============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 20 1.000 4.612 2.934 3.511 -99.200 -91.000 PHE 33 1.000 -1.991 -11.489 1.602 -99.200 -91.000 TRP 42 1.040 11.574 -5.818 -0.871 -99.200 -91.000 TRP6 42 1.020 12.095 -4.887 -2.976 -99.200 -91.000 TYR 47 0.840 -3.428 -7.457 -5.745 -99.200 -91.000 PHE 50 1.000 3.223 -2.867 4.854 -99.200 -91.000 HIS 59 0.900 2.861 -9.472 -5.802 -99.200 -91.000 HIS 65 0.900 1.397 -6.256 -16.517 -99.200 -91.000 PHE 68 1.000 5.417 0.687 -9.676 -99.200 -91.000 TRP 78 1.040 6.508 5.051 -1.941 -99.200 -91.000 TRP6 78 1.020 4.840 3.418 -1.602 -99.200 -91.000 TRP 80 1.040 0.069 13.904 -1.378 -99.200 -91.000 TRP6 80 1.020 0.425 13.491 0.917 -99.200 -91.000 PHE 81 1.000 -4.845 6.172 -6.471 -99.200 -91.000 PHE 97 1.000 -11.992 -8.295 -1.975 -99.200 -91.000 PHE 98 1.000 -6.438 -12.669 -2.667 -99.200 -91.000 HIS 99 0.900 -11.776 -19.166 2.586 -99.200 -91.000 HIS 101 0.900 -15.081 -10.829 -3.862 -99.200 -91.000 TYR 112 0.840 -0.777 -11.535 -5.364 -99.200 -91.000 TYR 120 0.840 -6.762 -6.170 -1.619 -99.200 -91.000 HIS 135 0.900 -6.820 18.401 5.289 -99.200 -91.000 TRP 140 1.040 -6.235 10.398 7.882 -99.200 -91.000 TRP6 140 1.020 -4.309 9.458 6.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA17 GLY 1 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 2crwA17 GLY 1 HA3 0.01 -0.04 0.21 -0.51 4.01 3.67 2crwA17 SER 2 H 0.01 0.30 0.11 -0.55 8.46 8.34 2crwA17 SER 2 HA 0.01 0.10 0.67 -0.75 4.49 4.52 2crwA17 SER 2 HB2 0.01 -0.17 0.07 -0.04 3.95 3.83 2crwA17 SER 2 HB3 0.01 0.13 -0.16 -0.04 3.93 3.87 2crwA17 SER 3 H 0.01 0.11 0.11 -0.55 8.46 8.15 2crwA17 SER 3 HA 0.01 0.10 0.39 -0.75 4.49 4.23 2crwA17 SER 3 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2crwA17 SER 3 HB3 0.01 -0.12 0.07 -0.04 3.93 3.85 2crwA17 GLY 4 H 0.01 -0.08 -0.14 -0.55 8.43 7.68 2crwA17 GLY 4 HA2 0.02 -0.03 0.19 -0.51 4.01 3.68 2crwA17 GLY 4 HA3 0.02 0.42 0.88 -0.51 4.01 4.82 2crwA17 SER 5 H 0.02 0.08 0.06 -0.55 8.46 8.07 2crwA17 SER 5 HA 0.01 0.07 0.35 -0.75 4.49 4.17 2crwA17 SER 5 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 2crwA17 SER 5 HB3 0.02 0.04 -0.03 -0.04 3.93 3.91 2crwA17 SER 6 H 0.03 0.07 -0.28 -0.55 8.46 7.74 2crwA17 SER 6 HA 0.02 0.18 0.89 -0.75 4.49 4.83 2crwA17 SER 6 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2crwA17 SER 6 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.86 2crwA17 GLY 7 H 0.03 0.21 -0.01 -0.55 8.43 8.11 2crwA17 GLY 7 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 2crwA17 GLY 7 HA3 0.05 -0.11 0.35 -0.51 4.01 3.79 2crwA17 MET 8 H 0.09 -0.12 0.26 -0.55 8.47 8.15 2crwA17 MET 8 HA 0.05 0.22 0.90 -0.75 4.52 4.93 2crwA17 MET 8 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 2crwA17 MET 8 HB3 0.05 0.03 -0.08 -0.04 2.03 1.99 2crwA17 MET 8 HG2 0.12 -0.11 0.09 -0.04 2.63 2.69 2crwA17 MET 8 HG3 0.19 0.15 0.04 -0.04 2.56 2.90 2crwA17 MET 8 HE3 0.27 0.02 0.01 -0.04 2.10 2.36 2crwA17 GLY 9 H 0.16 -0.06 0.22 -0.55 8.43 8.20 2crwA17 GLY 9 HA2 0.14 0.00 0.35 -0.51 4.01 4.00 2crwA17 GLY 9 HA3 0.23 0.22 0.71 -0.51 4.01 4.66 2crwA17 ASP 10 H 0.15 0.18 0.16 -0.55 8.40 8.34 2crwA17 ASP 10 HA -0.11 0.20 0.98 -0.75 4.63 4.94 2crwA17 ASP 10 HB2 -0.10 0.13 -0.05 -0.04 2.71 2.66 2crwA17 ASP 10 HB3 -0.00 0.00 -0.03 -0.04 2.70 2.63 2crwA17 PRO 11 HA -0.54 0.02 0.42 -0.51 4.44 3.83 2crwA17 PRO 11 HB2 -0.77 0.05 -0.07 -0.04 2.28 1.45 2crwA17 PRO 11 HB3 -3.28 0.04 -0.02 -0.04 2.02 -1.27 2crwA17 PRO 11 HG2 -0.51 0.11 -0.14 -0.04 2.03 1.45 2crwA17 PRO 11 HG3 -1.06 -0.06 -0.28 -0.04 2.03 0.59 2crwA17 PRO 11 HD2 -0.51 0.19 0.17 -0.04 3.68 3.49 2crwA17 PRO 11 HD3 -2.08 0.12 0.16 -0.04 3.65 1.80 2crwA17 SER 12 H -0.05 0.14 0.25 -0.55 8.46 8.25 2crwA17 SER 12 HA -0.06 0.16 0.39 -0.75 4.49 4.22 2crwA17 SER 12 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 2crwA17 SER 12 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.97 2crwA17 LYS 13 H -0.03 0.17 0.17 -0.55 8.42 8.17 2crwA17 LYS 13 HA -0.05 0.18 0.42 -0.75 4.32 4.11 2crwA17 LYS 13 HB2 -0.02 0.06 0.18 -0.04 1.87 2.04 2crwA17 LYS 13 HB3 -0.02 -0.11 0.18 -0.04 1.79 1.80 2crwA17 LYS 13 HG2 -0.02 0.02 0.01 -0.04 1.46 1.42 2crwA17 LYS 13 HG3 -0.03 -0.03 -0.21 -0.04 1.46 1.14 2crwA17 LYS 13 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 2crwA17 LYS 13 HD3 -0.03 0.11 0.01 -0.04 1.68 1.72 2crwA17 LYS 13 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 2crwA17 LYS 13 HE3 -0.05 -0.19 0.14 -0.04 2.99 2.84 2crwA17 GLN 14 H -0.02 0.10 -0.07 -0.55 8.47 7.93 2crwA17 GLN 14 HA -0.02 0.07 0.34 -0.75 4.36 3.99 2crwA17 GLN 14 HB2 -0.01 0.07 -0.00 -0.04 2.15 2.17 2crwA17 GLN 14 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2crwA17 GLN 14 HG2 -0.01 -0.19 -0.04 -0.04 2.40 2.12 2crwA17 GLN 14 HG3 0.01 0.07 -0.08 -0.04 2.39 2.36 2crwA17 GLN 14 HE21 -0.00 -0.07 0.05 -0.04 6.97 6.91 2crwA17 GLN 14 HE22 0.00 0.06 0.04 -0.04 7.69 7.75 2crwA17 ASP 15 H -0.02 0.03 -0.50 -0.55 8.40 7.37 2crwA17 ASP 15 HA 0.03 0.02 0.39 -0.75 4.63 4.32 2crwA17 ASP 15 HB2 -0.10 0.14 -0.03 -0.04 2.71 2.68 2crwA17 ASP 15 HB3 0.18 0.00 -0.03 -0.04 2.70 2.82 2crwA17 ILE 16 H -0.11 0.66 -0.10 -0.55 8.25 8.15 2crwA17 ILE 16 HA -0.23 -0.04 0.28 -0.75 4.18 3.44 2crwA17 ILE 16 HB -0.12 0.07 0.14 -0.04 1.89 1.94 2crwA17 ILE 16 HG12 -0.21 -0.14 -0.07 -0.04 1.49 1.03 2crwA17 ILE 16 HG13 -0.22 0.07 -0.14 -0.04 1.21 0.88 2crwA17 ILE 16 HG23 -0.36 -0.01 -0.08 -0.04 0.93 0.44 2crwA17 ILE 16 HD13 -0.04 -0.03 0.01 -0.04 0.88 0.78 2crwA17 LEU 17 H -0.04 0.70 -0.20 -0.55 8.37 8.29 2crwA17 LEU 17 HA 0.09 0.01 0.33 -0.75 4.35 4.03 2crwA17 LEU 17 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 2crwA17 LEU 17 HB3 0.00 -0.06 -0.00 -0.04 1.64 1.54 2crwA17 LEU 17 HG -0.02 0.15 -0.04 -0.04 1.64 1.68 2crwA17 LEU 17 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.65 