============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 31 0.900 6.539 -5.797 15.535 -99.200 -91.000 HIS 34 0.900 10.732 2.927 7.432 -99.200 -91.000 PHE 43 1.000 5.814 3.949 -2.053 -99.200 -91.000 TYR 59 0.840 -11.268 -2.764 5.441 -99.200 -91.000 TYR 60 0.840 -6.734 -2.762 -2.328 -99.200 -91.000 TYR 73 0.840 12.057 -1.800 -0.055 -99.200 -91.000 TRP 74 1.040 8.038 -8.343 4.387 -99.200 -91.000 TRP6 74 1.020 9.994 -7.366 5.245 -99.200 -91.000 PHE 76 1.000 -1.855 -4.345 5.639 -99.200 -91.000 TRP 79 1.040 -9.437 -8.815 0.916 -99.200 -91.000 TRP6 79 1.020 -7.220 -9.502 0.565 -99.200 -91.000 HIS 103 0.900 1.695 -6.965 -6.187 -99.200 -91.000 PHE 104 1.000 1.829 1.524 -2.405 -99.200 -91.000 TYR 108 0.840 -4.015 4.025 -5.091 -99.200 -91.000 TRP 116 1.040 1.374 6.218 -6.326 -99.200 -91.000 TRP6 116 1.020 0.592 5.760 -4.160 -99.200 -91.000 HIS 117 0.900 3.485 8.746 -9.162 -99.200 -91.000 PHE 121 1.000 -9.587 8.151 -8.252 -99.200 -91.000 TYR 124 0.840 -13.674 4.615 -15.186 -99.200 -91.000 PHE 128 1.000 -11.895 -1.520 -3.816 -99.200 -91.000 TYR 129 0.840 -14.620 6.087 -2.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr9A17 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 2cr9A17 GLY 1 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.64 2cr9A17 SER 2 H -0.00 0.27 0.19 -0.55 8.46 8.38 2cr9A17 SER 2 HA -0.00 0.08 0.41 -0.75 4.49 4.23 2cr9A17 SER 2 HB2 0.00 -0.02 -0.41 -0.04 3.95 3.49 2cr9A17 SER 2 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.81 2cr9A17 SER 3 H 0.00 0.34 0.24 -0.55 8.46 8.50 2cr9A17 SER 3 HA -0.00 0.08 0.45 -0.75 4.49 4.27 2cr9A17 SER 3 HB2 -0.00 0.08 -0.33 -0.04 3.95 3.66 2cr9A17 SER 3 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.79 2cr9A17 GLY 4 H -0.00 0.33 0.25 -0.55 8.43 8.46 2cr9A17 GLY 4 HA2 0.00 0.10 0.49 -0.51 4.01 4.09 2cr9A17 GLY 4 HA3 0.00 0.06 0.37 -0.51 4.01 3.92 2cr9A17 SER 5 H 0.00 0.34 0.25 -0.55 8.46 8.51 2cr9A17 SER 5 HA 0.00 0.10 0.48 -0.75 4.49 4.31 2cr9A17 SER 5 HB2 0.00 -0.04 -0.36 -0.04 3.95 3.50 2cr9A17 SER 5 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 2cr9A17 SER 6 H 0.00 0.35 0.25 -0.55 8.46 8.51 2cr9A17 SER 6 HA 0.00 0.10 0.43 -0.75 4.49 4.26 2cr9A17 SER 6 HB2 0.00 -0.01 -0.42 -0.04 3.95 3.48 2cr9A17 SER 6 HB3 0.00 -0.01 -0.09 -0.04 3.93 3.79 2cr9A17 GLY 7 H 0.00 0.21 0.07 -0.55 8.43 8.17 2cr9A17 GLY 7 HA2 0.00 0.05 0.55 -0.51 4.01 4.10 2cr9A17 GLY 7 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 2cr9A17 LYS 8 H 0.00 0.18 0.18 -0.55 8.42 8.22 2cr9A17 LYS 8 HA 0.00 0.23 1.00 -0.75 4.32 4.80 2cr9A17 LYS 8 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2cr9A17 LYS 8 HB3 0.00 0.04 0.09 -0.04 1.79 1.87 2cr9A17 LYS 8 HG2 0.00 -0.05 -0.32 -0.04 1.46 1.05 2cr9A17 LYS 8 HG3 0.00 0.00 -0.04 -0.04 1.46 1.38 2cr9A17 LYS 8 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2cr9A17 LYS 8 HD3 0.00 0.05 0.11 -0.04 1.68 1.80 2cr9A17 LYS 8 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 2cr9A17 LYS 8 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2cr9A17 SER 9 H 0.00 0.33 0.25 -0.55 8.46 8.49 2cr9A17 SER 9 HA 0.00 0.09 0.44 -0.75 4.49 4.26 2cr9A17 SER 9 HB2 0.00 -0.01 -0.45 -0.04 3.95 3.44 2cr9A17 SER 9 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2cr9A17 GLU 10 H 0.00 0.31 0.19 -0.55 8.60 8.56 2cr9A17 GLU 10 HA 0.00 0.03 0.45 -0.75 4.29 4.01 2cr9A17 GLU 10 HB2 0.00 -0.05 -0.40 -0.04 2.09 1.60 2cr9A17 GLU 10 HB3 0.00 0.13 -0.05 -0.04 1.99 2.03 2cr9A17 GLU 10 HG2 0.00 -0.11 0.23 -0.04 2.34 2.41 2cr9A17 GLU 10 HG3 0.00 0.07 0.19 -0.04 2.34 2.56 2cr9A17 LYS 11 H 0.00 0.09 0.16 -0.55 8.42 8.11 2cr9A17 LYS 11 HA 0.00 0.13 0.59 -0.75 4.32 4.29 2cr9A17 LYS 11 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2cr9A17 LYS 11 HB3 0.00 0.00 0.09 -0.04 1.79 1.85 2cr9A17 LYS 11 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 2cr9A17 LYS 11 HG3 0.00 0.00 -0.12 -0.04 1.46 1.30 2cr9A17 LYS 11 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2cr9A17 LYS 11 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2cr9A17 LYS 11 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2cr9A17 LYS 11 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2cr9A17 ARG 12 H 0.00 0.22 0.13 -0.55 8.46 8.27 2cr9A17 ARG 12 HA 0.00 0.01 0.54 -0.75 4.34 4.14 2cr9A17 ARG 12 HB2 0.00 0.05 -0.37 -0.04 1.90 1.54 2cr9A17 ARG 12 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 2cr9A17 ARG 12 HG2 0.00 -0.07 0.16 -0.04 1.67 1.73 2cr9A17 ARG 12 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 2cr9A17 ARG 12 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 2cr9A17 ARG 12 HD3 0.01 0.10 -0.02 -0.04 3.22 3.26 2cr9A17 MET 13 H 0.00 0.08 0.12 -0.55 8.47 8.12 2cr9A17 MET 13 HA 0.00 0.07 0.43 -0.75 4.52 4.26 2cr9A17 MET 13 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 2cr9A17 MET 13 HB3 0.00 0.04 -0.02 -0.04 2.03 2.01 2cr9A17 MET 13 HG2 0.00 0.05 0.12 -0.04 2.63 2.76 2cr9A17 MET 13 HG3 0.00 -0.01 0.09 -0.04 2.56 2.60 2cr9A17 MET 13 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2cr9A17 LYS 14 H 0.01 0.29 0.26 -0.55 8.42 8.41 2cr9A17 LYS 14 HA 0.01 0.08 0.48 -0.75 4.32 4.13 2cr9A17 LYS 14 HB2 0.01 -0.01 -0.20 -0.04 1.87 1.63 2cr9A17 LYS 14 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 2cr9A17 LYS 14 HG2 0.01 0.13 0.31 -0.04 1.46 1.87 2cr9A17 LYS 14 HG3 0.01 0.04 -0.05 -0.04 1.46 1.41 2cr9A17 LYS 14 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2cr9A17 LYS 14 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2cr9A17 LYS 14 HE2 0.01 0.01 0.08 -0.04 2.99 3.05 2cr9A17 LYS 14 HE3 0.01 -0.08 0.14 -0.04 2.99 3.01 2cr9A17 LEU 15 H 0.01 0.22 0.16 -0.55 8.37 8.21 2cr9A17 LEU 15 HA 0.01 0.18 1.03 -0.75 4.35 4.81 2cr9A17 LEU 15 HB2 0.01 -0.04 0.09 -0.04 1.64 1.66 2cr9A17 LEU 15 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 2cr9A17 LEU 15 HG 0.01 -0.00 -0.02 -0.04 1.64 1.58 2cr9A17 LEU 15 HD13 0.01 0.03 0.07 -0.04 0.93 1.00 2cr9A17 LEU 15 HD23 0.01 0.04 -0.23 -0.04 0.89 0.67 2cr9A17 THR 16 H 0.00 0.20 0.17 -0.55 8.28 8.11 2cr9A17 THR 16 HA 0.01 0.17 0.95 -0.75 4.39 4.76 2cr9A17 THR 16 HB 0.00 0.10 0.07 -0.04 4.32 4.45 2cr9A17 THR 16 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 2cr9A17 LEU 17 H -0.01 0.14 0.16 -0.55 8.37 8.12 2cr9A17 LEU 17 HA -0.01 0.11 0.76 -0.75 4.35 4.46 2cr9A17 LEU 17 HB2 -0.02 0.00 0.07 -0.04 1.64 1.66 2cr9A17 LEU 17 HB3 -0.02 0.13 -0.01 -0.04 1.64 1.70 2cr9A17 LEU 17 HG 0.01 -0.02 -0.18 -0.04 1.64 1.42 2cr9A17 LEU 17 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 2cr9A17 LEU 17 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2cr9A17 LYS 18 H -0.02 0.02 0.15 -0.55 8.42 8.02 2cr9A17 LYS 18 HA -0.05 0.22 0.93 -0.75 4.32 4.68 2cr9A17 LYS 18 HB2 -0.01 0.00 -0.06 -0.04 1.87 1.76 2cr9A17 LYS 18 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.77 2cr9A17 LYS 18 HG2 -0.02 0.06 0.07 -0.04 1.46 1.52 2cr9A17 LYS 18 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2cr9A17 LYS 18 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 2cr9A17 LYS 18 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 2cr9A17 LYS 18 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2cr9A17 LYS 18 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2cr9A17 GLY 19 H -0.01 -0.01 0.16 -0.55 8.43 8.02 2cr9A17 GLY 19 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 2cr9A17 GLY 19 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2cr9A17 GLY 20 H 0.00 0.24 0.16 -0.55 8.43 8.29 2cr9A17 GLY 20 HA2 0.03 0.01 0.24 -0.51 4.01 3.78 2cr9A17 GLY 20 HA3 -0.01 0.13 0.51 -0.51 4.01 4.14 2cr9A17 ALA 21 H 0.03 0.16 0.11 -0.55 8.40 8.16 2cr9A17 ALA 21 HA 0.04 0.23 0.92 -0.75 4.34 4.78 2cr9A17 ALA 21 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 2cr9A17 ALA 22 H 0.03 0.20 0.13 -0.55 8.40 8.21 2cr9A17 ALA 22 HA 0.01 0.16 0.94 -0.75 4.34 4.69 2cr9A17 ALA 22 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2cr9A17 VAL 23 H -0.01 0.18 0.11 -0.55 8.24 7.97 2cr9A17 VAL 23 HA -0.04 0.02 0.25 -0.75 4.13 3.61 2cr9A17 VAL 23 HB -0.08 0.19 -0.21 -0.04 2.12 1.98 2cr9A17 VAL 23 HG13 -0.19 -0.06 -0.28 -0.04 0.97 0.41 2cr9A17 VAL 23 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.55 2cr9A17 ASP 24 H -0.31 0.05 0.08 -0.55 8.40 7.67 2cr9A17 ASP 24 HA -0.20 0.30 0.50 -0.75 4.63 4.47 2cr9A17 ASP 24 HB2 -1.00 0.05 0.10 -0.04 2.71 1.82 2cr9A17 ASP 24 HB3 -1.17 -0.27 -0.03 -0.04 2.70 1.20 2cr9A17 PRO 25 HA -0.25 0.04 0.48 -0.51 4.44 4.19 2cr9A17 PRO 25 HB2 -0.13 0.08 -0.01 -0.04 2.28 2.18 2cr9A17 PRO 25 HB3 -0.15 0.08 0.07 -0.04 2.02 1.98 2cr9A17 PRO 25 HG2 -0.09 0.07 0.04 -0.04 2.03 2.01 2cr9A17 PRO 25 HG3 -0.09 0.11 0.06 -0.04 2.03 2.07 2cr9A17 PRO 25 HD2 -0.14 0.07 0.20 -0.04 3.68 3.77 2cr9A17 PRO 25 HD3 -0.13 0.27 0.23 -0.04 3.65 3.98 2cr9A17 ASP 26 H -0.26 0.11 -0.24 -0.55 8.40 7.46 2cr9A17 ASP 26 HA -0.08 0.19 0.40 -0.75 4.63 4.38 2cr9A17 ASP 26 HB2 0.00 -0.07 -0.07 -0.04 2.71 2.53 2cr9A17 ASP 26 HB3 0.11 0.06 -0.04 -0.04 2.70 2.78 2cr9A17 SER 27 H -0.45 0.08 -0.47 -0.55 8.46 7.08 2cr9A17 SER 27 HA -0.06 0.19 0.46 -0.75 4.49 4.33 2cr9A17 SER 27 HB2 -0.10 0.01 0.01 -0.04 3.95 3.83 2cr9A17 SER 27 HB3 -0.55 -0.01 0.01 -0.04 3.93 3.33 2cr9A17 GLY 28 H -0.26 0.15 -0.43 -0.55 8.43 7.34 2cr9A17 GLY 28 HA2 -0.28 0.14 0.29 -0.51 4.01 3.65 2cr9A17 GLY 28 HA3 -0.16 0.21 0.46 -0.51 4.01 4.02 2cr9A17 LEU 29 H -0.29 0.12 -0.81 -0.55 8.37 6.85 2cr9A17 LEU 29 HA -0.24 0.07 0.48 -0.75 4.35 3.91 2cr9A17 LEU 29 HB2 -0.26 0.03 -0.11 -0.04 1.64 1.25 2cr9A17 LEU 29 HB3 -0.20 0.02 -0.13 -0.04 1.64 1.29 2cr9A17 LEU 29 HG -0.66 -0.05 -0.04 -0.04 1.64 0.85 2cr9A17 LEU 29 HD13 -1.05 0.08 -0.16 -0.04 0.93 -0.24 2cr9A17 LEU 29 HD23 -0.37 0.01 -0.16 -0.04 0.89 0.33 2cr9A17 GLU 30 H -0.28 0.03 -0.67 -0.55 8.60 7.13 2cr9A17 GLU 30 HA -0.14 0.01 0.10 -0.75 4.29 3.51 2cr9A17 GLU 30 HB2 -0.18 0.07 -0.15 -0.04 2.09 1.80 2cr9A17 GLU 30 HB3 -0.23 -0.01 -0.58 -0.04 1.99 1.13 2cr9A17 GLU 30 HG2 -0.42 -0.11 -0.05 -0.04 2.34 1.73 2cr9A17 GLU 30 HG3 -0.76 -0.02 -0.17 -0.04 2.34 1.36 2cr9A17 HIS 31 H -0.15 0.11 -0.57 -0.55 8.41 7.26 2cr9A17 HIS 31 HA -0.06 0.24 0.87 -0.75 4.63 4.93 2cr9A17 HIS 31 HB2 -0.06 -0.00 0.08 -0.04 3.26 3.24 2cr9A17 HIS 31 HB3 -0.06 -0.01 -0.08 -0.04 3.20 3.01 2cr9A17 HIS 31 HD2 -0.06 -0.01 -0.04 -0.04 6.97 6.82 2cr9A17 HIS 31 HE1 -0.13 -0.05 0.06 -0.04 7.75 7.58 2cr9A17 SER 32 H 0.09 -0.17 -0.21 -0.55 8.46 7.63 2cr9A17 SER 32 HA -0.07 0.18 0.84 -0.75 4.49 4.68 2cr9A17 SER 32 HB2 -0.31 -0.18 0.13 -0.04 3.95 3.54 2cr9A17 SER 32 HB3 -0.19 -0.00 0.03 -0.04 3.93 3.73 2cr9A17 ALA 33 H -0.21 -0.15 0.21 -0.55 8.40 7.70 2cr9A17 ALA 33 HA -0.20 0.14 0.84 -0.75 4.34 4.37 2cr9A17 ALA 33 HB3 -0.14 -0.01 -0.17 -0.04 1.41 1.05 2cr9A17 HIS 34 H -0.29 0.32 0.25 -0.55 8.41 8.14 2cr9A17 HIS 34 HA -0.04 0.09 0.69 -0.75 4.63 4.61 2cr9A17 HIS 34 HB2 -0.03 0.04 0.12 -0.04 3.26 3.35 2cr9A17 HIS 34 HB3 -0.03 0.12 -0.18 -0.04 3.20 3.06 2cr9A17 HIS 34 HD2 -0.03 0.02 -0.05 -0.04 6.97 6.87 2cr9A17 HIS 34 HE1 -0.06 -0.07 -0.04 -0.04 7.75 7.53 2cr9A17 VAL 35 H 0.10 0.17 0.08 -0.55 8.24 8.04 2cr9A17 VAL 35 HA 0.07 