -99.200 -91.000 HIS 110 0.900 0.231 25.190 3.981 -99.200 -91.000 HIS 111 0.900 4.066 28.796 0.528 -99.200 -91.000 HIS 112 0.900 4.975 21.257 2.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA11 MET 1 HA -0.01 -0.02 0.15 -0.75 4.52 3.88 2keyA11 MET 1 HB2 -0.01 -0.06 0.00 -0.04 2.15 2.05 2keyA11 MET 1 HB3 -0.01 0.01 0.03 -0.04 2.03 2.02 2keyA11 MET 1 HG2 -0.00 0.00 -0.05 -0.04 2.63 2.54 2keyA11 MET 1 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.49 2keyA11 MET 1 HE3 -0.01 0.00 -0.06 -0.04 2.10 2.00 2keyA11 ASN 2 H -0.01 0.19 0.01 -0.55 8.53 8.17 2keyA11 ASN 2 HA -0.02 0.07 0.55 -0.75 4.76 4.61 2keyA11 ASN 2 HB2 -0.01 0.14 -0.14 -0.04 2.88 2.82 2keyA11 ASN 2 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.76 2keyA11 ASN 2 HD21 -0.01 0.11 0.04 -0.04 7.03 7.13 2keyA11 ASN 2 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 2keyA11 ASN 3 H -0.02 0.19 -0.00 -0.55 8.53 8.14 2keyA11 ASN 3 HA -0.02 0.26 0.90 -0.75 4.76 5.15 2keyA11 ASN 3 HB2 -0.00 0.02 0.01 -0.04 2.88 2.87 2keyA11 ASN 3 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 2keyA11 ASN 3 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2keyA11 ASN 3 HD22 0.02 0.02 -0.04 -0.04 7.74 7.69 2keyA11 PRO 4 HA -0.20 0.06 0.39 -0.51 4.44 4.18 2keyA11 PRO 4 HB2 -0.20 -0.01 0.17 -0.04 2.28 2.19 2keyA11 PRO 4 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 2keyA11 PRO 4 HG2 0.06 0.03 0.05 -0.04 2.03 2.12 2keyA11 PRO 4 HG3 0.01 0.07 -0.05 -0.04 2.03 2.02 2keyA11 PRO 4 HD2 -0.06 0.08 0.07 -0.04 3.68 3.74 2keyA11 PRO 4 HD3 -0.03 0.56 0.04 -0.04 3.65 4.18 2keyA11 SER 5 H -0.19 0.43 0.28 -0.55 8.46 8.44 2keyA11 SER 5 HA -0.19 0.23 0.85 -0.75 4.49 4.63 2keyA11 SER 5 HB2 -0.06 -0.00 0.18 -0.04 3.95 4.03 2keyA11 SER 5 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 2keyA11 ASP 6 H -0.67 0.07 -0.43 -0.55 8.40 6.82 2keyA11 ASP 6 HA -0.14 0.14 0.29 -0.75 4.63 4.17 2keyA11 ASP 6 HB2 -0.17 -0.03 0.06 -0.04 2.71 2.52 2keyA11 ASP 6 HB3 -0.14 0.02 -0.03 -0.04 2.70 2.51 2keyA11 PHE 7 H -0.75 0.15 -0.64 -0.55 8.34 6.54 2keyA11 PHE 7 HA 0.02 0.19 0.86 -0.75 4.62 4.92 2keyA11 PHE 7 HB2 0.01 -0.13 -0.13 -0.04 3.15 2.85 2keyA11 PHE 7 HB3 -0.01 0.09 -0.07 -0.04 3.06 3.03 2keyA11 PHE 7 HD2 0.07 0.01 -0.17 -0.04 7.28 7.15 2keyA11 PHE 7 HE2 -0.42 0.01 0.01 -0.04 7.38 6.95 2keyA11 PHE 7 HZ -0.23 0.01 0.05 -0.04 7.32 7.11 2keyA11 LYS 8 H 0.13 0.28 0.17 -0.55 8.42 8.45 2keyA11 LYS 8 HA 0.02 0.22 0.72 -0.75 4.32 4.53 2keyA11 LYS 8 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 2keyA11 LYS 8 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 2keyA11 LYS 8 HG2 0.07 0.12 0.20 -0.04 1.46 1.82 2keyA11 LYS 8 HG3 0.08 -0.12 -0.08 -0.04 1.46 1.30 2keyA11 LYS 8 HD2 0.04 -0.05 0.00 -0.04 1.69 1.65 2keyA11 LYS 8 HD3 0.04 0.04 0.01 -0.04 1.68 1.72 2keyA11 LYS 8 HE2 0.05 0.09 -0.04 -0.04 2.99 3.05 2keyA11 LYS 8 HE3 0.06 -0.13 -0.03 -0.04 2.99 2.85 2keyA11 SER 9 H 0.13 0.06 -0.06 -0.55 8.46 8.04 2keyA11 SER 9 HA 0.17 0.14 0.52 -0.75 4.49 4.56 2keyA11 SER 9 HB2 -0.05 -0.18 -0.18 -0.04 3.95 3.51 2keyA11 SER 9 HB3 0.11 -0.08 -0.14 -0.04 3.93 3.78 2keyA11 PHE 10 H 0.46 0.28 0.18 -0.55 8.34 8.70 2keyA11 PHE 10 HA -0.03 0.18 0.39 -0.75 4.62 4.40 2keyA11 PHE 10 HB2 0.05 0.03 0.16 -0.04 3.15 3.36 2keyA11 PHE 10 HB3 0.07 0.03 -0.00 -0.04 3.06 3.12 2keyA11 PHE 10 HD2 0.18 0.04 0.11 -0.04 7.28 7.56 2keyA11 PHE 10 HE2 0.19 0.03 0.08 -0.04 7.38 7.64 2keyA11 PHE 10 HZ 0.37 0.01 0.09 -0.04 7.32 7.75 2keyA11 HIS 11 H 0.30 0.14 -0.03 -0.55 8.41 8.27 2keyA11 HIS 11 HA 0.09 0.10 0.31 -0.75 4.63 4.37 2keyA11 HIS 11 HB2 0.05 0.08 0.03 -0.04 3.26 3.38 2keyA11 HIS 11 HB3 0.10 -0.03 0.06 -0.04 3.20 3.29 2keyA11 HIS 11 HD2 0.18 0.00 -0.32 -0.04 6.97 6.79 2keyA11 HIS 11 HE1 0.47 0.08 0.05 -0.04 7.75 8.30 2keyA11 ASP 12 H -0.23 -0.05 -0.72 -0.55 8.40 6.85 2keyA11 ASP 12 HA -0.32 0.16 0.52 -0.75 4.63 4.23 2keyA11 ASP 12 HB2 -0.15 -0.02 -0.07 -0.04 2.71 2.44 2keyA11 ASP 12 HB3 -0.29 0.10 -0.13 -0.04 2.70 2.34 2keyA11 PHE 13 H -0.02 0.54 -0.12 -0.55 8.34 8.19 2keyA11 PHE 13 HA -0.31 0.10 0.40 -0.75 4.62 4.06 2keyA11 PHE 13 HB2 -0.08 0.14 0.00 -0.04 3.15 3.17 2keyA11 PHE 13 HB3 -0.45 -0.03 0.11 -0.04 3.06 2.65 2keyA11 PHE 13 HD2 -0.24 0.04 -0.12 -0.04 7.28 6.92 2keyA11 PHE 13 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.30 2keyA11 PHE 13 HZ 0.07 0.02 -0.03 -0.04 7.32 7.34 2keyA11 VAL 14 H 0.01 0.65 -0.09 -0.55 8.24 8.27 2keyA11 VAL 14 HA 0.15 0.03 0.34 -0.75 4.13 3.91 2keyA11 VAL 14 HB 0.11 0.04 0.00 -0.04 2.12 2.23 2keyA11 VAL 14 HG13 0.20 -0.02 -0.26 -0.04 0.97 0.84 2keyA11 VAL 14 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 2keyA11 ALA 15 H -0.07 0.26 -0.60 -0.55 8.40 7.44 2keyA11 ALA 15 HA 0.06 0.01 0.30 -0.75 4.34 3.96 2keyA11 ALA 15 HB3 -0.07 0.07 0.06 -0.04 1.41 1.43 2keyA11 SER 16 H -0.28 0.34 -0.33 -0.55 8.46 7.64 2keyA11 SER 16 HA -0.09 0.09 0.65 -0.75 4.49 4.39 2keyA11 SER 16 HB2 -0.34 -0.00 0.08 -0.04 3.95 3.65 2keyA11 SER 16 HB3 -0.22 0.12 0.13 -0.04 3.93 3.92 2keyA11 TYR 17 H -0.07 0.56 -0.00 -0.55 8.29 8.22 2keyA11 TYR 17 HA -0.07 0.06 0.43 -0.75 4.56 4.23 2keyA11 TYR 17 HB2 -0.04 0.04 0.05 -0.04 3.06 3.07 2keyA11 TYR 17 HB3 0.08 -0.00 0.12 -0.04 2.98 3.14 2keyA11 TYR 17 HD2 0.22 0.01 -0.08 -0.04 7.15 7.27 2keyA11 TYR 17 HE2 0.18 0.01 -0.07 -0.04 6.85 6.93 2keyA11 MET 18 H 0.08 0.78 -0.10 -0.55 8.47 8.69 2keyA11 MET 18 HA -0.46 0.03 0.46 -0.75 4.52 3.80 2keyA11 MET 18 HB2 0.13 0.02 0.07 -0.04 2.15 2.33 2keyA11 MET 18 HB3 0.13 0.07 0.07 -0.04 2.03 2.26 2keyA11 MET 18 HG2 0.11 -0.01 -0.21 -0.04 2.63 2.48 2keyA11 MET 18 HG3 -0.22 -0.03 0.00 -0.04 2.56 2.28 2keyA11 MET 18 HE3 0.15 0.00 -0.02 -0.04 2.10 2.19 2keyA11 LYS 19 H -0.16 0.33 -0.35 -0.55 8.42 7.69 2keyA11 LYS 19 HA -1.15 -0.04 0.32 -0.75 4.32 2.70 2keyA11 LYS 19 HB2 -0.07 0.07 0.17 -0.04 1.87 2.00 2keyA11 LYS 19 HB3 -0.17 0.21 0.19 -0.04 1.79 1.98 2keyA11 LYS 19 HG2 -0.25 0.02 -0.19 -0.04 1.46 1.00 2keyA11 LYS 19 HG3 -0.36 -0.07 0.01 -0.04 1.46 1.01 2keyA11 LYS 19 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2keyA11 LYS 19 HD3 -0.06 0.02 0.00 -0.04 1.68 1.60 2keyA11 LYS 19 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.85 2keyA11 LYS 19 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2keyA11 THR 20 H -0.29 0.39 -0.48 -0.55 8.28 7.35 2keyA11 THR 20 HA -0.17 0.02 0.36 -0.75 4.39 3.84 2keyA11 THR 20 HB -0.29 0.20 0.20 -0.04 4.32 4.38 2keyA11 THR 20 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.04 2keyA11 TYR 21 H -0.42 0.41 -0.10 -0.55 8.29 7.63 2keyA11 TYR 21 HA -0.14 0.14 0.71 -0.75 4.56 4.52 2keyA11 TYR 21 HB2 -0.11 -0.04 0.12 -0.04 3.06 2.98 2keyA11 TYR 21 HB3 -0.22 0.00 0.07 -0.04 2.98 2.80 2keyA11 TYR 21 HD2 -0.28 0.01 -0.12 -0.04 7.15 6.71 2keyA11 TYR 21 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 2keyA11 SER 22 H -0.65 0.43 -0.31 -0.55 8.46 7.39 2keyA11 SER 22 HA -0.20 -0.00 0.43 -0.75 4.49 3.96 2keyA11 SER 22 HB2 -0.97 0.12 0.08 -0.04 3.95 3.15 2keyA11 SER 22 HB3 -0.61 -0.11 0.03 -0.04 3.93 3.21 2keyA11 ARG 23 H -0.21 0.28 -0.69 -0.55 8.46 7.29 2keyA11 ARG 23 HA -0.12 0.04 0.44 -0.75 4.34 3.95 2keyA11 ARG 23 HB2 -0.08 0.08 0.07 -0.04 1.90 1.93 2keyA11 ARG 23 HB3 -0.07 -0.06 0.07 -0.04 1.80 1.70 2keyA11 ARG 23 HG2 -0.11 -0.09 0.05 -0.04 1.67 1.47 2keyA11 ARG 23 HG3 -0.17 0.23 0.10 -0.04 1.67 1.78 2keyA11 ARG 23 HD2 -0.09 -0.07 0.05 -0.04 3.22 3.07 2keyA11 ARG 23 HD3 -0.08 0.14 0.13 -0.04 3.22 3.37 2keyA11 ARG 24 H -0.04 0.38 -0.41 -0.55 8.46 7.83 2keyA11 ARG 24 HA -0.01 0.14 0.74 -0.75 4.34 4.45 2keyA11 ARG 24 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 2keyA11 ARG 24 HB3 0.00 -0.03 0.05 -0.04 1.80 1.79 2keyA11 ARG 24 HG2 0.05 0.53 0.16 -0.04 1.67 2.37 2keyA11 ARG 24 HG3 0.04 -0.08 -0.19 -0.04 1.67 1.40 2keyA11 ARG 24 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 2keyA11 ARG 24 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 2keyA11 LEU 25 H -0.04 0.42 -0.53 -0.55 8.37 7.68 2keyA11 LEU 25 HA 0.03 0.11 0.86 -0.75 4.35 4.59 2keyA11 LEU 25 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 2keyA11 LEU 25 HB3 0.07 -0.02 0.11 -0.04 1.64 1.75 2keyA11 LEU 25 HG 0.07 -0.05 0.03 -0.04 1.64 1.66 2keyA11 LEU 25 HD13 0.09 0.04 -0.26 -0.04 0.93 0.75 2keyA11 LEU 25 HD23 0.14 -0.03 -0.10 -0.04 0.89 0.86 2keyA11 GLU 26 H 0.04 0.06 0.16 -0.55 8.60 8.32 2keyA11 GLU 26 HA 0.03 0.25 0.80 -0.75 4.29 4.62 2keyA11 GLU 26 HB2 0.04 0.10 0.17 -0.04 2.09 2.36 2keyA11 GLU 26 HB3 0.06 -0.30 0.05 -0.04 1.99 1.76 2keyA11 GLU 26 HG2 0.02 0.14 0.10 -0.04 2.34 2.57 2keyA11 GLU 26 HG3 0.03 0.06 0.07 -0.04 2.34 2.45 2keyA11 ILE 27 H 0.06 0.22 0.17 -0.55 8.25 8.15 2keyA11 ILE 27 HA 0.19 0.18 0.43 -0.75 4.18 4.23 2keyA11 ILE 27 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 2keyA11 ILE 27 HG12 0.07 0.08 0.02 -0.04 1.49 1.62 2keyA11 ILE 27 HG13 0.04 0.01 0.10 -0.04 1.21 1.32 2keyA11 ILE 27 HG23 0.12 0.01 -0.03 -0.04 0.93 0.99 2keyA11 ILE 27 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 2keyA11 GLY 28 H 0.08 0.08 -0.14 -0.55 8.43 7.91 2keyA11 GLY 28 HA2 0.11 0.12 0.41 -0.51 4.01 4.14 2keyA11 GLY 28 HA3 0.10 0.09 0.26 -0.51 4.01 3.95 2keyA11 THR 29 H 0.10 0.06 -0.27 -0.55 8.28 7.63 2keyA11 THR 29 HA 0.06 0.08 0.36 -0.75 4.39 4.13 2keyA11 THR 29 HB 0.13 0.12 0.07 -0.04 4.32 4.60 2keyA11 THR 29 HG23 0.12 0.02 0.01 -0.04 1.22 1.32 2keyA11 