2crwA17 LEU 17 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2crwA17 THR 18 H -0.01 0.50 -0.03 -0.55 8.28 8.19 2crwA17 THR 18 HA -0.00 -0.03 0.34 -0.75 4.39 3.94 2crwA17 THR 18 HB -0.03 0.13 0.21 -0.04 4.32 4.59 2crwA17 THR 18 HG23 -0.11 -0.01 -0.10 -0.04 1.22 0.95 2crwA17 ILE 19 H -0.01 0.39 -0.07 -0.55 8.25 8.01 2crwA17 ILE 19 HA 0.13 -0.04 0.30 -0.75 4.18 3.81 2crwA17 ILE 19 HB -0.22 0.18 0.02 -0.04 1.89 1.83 2crwA17 ILE 19 HG12 0.49 -0.05 -0.00 -0.04 1.49 1.89 2crwA17 ILE 19 HG13 0.13 0.05 0.07 -0.04 1.21 1.41 2crwA17 ILE 19 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.68 2crwA17 ILE 19 HD13 0.27 -0.03 -0.12 -0.04 0.88 0.96 2crwA17 PHE 20 H -0.01 0.43 -0.63 -0.55 8.34 7.58 2crwA17 PHE 20 HA 0.09 0.02 0.55 -0.75 4.62 4.53 2crwA17 PHE 20 HB2 -0.08 0.26 0.27 -0.04 3.15 3.55 2crwA17 PHE 20 HB3 0.01 -0.12 -0.01 -0.04 3.06 2.89 2crwA17 PHE 20 HD2 -0.06 -0.00 -0.08 -0.04 7.28 7.11 2crwA17 PHE 20 HE2 -0.75 0.00 -0.07 -0.04 7.38 6.52 2crwA17 PHE 20 HZ -1.54 -0.00 -0.10 -0.04 7.32 5.64 2crwA17 LYS 21 H 0.14 0.76 0.23 -0.55 8.42 9.00 2crwA17 LYS 21 HA 0.05 -0.06 0.35 -0.75 4.32 3.91 2crwA17 LYS 21 HB2 0.01 -0.06 0.05 -0.04 1.87 1.84 2crwA17 LYS 21 HB3 0.03 0.02 0.03 -0.04 1.79 1.84 2crwA17 LYS 21 HG2 0.01 0.10 0.11 -0.04 1.46 1.65 2crwA17 LYS 21 HG3 0.02 0.04 -0.43 -0.04 1.46 1.04 2crwA17 LYS 21 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.57 2crwA17 LYS 21 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.55 2crwA17 LYS 21 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2crwA17 LYS 21 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 2crwA17 ARG 22 H 0.08 0.67 -0.45 -0.55 8.46 8.21 2crwA17 ARG 22 HA 0.05 -0.02 0.35 -0.75 4.34 3.96 2crwA17 ARG 22 HB2 0.06 0.01 -0.06 -0.04 1.90 1.87 2crwA17 ARG 22 HB3 0.14 0.12 -0.05 -0.04 1.80 1.97 2crwA17 ARG 22 HG2 0.04 -0.04 0.02 -0.04 1.67 1.64 2crwA17 ARG 22 HG3 0.06 -0.05 -0.04 -0.04 1.67 1.61 2crwA17 ARG 22 HD2 0.10 0.02 -0.06 -0.04 3.22 3.24 2crwA17 ARG 22 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.22 2crwA17 LEU 23 H 0.16 0.50 -0.17 -0.55 8.37 8.32 2crwA17 LEU 23 HA 0.14 0.04 0.62 -0.75 4.35 4.40 2crwA17 LEU 23 HB2 0.38 0.07 0.15 -0.04 1.64 2.21 2crwA17 LEU 23 HB3 0.34 -0.09 0.02 -0.04 1.64 1.87 2crwA17 LEU 23 HG 0.18 0.16 0.10 -0.04 1.64 2.04 2crwA17 LEU 23 HD13 0.20 0.03 -0.30 -0.04 0.93 0.82 2crwA17 LEU 23 HD23 0.16 -0.01 0.00 -0.04 0.89 1.00 2crwA17 ARG 24 H 0.10 0.71 0.00 -0.55 8.46 8.72 2crwA17 ARG 24 HA -0.21 -0.02 0.19 -0.75 4.34 3.56 2crwA17 ARG 24 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 2crwA17 ARG 24 HB3 -0.09 -0.05 -0.08 -0.04 1.80 1.55 2crwA17 ARG 24 HG2 -0.28 -0.01 -0.10 -0.04 1.67 1.24 2crwA17 ARG 24 HG3 0.01 0.09 -0.17 -0.04 1.67 1.56 2crwA17 ARG 24 HD2 -0.11 -0.03 -0.12 -0.04 3.22 2.91 2crwA17 ARG 24 HD3 0.00 -0.03 -0.19 -0.04 3.22 2.96 2crwA17 SER 25 H 0.02 0.53 -0.26 -0.55 8.46 8.20 2crwA17 SER 25 HA -0.01 -0.06 0.29 -0.75 4.49 3.95 2crwA17 SER 25 HB2 0.02 0.16 0.11 -0.04 3.95 4.19 2crwA17 SER 25 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 2crwA17 VAL 26 H 0.03 0.26 -0.37 -0.55 8.24 7.61 2crwA17 VAL 26 HA 0.03 0.04 0.44 -0.75 4.13 3.88 2crwA17 VAL 26 HB 0.06 -0.10 0.17 -0.04 2.12 2.20 2crwA17 VAL 26 HG13 0.06 -0.08 0.10 -0.04 0.97 1.01 2crwA17 VAL 26 HG23 0.07 0.08 0.15 -0.04 0.95 1.21 2crwA17 PRO 27 HA -0.01 0.16 0.48 -0.51 4.44 4.56 2crwA17 PRO 27 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 2crwA17 PRO 27 HB3 0.01 0.06 0.16 -0.04 2.02 2.20 2crwA17 PRO 27 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 2crwA17 PRO 27 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2crwA17 PRO 27 HD2 0.03 0.04 0.28 -0.04 3.68 3.99 2crwA17 PRO 27 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 2crwA17 THR 28 H 0.04 0.09 -0.30 -0.55 8.28 7.56 2crwA17 THR 28 HA 0.05 0.23 0.69 -0.75 4.39 4.61 2crwA17 THR 28 HB 0.10 -0.02 0.11 -0.04 4.32 4.48 2crwA17 THR 28 HG23 0.06 0.00 -0.03 -0.04 1.22 1.21 2crwA17 ASN 29 H 0.03 0.23 -0.27 -0.55 8.53 7.98 2crwA17 ASN 29 HA 0.16 0.06 0.87 -0.75 4.76 5.10 2crwA17 ASN 29 HB2 0.02 0.44 0.11 -0.04 2.88 3.41 2crwA17 ASN 29 HB3 0.08 -0.05 -0.07 -0.04 2.79 2.71 2crwA17 ASN 29 HD21 0.16 0.25 0.17 -0.04 7.03 7.57 2crwA17 ASN 29 HD22 0.16 -0.01 0.10 -0.04 7.74 7.95 2crwA17 LYS 30 H -0.07 0.42 0.02 -0.55 8.42 8.24 2crwA17 LYS 30 HA -0.30 0.03 0.47 -0.75 4.32 3.77 2crwA17 LYS 30 HB2 -0.10 -0.22 0.20 -0.04 1.87 1.71 2crwA17 LYS 30 HB3 -0.10 0.47 0.16 -0.04 1.79 2.28 2crwA17 LYS 30 HG2 -0.04 0.01 0.16 -0.04 1.46 1.55 2crwA17 LYS 30 HG3 -0.04 -0.08 -0.16 -0.04 1.46 1.15 2crwA17 LYS 30 HD2 -0.02 -0.09 0.03 -0.04 1.69 1.57 2crwA17 LYS 30 HD3 -0.04 -0.14 0.01 -0.04 1.68 1.48 2crwA17 LYS 30 HE2 -0.04 -0.14 -0.08 -0.04 2.99 2.69 2crwA17 LYS 30 HE3 -0.03 0.34 -0.50 -0.04 2.99 2.76 2crwA17 VAL 31 H -0.03 0.09 -1.25 -0.55 8.24 6.50 2crwA17 VAL 31 HA -0.01 0.25 0.48 -0.75 4.13 4.10 2crwA17 VAL 31 HB 0.01 -0.02 -0.18 -0.04 2.12 1.89 2crwA17 VAL 31 HG13 -0.01 0.07 -0.21 -0.04 0.97 0.78 2crwA17 VAL 31 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.77 2crwA17 CYS 32 H 0.05 0.62 -0.22 -0.55 8.50 8.41 2crwA17 CYS 32 HA 0.18 0.13 0.08 -0.75 4.58 4.21 2crwA17 CYS 32 HB2 0.10 0.12 -0.05 -0.04 2.97 3.09 2crwA17 CYS 32 HB3 0.05 -0.45 0.24 -0.04 2.97 2.77 2crwA17 PHE 33 H 0.32 0.27 0.28 -0.55 8.34 8.65 2crwA17 PHE 33 HA 0.06 0.16 0.36 -0.75 4.62 4.44 2crwA17 PHE 33 HB2 0.11 -0.03 0.27 -0.04 3.15 3.46 2crwA17 PHE 33 HB3 0.09 -0.01 0.25 -0.04 3.06 3.34 2crwA17 PHE 33 HD2 0.05 -0.00 -0.09 -0.04 7.28 7.19 2crwA17 PHE 33 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.10 2crwA17 PHE 33 HZ -0.54 0.02 -0.10 -0.04 7.32 6.66 2crwA17 ASP 34 H 0.22 -0.11 -0.57 -0.55 8.40 7.39 2crwA17 ASP 34 HA -0.09 0.18 0.47 -0.75 4.63 4.44 