0.20 0.44 -0.75 4.13 4.09 2cr9A17 VAL 35 HB 0.05 0.04 0.06 -0.04 2.12 2.23 2cr9A17 VAL 35 HG13 0.12 0.03 -0.09 -0.04 0.97 0.99 2cr9A17 VAL 35 HG23 0.07 -0.00 -0.50 -0.04 0.95 0.48 2cr9A17 LEU 36 H -0.08 0.73 0.42 -0.55 8.37 8.89 2cr9A17 LEU 36 HA -0.09 0.12 0.57 -0.75 4.35 4.19 2cr9A17 LEU 36 HB2 -0.26 -0.03 -0.15 -0.04 1.64 1.16 2cr9A17 LEU 36 HB3 -0.89 -0.05 0.06 -0.04 1.64 0.72 2cr9A17 LEU 36 HG -1.50 0.01 -0.30 -0.04 1.64 -0.19 2cr9A17 LEU 36 HD13 -0.09 0.03 0.03 -0.04 0.93 0.85 2cr9A17 LEU 36 HD23 -0.89 -0.02 -0.09 -0.04 0.89 -0.15 2cr9A17 GLU 37 H -0.14 0.21 0.20 -0.55 8.60 8.33 2cr9A17 GLU 37 HA 0.18 0.28 1.05 -0.75 4.29 5.04 2cr9A17 GLU 37 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2cr9A17 GLU 37 HB3 0.05 -0.08 -0.03 -0.04 1.99 1.89 2cr9A17 GLU 37 HG2 0.08 0.05 -0.10 -0.04 2.34 2.33 2cr9A17 GLU 37 HG3 0.08 0.02 -0.08 -0.04 2.34 2.31 2cr9A17 LYS 38 H 0.29 0.58 0.20 -0.55 8.42 8.94 2cr9A17 LYS 38 HA 0.11 0.11 0.71 -0.75 4.32 4.50 2cr9A17 LYS 38 HB2 0.17 0.04 -0.27 -0.04 1.87 1.77 2cr9A17 LYS 38 HB3 0.42 0.03 -0.12 -0.04 1.79 2.08 2cr9A17 LYS 38 HG2 0.16 0.04 -0.07 -0.04 1.46 1.55 2cr9A17 LYS 38 HG3 0.10 -0.04 0.14 -0.04 1.46 1.62 2cr9A17 LYS 38 HD2 0.06 0.00 -0.03 -0.04 1.69 1.69 2cr9A17 LYS 38 HD3 0.18 -0.01 -0.08 -0.04 1.68 1.73 2cr9A17 LYS 38 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 2cr9A17 LYS 38 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2cr9A17 GLY 39 H 0.10 0.16 0.12 -0.55 8.43 8.27 2cr9A17 GLY 39 HA2 0.08 0.04 0.32 -0.51 4.01 3.94 2cr9A17 GLY 39 HA3 0.12 0.08 0.33 -0.51 4.01 4.03 2cr9A17 GLY 40 H 0.08 0.00 -0.31 -0.55 8.43 7.66 2cr9A17 GLY 40 HA2 0.07 -0.02 0.20 -0.51 4.01 3.74 2cr9A17 GLY 40 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 2cr9A17 LYS 41 H 0.15 0.19 -0.22 -0.55 8.42 7.99 2cr9A17 LYS 41 HA 0.13 0.17 0.85 -0.75 4.32 4.73 2cr9A17 LYS 41 HB2 0.24 0.14 -0.03 -0.04 1.87 2.17 2cr9A17 LYS 41 HB3 0.26 -0.03 0.01 -0.04 1.79 1.99 2cr9A17 LYS 41 HG2 0.13 0.21 -0.39 -0.04 1.46 1.37 2cr9A17 LYS 41 HG3 0.20 -0.06 -0.07 -0.04 1.46 1.49 2cr9A17 LYS 41 HD2 0.11 -0.09 0.14 -0.04 1.69 1.81 2cr9A17 LYS 41 HD3 0.07 0.02 0.06 -0.04 1.68 1.79 2cr9A17 LYS 41 HE2 0.12 -0.03 -0.02 -0.04 2.99 3.03 2cr9A17 LYS 41 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 2cr9A17 VAL 42 H 0.19 0.25 0.18 -0.55 8.24 8.32 2cr9A17 VAL 42 HA 0.24 0.26 1.07 -0.75 4.13 4.95 2cr9A17 VAL 42 HB 0.14 0.06 0.11 -0.04 2.12 2.40 2cr9A17 VAL 42 HG13 0.15 -0.03 -0.16 -0.04 0.97 0.89 2cr9A17 VAL 42 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 2cr9A17 PHE 43 H 0.38 0.66 0.21 -0.55 8.34 9.04 2cr9A17 PHE 43 HA 0.04 0.17 0.59 -0.75 4.62 4.67 2cr9A17 PHE 43 HB2 -0.25 0.10 0.34 -0.04 3.15 3.30 2cr9A17 PHE 43 HB3 -0.93 -0.20 0.33 -0.04 3.06 2.22 2cr9A17 