PHE 30 H 0.25 0.35 -0.35 -0.55 8.34 8.03 2keyA11 PHE 30 HA 0.11 0.08 0.46 -0.75 4.62 4.51 2keyA11 PHE 30 HB2 -0.01 0.10 0.06 -0.04 3.15 3.25 2keyA11 PHE 30 HB3 0.01 0.07 0.20 -0.04 3.06 3.30 2keyA11 PHE 30 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.18 2keyA11 PHE 30 HE2 -0.08 -0.01 -0.08 -0.04 7.38 7.16 2keyA11 PHE 30 HZ -0.08 0.12 0.02 -0.04 7.32 7.34 2keyA11 ARG 31 H 0.08 0.84 0.04 -0.55 8.46 8.87 2keyA11 ARG 31 HA -0.39 -0.03 0.29 -0.75 4.34 3.45 2keyA11 ARG 31 HB2 -0.13 -0.04 0.06 -0.04 1.90 1.76 2keyA11 ARG 31 HB3 -0.08 0.03 0.10 -0.04 1.80 1.81 2keyA11 ARG 31 HG2 0.06 0.13 0.20 -0.04 1.67 2.02 2keyA11 ARG 31 HG3 -0.03 0.07 -0.09 -0.04 1.67 1.58 2keyA11 ARG 31 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.10 2keyA11 ARG 31 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2keyA11 HIS 32 H 0.13 0.39 -0.57 -0.55 8.41 7.81 2keyA11 HIS 32 HA -0.09 0.06 0.55 -0.75 4.63 4.39 2keyA11 HIS 32 HB2 -0.09 0.16 0.09 -0.04 3.26 3.39 2keyA11 HIS 32 HB3 -0.21 -0.03 0.02 -0.04 3.20 2.94 2keyA11 HIS 32 HD2 -0.08 -0.02 0.04 -0.04 6.97 6.87 2keyA11 HIS 32 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 2keyA11 HIS 33 H 0.06 0.51 -0.21 -0.55 8.41 8.23 2keyA11 HIS 33 HA 0.03 0.14 0.85 -0.75 4.63 4.89 2keyA11 HIS 33 HB2 0.05 0.17 0.15 -0.04 3.26 3.59 2keyA11 HIS 33 HB3 0.07 -0.07 0.05 -0.04 3.20 3.21 2keyA11 HIS 33 HD2 0.08 -0.02 -0.03 -0.04 6.97 6.95 2keyA11 HIS 33 HE1 0.09 -0.03 -0.02 -0.04 7.75 7.75 2keyA11 LYS 34 H -0.16 0.29 -0.01 -0.55 8.42 7.97 2keyA11 LYS 34 HA -0.18 0.05 0.36 -0.75 4.32 3.79 2keyA11 LYS 34 HB2 -1.18 0.14 -0.14 -0.04 1.87 0.65 2keyA11 LYS 34 HB3 -0.47 -0.01 0.05 -0.04 1.79 1.32 2keyA11 LYS 34 HG2 -0.36 -0.02 0.04 -0.04 1.46 1.08 2keyA11 LYS 34 HG3 -0.98 0.03 -0.06 -0.04 1.46 0.41 2keyA11 LYS 34 HD2 -0.24 0.02 -0.10 -0.04 1.69 1.33 2keyA11 LYS 34 HD3 -0.16 -0.10 -0.04 -0.04 1.68 1.34 2keyA11 LYS 34 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2keyA11 LYS 34 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 2keyA11 SER 35 H -0.12 0.44 -0.25 -0.55 8.46 7.98 2keyA11 SER 35 HA -0.09 0.05 0.42 -0.75 4.49 4.12 2keyA11 SER 35 HB2 -0.08 -0.01 -0.01 -0.04 3.95 3.80 2keyA11 SER 35 HB3 -0.14 0.05 0.11 -0.04 3.93 3.91 2keyA11 CYS 36 H -0.02 0.22 -0.37 -0.55 8.50 7.78 2keyA11 CYS 36 HA 0.04 0.10 0.45 -0.75 4.58 4.41 2keyA11 CYS 36 HB2 0.06 0.16 0.09 -0.04 2.97 3.24 2keyA11 CYS 36 HB3 0.08 -0.02 -0.01 -0.04 2.97 2.97 2keyA11 MET 37 H 0.03 0.25 -0.22 -0.55 8.47 7.98 2keyA11 MET 37 HA 0.13 0.02 0.33 -0.75 4.52 4.25 2keyA11 MET 37 HB2 -0.02 0.15 0.12 -0.04 2.15 2.36 2keyA11 MET 37 HB3 0.06 -0.02 -0.02 -0.04 2.03 2.00 2keyA11 MET 37 HG2 0.09 -0.04 -0.00 -0.04 2.63 2.64 2keyA11 MET 37 HG3 0.06 0.11 0.07 -0.04 2.56 2.76 2keyA11 MET 37 HE3 0.12 0.00 -0.13 -0.04 2.10 2.05 2keyA11 ARG 38 H -0.02 0.60 -0.22 -0.55 8.46 8.27 2keyA11 ARG 38 HA -0.02 -0.03 0.46 -0.75 4.34 3.99 2keyA11 ARG 38 HB2 -0.05 0.06 0.20 -0.04 1.90 2.08 2keyA11 ARG 38 HB3 -0.03 0.00 -0.04 -0.04 1.80 1.69 2keyA11 ARG 38 HG2 -0.07 0.03 0.01 -0.04 1.67 1.59 2keyA11 ARG 38 HG3 -0.06 -0.04 -0.01 -0.04 1.67 1.52 2keyA11 ARG 38 HD2 -0.04 0.03 0.05 -0.04 3.22 3.22 2keyA11 ARG 38 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 2keyA11 LYS 39 H 0.03 0.46 -0.22 -0.55 8.42 8.14 2keyA11 LYS 39 HA 0.02 0.03 0.42 -0.75 4.32 4.04 2keyA11 LYS 39 HB2 0.02 0.02 0.13 -0.04 1.87 1.99 2keyA11 LYS 39 HB3 0.08 0.05 0.20 -0.04 1.79 2.08 2keyA11 LYS 39 HG2 0.09 0.01 -0.22 -0.04 1.46 1.30 2keyA11 LYS 39 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2keyA11 LYS 39 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2keyA11 LYS 39 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2keyA11 LYS 39 HE2 0.07 0.00 0.04 -0.04 2.99 3.06 2keyA11 LYS 39 HE3 0.10 -0.02 -0.04 -0.04 2.99 3.00 2keyA11 PHE 40 H 0.20 0.57 -0.05 -0.55 8.34 8.51 2keyA11 PHE 40 HA 0.06 0.02 0.49 -0.75 4.62 4.43 2keyA11 PHE 40 HB2 0.08 -0.03 0.07 -0.04 3.15 3.23 2keyA11 PHE 40 HB3 -0.02 0.01 -0.02 -0.04 3.06 3.00 2keyA11 PHE 40 HD2 -0.20 0.04 -0.09 -0.04 7.28 6.99 2keyA11 PHE 40 HE2 -0.34 -0.08 -0.00 -0.04 7.38 6.92 2keyA11 PHE 40 HZ -0.04 -0.08 0.01 -0.04 7.32 7.17 2keyA11 LYS 41 H 0.05 0.25 -0.56 -0.55 8.42 7.61 2keyA11 LYS 41 HA -0.13 -0.01 0.36 -0.75 4.32 3.79 2keyA11 LYS 41 HB2 -0.52 0.16 -0.03 -0.04 1.87 1.44 2keyA11 LYS 41 HB3 -0.47 -0.01 -0.01 -0.04 1.79 1.26 2keyA11 LYS 41 HG2 -0.09 0.07 0.03 -0.04 1.46 1.43 2keyA11 LYS 41 HG3 -0.08 0.24 -0.35 -0.04 1.46 1.23 2keyA11 LYS 41 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.52 2keyA11 LYS 41 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2keyA11 LYS 41 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 