2crwA17 ASP 34 HB2 0.18 -0.03 0.09 -0.04 2.71 2.91 2crwA17 ASP 34 HB3 0.06 -0.26 0.15 -0.04 2.70 2.61 2crwA17 CYS 35 H 0.01 -0.20 0.06 -0.55 8.50 7.82 2crwA17 CYS 35 HA -0.05 0.26 0.80 -0.75 4.58 4.84 2crwA17 CYS 35 HB2 -0.02 0.08 0.01 -0.04 2.97 3.00 2crwA17 CYS 35 HB3 -0.01 -0.00 0.05 -0.04 2.97 2.96 2crwA17 GLY 36 H 0.01 -0.29 0.15 -0.55 8.43 7.76 2crwA17 GLY 36 HA2 0.01 0.19 -0.12 -0.51 4.01 3.58 2crwA17 GLY 36 HA3 -0.01 0.25 0.78 -0.51 4.01 4.51 2crwA17 ALA 37 H 0.02 -0.19 0.11 -0.55 8.40 7.79 2crwA17 ALA 37 HA 0.01 0.07 0.37 -0.75 4.34 4.04 2crwA17 ALA 37 HB3 0.03 -0.02 0.08 -0.04 1.41 1.47 2crwA17 LYS 38 H 0.00 0.05 0.24 -0.55 8.42 8.16 2crwA17 LYS 38 HA -0.02 0.36 0.65 -0.75 4.32 4.55 2crwA17 LYS 38 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.88 2crwA17 LYS 38 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 2crwA17 LYS 38 HG2 -0.01 0.12 0.08 -0.04 1.46 1.61 2crwA17 LYS 38 HG3 -0.01 -0.07 0.13 -0.04 1.46 1.47 2crwA17 LYS 38 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.62 2crwA17 LYS 38 HD3 -0.02 0.04 0.03 -0.04 1.68 1.70 2crwA17 LYS 38 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2crwA17 LYS 38 HE3 -0.01 0.05 0.02 -0.04 2.99 3.02 2crwA17 ASN 39 H -0.06 0.67 0.34 -0.55 8.53 8.93 2crwA17 ASN 39 HA -0.09 0.05 0.33 -0.75 4.76 4.29 2crwA17 ASN 39 HB2 -0.02 0.17 0.28 -0.04 2.88 3.26 2crwA17 ASN 39 HB3 -0.04 -0.08 0.18 -0.04 2.79 2.80 2crwA17 ASN 39 HD21 -0.02 0.11 -0.27 -0.04 7.03 6.81 2crwA17 ASN 39 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.58 2crwA17 PRO 40 HA 0.11 -0.12 0.35 -0.51 4.44 4.27 2crwA17 PRO 40 HB2 0.25 0.11 0.09 -0.04 2.28 2.68 2crwA17 PRO 40 HB3 0.11 -0.19 -0.15 -0.04 2.02 1.75 2crwA17 PRO 40 HG2 -0.24 0.10 -0.03 -0.04 2.03 1.82 2crwA17 PRO 40 HG3 -0.01 -0.03 -0.45 -0.04 2.03 1.49 2crwA17 PRO 40 HD2 -0.18 0.06 0.06 -0.04 3.68 3.57 2crwA17 PRO 40 HD3 -0.05 0.35 -0.10 -0.04 3.65 3.81 2crwA17 SER 41 H 0.05 0.36 0.37 -0.55 8.46 8.70 2crwA17 SER 41 HA -0.09 0.05 0.31 -0.75 4.49 4.01 2crwA17 SER 41 HB2 -0.30 -0.14 0.05 -0.04 3.95 3.53 2crwA17 SER 41 HB3 -0.11 0.08 0.17 -0.04 3.93 4.03 2crwA17 TRP 42 H 0.28 -0.06 -0.12 -0.55 7.97 7.51 2crwA17 TRP 42 HA 0.02 -0.03 0.30 -0.75 4.62 4.15 2crwA17 TRP 42 HB2 0.01 0.01 -0.45 -0.04 3.23 2.76 2crwA17 TRP 42 HB3 -0.02 0.01 -0.24 -0.04 3.23 2.93 2crwA17 TRP 42 HD1 0.00 -0.16 0.03 -0.04 7.22 7.06 2crwA17 TRP 42 HE1 -0.01 0.03 0.05 -0.04 10.20 10.23 2crwA17 TRP 42 HE3 -0.05 0.00 -0.17 -0.04 7.59 7.33 2crwA17 TRP 42 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.41 2crwA17 TRP 42 HZ3 -0.06 0.05 -0.13 -0.04 7.13 6.95 2crwA17 TRP 42 HH2 -0.02 0.05 -0.05 -0.04 7.19 7.13 2crwA17 ALA 43 H 0.23 0.16 0.11 -0.55 8.40 8.35 2crwA17 ALA 43 HA 0.03 0.03 0.85 -0.75 4.34 4.50 2crwA17 ALA 43 HB3 -0.09 0.03 -0.07 -0.04 1.41 1.24 2crwA17 SER 44 H -0.04 0.65 0.10 -0.55 8.46 8.62 2crwA17 SER 44 HA 0.01 0.26 0.99 -0.75 4.49 4.99 2crwA17 SER 44 HB2 -0.21 -0.04 -0.16 -0.04 3.95 3.51 2crwA17 SER 44 HB3 -0.09 -0.00 -0.00 -0.04 3.93 3.79 2crwA17 ILE 45 H 0.04 0.31 0.11 -0.55 8.25 8.16 2crwA17 ILE 45 HA 0.15 0.14 0.30 -0.75 4.18 4.02 2crwA17 ILE 45 HB 0.07 -0.05 0.06 -0.04 1.89 1.92 2crwA17 ILE 45 HG12 -0.04 0.10 -0.04 -0.04 1.49 1.47 2crwA17 ILE 45 HG13 -0.07 0.02 -0.02 -0.04 1.21 1.09 2crwA17 ILE 45 HG23 0.07 0.05 -0.04 -0.04 0.93 0.97 2crwA17 ILE 45 HD13 -0.55 -0.02 -0.09 -0.04 0.88 0.17 2crwA17 THR 46 H 0.11 0.12 -0.10 -0.55 8.28 7.85 2crwA17 THR 46 HA 0.02 0.08 0.33 -0.75 4.39 4.07 2crwA17 THR 46 HB 0.26 -0.06 0.07 -0.04 4.32 4.54 2crwA17 THR 46 HG23 -0.08 0.07 0.01 -0.04 1.22 1.18 2crwA17 TYR 47 H 0.27 0.01 -0.27 -0.55 8.29 7.76 2crwA17 TYR 47 HA 0.23 0.23 0.63 -0.75 4.56 4.89 2crwA17 TYR 47 HB2 -0.07 -0.10 -0.00 -0.04 3.06 2.85 2crwA17 TYR 47 HB3 -0.45 0.02 0.10 -0.04 2.98 2.61 2crwA17 TYR 47 HD2 -0.33 -0.06 -0.03 -0.04 7.15 6.69 2crwA17 TYR 47 HE2 0.05 0.08 -0.01 -0.04 6.85 6.93 2crwA17 GLY 48 H 0.11 0.36 -0.78 -0.55 8.43 7.57 2crwA17 GLY 48 HA2 0.06 -0.07 0.20 -0.51 4.01 3.69 2crwA17 GLY 48 HA3 0.08 0.23 0.36 -0.51 4.01 4.17 2crwA17 VAL 49 H 0.02 0.18 -0.41 -0.55 8.24 7.47 2crwA17 VAL 49 HA 0.03 0.17 0.88 -0.75 4.13 4.46 2crwA17 VAL 49 HB -0.07 -0.11 0.11 -0.04 2.12 2.02 2crwA17 VAL 49 HG13 -0.23 0.07 -0.12 -0.04 0.97 0.64 2crwA17 VAL 49 HG23 -0.12 -0.05 -0.17 -0.04 0.95 0.56 2crwA17 PHE 50 H 0.26 0.13 0.22 -0.55 8.34 8.39 2crwA17 PHE 50 HA 0.09 0.21 1.03 -0.75 4.62 5.20 2crwA17 PHE 50 HB2 0.11 -0.02 0.12 -0.04 3.15 3.31 2crwA17 PHE 50 HB3 0.08 0.06 0.03 -0.04 3.06 3.18 2crwA17 PHE 50 HD2 0.06 0.12 0.04 -0.04 7.28 7.45 2crwA17 PHE 50 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.15 2crwA17 PHE 50 HZ 0.25 -0.03 -0.09 -0.04 7.32 7.40 2crwA17 LEU 51 H 0.26 0.92 0.19 -0.55 8.37 9.19 2crwA17 LEU 51 HA 0.14 0.00 0.76 -0.75 4.35 4.49 2crwA17 LEU 51 HB2 0.04 0.01 -0.27 -0.04 1.64 1.38 2crwA17 LEU 51 HB3 -0.02 -0.21 0.04 -0.04 1.64 1.40 2crwA17 LEU 51 HG -0.04 -0.01 -0.83 -0.04 1.64 0.72 2crwA17 LEU 51 HD13 -0.54 0.01 -0.25 -0.04 0.93 0.11 2crwA17 LEU 51 HD23 0.05 0.04 -0.06 -0.04 0.89 0.88 2crwA17 CYS 52 H 0.04 0.05 0.19 -0.55 8.50 8.23 2crwA17 CYS 52 HA 0.22 0.28 0.97 -0.75 4.58 5.30 2crwA17 CYS 52 HB2 0.07 0.08 0.13 -0.04 2.97 3.21 2crwA17 CYS 52 HB3 0.07 0.14 0.04 -0.04 2.97 3.18 2crwA17 ILE 53 H 0.27 0.25 0.16 -0.55 8.25 8.39 2crwA17 ILE 53 HA -1.23 0.06 0.28 -0.75 4.18 2.54 2crwA17 ILE 53 HB 0.50 0.03 0.15 -0.04 1.89 2.53 2crwA17 ILE 53 HG12 0.10 0.05 -0.03 -0.04 1.49 1.57 2crwA17 ILE 53 HG13 -0.12 0.03 -0.09 -0.04 1.21 0.99 2crwA17 ILE 53 HG23 0.07 -0.01 0.01 -0.04 0.93 0.95 2crwA17 ILE 53 HD13 0.28 0.01 0.03 -0.04 0.88 1.15 2crwA17 ASP 54 H -0.07 -0.07 -0.68 -0.55 8.40 7.03 2crwA17 ASP 54 HA -0.11 0.17 0.47 -0.75 4.63 4.41 2crwA17 ASP 54 HB2 -0.04 -0.16 0.13 -0.04 2.71 2.60 2crwA17 ASP 54 HB3 -0.04 