PHE 43 HD2 -1.04 0.02 -0.15 -0.04 7.28 6.07 2cr9A17 PHE 43 HE2 -0.30 -0.05 -0.17 -0.04 7.38 6.82 2cr9A17 PHE 43 HZ -0.23 -0.03 -0.15 -0.04 7.32 6.87 2cr9A17 SER 44 H 0.37 0.50 -0.43 -0.55 8.46 8.36 2cr9A17 SER 44 HA 0.35 0.26 1.08 -0.75 4.49 5.44 2cr9A17 SER 44 HB2 0.19 -0.07 -0.11 -0.04 3.95 3.92 2cr9A17 SER 44 HB3 0.18 -0.01 0.05 -0.04 3.93 4.11 2cr9A17 ALA 45 H 0.38 0.61 0.28 -0.55 8.40 9.13 2cr9A17 ALA 45 HA 0.19 0.22 1.03 -0.75 4.34 5.02 2cr9A17 ALA 45 HB3 0.32 0.00 0.03 -0.04 1.41 1.73 2cr9A17 THR 46 H 0.16 0.25 0.14 -0.55 8.28 8.28 2cr9A17 THR 46 HA 0.20 0.15 1.06 -0.75 4.39 5.04 2cr9A17 THR 46 HB 0.12 -0.02 0.23 -0.04 4.32 4.61 2cr9A17 THR 46 HG23 0.13 0.00 -0.06 -0.04 1.22 1.25 2cr9A17 LEU 47 H 0.23 0.56 0.30 -0.55 8.37 8.91 2cr9A17 LEU 47 HA 0.09 0.25 0.77 -0.75 4.35 4.71 2cr9A17 LEU 47 HB2 0.22 0.14 0.14 -0.04 1.64 2.10 2cr9A17 LEU 47 HB3 0.15 -0.09 -0.06 -0.04 1.64 1.60 2cr9A17 LEU 47 HG 0.21 -0.04 -0.16 -0.04 1.64 1.61 2cr9A17 LEU 47 HD13 -0.53 0.00 -0.09 -0.04 0.93 0.27 2cr9A17 LEU 47 HD23 -0.01 0.01 -0.42 -0.04 0.89 0.43 2cr9A17 GLY 48 H -0.27 0.64 0.36 -0.55 8.43 8.62 2cr9A17 GLY 48 HA2 0.09 0.04 0.97 -0.51 4.01 4.61 2cr9A17 GLY 48 HA3 -0.13 0.02 0.37 -0.51 4.01 3.76 2cr9A17 LEU 49 H -0.10 0.48 0.15 -0.55 8.37 8.35 2cr9A17 LEU 49 HA -0.45 0.23 0.99 -0.75 4.35 4.36 2cr9A17 LEU 49 HB2 -2.29 -0.08 -0.19 -0.04 1.64 -0.96 2cr9A17 LEU 49 HB3 -1.09 -0.08 -0.09 -0.04 1.64 0.33 2cr9A17 LEU 49 HG -0.99 0.32 -0.25 -0.04 1.64 0.68 2cr9A17 LEU 49 HD13 -0.28 -0.06 -0.24 -0.04 0.93 0.32 2cr9A17 LEU 49 HD23 -0.26 -0.07 -0.09 -0.04 0.89 0.43 2cr9A17 VAL 50 H -0.11 0.29 0.16 -0.55 8.24 8.03 2cr9A17 VAL 50 HA -0.03 0.07 1.01 -0.75 4.13 4.42 2cr9A17 VAL 50 HB 0.04 -0.01 0.05 -0.04 2.12 2.15 2cr9A17 VAL 50 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 2cr9A17 VAL 50 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2cr9A17 ASP 51 H -0.01 0.54 0.15 -0.55 8.40 8.54 2cr9A17 ASP 51 HA -0.03 0.11 0.65 -0.75 4.63 4.61 2cr9A17 ASP 51 HB2 -0.00 0.10 0.06 -0.04 2.71 2.83 2cr9A17 ASP 51 HB3 -0.00 -0.26 -0.05 -0.04 2.70 2.35 2cr9A17 ILE 52 H -0.01 0.12 0.25 -0.55 8.25 8.06 2cr9A17 ILE 52 HA 0.00 0.24 0.72 -0.75 4.18 4.39 2cr9A17 ILE 52 HB 0.00 0.08 0.08 -0.04 1.89 2.01 2cr9A17 ILE 52 HG12 0.00 -0.00 -0.06 -0.04 1.49 1.39 2cr9A17 ILE 52 HG13 0.00 0.03 0.10 -0.04 1.21 1.30 2cr9A17 ILE 52 HG23 -0.00 -0.06 0.10 -0.04 0.93 0.93 2cr9A17 ILE 52 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 2cr9A17 VAL 53 H -0.01 -0.02 0.13 -0.55 8.24 7.80 2cr9A17 VAL 53 HA -0.00 0.22 0.59 -0.75 4.13 4.19 2cr9A17 VAL 53 HB -0.00 0.08 0.04 -0.04 2.12 2.20 2cr9A17 VAL 53 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2cr9A17 VAL 53 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.97 