2keyA11 LYS 41 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.97 2keyA11 GLU 42 H -0.11 0.11 0.10 -0.55 8.60 8.16 2keyA11 GLU 42 HA 0.05 -0.02 0.62 -0.75 4.29 4.19 2keyA11 GLU 42 HB2 -0.12 -0.05 -0.03 -0.04 2.09 1.85 2keyA11 GLU 42 HB3 -0.07 0.02 0.05 -0.04 1.99 1.94 2keyA11 GLU 42 HG2 -0.08 0.00 0.12 -0.04 2.34 2.34 2keyA11 GLU 42 HG3 -0.07 0.05 -0.03 -0.04 2.34 2.24 2keyA11 TYR 43 H -0.00 -0.06 0.01 -0.55 8.29 7.69 2keyA11 TYR 43 HA 0.04 0.29 0.94 -0.75 4.56 5.07 2keyA11 TYR 43 HB2 0.12 -0.17 0.25 -0.04 3.06 3.22 2keyA11 TYR 43 HB3 0.05 -0.00 0.08 -0.04 2.98 3.07 2keyA11 TYR 43 HD2 0.14 -0.08 0.02 -0.04 7.15 7.19 2keyA11 TYR 43 HE2 -0.26 -0.01 0.03 -0.04 6.85 6.56 2keyA11 CYS 44 H 0.22 0.07 0.22 -0.55 8.50 8.46 2keyA11 CYS 44 HA 0.10 0.09 0.57 -0.75 4.58 4.59 2keyA11 CYS 44 HB2 0.08 -0.01 0.05 -0.04 2.97 3.05 2keyA11 CYS 44 HB3 0.10 0.27 0.02 -0.04 2.97 3.31 2keyA11 GLU 45 H 0.15 0.22 0.26 -0.55 8.60 8.68 2keyA11 GLU 45 HA 0.12 0.01 0.48 -0.75 4.29 4.15 2keyA11 GLU 45 HB2 0.08 -0.09 0.16 -0.04 2.09 2.20 2keyA11 GLU 45 HB3 0.07 0.16 -0.08 -0.04 1.99 2.10 2keyA11 GLU 45 HG2 0.05 -0.05 -0.15 -0.04 2.34 2.15 2keyA11 GLU 45 HG3 0.05 0.05 -0.17 -0.04 2.34 2.22 2keyA11 GLY 46 H 0.11 0.23 0.05 -0.55 8.43 8.28 2keyA11 GLY 46 HA2 0.10 0.12 0.37 -0.51 4.01 4.09 2keyA11 GLY 46 HA3 0.22 0.02 0.58 -0.51 4.01 4.33 2keyA11 LEU 47 H 0.14 0.11 0.17 -0.55 8.37 8.24 2keyA11 LEU 47 HA -0.02 0.24 0.94 -0.75 4.35 4.75 2keyA11 LEU 47 HB2 -0.13 -0.01 0.13 -0.04 1.64 1.59 2keyA11 LEU 47 HB3 0.04 0.06 0.06 -0.04 1.64 1.76 2keyA11 LEU 47 HG -0.19 0.06 -0.03 -0.04 1.64 1.45 2keyA11 LEU 47 HD13 0.06 -0.02 0.07 -0.04 0.93 1.01 2keyA11 LEU 47 HD23 -0.65 -0.01 -0.35 -0.04 0.89 -0.16 2keyA11 GLN 48 H -0.19 0.14 0.19 -0.55 8.47 8.06 2keyA11 GLN 48 HA -0.29 0.26 0.95 -0.75 4.36 4.53 2keyA11 GLN 48 HB2 -0.21 0.06 0.10 -0.04 2.15 2.06 2keyA11 GLN 48 HB3 -0.41 -0.14 0.18 -0.04 2.02 1.61 2keyA11 GLN 48 HG2 0.05 0.08 0.03 -0.04 2.40 2.52 2keyA11 GLN 48 HG3 0.46 0.06 0.09 -0.04 2.39 2.96 2keyA11 GLN 48 HE21 0.13 -0.13 -0.14 -0.04 6.97 6.79 2keyA11 GLN 48 HE22 0.22 0.16 -0.04 -0.04 7.69 7.98 2keyA11 PHE 49 H -0.15 0.26 0.19 -0.55 8.34 8.09 2keyA11 PHE 49 HA -0.49 0.10 0.40 -0.75 4.62 3.87 2keyA11 PHE 49 HB2 -0.00 0.08 0.08 -0.04 3.15 3.27 2keyA11 PHE 49 HB3 0.09 0.04 0.15 -0.04 3.06 3.31 2keyA11 PHE 49 HD2 0.18 0.02 -0.04 -0.04 7.28 7.40 2keyA11 PHE 49 HE2 -0.17 0.06 0.00 -0.04 7.38 7.24 2keyA11 PHE 49 HZ -0.25 0.06 0.01 -0.04 7.32 7.10 2keyA11 HIS 50 H -0.97 0.03 -0.25 -0.55 8.41 6.68 2keyA11 HIS 50 HA -0.23 0.14 0.33 -0.75 4.63 4.12 2keyA11 HIS 50 HB2 -0.74 0.01 0.08 -0.04 3.26 2.58 2keyA11 HIS 50 HB3 -0.39 -0.05 -0.01 -0.04 3.20 2.71 2keyA11 HIS 50 HD2 -0.11 -0.02 -0.16 -0.04 6.97 6.64 2keyA11 HIS 50 HE1 -0.09 0.01 0.02 -0.04 7.75 7.65 2keyA11 GLU 51 H -0.26 0.25 -0.44 -0.55 8.60 7.60 2keyA11 GLU 51 HA -0.08 0.21 0.77 -0.75 4.29 4.44 2keyA11 GLU 51 HB2 -0.21 -0.01 0.08 -0.04 2.09 1.90 2keyA11 GLU 51 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 2keyA11 GLU 51 HG2 0.04 0.09 -0.07 -0.04 2.34 2.35 2keyA11 GLU 51 HG3 -0.04 -0.10 -0.10 -0.04 2.34 2.06 2keyA11 LEU 52 H -0.27 0.17 -0.25 -0.55 8.37 7.48 2keyA11 LEU 52 HA -0.43 -0.02 0.48 -0.75 4.35 3.62 2keyA11 LEU 52 HB2 -0.40 -0.03 0.10 -0.04 1.64 1.27 2keyA11 LEU 52 HB3 -0.12 0.07 0.26 -0.04 1.64 1.82 2keyA11 LEU 52 HG -0.13 -0.02 -0.03 -0.04 1.64 1.42 2keyA11 LEU 52 HD13 0.04 0.00 -0.14 -0.04 0.93 0.79 2keyA11 LEU 52 HD23 -0.55 -0.01 -0.08 -0.04 0.89 0.21 2keyA11 THR 53 H 0.09 0.24 0.38 -0.55 8.28 8.45 2keyA11 THR 53 HA 0.07 0.25 0.83 -0.75 4.39 4.78 2keyA11 THR 53 HB 0.11 -0.16 0.15 -0.04 4.32 4.38 2keyA11 THR 53 HG23 0.00 0.05 -0.26 -0.04 1.22 0.97 2keyA11 GLU 54 H 0.12 0.27 0.17 -0.55 8.60 8.61 2keyA11 GLU 54 HA 0.25 0.13 0.44 -0.75 4.29 4.35 2keyA11 GLU 54 HB2 0.08 0.18 0.04 -0.04 2.09 2.35 2keyA11 GLU 54 HB3 0.07 -0.03 0.20 -0.04 1.99 2.19 2keyA11 GLU 54 HG2 -0.30 -0.06 -0.13 -0.04 2.34 1.81 2keyA11 GLU 54 HG3 -0.27 -0.13 0.23 -0.04 2.34 2.12 2keyA11 ASP 55 H 0.08 0.15 -0.10 -0.55 8.40 7.99 2keyA11 ASP 55 HA -0.02 0.09 0.33 -0.75 4.63 4.28 2keyA11 ASP 55 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 2keyA11 ASP 55 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 2keyA11 PHE 56 H 0.22 0.11 -0.36 -0.55 8.34 7.75 2keyA11 PHE 56 HA 0.03 0.08 0.52 -0.75 4.62 4.50 2keyA11 PHE 56 HB2 -0.00 0.26 0.23 -0.04 3.15 3.61 2keyA11 PHE 56 HB3 0.03 0.01 0.28 -0.04 3.06 3.34 2keyA11 PHE 56 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.16 2keyA11 PHE 56 HE2 -0.16 0.01 -0.05 -0.04 7.38 7.13 2keyA11 PHE 56 HZ -0.33 0.01 -0.04 -0.04 7.32 6.91 