0.09 0.01 -0.04 2.70 2.72 2crwA17 CYS 55 H -0.06 0.00 0.08 -0.55 8.50 7.98 2crwA17 CYS 55 HA -0.03 0.10 0.38 -0.75 4.58 4.28 2crwA17 CYS 55 HB2 -0.01 -0.24 0.22 -0.04 2.97 2.90 2crwA17 CYS 55 HB3 0.05 0.12 0.03 -0.04 2.97 3.12 2crwA17 SER 56 H -0.18 0.36 -0.12 -0.55 8.46 7.97 2crwA17 SER 56 HA -0.22 0.01 0.16 -0.75 4.49 3.68 2crwA17 SER 56 HB2 -0.59 0.00 -0.20 -0.04 3.95 3.12 2crwA17 SER 56 HB3 -0.31 -0.10 -0.30 -0.04 3.93 3.18 2crwA17 GLY 57 H -0.36 0.36 -0.63 -0.55 8.43 7.25 2crwA17 GLY 57 HA2 -0.26 -0.03 0.34 -0.51 4.01 3.55 2crwA17 GLY 57 HA3 -0.20 0.13 0.31 -0.51 4.01 3.74 2crwA17 SER 58 H -0.09 0.52 -0.04 -0.55 8.46 8.31 2crwA17 SER 58 HA -0.06 0.00 0.36 -0.75 4.49 4.04 2crwA17 SER 58 HB2 0.01 0.20 0.17 -0.04 3.95 4.29 2crwA17 SER 58 HB3 -0.04 -0.07 -0.06 -0.04 3.93 3.72 2crwA17 HIS 59 H 0.07 0.31 -0.32 -0.55 8.41 7.92 2crwA17 HIS 59 HA -0.19 0.01 0.35 -0.75 4.63 4.05 2crwA17 HIS 59 HB2 -0.17 0.14 0.05 -0.04 3.26 3.24 2crwA17 HIS 59 HB3 -0.16 0.11 -0.15 -0.04 3.20 2.95 2crwA17 HIS 59 HD2 -0.18 -0.03 -0.17 -0.04 6.97 6.55 2crwA17 HIS 59 HE1 -1.45 0.05 -0.11 -0.04 7.75 6.19 2crwA17 ARG 60 H -0.05 0.46 -0.10 -0.55 8.46 8.21 2crwA17 ARG 60 HA -0.02 -0.03 0.28 -0.75 4.34 3.82 2crwA17 ARG 60 HB2 -0.09 0.16 0.09 -0.04 1.90 2.02 2crwA17 ARG 60 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.69 2crwA17 ARG 60 HG2 -0.09 -0.08 -0.02 -0.04 1.67 1.44 2crwA17 ARG 60 HG3 -0.19 0.26 -0.06 -0.04 1.67 1.65 2crwA17 ARG 60 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 2crwA17 ARG 60 HD3 -0.42 -0.09 -0.15 -0.04 3.22 2.53 2crwA17 SER 61 H -0.06 0.38 -0.47 -0.55 8.46 7.77 2crwA17 SER 61 HA -0.03 0.01 0.38 -0.75 4.49 4.10 2crwA17 SER 61 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.89 2crwA17 SER 61 HB3 -0.05 0.18 0.17 -0.04 3.93 4.18 2crwA17 LEU 62 H -0.09 0.34 -0.02 -0.55 8.37 8.06 2crwA17 LEU 62 HA -0.05 -0.04 0.35 -0.75 4.35 3.85 2crwA17 LEU 62 HB2 -0.17 0.11 0.10 -0.04 1.64 1.64 2crwA17 LEU 62 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.45 2crwA17 LEU 62 HG -0.15 0.20 0.12 -0.04 1.64 1.77 2crwA17 LEU 62 HD13 -0.45 -0.02 -0.11 -0.04 0.93 0.31 2crwA17 LEU 62 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2crwA17 GLY 63 H -0.12 0.36 -0.48 -0.55 8.43 7.64 2crwA17 GLY 63 HA2 -0.05 0.08 0.35 -0.51 4.01 3.88 2crwA17 GLY 63 HA3 -0.45 0.14 0.85 -0.51 4.01 4.04 2crwA17 VAL 64 H 0.03 0.25 0.12 -0.55 8.24 8.09 2crwA17 VAL 64 HA 0.18 0.10 0.16 -0.75 4.13 3.81 2crwA17 VAL 64 HB 0.27 -0.01 0.05 -0.04 2.12 2.40 2crwA17 VAL 64 HG13 0.20 0.01 0.11 -0.04 0.97 1.24 2crwA17 VAL 64 HG23 0.07 -0.03 -0.06 -0.04 0.95 0.88 2crwA17 HIS 65 H -0.10 -0.04 -0.86 -0.55 8.41 6.87 2crwA17 HIS 65 HA -0.02 0.08 0.39 -0.75 4.63 4.32 2crwA17 HIS 65 HB2 -0.01 0.04 -0.04 -0.04 3.26 3.21 2crwA17 HIS 65 HB3 -0.01 -0.04 -0.00 -0.04 3.20 3.11 2crwA17 HIS 65 HD2 0.01 -0.07 -0.01 -0.04 6.97 6.86 2crwA17 HIS 65 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 2crwA17 LEU 66 H -0.76 0.33 -0.13 -0.55 8.37 7.26 2crwA17 LEU 66 HA 0.05 0.07 0.43 -0.75 4.35 4.14 2crwA17 LEU 66 HB2 -0.33 0.01 -0.04 -0.04 1.64 1.23 2crwA17 LEU 66 HB3 -0.15 -0.02 -0.07 -0.04 1.64 1.36 2crwA17 LEU 66 HG 0.08 0.03 -0.06 -0.04 1.64 1.65 2crwA17 LEU 66 HD13 0.11 0.01 -0.05 -0.04 0.93 0.95 2crwA17 LEU 66 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 2crwA17 SER 67 H -0.06 0.43 -0.24 -0.55 8.46 8.04 2crwA17 SER 67 HA 0.17 0.08 0.59 -0.75 4.49 4.57 2crwA17 SER 67 HB2 0.03 -0.02 -0.14 -0.04 3.95 3.78 2crwA17 SER 67 HB3 0.34 -0.08 -0.16 -0.04 3.93 4.00 2crwA17 PHE 68 H 0.21 0.13 0.02 -0.55 8.34 8.14 2crwA17 PHE 68 HA -0.02 0.05 0.59 -0.75 4.62 4.49 2crwA17 PHE 68 HB2 -0.03 0.19 0.12 -0.04 3.15 3.40 2crwA17 PHE 68 HB3 -0.06 -0.15 0.08 -0.04 3.06 2.89 2crwA17 PHE 68 HD2 -0.10 -0.05 0.02 -0.04 7.28 7.11 2crwA17 PHE 68 HE2 -0.11 -0.03 0.00 -0.04 7.38 7.19 2crwA17 PHE 68 HZ -0.07 -0.02 0.01 -0.04 7.32 7.19 2crwA17 ILE 69 H -0.37 0.17 0.20 -0.55 8.25 7.70 2crwA17 ILE 69 HA -0.08 0.23 0.93 -0.75 4.18 4.51 2crwA17 ILE 69 HB 0.03 -0.02 -0.04 -0.04 1.89 1.82 2crwA17 ILE 69 HG12 -0.04 0.06 -0.05 -0.04 1.49 1.42 2crwA17 ILE 69 HG13 -0.06 -0.00 -0.10 -0.04 1.21 1.00 2crwA17 ILE 69 HG23 0.21 -0.04 -0.14 -0.04 0.93 0.92 2crwA17 ILE 69 HD13 -0.06 0.07 -0.35 -0.04 0.88 0.51 2crwA17 ARG 70 H 0.06 0.51 0.25 -0.55 8.46 8.73 2crwA17 ARG 70 HA -0.11 -0.04 0.55 -0.75 4.34 3.99 2crwA17 ARG 70 HB2 -0.55 -0.03 -0.14 -0.04 1.90 1.14 2crwA17 ARG 70 HB3 -0.24 0.11 -0.04 -0.04 1.80 1.59 2crwA17 ARG 70 HG2 -0.41 -0.05 0.19 -0.04 1.67 1.36 2crwA17 ARG 70 HG3 -0.93 0.07 -0.21 -0.04 1.67 0.56 2crwA17 ARG 70 HD2 -0.72 -0.04 -0.10 -0.04 3.22 2.32 2crwA17 ARG 70 HD3 -1.02 -0.00 -0.11 -0.04 3.22 2.05 2crwA17 SER 71 H -0.08 0.05 0.11 -0.55 8.46 7.99 2crwA17 SER 71 HA -0.21 0.15 0.42 -0.75 4.49 4.10 2crwA17 SER 71 HB2 -0.20 -0.10 0.10 -0.04 3.95 3.70 2crwA17 SER 71 HB3 -0.31 -0.19 0.15 -0.04 3.93 3.54 2crwA17 THR 72 H -0.24 -0.05 0.17 -0.55 8.28 7.61 2crwA17 THR 72 HA -0.39 0.31 0.88 -0.75 4.39 4.44 2crwA17 THR 72 HB -0.91 0.04 -0.02 -0.04 4.32 3.38 2crwA17 THR 72 HG23 -1.23 0.07 -0.16 -0.04 1.22 -0.14 2crwA17 GLU 73 H -0.21 -0.06 0.15 -0.55 8.60 7.94 2crwA17 GLU 73 HA -0.11 0.18 0.46 -0.75 4.29 4.07 2crwA17 GLU 73 HB2 -0.13 -0.12 0.12 -0.04 2.09 1.92 2crwA17 GLU 73 HB3 -0.09 0.06 0.02 -0.04 1.99 1.94 2crwA17 GLU 73 HG2 -0.16 -0.05 0.05 -0.04 2.34 2.14 2crwA17 GLU 73 HG3 -0.12 0.01 0.05 -0.04 2.34 2.24 2crwA17 LEU 74 H -0.14 -0.10 -0.06 -0.55 8.37 7.53 2crwA17 LEU 74 HA -0.06 0.15 0.43 -0.75 4.35 4.12 2crwA17 LEU 74 HB2 -0.14 -0.17 0.09 -0.04 1.64 1.39 2crwA17 LEU 74 HB3 -0.07 0.06 -0.01 -0.04 1.64 1.58 2crwA17 LEU 74 HG -0.15 -0.09 0.05 -0.04 1.64 1.41 2crwA17 LEU 74 HD13 -0.23 0.00 0.02 -0.04 0.93 0.68 2crwA17 LEU 74 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.79 