2keyA11 LEU 57 H 0.32 0.55 0.03 -0.55 8.37 8.72 2keyA11 LEU 57 HA 0.21 0.02 0.38 -0.75 4.35 4.20 2keyA11 LEU 57 HB2 0.48 0.11 0.16 -0.04 1.64 2.34 2keyA11 LEU 57 HB3 0.50 0.01 -0.04 -0.04 1.64 2.06 2keyA11 LEU 57 HG 0.28 -0.01 -0.09 -0.04 1.64 1.78 2keyA11 LEU 57 HD13 0.21 0.00 -0.01 -0.04 0.93 1.09 2keyA11 LEU 57 HD23 0.37 0.02 -0.07 -0.04 0.89 1.16 2keyA11 ARG 58 H 0.12 0.69 -0.11 -0.55 8.46 8.62 2keyA11 ARG 58 HA 0.11 0.03 0.42 -0.75 4.34 4.14 2keyA11 ARG 58 HB2 -0.23 0.00 0.07 -0.04 1.90 1.70 2keyA11 ARG 58 HB3 -0.05 0.03 0.15 -0.04 1.80 1.88 2keyA11 ARG 58 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 2keyA11 ARG 58 HG3 -0.11 -0.00 -0.02 -0.04 1.67 1.50 2keyA11 ARG 58 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.12 2keyA11 ARG 58 HD3 -0.02 0.01 -0.33 -0.04 3.22 2.84 2keyA11 ASP 59 H -0.01 0.54 -0.17 -0.55 8.40 8.22 2keyA11 ASP 59 HA -0.00 0.03 0.45 -0.75 4.63 4.35 2keyA11 ASP 59 HB2 -0.02 0.05 0.18 -0.04 2.71 2.88 2keyA11 ASP 59 HB3 -0.10 0.05 0.22 -0.04 2.70 2.83 2keyA11 TYR 60 H -0.08 0.71 -0.06 -0.55 8.29 8.30 2keyA11 TYR 60 HA -0.13 0.02 0.40 -0.75 4.56 4.10 2keyA11 TYR 60 HB2 -0.76 0.04 0.09 -0.04 3.06 2.39 2keyA11 TYR 60 HB3 -0.23 0.04 0.05 -0.04 2.98 2.81 2keyA11 TYR 60 HD2 -0.16 0.00 -0.06 -0.04 7.15 6.89 2keyA11 TYR 60 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.65 2keyA11 LEU 61 H 0.06 0.51 -0.30 -0.55 8.37 8.10 2keyA11 LEU 61 HA -0.04 -0.01 0.46 -0.75 4.35 4.02 2keyA11 LEU 61 HB2 0.12 0.06 0.12 -0.04 1.64 1.90 2keyA11 LEU 61 HB3 0.07 0.21 0.20 -0.04 1.64 2.09 2keyA11 LEU 61 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 2keyA11 LEU 61 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 2keyA11 LEU 61 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.96 2keyA11 ILE 62 H 0.01 0.48 -0.14 -0.55 8.25 8.05 2keyA11 ILE 62 HA -0.01 0.02 0.40 -0.75 4.18 3.83 2keyA11 ILE 62 HB 0.03 0.13 0.21 -0.04 1.89 2.22 2keyA11 ILE 62 HG12 0.01 -0.05 0.06 -0.04 1.49 1.46 2keyA11 ILE 62 HG13 0.02 0.28 0.18 -0.04 1.21 1.64 2keyA11 ILE 62 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 2keyA11 ILE 62 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2keyA11 TYR 63 H 0.07 0.68 -0.03 -0.55 8.29 8.45 2keyA11 TYR 63 HA -0.06 -0.02 0.41 -0.75 4.56 4.14 2keyA11 TYR 63 HB2 -0.04 0.06 0.13 -0.04 3.06 3.17 2keyA11 TYR 63 HB3 -0.19 0.07 0.15 -0.04 2.98 2.96 2keyA11 TYR 63 HD2 -0.06 0.01 -0.06 -0.04 7.15 7.00 2keyA11 TYR 63 HE2 0.11 0.03 -0.03 -0.04 6.85 6.92 2keyA11 MET 64 H -0.17 0.59 -0.30 -0.55 8.47 8.04 2keyA11 MET 64 HA -0.21 0.02 0.43 -0.75 4.52 4.00 2keyA11 MET 64 HB2 -0.58 0.02 0.10 -0.04 2.15 1.65 2keyA11 MET 64 HB3 -0.23 0.09 0.16 -0.04 2.03 2.01 2keyA11 MET 64 HG2 -0.10 -0.03 -0.21 -0.04 2.63 2.24 2keyA11 MET 64 HG3 -0.13 -0.01 -0.01 -0.04 2.56 2.37 2keyA11 MET 64 HE3 -0.12 -0.01 -0.02 -0.04 2.10 1.91 2keyA11 LYS 65 H -0.10 0.61 -0.08 -0.55 8.42 8.30 2keyA11 LYS 65 HA -0.06 0.34 0.46 -0.75 4.32 4.31 2keyA11 LYS 65 HB2 -0.04 0.08 0.10 -0.04 1.87 1.97 2keyA11 LYS 65 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.80 2keyA11 LYS 65 HG2 -0.03 0.04 0.05 -0.04 1.46 1.48 2keyA11 LYS 65 HG3 -0.01 -0.11 -0.00 -0.04 1.46 1.29 2keyA11 LYS 65 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 2keyA11 LYS 65 HD3 -0.03 0.11 -0.07 -0.04 1.68 1.64 2keyA11 LYS 65 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2keyA11 LYS 65 HE3 -0.02 -0.06 0.05 -0.04 2.99 2.92 2keyA11 LYS 66 H -0.09 0.66 -0.06 -0.55 8.42 8.38 2keyA11 LYS 66 HA -0.06 0.13 0.57 -0.75 4.32 4.20 2keyA11 LYS 66 HB2 -0.04 -0.05 0.08 -0.04 1.87 1.81 2keyA11 LYS 66 HB3 -0.07 0.00 0.18 -0.04 1.79 1.86 2keyA11 LYS 66 HG2 -0.07 0.04 -0.22 -0.04 1.46 1.17 2keyA11 LYS 66 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.37 2keyA11 LYS 66 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2keyA11 LYS 66 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2keyA11 LYS 66 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2keyA11 LYS 66 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2keyA11 THR 67 H -0.23 0.22 0.18 -0.55 8.28 7.91 2keyA11 THR 67 HA -0.18 0.05 0.33 -0.75 4.39 3.83 2keyA11 THR 67 HB -1.05 0.14 0.19 -0.04 4.32 3.55 2keyA11 THR 67 HG23 -0.30 -0.01 -0.00 -0.04 1.22 0.87 2keyA11 LEU 68 H -0.30 0.46 0.06 -0.55 8.37 8.04 2keyA11 LEU 68 HA -0.12 0.11 0.63 -0.75 4.35 4.21 2keyA11 LEU 68 HB2 -0.14 0.19 0.20 -0.04 1.64 1.85 2keyA11 LEU 68 HB3 -0.07 -0.05 0.10 -0.04 1.64 1.58 2keyA11 LEU 68 HG -0.31 0.05 -0.09 -0.04 1.64 1.25 2keyA11 LEU 68 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.84 2keyA11 LEU 68 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2keyA11 CYS 69 H -0.12 -0.02 -0.94 -0.55 8.50 6.87 2keyA11 CYS 69 HA -0.06 0.26 0.28 -0.75 4.58 4.30 2keyA11 CYS 69 HB2 -0.05 0.10 -0.12 -0.04 2.97 2.86 2keyA11 CYS 69 HB3 -0.04 -0.12 0.17 -0.04 2.97 2.93 2keyA11 ASN 70 H -0.07 0.51 -0.07 -0.55 8.53 8.35 2keyA11 ASN 70 HA -0.03 0.14 0.88 -0.75 4.76 4.99 2keyA11 ASN 70 HB2 -0.06 0.06 -0.13 -0.04 2.88 2.71 2keyA11 ASN 70 HB3 -0.03 -0.14 -0.00 -0.04 2.79 2.57 2keyA11 ASN 70 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 2keyA11 ASN 70 HD22 -0.02 -0.10 -0.07 -0.04 7.74 7.51 2keyA11 ALA 71 H -0.02 0.10 0.16 -0.55 8.40 8.09 2keyA11 ALA 71 HA -0.02 0.26 0.69 -0.75 4.34 4.52 2keyA11 ALA 71 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2keyA11 ASP 72 H -0.01 0.25 0.19 -0.55 8.40 8.29 2keyA11 ASP 72 HA -0.00 0.12 0.43 -0.75 4.63 4.43 2keyA11 ASP 72 HB2 0.00 0.00 0.11 -0.04 2.71 2.79 2keyA11 ASP 72 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2keyA11 SER 73 H -0.00 0.10 -0.12 -0.55 8.46 7.90 2keyA11 SER 73 HA 0.00 0.12 0.40 -0.75 4.49 4.26 2keyA11 SER 73 HB2 0.00 0.02 -0.03 -0.04 3.95 3.91 2keyA11 SER 73 HB3 0.00 0.08 0.06 -0.04 3.93 4.03 2keyA11 THR 74 H -0.00 0.06 -0.51 -0.55 8.28 7.28 2keyA11 THR 74 HA 0.01 0.14 0.57 -0.75 4.39 4.35 2keyA11 THR 74 HB -0.01 0.12 0.06 -0.04 4.32 4.45 2keyA11 THR 74 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2keyA11 ALA 75 H -0.00 0.55 -0.04 -0.55 8.40 8.36 2keyA11 ALA 75 HA -0.00 0.03 0.32 -0.75 4.34 3.94 2keyA11 ALA 75 HB3 -0.02 0.03 0.04 -0.04 1.41 1.43 2keyA11 GLN 76 H 0.01 0.65 -0.18 -0.55 8.47 8.41 2keyA11 GLN 76 HA 0.02 -0.00 0.36 -0.75 4.36 3.98 2keyA11 GLN 76 HB2 0.01 0.13 0.07 -0.04 2.15 2.32 2keyA11 GLN 76 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.93 2keyA11 GLN 76 HG2 0.00 0.06 0.05 -0.04 2.40 2.48 2keyA11 GLN 76 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.31 2keyA11 GLN 76 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 2keyA11 GLN 76 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.53 2keyA11 ARG 77 H 0.04 0.28 -0.49 -0.55 8.46 7.74 2keyA11 ARG 77 HA 0.10 0.04 0.42 -0.75 4.34 4.15 2keyA11 ARG 77 HB2 0.06 0.23 0.21 -0.04 1.90 2.36 2keyA11 ARG 77 HB3 0.16 -0.01 -0.00 -0.04 1.80 1.90 2keyA11 ARG 77 HG2 0.05 0.00 0.04 -0.04 1.67 1.72 2keyA11 ARG 77 HG3 0.18 -0.03 0.04 -0.04 1.67 1.82 2keyA11 ARG 77 HD2 0.05 -0.12 -0.05 -0.04 3.22 3.07 2keyA11 ARG 77 HD3 0.03 0.28 0.16 -0.04 3.22 3.65 2keyA11 ASN 78 H 0.08 0.40 -0.11 -0.55 8.53 8.36 2keyA11 ASN 78 HA 0.14 0.06 0.41 -0.75 4.76 4.62 2keyA11 ASN 78 HB2 0.08 0.05 0.10 -0.04 2.88 3.08 2keyA11 ASN 78 HB3 0.11 0.08 0.11 -0.04 2.79 3.05 2keyA11 ASN 78 HD21 0.11 0.03 -0.05 -0.04 7.03 7.08 2keyA11 ASN 78 HD22 0.27 -0.01 -0.07 -0.04 7.74 7.89 2keyA11 LEU 79 H 0.11 0.75 -0.06 -0.55 8.37 8.62 2keyA11 LEU 79 HA 0.18 -0.01 0.42 -0.75 4.35 4.19 2keyA11 LEU 79 HB2 0.06 0.11 0.08 -0.04 1.64 1.85 2keyA11 LEU 79 HB3 0.10 -0.08 -0.01 -0.04 1.64 1.61 2keyA11 LEU 79 HG 0.11 0.18 -0.02 -0.04 1.64 1.87 2keyA11 LEU 79 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.84 2keyA11 LEU 79 HD23 0.29 -0.03 -0.06 -0.04 0.89 1.05 2keyA11 SER 80 H 0.08 0.46 -0.44 -0.55 8.46 8.01 2keyA11 SER 80 HA 0.04 -0.03 0.36 -0.75 4.49 4.11 2keyA11 SER 80 HB2 0.06 0.21 0.11 -0.04 3.95 4.30 2keyA11 SER 80 HB3 0.02 -0.08 0.06 -0.04 3.93 3.90 2keyA11 THR 81 H 0.12 0.38 -0.52 -0.55 8.28 7.70 2keyA11 THR 81 HA 0.14 0.08 0.35 -0.75 4.39 4.21 2keyA11 THR 81 HB 0.14 -0.05 -0.00 -0.04 4.32 4.37 2keyA11 THR 81 HG23 0.14 0.05 0.10 -0.04 1.22 1.47 2keyA11 ILE 82 H 0.13 0.33 -0.06 -0.55 8.25 8.10 2keyA11 ILE 82 HA 0.21 0.04 0.42 -0.75 4.18 4.10 2keyA11 ILE 82 HB 0.14 0.12 0.05 -0.04 1.89 2.15 2keyA11 ILE 82 HG12 0.13 -0.05 -0.05 -0.04 1.49 1.48 2keyA11 ILE 82 HG13 0.09 0.10 0.06 -0.04 1.21 1.42 2keyA11 ILE 82 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.92 2keyA11 ILE 82 HD13 0.01 0.00 -0.04 -0.04 0.88 0.82 2keyA11 LYS 83 H 0.13 0.35 -0.40 -0.55 8.42 7.94 2keyA11 LYS 83 HA 0.13 -0.05 0.33 -0.75 4.32 3.98 2keyA11 LYS 83 HB2 0.08 0.10 0.06 -0.04 1.87 2.07 2keyA11 LYS 83 HB3 0.05 0.16 0.11 -0.04 1.79 2.07 2keyA11 LYS 83 HG2 0.11 -0.11 0.04 -0.04 1.46 1.46 2keyA11 LYS 83 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 2keyA11 LYS 83 HD2 -0.09 0.04 -0.06 -0.04 1.69 1.54 2keyA11 LYS 83 HD3 0.00 0.04 -0.34 -0.04 1.68 1.35 2keyA11 LYS 83 HE2 -0.08 -0.06 -0.05 -0.04 2.99 2.76 2keyA11 LYS 83 HE3 -0.59 -0.02 -0.05 -0.04 2.99 2.29 2keyA11 ILE 84 H 0.14 0.53 -0.36 -0.55 8.25 8.01 2keyA11 ILE 84 HA 0.09 0.03 0.41 -0.75 4.18 3.96 2keyA11 ILE 84 HB 0.25 0.15 0.16 -0.04 1.89 2.41 2keyA11 ILE 84 HG12 0.11 0.48 0.16 -0.04 1.49 2.20 2keyA11 ILE 84 HG13 0.13 -0.05 0.03 -0.04 1.21 1.28 2keyA11 ILE 84 HG23 0.27 -0.01 -0.10 -0.04 0.93 1.05 2keyA11 ILE 84 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.81 2keyA11 TYR 85 H 0.25 0.31 -0.21 -0.55 8.29 8.10 2keyA11 TYR 85 HA -0.15 0.10 0.43 -0.75 4.56 4.19 2keyA11 TYR 85 HB2 0.03 0.01 0.08 -0.04 3.06 3.15 2keyA11 TYR 85 HB3 0.11 0.06 0.14 -0.04 2.98 3.26 2keyA11 TYR 85 HD2 -0.06 -0.00 -0.04 -0.04 7.15 7.00 2keyA11 TYR 85 HE2 -0.43 0.00 -0.03 -0.04 6.85 6.35 2keyA11 VAL 86 H 0.17 0.63 -0.02 -0.55 8.24 8.47 2keyA11 VAL 86 HA -0.06 0.01 0.45 -0.75 4.13 3.78 2keyA11 VAL 86 HB 0.12 0.04 0.10 -0.04 2.12 2.34 2keyA11 VAL 86 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 2keyA11 VAL 86 HG23 0.14 0.04 -0.01 -0.04 0.95 1.08 2keyA11 SER 87 H 0.07 0.75 -0.14 -0.55 8.46 8.59 2keyA11 SER 87 HA 0.08 -0.00 0.44 -0.75 4.49 4.25 2keyA11 SER 87 HB2 0.07 0.26 0.22 -0.04 3.95 4.46 2keyA11 SER 87 HB3 0.07 -0.02 -0.00 -0.04 3.93 3.93 2keyA11 ALA 88 H -0.03 0.49 -0.25 -0.55 8.40 8.06 2keyA11 ALA 88 HA -0.02 0.04 0.51 -0.75 4.34 4.11 2keyA11 ALA 88 HB3 -0.07 0.04 0.12 -0.04 1.41 1.45 2keyA11 ALA 89 H -0.23 0.44 -0.34 -0.55 8.40 7.72 2keyA11 ALA 89 HA -0.21 0.11 0.33 -0.75 4.34 3.81 2keyA11 ALA 89 HB3 -0.30 -0.00 0.16 -0.04 1.41 1.23 2keyA11 ILE 90 H -0.07 0.28 -0.53 -0.55 8.25 7.39 2keyA11 ILE 90 HA -0.06 0.46 0.59 -0.75 4.18 4.42 2keyA11 ILE 90 HB -0.01 0.14 0.12 -0.04 1.89 2.09 2keyA11 ILE 90 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.24 2keyA11 ILE 90 HG13 -0.02 0.31 0.13 -0.04 1.21 1.59 2keyA11 ILE 90 HG23 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2keyA11 ILE 90 HD13 0.01 -0.06 -0.04 -0.04 0.88 0.74 2keyA11 LYS 91 H -0.04 0.22 -0.31 -0.55 8.42 7.74 2keyA11 LYS 91 HA -0.02 0.07 0.39 -0.75 4.32 4.01 2keyA11 LYS 91 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 2keyA11 LYS 91 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2keyA11 LYS 91 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2keyA11 LYS 91 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 2keyA11 LYS 91 HD2 -0.00 -0.09 -0.10 -0.04 1.69 1.45 2keyA11 LYS 91 HD3 0.00 0.20 0.09 -0.04 1.68 1.93 2keyA11 LYS 91 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2keyA11 LYS 91 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 2keyA11 LYS 92 H -0.05 0.41 -0.20 -0.55 8.42 8.02 2keyA11 LYS 92 HA -0.03 0.16 0.59 -0.75 4.32 4.29 2keyA11 LYS 92 HB2 -0.01 0.02 -0.17 -0.04 1.87 1.67 2keyA11 LYS 92 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.85 2keyA11 LYS 92 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2keyA11 LYS 92 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2keyA11 LYS 92 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2keyA11 LYS 92 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2keyA11 LYS 92 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2keyA11 LYS 92 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 2keyA11 GLY 93 H -0.06 0.26 -0.32 -0.55 8.43 7.76 2keyA11 GLY 93 HA2 -0.07 0.08 0.50 -0.51 4.01 4.02 2keyA11 GLY 93 HA3 -0.11 -0.12 0.55 -0.51 4.01 3.82 2keyA11 TYR 94 H -0.04 0.16 0.21 -0.55 8.29 8.07 2keyA11 TYR 94 HA -0.12 0.21 0.87 -0.75 4.56 4.77 2keyA11 TYR 94 HB2 -0.25 0.06 -0.18 -0.04 3.06 2.64 2keyA11 TYR 94 HB3 -0.30 -0.09 0.04 -0.04 2.98 2.59 2keyA11 TYR 94 HD2 -0.16 0.02 -0.09 -0.04 7.15 6.88 2keyA11 TYR 94 HE2 0.07 -0.00 -0.03 -0.04 6.85 6.84 2keyA11 MET 95 H -0.00 -0.02 0.05 -0.55 8.47 7.95 2keyA11 MET 95 HA -0.05 -0.02 0.34 -0.75 4.52 4.04 2keyA11 MET 95 HB2 -0.03 0.07 -0.04 -0.04 2.15 2.11 2keyA11 MET 95 HB3 -0.01 0.02 -0.13 -0.04 2.03 1.86 2keyA11 MET 95 HG2 0.07 -0.08 0.07 -0.04 2.63 2.65 2keyA11 MET 95 HG3 0.05 -0.01 0.04 -0.04 2.56 2.60 2keyA11 MET 95 HE3 0.04 0.03 0.03 -0.04 2.10 2.15 2keyA11 GLU 96 H -0.16 0.07 0.27 -0.55 8.60 8.23 2keyA11 GLU 96 HA -0.11 0.25 0.68 -0.75 4.29 4.36 2keyA11 GLU 96 HB2 -0.18 0.12 0.12 -0.04 2.09 2.11 2keyA11 GLU 96 HB3 -0.12 -0.08 0.12 -0.04 1.99 1.87 2keyA11 GLU 96 HG2 -0.08 -0.04 -0.04 -0.04 2.34 2.14 2keyA11 GLU 96 HG3 -0.09 0.06 0.05 -0.04 2.34 2.32 2keyA11 ASN 97 H -0.09 0.04 0.07 -0.55 8.53 8.00 2keyA11 ASN 97 HA -0.12 0.19 0.97 -0.75 4.76 5.04 2keyA11 ASN 97 HB2 -0.07 -0.03 0.14 -0.04 2.88 2.87 2keyA11 ASN 97 HB3 -0.11 0.03 -0.01 -0.04 2.79 2.65 2keyA11 ASN 97 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.94 2keyA11 ASN 97 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 2keyA11 ASP 98 H -0.22 0.20 0.05 -0.55 8.40 7.87 2keyA11 ASP 98 HA -0.11 0.17 0.31 -0.75 4.63 4.25 2keyA11 ASP 98 HB2 -0.60 -0.09 0.04 -0.04 2.71 2.02 2keyA11 ASP 98 HB3 -0.24 0.16 0.01 -0.04 2.70 2.59 2keyA11 PRO 99 HA 0.06 0.08 0.32 -0.51 4.44 4.38 2keyA11 PRO 99 