2crwA17 ASP 75 H -0.02 -0.11 -0.23 -0.55 8.40 7.50 2crwA17 ASP 75 HA 0.09 -0.02 0.36 -0.75 4.63 4.31 2crwA17 ASP 75 HB2 0.35 0.10 -0.12 -0.04 2.71 3.01 2crwA17 ASP 75 HB3 0.49 0.06 -0.16 -0.04 2.70 3.04 2crwA17 SER 76 H 0.12 -0.02 0.21 -0.55 8.46 8.23 2crwA17 SER 76 HA 0.08 0.29 0.84 -0.75 4.49 4.94 2crwA17 SER 76 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 2crwA17 SER 76 HB3 0.02 0.19 -0.08 -0.04 3.93 4.02 2crwA17 ASN 77 H 0.15 -0.09 0.09 -0.55 8.53 8.12 2crwA17 ASN 77 HA 0.05 0.18 0.56 -0.75 4.76 4.80 2crwA17 ASN 77 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 2crwA17 ASN 77 HB3 0.04 -0.02 0.15 -0.04 2.79 2.92 2crwA17 ASN 77 HD21 0.01 -0.03 0.09 -0.04 7.03 7.06 2crwA17 ASN 77 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2crwA17 TRP 78 H 0.35 0.33 -0.99 -0.55 7.97 7.12 2crwA17 TRP 78 HA 0.01 0.05 0.31 -0.75 4.62 4.24 2crwA17 TRP 78 HB2 -0.07 0.11 -0.09 -0.04 3.23 3.14 2crwA17 TRP 78 HB3 -0.05 -0.10 0.02 -0.04 3.23 3.06 2crwA17 TRP 78 HD1 0.01 -0.25 -0.59 -0.04 7.22 6.35 2crwA17 TRP 78 HE1 -0.00 0.09 -0.14 -0.04 10.20 10.11 2crwA17 TRP 78 HE3 -0.00 -0.10 -0.30 -0.04 7.59 7.14 2crwA17 TRP 78 HZ2 0.04 0.30 -0.21 -0.04 7.44 7.53 2crwA17 TRP 78 HZ3 0.05 0.21 -0.15 -0.04 7.13 7.19 2crwA17 TRP 78 HH2 0.14 -0.03 -0.15 -0.04 7.19 7.11 2crwA17 SER 79 H 0.26 0.14 0.12 -0.55 8.46 8.43 2crwA17 SER 79 HA -0.02 0.29 0.94 -0.75 4.49 4.94 2crwA17 SER 79 HB2 0.05 0.12 -0.06 -0.04 3.95 4.02 2crwA17 SER 79 HB3 0.17 -0.26 0.06 -0.04 3.93 3.86 2crwA17 TRP 80 H 0.09 0.28 0.19 -0.55 7.97 7.98 2crwA17 TRP 80 HA 0.10 0.08 0.38 -0.75 4.62 4.42 2crwA17 TRP 80 HB2 0.10 -0.03 0.16 -0.04 3.23 3.42 2crwA17 TRP 80 HB3 0.09 0.14 0.04 -0.04 3.23 3.46 2crwA17 TRP 80 HD1 0.06 0.09 0.09 -0.04 7.22 7.42 2crwA17 TRP 80 HE1 0.05 -0.03 -0.50 -0.04 10.20 9.68 2crwA17 TRP 80 HE3 0.09 -0.05 0.04 -0.04 7.59 7.63 2crwA17 TRP 80 HZ2 0.03 0.03 -0.24 -0.04 7.44 7.22 2crwA17 TRP 80 HZ3 0.11 -0.01 -0.11 -0.04 7.13 7.08 2crwA17 TRP 80 HH2 0.03 -0.05 -0.12 -0.04 7.19 7.01 2crwA17 PHE 81 H 0.39 0.03 -0.29 -0.55 8.34 7.92 2crwA17 PHE 81 HA 0.12 0.19 0.45 -0.75 4.62 4.62 2crwA17 PHE 81 HB2 0.09 0.04 0.04 -0.04 3.15 3.28 2crwA17 PHE 81 HB3 0.07 -0.07 0.03 -0.04 3.06 3.04 2crwA17 PHE 81 HD2 0.03 -0.02 -0.14 -0.04 7.28 7.10 2crwA17 PHE 81 HE2 -0.01 0.07 -0.05 -0.04 7.38 7.35 2crwA17 PHE 81 HZ -0.02 0.01 0.06 -0.04 7.32 7.33 2crwA17 GLN 82 H 0.26 0.01 -0.15 -0.55 8.47 8.04 2crwA17 GLN 82 HA 0.05 0.13 0.38 -0.75 4.36 4.16 2crwA17 GLN 82 HB2 0.20 -0.10 0.10 -0.04 2.15 2.31 2crwA17 GLN 82 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 2crwA17 GLN 82 HG2 0.10 0.06 -0.03 -0.04 2.40 2.49 2crwA17 GLN 82 HG3 0.17 -0.08 0.03 -0.04 2.39 2.47 2crwA17 GLN 82 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2crwA17 GLN 82 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 2crwA17 LEU 83 H 0.23 0.48 -0.35 -0.55 8.37 8.18 2crwA17 LEU 83 HA 0.00 0.07 0.37 -0.75 4.35 4.04 2crwA17 LEU 83 HB2 0.20 0.08 0.12 -0.04 1.64 2.00 2crwA17 LEU 83 HB3 0.10 0.01 -0.06 -0.04 1.64 1.65 2crwA17 LEU 83 HG -0.16 -0.03 -0.13 -0.04 1.64 1.28 2crwA17 LEU 83 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.36 2crwA17 LEU 83 HD23 0.11 -0.07 -0.29 -0.04 0.89 0.60 2crwA17 ARG 84 H 0.08 0.46 -0.00 -0.55 8.46 8.45 2crwA17 ARG 84 HA -0.08 0.01 0.42 -0.75 4.34 3.94 2crwA17 ARG 84 HB2 -0.14 0.16 0.17 -0.04 1.90 2.05 2crwA17 ARG 84 HB3 -0.21 -0.08 0.12 -0.04 1.80 1.58 2crwA17 ARG 84 HG2 0.13 0.21 0.17 -0.04 1.67 2.13 2crwA17 ARG 84 HG3 -0.06 -0.01 -0.10 -0.04 1.67 1.46 2crwA17 ARG 84 HD2 -0.42 -0.05 0.02 -0.04 3.22 2.73 2crwA17 ARG 84 HD3 0.14 -0.06 -0.05 -0.04 3.22 3.21 2crwA17 CYS 85 H -0.13 0.33 -0.48 -0.55 8.50 7.67 2crwA17 CYS 85 HA -0.20 0.01 0.33 -0.75 4.58 3.96 2crwA17 CYS 85 HB2 -0.06 0.07 0.10 -0.04 2.97 3.04 2crwA17 CYS 85 HB3 -0.07 0.13 0.00 -0.04 2.97 2.99 2crwA17 MET 86 H -0.01 0.38 -0.63 -0.55 8.47 7.66 2crwA17 MET 86 HA 0.03 0.05 0.54 -0.75 4.52 4.39 2crwA17 MET 86 HB2 -0.07 0.07 0.06 -0.04 2.15 2.16 2crwA17 MET 86 HB3 0.02 -0.06 -0.05 -0.04 2.03 1.90 2crwA17 MET 86 HG2 0.13 0.28 0.11 -0.04 2.63 3.10 2crwA17 MET 86 HG3 0.05 -0.07 -0.04 -0.04 2.56 2.46 2crwA17 MET 86 HE3 -0.21 -0.03 -0.34 -0.04 2.10 1.48 2crwA17 GLN 87 H -0.03 0.18 -0.03 -0.55 8.47 8.05 2crwA17 GLN 87 HA 0.08 0.05 0.42 -0.75 4.36 4.16 2crwA17 GLN 87 HB2 -0.09 -0.03 0.21 -0.04 2.15 2.19 2crwA17 GLN 87 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2crwA17 GLN 87 HG2 0.09 0.06 0.03 -0.04 2.40 2.55 2crwA17 GLN 87 HG3 0.03 -0.01 0.07 -0.04 2.39 2.43 2crwA17 GLN 87 HE21 0.20 0.49 0.22 -0.04 6.97 7.84 2crwA17 GLN 87 HE22 0.50 -0.12 0.04 -0.04 7.69 8.06 2crwA17 VAL 88 H -0.09 0.51 0.04 -0.55 8.24 8.16 2crwA17 VAL 88 HA -0.07 -0.04 0.30 -0.75 4.13 3.57 2crwA17 VAL 88 HB -0.11 -0.08 0.03 -0.04 2.12 1.92 2crwA17 VAL 88 HG13 -0.16 -0.02 -0.27 -0.04 0.97 0.48 2crwA17 VAL 88 HG23 -0.13 0.07 -0.10 -0.04 0.95 0.75 2crwA17 GLY 89 H -0.00 0.04 -1.32 -0.55 8.43 6.60 2crwA17 GLY 89 HA2 -0.04 0.03 0.75 -0.51 4.01 4.24 2crwA17 GLY 89 HA3 0.08 0.06 0.35 -0.51 4.01 3.99 2crwA17 GLY 90 H 0.18 0.38 0.21 -0.55 8.43 8.66 2crwA17 GLY 90 HA2 0.21 0.04 0.49 -0.51 4.01 4.24 2crwA17 GLY 90 HA3 0.17 0.14 0.97 -0.51 4.01 4.77 2crwA17 ASN 91 H 0.26 0.19 0.21 -0.55 8.53 8.64 2crwA17 ASN 91 HA 0.25 0.05 0.55 -0.75 4.76 4.85 2crwA17 ASN 91 HB2 0.24 0.05 0.19 -0.04 2.88 3.33 2crwA17 ASN 91 HB3 0.38 0.03 0.17 -0.04 2.79 3.33 2crwA17 ASN 91 HD21 0.25 0.27 0.20 -0.04 7.03 7.70 2crwA17 ASN 91 HD22 0.32 -0.17 0.11 -0.04 7.74 7.95 2crwA17 ALA 92 H 0.21 0.10 -0.03 -0.55 8.40 8.13 2crwA17 ALA 92 HA 0.21 0.09 0.39 -0.75 4.34 4.28 2crwA17 ALA 92 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 2crwA17 SER 93 H 0.20 0.11 -0.29 -0.55 8.46 7.93 2crwA17 SER 93 HA 0.21 0.00 0.29 -0.75 4.49 4.23 2crwA17 SER 93 HB2 0.27 0.16 -0.09 -0.04 3.95 4.24 2crwA17 SER 93 HB3 0.13 0.00 -0.03 -0.04 3.93 4.00 2crwA17 ALA 94 H 0.37 0.40 -0.31 -0.55 8.40 8.32 2crwA17 ALA 94 HA 0.64 -0.01 0.49 -0.75 4.34 4.71 2crwA17 ALA 94 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2crwA17 SER 95 H 0.50 0.55 0.04 -0.55 8.46 9.01 2crwA17 SER 95 HA 0.32 -0.01 0.36 -0.75 4.49 4.41 2crwA17 SER 95 HB2 0.28 0.07 0.17 -0.04 3.95 4.42 2crwA17 SER 95 HB3 0.20 0.02 0.11 -0.04 3.93 4.23 2crwA17 SER 96 H 0.32 0.39 -0.62 -0.55 8.46 8.00 2crwA17 SER 96 HA 0.21 0.08 0.84 -0.75 4.49 4.87 2crwA17 SER 96 HB2 0.19 0.11 0.08 -0.04 3.95 4.29 2crwA17 SER 96 HB3 0.12 -0.05 -0.03 -0.04 3.93 3.93 2crwA17 PHE 97 H 0.43 0.59 0.21 -0.55 8.34 9.02 2crwA17 PHE 97 HA 0.17 -0.05 0.35 -0.75 4.62 4.34 2crwA17 PHE 97 HB2 0.23 0.19 0.15 -0.04 3.15 3.68 2crwA17 PHE 97 HB3 0.34 -0.05 0.16 -0.04 3.06 3.46 2crwA17 PHE 97 HD2 0.02 0.01 -0.20 -0.04 7.28 7.07 2crwA17 PHE 97 HE2 -0.11 0.06 -0.02 -0.04 7.38 7.26 2crwA17 PHE 97 HZ -0.06 -0.04 -0.15 -0.04 7.32 7.03 2crwA17 PHE 98 H 0.69 0.58 -0.29 -0.55 8.34 8.77 2crwA17 PHE 98 HA 0.32 -0.07 0.29 -0.75 4.62 4.40 2crwA17 PHE 98 HB2 0.21 0.12 0.03 -0.04 3.15 3.47 2crwA17 PHE 98 HB3 0.11 0.27 0.04 -0.04 3.06 3.44 2crwA17 PHE 98 HD2 0.13 0.07 -0.08 -0.04 7.28 7.36 2crwA17 PHE 98 HE2 -0.24 0.09 -0.07 -0.04 7.38 7.11 2crwA17 PHE 98 HZ -0.47 -0.05 -0.09 -0.04 7.32 6.67 2crwA17 HIS 99 H 0.40 0.22 -0.05 -0.55 8.41 8.43 2crwA17 HIS 99 HA 0.12 -0.14 0.25 -0.75 4.63 4.11 2crwA17 HIS 99 HB2 0.11 0.11 0.21 -0.04 3.26 3.66 2crwA17 HIS 99 HB3 0.08 0.00 0.12 -0.04 3.20 3.36 2crwA17 HIS 99 HD2 0.03 -0.02 -0.09 -0.04 6.97 6.84 2crwA17 HIS 99 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2crwA17 GLN 100 H 0.17 0.67 -0.12 -0.55 8.47 8.64 2crwA17 GLN 100 HA -0.01 -0.05 0.35 -0.75 4.36 3.89 2crwA17 GLN 100 HB2 -0.14 0.17 0.03 -0.04 2.15 2.17 2crwA17 GLN 100 HB3 -0.24 -0.05 -0.02 -0.04 2.02 1.67 2crwA17 GLN 100 HG2 -0.04 -0.06 0.01 -0.04 2.40 2.27 2crwA17 GLN 100 HG3 0.02 0.04 -0.15 -0.04 2.39 2.27 2crwA17 GLN 100 HE21 -0.02 0.02 -0.13 -0.04 6.97 6.80 2crwA17 GLN 100 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.57 2crwA17 HIS 101 H 0.06 0.58 -0.45 -0.55 8.41 8.05 2crwA17 HIS 101 HA -0.07 0.04 0.66 -0.75 4.63 4.51 2crwA17 HIS 101 HB2 -0.09 0.23 0.18 -0.04 3.26 3.54 2crwA17 HIS 101 HB3 -0.02 -0.18 0.23 -0.04 3.20 3.18 2crwA17 HIS 101 HD2 -0.06 -0.03 0.02 -0.04 6.97 6.86 2crwA17 HIS 101 HE1 -0.38 -0.02 -0.03 -0.04 7.75 7.27 2crwA17 GLY 102 H 0.07 0.41 -0.62 -0.55 8.43 7.75 2crwA17 GLY 102 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 2crwA17 GLY 102 HA3 0.06 -0.07 0.38 -0.51 4.01 3.86 2crwA17 CYS 103 H 0.07 0.28 -0.14 -0.55 8.50 8.16 2crwA17 CYS 103 HA 0.05 -0.04 0.53 -0.75 4.58 4.36 2crwA17 CYS 103 HB2 0.12 0.16 -0.09 -0.04 2.97 3.12 2crwA17 CYS 103 HB3 0.23 0.14 -0.05 -0.04 2.97 3.24 2crwA17 SER 104 H -0.03 0.15 -0.03 -0.55 8.46 8.00 2crwA17 SER 104 HA -0.06 0.29 0.82 -0.75 4.49 4.78 2crwA17 SER 104 HB2 -0.17 -0.03 0.09 -0.04 3.95 3.81 2crwA17 SER 104 HB3 -0.17 0.04 0.16 -0.04 3.93 3.91 2crwA17 THR 105 H 0.00 0.15 -0.18 -0.55 8.28 7.70 2crwA17 THR 105 HA -0.04 0.07 0.62 -0.75 4.39 4.28 2crwA17 THR 105 HB -0.01 0.04 0.01 -0.04 4.32 4.32 2crwA17 THR 105 HG23 -0.02 -0.08 -0.13 -0.04 1.22 0.94 2crwA17 ASN 106 H -0.06 0.07 0.21 -0.55 8.53 8.21 2crwA17 ASN 106 HA -0.12 0.25 0.67 -0.75 4.76 4.81 2crwA17 ASN 106 HB2 -0.05 -0.10 0.11 -0.04 2.88 2.81 2crwA17 ASN 106 HB3 -0.07 0.03 0.06 -0.04 2.79 2.78 2crwA17 ASN 106 HD21 -0.04 -0.05 0.04 -0.04 7.03 6.94 2crwA17 ASN 106 HD22 -0.04 0.05 0.03 -0.04 7.74 7.74 2crwA17 ASP 107 H -0.04 -0.04 0.05 -0.55 8.40 7.82 2crwA17 ASP 107 HA -0.02 0.11 0.32 -0.75 4.63 4.29 2crwA17 ASP 107 HB2 -0.01 -0.04 0.02 -0.04 2.71 2.64 2crwA17 ASP 107 HB3 -0.00 -0.19 0.13 -0.04 2.70 2.60 2crwA17 THR 108 H 0.01 0.05 0.20 -0.55 8.28 7.99 2crwA17 THR 108 HA 0.15 0.33 0.92 -0.75 4.39 5.03 2crwA17 THR 108 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 2crwA17 THR 108 HG23 -0.07 0.02 -0.16 -0.04 1.22 0.96 2crwA17 ASN 109 H 0.01 0.04 0.15 -0.55 8.53 8.18 2crwA17 ASN 109 HA 0.00 0.22 0.49 -0.75 4.76 4.72 2crwA17 ASN 109 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 2crwA17 ASN 109 HB3 0.00 -0.05 0.08 -0.04 2.79 2.78 2crwA17 ASN 109 HD21 -0.01 0.00 0.07 -0.04 7.03 7.06 2crwA17 ASN 109 HD22 0.01 0.05 0.06 -0.04 7.74 7.83 2crwA17 ALA 110 H 0.03 -0.17 -0.67 -0.55 8.40 7.04 2crwA17 ALA 110 HA 0.04 0.35 0.81 -0.75 4.34 4.79 2crwA17 ALA 110 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 2crwA17 LYS 111 H -0.00 -0.04 -0.39 -0.55 8.42 7.43 2crwA17 LYS 111 HA 0.03 0.01 0.26 -0.75 4.32 3.86 2crwA17 LYS 111 HB2 -0.12 -0.09 -0.31 -0.04 1.87 1.31 2crwA17 LYS 111 HB3 -0.22 0.10 -0.04 -0.04 1.79 1.58 2crwA17 LYS 111 HG2 -0.35 -0.08 -0.27 -0.04 1.46 0.72 2crwA17 LYS 111 HG3 -0.27 -0.03 0.01 -0.04 1.46 1.13 2crwA17 LYS 111 HD2 -0.36 0.24 0.07 -0.04 1.69 1.60 2crwA17 LYS 111 HD3 -0.60 -0.09 -0.05 -0.04 1.68 0.90 2crwA17 LYS 111 HE2 -0.46 -0.04 -0.06 -0.04 2.99 2.39 2crwA17 LYS 111 HE3 -2.17 -0.09 -0.10 -0.04 2.99 0.59 2crwA17 TYR 112 H 0.08 0.17 -0.36 -0.55 8.29 7.62 2crwA17 TYR 112 HA 0.11 0.12 0.51 -0.75 4.56 4.54 2crwA17 TYR 112 HB2 -0.13 0.22 0.03 -0.04 3.06 3.14 2crwA17 TYR 112 HB3 -0.07 0.03 -0.07 -0.04 2.98 2.83 2crwA17 TYR 112 HD2 -0.57 0.06 0.03 -0.04 7.15 6.63 2crwA17 TYR 112 HE2 -0.46 -0.01 -0.06 -0.04 6.85 6.28 2crwA17 ASN 113 H 0.12 -0.07 -0.72 -0.55 8.53 7.31 2crwA17 ASN 113 HA 0.11 0.14 0.52 -0.75 4.76 4.78 2crwA17 ASN 113 HB2 0.06 0.02 0.00 -0.04 2.88 2.92 2crwA17 ASN 113 HB3 0.06 -0.04 0.19 -0.04 2.79 2.95 2crwA17 ASN 113 HD21 0.05 -0.03 0.01 -0.04 7.03 7.01 2crwA17 ASN 113 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 2crwA17 SER 114 H 0.12 0.07 -1.00 -0.55 8.46 