HB2 0.24 0.05 -0.19 -0.04 2.28 2.34 2keyA11 PRO 99 HB3 0.16 -0.17 -0.19 -0.04 2.02 1.78 2keyA11 PRO 99 HG2 0.14 0.02 -0.08 -0.04 2.03 2.07 2keyA11 PRO 99 HG3 0.06 0.31 0.00 -0.04 2.03 2.36 2keyA11 PRO 99 HD2 0.16 0.08 0.11 -0.04 3.68 3.99 2keyA11 PRO 99 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 2keyA11 PHE 100 H -0.19 0.11 -0.41 -0.55 8.34 7.30 2keyA11 PHE 100 HA 0.18 0.19 0.76 -0.75 4.62 5.00 2keyA11 PHE 100 HB2 -0.07 0.08 0.05 -0.04 3.15 3.18 2keyA11 PHE 100 HB3 -0.08 0.00 -0.02 -0.04 3.06 2.92 2keyA11 PHE 100 HD2 -0.00 -0.00 -0.13 -0.04 7.28 7.10 2keyA11 PHE 100 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.33 2keyA11 PHE 100 HZ -0.01 0.06 -0.03 -0.04 7.32 7.31 2keyA11 LYS 101 H -0.48 0.11 -0.25 -0.55 8.42 7.25 2keyA11 LYS 101 HA -0.05 0.16 0.58 -0.75 4.32 4.25 2keyA11 LYS 101 HB2 -0.35 -0.01 0.09 -0.04 1.87 1.57 2keyA11 LYS 101 HB3 -0.16 0.05 -0.07 -0.04 1.79 1.56 2keyA11 LYS 101 HG2 -0.25 -0.03 0.01 -0.04 1.46 1.15 2keyA11 LYS 101 HG3 -0.18 0.03 0.04 -0.04 1.46 1.31 2keyA11 LYS 101 HD2 -0.03 0.02 0.09 -0.04 1.69 1.73 2keyA11 LYS 101 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 2keyA11 LYS 101 HE2 -0.09 0.01 0.01 -0.04 2.99 2.87 2keyA11 LYS 101 HE3 -0.09 0.00 0.06 -0.04 2.99 2.92 2keyA11 ASP 102 H 0.00 0.10 -0.56 -0.55 8.40 7.39 2keyA11 ASP 102 HA -0.01 0.23 0.71 -0.75 4.63 4.80 2keyA11 ASP 102 HB2 -0.10 0.05 -0.13 -0.04 2.71 2.48 2keyA11 ASP 102 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.62 2keyA11 PHE 103 H 0.22 0.22 -0.58 -0.55 8.34 7.65 2keyA11 PHE 103 HA 0.07 -0.03 0.47 -0.75 4.62 4.38 2keyA11 PHE 103 HB2 0.14 0.00 0.36 -0.04 3.15 3.61 2keyA11 PHE 103 HB3 0.11 0.12 0.24 -0.04 3.06 3.49 2keyA11 PHE 103 HD2 0.09 0.03 -0.02 -0.04 7.28 7.34 2keyA11 PHE 103 HE2 0.07 -0.05 -0.08 -0.04 7.38 7.29 2keyA11 PHE 103 HZ 0.05 0.00 -0.11 -0.04 7.32 7.23 2keyA11 GLY 104 H -0.09 0.35 0.36 -0.55 8.43 8.51 2keyA11 GLY 104 HA2 -0.10 -0.01 0.27 -0.51 4.01 3.66 2keyA11 GLY 104 HA3 -0.05 0.14 0.50 -0.51 4.01 4.08 2keyA11 LEU 105 H 0.03 0.24 -0.15 -0.55 8.37 7.94 2keyA11 LEU 105 HA 0.05 0.17 0.88 -0.75 4.35 4.70 2keyA11 LEU 105 HB2 0.05 -0.00 -0.11 -0.04 1.64 1.54 2keyA11 LEU 105 HB3 0.08 -0.06 -0.09 -0.04 1.64 1.52 2keyA11 LEU 105 HG 0.08 0.00 -0.56 -0.04 1.64 1.13 2keyA11 LEU 105 HD13 0.04 0.06 -0.07 -0.04 0.93 0.92 2keyA11 LEU 105 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 2keyA11 GLU 106 H 0.06 0.16 0.07 -0.55 8.60 8.34 2keyA11 GLU 106 HA 0.06 0.08 0.47 -0.75 4.29 4.15 2keyA11 GLU 106 HB2 0.06 -0.10 0.17 -0.04 2.09 2.18 2keyA11 GLU 106 HB3 0.05 0.07 -0.03 -0.04 1.99 2.04 2keyA11 GLU 106 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2keyA11 GLU 106 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 2keyA11 HIS 107 H 0.11 0.07 -0.02 -0.55 8.41 8.02 2keyA11 HIS 107 HA 0.04 0.03 0.32 -0.75 4.63 4.27 2keyA11 HIS 107 HB2 0.03 -0.01 -0.16 -0.04 3.26 3.08 2keyA11 HIS 107 HB3 0.04 0.06 -0.06 -0.04 3.20 3.20 2keyA11 HIS 107 HD2 0.05 0.06 -0.08 -0.04 6.97 6.95 2keyA11 HIS 107 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 2keyA11 HIS 108 H 0.31 0.19 0.16 -0.55 8.41 8.53 2keyA11 HIS 108 HA 0.04 0.01 0.31 -0.75 4.63 4.23 2keyA11 HIS 108 HB2 -0.20 0.29 0.10 -0.04 3.26 3.41 2keyA11 HIS 108 HB3 -0.21 -0.05 0.03 -0.04 3.20 2.93 2keyA11 HIS 108 HD2 -0.04 0.03 0.04 -0.04 6.97 6.96 2keyA11 HIS 108 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 2keyA11 HIS 109 H 0.08 0.20 0.14 -0.55 8.41 8.28 2keyA11 HIS 109 HA 0.08 0.04 0.60 -0.75 4.63 4.58 2keyA11 HIS 109 HB2 -0.01 0.05 0.22 -0.04 3.26 3.49 2keyA11 HIS 109 HB3 -0.04 -0.01 0.21 -0.04 3.20 3.31 2keyA11 HIS 109 HD2 -0.03 0.03 -0.17 -0.04 6.97 6.76 2keyA11 HIS 109 HE1 -0.01 -0.14 0.06 -0.04 7.75 7.62 2keyA11 HIS 110 H 0.02 0.18 0.31 -0.55 8.41 8.38 2keyA11 HIS 110 HA -0.01 0.13 0.86 -0.75 4.63 4.85 2keyA11 HIS 110 HB2 -0.04 -0.04 0.08 -0.04 3.26 3.23 2keyA11 HIS 110 HB3 0.21 0.03 -0.13 -0.04 3.20 3.27 2keyA11 HIS 110 HD2 -0.03 0.09 0.21 -0.04 6.97 7.19 2keyA11 HIS 110 HE1 -0.13 -0.03 0.00 -0.04 7.75 7.54 2keyA11 HIS 111 H 0.20 0.10 0.15 -0.55 8.41 8.31 2keyA11 HIS 111 HA -0.09 0.06 0.51 -0.75 4.63 4.36 2keyA11 HIS 111 HB2 0.03 -0.05 0.10 -0.04 3.26 3.30 2keyA11 HIS 111 HB3 0.02 0.03 0.13 -0.04 3.20 3.33 2keyA11 HIS 111 HD2 0.05 -0.05 -0.16 -0.04 6.97 6.77 2keyA11 HIS 111 HE1 0.08 0.02 0.01 -0.04 7.75 7.81 2keyA11 HIS 112 H 0.16 0.09 0.09 -0.55 8.41 8.20 2keyA11 HIS 112 HA -0.15 0.25 0.56 -0.75 4.63 4.54 2keyA11 HIS 112 HB2 0.03 -0.02 0.11 -0.04 3.26 3.35 2keyA11 HIS 112 HB3 0.00 0.03 0.08 -0.04 3.20 3.27 2keyA11 HIS 112 HD2 -0.07 0.01 0.01 -0.04 6.97 6.87 2keyA11 HIS 112 HE1 -0.14 -0.01 0.01 -0.04 7.75 7.57