7.10 2crwA17 SER 114 HA 0.06 0.18 0.73 -0.75 4.49 4.71 2crwA17 SER 114 HB2 0.07 -0.08 0.17 -0.04 3.95 4.07 2crwA17 SER 114 HB3 0.09 0.16 0.02 -0.04 3.93 4.17 2crwA17 ARG 115 H 0.05 0.17 0.18 -0.55 8.46 8.30 2crwA17 ARG 115 HA 0.03 0.15 0.59 -0.75 4.34 4.35 2crwA17 ARG 115 HB2 0.03 0.02 0.13 -0.04 1.90 2.03 2crwA17 ARG 115 HB3 0.02 0.06 0.16 -0.04 1.80 2.00 2crwA17 ARG 115 HG2 0.01 0.04 0.00 -0.04 1.67 1.68 2crwA17 ARG 115 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.48 2crwA17 ARG 115 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2crwA17 ARG 115 HD3 0.01 -0.01 0.07 -0.04 3.22 3.26 2crwA17 ALA 116 H 0.03 0.12 0.07 -0.55 8.40 8.06 2crwA17 ALA 116 HA -0.12 0.09 0.37 -0.75 4.34 3.92 2crwA17 ALA 116 HB3 0.04 0.09 0.06 -0.04 1.41 1.55 2crwA17 ALA 117 H -0.02 0.03 -0.46 -0.55 8.40 7.41 2crwA17 ALA 117 HA -0.30 0.06 0.37 -0.75 4.34 3.72 2crwA17 ALA 117 HB3 0.28 0.08 0.07 -0.04 1.41 1.80 2crwA17 GLN 118 H 0.07 0.31 -0.21 -0.55 8.47 8.09 2crwA17 GLN 118 HA 0.04 0.03 0.38 -0.75 4.36 4.06 2crwA17 GLN 118 HB2 0.02 0.10 0.21 -0.04 2.15 2.45 2crwA17 GLN 118 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 2crwA17 GLN 118 HG2 0.09 0.23 0.13 -0.04 2.40 2.80 2crwA17 GLN 118 HG3 0.05 -0.05 0.04 -0.04 2.39 2.39 2crwA17 GLN 118 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 2crwA17 GLN 118 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 2crwA17 LEU 119 H -0.02 0.53 -0.14 -0.55 8.37 8.20 2crwA17 LEU 119 HA -0.02 -0.05 0.33 -0.75 4.35 3.85 2crwA17 LEU 119 HB2 0.08 0.19 0.04 -0.04 1.64 1.91 2crwA17 LEU 119 HB3 0.07 -0.05 0.04 -0.04 1.64 1.66 2crwA17 LEU 119 HG -0.09 0.29 0.07 -0.04 1.64 1.88 2crwA17 LEU 119 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.36 2crwA17 LEU 119 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2crwA17 TYR 120 H -0.08 0.35 -0.61 -0.55 8.29 7.40 2crwA17 TYR 120 HA -0.76 -0.01 0.41 -0.75 4.56 3.44 2crwA17 TYR 120 HB2 -0.59 0.02 0.13 -0.04 3.06 2.59 2crwA17 TYR 120 HB3 -0.17 0.16 0.18 -0.04 2.98 3.11 2crwA17 TYR 120 HD2 -0.43 0.02 -0.21 -0.04 7.15 6.49 2crwA17 TYR 120 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.65 2crwA17 ARG 121 H -0.18 0.45 0.01 -0.55 8.46 8.19 2crwA17 ARG 121 HA -0.23 0.19 0.44 -0.75 4.34 3.98 2crwA17 ARG 121 HB2 -0.14 -0.01 0.20 -0.04 1.90 1.91 2crwA17 ARG 121 HB3 -0.20 -0.04 0.05 -0.04 1.80 1.57 2crwA17 ARG 121 HG2 -1.33 -0.09 -0.06 -0.04 1.67 0.14 2crwA17 ARG 121 HG3 -0.47 0.18 0.10 -0.04 1.67 1.43 2crwA17 ARG 121 HD2 -0.12 0.09 0.06 -0.04 3.22 3.20 2crwA17 ARG 121 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 2crwA17 GLU 122 H -0.09 0.47 -0.01 -0.55 8.60 8.42 2crwA17 GLU 122 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 2crwA17 GLU 122 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.03 2crwA17 GLU 122 HB3 -0.03 0.01 0.08 -0.04 1.99 2.00 2crwA17 GLU 122 HG2 -0.04 0.10 0.14 -0.04 2.34 2.49 2crwA17 GLU 122 HG3 -0.04 0.07 -0.15 -0.04 2.34 2.19 2crwA17 LYS 123 H -0.13 0.54 -0.35 -0.55 8.42 7.92 2crwA17 LYS 123 HA -0.07 -0.06 0.44 -0.75 4.32 3.88 2crwA17 LYS 123 HB2 -0.10 -0.00 0.13 -0.04 1.87 1.87 2crwA17 LYS 123 HB3 -0.37 0.22 0.23 -0.04 1.79 1.83 2crwA17 LYS 123 HG2 -0.27 0.06 -0.18 -0.04 1.46 1.04 2crwA17 LYS 123 HG3 -0.09 -0.12 0.04 -0.04 1.46 1.25 2crwA17 LYS 123 HD2 -0.10 0.03 -0.01 -0.04 1.69 1.57 2crwA17 LYS 123 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.59 2crwA17 LYS 123 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2crwA17 LYS 123 HE3 0.11 0.00 0.01 -0.04 2.99 3.08 2crwA17 ILE 124 H -0.22 0.64 -0.06 -0.55 8.25 8.05 2crwA17 ILE 124 HA -0.18 -0.03 0.39 -0.75 4.18 3.61 2crwA17 ILE 124 HB -0.10 0.22 0.26 -0.04 1.89 2.22 2crwA17 ILE 124 HG12 -0.38 0.26 0.14 -0.04 1.49 1.47 2crwA17 ILE 124 HG13 0.07 -0.01 -0.02 -0.04 1.21 1.21 2crwA17 ILE 124 HG23 -0.12 -0.02 -0.01 -0.04 0.93 0.73 2crwA17 ILE 124 HD13 -0.20 -0.04 -0.10 -0.04 0.88 0.50 2crwA17 LYS 125 H -0.05 0.46 -0.34 -0.55 8.42 7.94 2crwA17 LYS 125 HA 0.18 -0.02 0.39 -0.75 4.32 4.12 2crwA17 LYS 125 HB2 0.14 -0.03 0.08 -0.04 1.87 2.01 2crwA17 LYS 125 HB3 0.05 0.29 0.19 -0.04 1.79 2.28 2crwA17 LYS 125 HG2 0.09 0.01 -0.21 -0.04 1.46 1.31 2crwA17 LYS 125 HG3 0.31 -0.07 -0.00 -0.04 1.46 1.65 2crwA17 LYS 125 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2crwA17 LYS 125 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2crwA17 LYS 125 HE2 0.19 0.03 -0.01 -0.04 2.99 3.15 2crwA17 LYS 125 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2crwA17 SER 126 H -0.01 0.44 -0.16 -0.55 8.46 8.18 2crwA17 SER 126 HA 0.03 0.02 0.46 -0.75 4.49 4.25 2crwA17 SER 126 HB2 -0.02 0.19 0.25 -0.04 3.95 4.32 2crwA17 SER 126 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.84 2crwA17 LEU 127 H -0.06 0.59 0.04 -0.55 8.37 8.39 2crwA17 LEU 127 HA -0.06 0.01 0.45 -0.75 4.35 3.99 2crwA17 LEU 127 HB2 -0.12 0.06 0.13 -0.04 1.64 1.68 2crwA17 LEU 127 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.53 2crwA17 LEU 127 HG -0.08 0.13 0.12 -0.04 1.64 1.78 2crwA17 LEU 127 HD13 -0.12 0.02 -0.03 -0.04 0.93 0.77 2crwA17 LEU 127 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.80 2crwA17 ALA 128 H -0.15 0.73 -0.05 -0.55 8.40 8.39 2crwA17 ALA 128 HA -0.22 -0.09 0.20 -0.75 4.34 3.49 2crwA17 ALA 128 HB3 -0.63 0.04 0.09 -0.04 1.41 0.87 2crwA17 SER 129 H 0.03 0.40 -0.65 -0.55 8.46 7.69 2crwA17 SER 129 HA 0.20 -0.06 0.44 -0.75 4.49 4.32 2crwA17 SER 129 HB2 0.07 0.22 0.14 -0.04 3.95 4.33 2crwA17 SER 129 HB3 0.09 -0.11 0.08 -0.04 3.93 3.95 2crwA17 GLN 130 H -0.04 0.53 -0.10 -0.55 8.47 8.31 2crwA17 GLN 130 HA -0.05 0.00 0.43 -0.75 4.36 3.99 2crwA17 GLN 130 HB2 -0.10 0.14 0.26 -0.04 2.15 2.41 2crwA17 GLN 130 HB3 -0.09 -0.06 0.05 -0.04 2.02 1.88 2crwA17 GLN 130 HG2 -0.04 -0.06 0.07 -0.04 2.40 2.33 2crwA17 GLN 130 HG3 -0.04 0.23 0.18 -0.04 2.39 2.72 2crwA17 GLN 130 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.88 2crwA17 GLN 130 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 2crwA17 ALA 131 H -0.16 0.38 -0.05 -0.55 8.40 8.02 2crwA17 ALA 131 HA -0.31 0.04 0.43 -0.75 4.34 3.75 2crwA17 ALA 131 HB3 -0.47 0.01 0.07 -0.04 1.41 0.98 2crwA17 THR 132 H -0.07 0.46 -0.20 -0.55 8.28 7.92 2crwA17 THR 132 HA -0.02 0.02 0.37 -0.75 4.39 4.00 2crwA17 THR 132 HB 0.11 0.05 0.18 -0.04 4.32 4.62 2crwA17 THR 132 HG23 0.15 -0.04 -0.15 -0.04 1.22 1.14 2crwA17 ARG 133 H -0.01 0.75 -0.04 -0.55 8.46 8.60 2crwA17 ARG 133 HA -0.03 -0.01 0.52 -0.75 4.34 4.06 2crwA17 ARG 133 HB2 0.00 -0.04 0.13 -0.04 1.90 1.94 2crwA17 ARG 133 HB3 -0.02 0.10 0.11 -0.04 1.80 1.95 2crwA17 ARG 133 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.53 2crwA17 ARG 133 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.64 2crwA17 ARG 133 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2crwA17 ARG 133 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2crwA17 LYS 134 H -0.06 0.53 -0.20 -0.55 8.42 8.13 2crwA17 LYS 134 HA -0.05 -0.05 0.37 -0.75 4.32 3.83 2crwA17 LYS 134 HB2 -0.11 0.11 0.18 -0.04 1.87 2.00 2crwA17 LYS 134 HB3 -0.07 0.13 0.19 -0.04 1.79 2.00 2crwA17 LYS 134 HG2 -0.02 -0.07 -0.00 -0.04 1.46 1.32 2crwA17 LYS 134 HG3 0.02 0.02 -0.22 -0.04 1.46 1.24 2crwA17 LYS 134 HD2 -0.04 0.00 0.05 -0.04 1.69 1.65 2crwA17 LYS 134 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.52 2crwA17 LYS 134 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2crwA17 LYS 134 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2crwA17 HIS 135 H 0.03 0.32 -0.29 -0.55 8.41 7.92 2crwA17 HIS 135 HA -0.04 0.19 0.85 -0.75 4.63 4.87 2crwA17 HIS 135 HB2 0.06 -0.07 -0.08 -0.04 3.26 3.13 2crwA17 HIS 135 HB3 -0.02 0.16 0.13 -0.04 3.20 3.42 2crwA17 HIS 135 HD2 0.06 0.03 -0.15 -0.04 6.97 6.86 2crwA17 HIS 135 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 2crwA17 GLY 136 H -0.03 0.50 -0.28 -0.55 8.43 8.08 2crwA17 GLY 136 HA2 -0.11 0.05 0.41 -0.51 4.01 3.86 2crwA17 GLY 136 HA3 -0.07 -0.08 0.34 -0.51 4.01 3.69 2crwA17 THR 137 H -0.16 0.10 0.13 -0.55 8.28 7.80 2crwA17 THR 137 HA -1.13 0.12 0.89 -0.75 4.39 3.51 2crwA17 THR 137 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 2crwA17 THR 137 HG23 -0.08 -0.02 -0.29 -0.04 1.22 0.79 2crwA17 ASP 138 H -0.53 0.38 -0.18 -0.55 8.40 7.52 2crwA17 ASP 138 HA -0.23 -0.03 0.54 -0.75 4.63 4.15 2crwA17 ASP 138 HB2 -0.42 0.07 -0.27 -0.04 2.71 2.05 2crwA17 ASP 138 HB3 -1.41 0.04 -0.07 -0.04 2.70 1.22 2crwA17 LEU 139 H -0.11 0.12 0.06 -0.55 8.37 7.89 2crwA17 LEU 139 HA 0.03 0.01 0.42 -0.75 4.35 4.05 2crwA17 LEU 139 HB2 -0.11 0.03 0.17 -0.04 1.64 1.70 2crwA17 LEU 139 HB3 -0.26 -0.00 0.07 -0.04 1.64 1.41 2crwA17 LEU 139 HG -0.06 0.01 0.03 -0.04 1.64 1.59 2crwA17 LEU 139 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 2crwA17 LEU 139 HD23 0.17 -0.03 -0.00 -0.04 0.89 0.99 2crwA17 TRP 140 H 0.53 0.22 0.33 -0.55 7.97 8.50 2crwA17 TRP 140 HA 0.15 0.07 0.24 -0.75 4.62 4.33 2crwA17 TRP 140 HB2 0.04 -0.00 0.06 -0.04 3.23 3.29 2crwA17 TRP 140 HB3 0.02 0.08 0.15 -0.04 3.23 3.44 2crwA17 TRP 140 HD1 0.02 -0.00 -0.20 -0.04 7.22 6.99 2crwA17 TRP 140 HE1 0.01 -0.00 -0.09 -0.04 10.20 10.08 2crwA17 TRP 140 HE3 -0.01 0.09 0.11 -0.04 7.59 7.73 2crwA17 TRP 140 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.41 2crwA17 TRP 140 HZ3 0.07 -0.01 -0.02 -0.04 7.13 7.13 2crwA17 TRP 140 HH2 0.01 0.02 -0.00 -0.04 7.19 7.17 2crwA17 LEU 141 H -1.00 -0.17 -0.83 -0.55 8.37 5.81 2crwA17 LEU 141 HA -0.61 -0.05 0.26 -0.75 4.35 3.20 2crwA17 LEU 141 HB2 -0.44 0.02 -0.05 -0.04 1.64 1.13 2crwA17 LEU 141 HB3 -0.33 0.03 -0.00 -0.04 1.64 1.29 2crwA17 LEU 141 HG -0.50 -0.01 -0.03 -0.04 1.64 1.05 2crwA17 LEU 141 HD13 -0.52 -0.00 -0.01 -0.04 0.93 0.36 2crwA17 LEU 141 HD23 -2.11 -0.03 -0.06 -0.04 0.89 -1.34 2crwA17 ASP 142 H -0.14 0.00 0.13 -0.55 8.40 7.84 2crwA17 ASP 142 HA -0.02 0.03 0.37 -0.75 4.63 4.25 2crwA17 ASP 142 HB2 -0.06 -0.04 0.13 -0.04 2.71 2.70 2crwA17 ASP 142 HB3 -0.03 -0.01 -0.07 -0.04 2.70 2.55 2crwA17 SER 143 H -0.01 0.11 0.11 -0.55 8.46 8.12 2crwA17 SER 143 HA -0.04 0.18 0.81 -0.75 4.49 4.69 2crwA17 SER 143 HB2 0.01 0.15 0.03 -0.04 3.95 4.10 2crwA17 SER 143 HB3 0.02 -0.05 0.20 -0.04 3.93 4.06 2crwA17 SER 144 H -0.03 0.33 -0.10 -0.55 8.46 8.11 2crwA17 SER 144 HA -0.01 0.13 0.91 -0.75 4.49 4.76 2crwA17 SER 144 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.86 2crwA17 SER 144 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77 2crwA17 GLY 145 H -0.01 0.12 0.10 -0.55 8.43 8.10 2crwA17 GLY 145 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2crwA17 GLY 145 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2crwA17 PRO 146 HA -0.02 0.08 0.36 -0.51 4.44 4.35 2crwA17 PRO 146 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.12 2crwA17 PRO 146 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.96 2crwA17 PRO 146 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.98 2crwA17 PRO 146 HG3 -0.00 0.07 -0.05 -0.04 2.03 2.01 2crwA17 PRO 146 HD2 -0.00 0.04 0.11 -0.04 3.68 3.78 2crwA17 PRO 146 HD3 -0.01 0.11 -0.28 -0.04 3.65 3.43 2crwA17 SER 147 H -0.01 0.18 0.15 -0.55 8.46 8.23 2crwA17 SER 147 HA -0.00 0.16 0.87 -0.75 4.49 4.75 2crwA17 SER 147 HB2 -0.01 0.08 -0.12 -0.04 3.95 3.87 2crwA17 SER 147 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.85 2crwA17 SER 148 H -0.00 0.12 0.10 -0.55 8.46 8.13 2crwA17 SER 148 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 2crwA17 SER 148 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2crwA17 SER 148 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 2crwA17 GLY 149 H 0.01 0.05 0.16 -0.55 8.43 8.09 2crwA17 GLY 149 HA2 0.00 0.17 0.44 -0.51 4.01 4.11 2crwA17 GLY 149 HA3 0.01 0.02 0.24 -0.51 4.01 3.78