2cr9A17 LYS 54 H -0.00 -0.02 -0.02 -0.55 8.42 7.82 2cr9A17 LYS 54 HA 0.01 0.16 0.39 -0.75 4.32 4.12 2cr9A17 LYS 54 HB2 0.00 -0.11 0.05 -0.04 1.87 1.77 2cr9A17 LYS 54 HB3 0.01 0.05 -0.00 -0.04 1.79 1.80 2cr9A17 LYS 54 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.36 2cr9A17 LYS 54 HG3 0.00 0.02 0.00 -0.04 1.46 1.44 2cr9A17 LYS 54 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2cr9A17 LYS 54 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 2cr9A17 LYS 54 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2cr9A17 LYS 54 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2cr9A17 GLY 55 H 0.00 -0.14 -1.12 -0.55 8.43 6.64 2cr9A17 GLY 55 HA2 0.01 0.18 0.21 -0.51 4.01 3.90 2cr9A17 GLY 55 HA3 0.01 0.06 0.26 -0.51 4.01 3.82 2cr9A17 THR 56 H 0.01 -0.07 -0.15 -0.55 8.28 7.53 2cr9A17 THR 56 HA 0.03 0.24 0.91 -0.75 4.39 4.81 2cr9A17 THR 56 HB 0.04 0.01 0.08 -0.04 4.32 4.41 2cr9A17 THR 56 HG23 0.02 0.06 -0.22 -0.04 1.22 1.04 2cr9A17 ASN 57 H 0.05 0.15 0.23 -0.55 8.53 8.41 2cr9A17 ASN 57 HA 0.03 0.22 1.15 -0.75 4.76 5.41 2cr9A17 ASN 57 HB2 0.05 0.06 0.05 -0.04 2.88 2.99 2cr9A17 ASN 57 HB3 0.08 -0.32 0.12 -0.04 2.79 2.63 2cr9A17 ASN 57 HD21 0.04 -0.03 0.00 -0.04 7.03 7.01 2cr9A17 ASN 57 HD22 0.05 0.06 -0.02 -0.04 7.74 7.79 2cr9A17 SER 58 H 0.05 0.56 0.42 -0.55 8.46 8.95 2cr9A17 SER 58 HA 0.19 0.23 0.73 -0.75 4.49 4.88 2cr9A17 SER 58 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 2cr9A17 SER 58 HB3 0.21 -0.06 -0.01 -0.04 3.93 4.03 2cr9A17 TYR 59 H 0.12 0.56 0.20 -0.55 8.29 8.62 2cr9A17 TYR 59 HA 0.17 0.08 1.03 -0.75 4.56 5.09 2cr9A17 TYR 59 HB2 0.09 0.05 0.02 -0.04 3.06 3.17 2cr9A17 TYR 59 HB3 0.08 -0.07 -0.20 -0.04 2.98 2.74 2cr9A17 TYR 59 HD2 0.07 -0.03 -0.32 -0.04 7.15 6.82 2cr9A17 TYR 59 HE2 0.01 0.06 -0.14 -0.04 6.85 6.74 2cr9A17 TYR 60 H 0.38 0.26 -0.06 -0.55 8.29 8.32 2cr9A17 TYR 60 HA -0.13 0.40 1.11 -0.75 4.56 5.19 2cr9A17 TYR 60 HB2 -0.62 -0.06 -0.03 -0.04 3.06 2.32 2cr9A17 TYR 60 HB3 -0.30 -0.09 0.08 -0.04 2.98 2.62 2cr9A17 TYR 60 HD2 -0.30 -0.07 -0.17 -0.04 7.15 6.57 2cr9A17 TYR 60 HE2 -0.20 -0.04 -0.14 -0.04 6.85 6.42 2cr9A17 LYS 61 H -0.26 0.39 0.25 -0.55 8.42 8.25 2cr9A17 LYS 61 HA 0.14 0.18 1.13 -0.75 4.32 5.01 2cr9A17 LYS 61 HB2 0.16 0.02 0.06 -0.04 1.87 2.06 2cr9A17 LYS 61 HB3 0.16 -0.07 -0.02 -0.04 1.79 1.83 2cr9A17 LYS 61 HG2 0.19 -0.01 0.10 -0.04 1.46 1.70 2cr9A17 LYS 61 HG3 0.21 -0.00 -0.04 -0.04 1.46 1.58 2cr9A17 LYS 61 HD2 0.23 -0.04 -0.11 -0.04 1.69 1.73 2cr9A17 LYS 61 HD3 0.20 0.07 -0.20 -0.04 1.68 1.71 2cr9A17 LYS 61 HE2 0.14 0.01 -0.06 -0.04 2.99 3.04 2cr9A17 LYS 61 HE3 0.18 -0.05 -0.07 -0.04 2.99 3.01 2cr9A17 LEU 62 H 0.20 0.68 0.37 -0.55 8.37 9.08 2cr9A17 LEU 62 HA 0.03 0.25 1.10 -0.75 4.35 4.98 2cr9A17 LEU 62 HB2 0.24 -0.01 -0.12 -0.04 1.64 1.72 2cr9A17 LEU 62 HB3 0.16 -0.02 0.16 -0.04 1.64 1.89 2cr9A17 LEU 62 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 2cr9A17 LEU 62 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2cr9A17 LEU 62 HD23 -0.86 -0.06 0.06 -0.04 0.89 -0.01 2cr9A17 GLN 63 H 0.38 0.45 0.25 -0.55 8.47 9.00 2cr9A17 GLN 63 HA 0.49 0.50 1.11 -0.75 4.36 5.71 2cr9A17 GLN 63 HB2 0.39 -0.15 0.07 -0.04 2.15 2.43 2cr9A17 GLN 63 HB3 0.23 0.02 0.02 -0.04 2.02 2.25 2cr9A17 GLN 63 HG2 0.32 0.26 -0.54 -0.04 2.40 2.40 2cr9A17 GLN 63 HG3 0.40 -0.06 -0.27 -0.04 2.39 2.42 2cr9A17 GLN 63 HE21 0.10 -0.21 -0.07 -0.04 6.97 6.75 2cr9A17 GLN 63 HE22 0.08 0.37 -0.08 -0.04 7.69 8.02 2cr9A17 LEU 64 H 0.15 0.49 0.34 -0.55 8.37 8.80 2cr9A17 LEU 64 HA 0.21 0.15 1.02 -0.75 4.35 4.98 2cr9A17 LEU 64 HB2 -0.54 0.02 0.11 -0.04 1.64 1.20 2cr9A17 LEU 64 HB3 -0.39 -0.08 0.16 -0.04 1.64 1.29 2cr9A17 LEU 64 HG 0.14 0.12 0.16 -0.04 1.64 2.02 2cr9A17 LEU 64 HD13 -0.08 0.01 -0.28 -0.04 0.93 0.55 2cr9A17 LEU 64 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 2cr9A17 LEU 65 H 0.19 0.34 0.27 -0.55 8.37 8.62 2cr9A17 LEU 65 HA 0.04 0.41 0.85 -0.75 4.35 4.89 2cr9A17 LEU 65 HB2 0.15 -0.05 -0.10 -0.04 1.64 1.59 2cr9A17 LEU 65 HB3 0.01 0.01 -0.24 -0.04 1.64 1.38 2cr9A17 LEU 65 HG -0.03 -0.07 -0.23 -0.04 1.64 1.28 2cr9A17 LEU 65 HD13 0.11 0.10 -0.79 -0.04 0.93 0.31 2cr9A17 LEU 65 HD23 0.21 0.02 -0.06 -0.04 0.89 1.01 2cr9A17 GLU 66 H -0.13 0.65 0.27 -0.55 8.60 8.85 2cr9A17 GLU 66 HA -0.57 0.13 1.03 -0.75 4.29 4.13 2cr9A17 GLU 66 HB2 -1.39 0.01 0.00 -0.04 2.09 0.67 2cr9A17 GLU 66 HB3 -0.26 -0.06 -0.15 -0.04 1.99 1.49 2cr9A17 GLU 66 HG2 -0.19 0.09 0.01 -0.04 2.34 2.21 2cr9A17 GLU 66 HG3 -0.35 0.10 -0.36 -0.04 2.34 1.70 2cr9A17 ASP 67 H -0.41 0.55 0.19 -0.55 8.40 8.18 2cr9A17 ASP 67 HA 0.00 0.06 0.42 -0.75 4.63 4.36 2cr9A17 ASP 67 HB2 -0.14 0.06 0.17 -0.04 2.71 2.75 2cr9A17 ASP 67 HB3 -0.03 -0.15 -0.04 -0.04 2.70 2.43 2cr9A17 ASP 68 H -0.15 0.26 0.26 -0.55 8.40 8.22 2cr9A17 ASP 68 HA -0.21 0.13 0.39 -0.75 4.63 4.18 2cr9A17 ASP 68 HB2 -0.04 -0.03 0.06 -0.04 2.71 2.65 2cr9A17 ASP 68 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 2cr9A17 LYS 69 H -0.05 -0.00 -0.36 -0.55 8.42 7.45 2cr9A17 LYS 69 HA -0.02 0.23 0.66 -0.75 4.32 4.44 2cr9A17 LYS 69 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.81 2cr9A17 LYS 69 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 2cr9A17 LYS 69 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.31 2cr9A17 LYS 69 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2cr9A17 LYS 69 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2cr9A17 LYS 69 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2cr9A17 LYS 69 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2cr9A17 LYS 69 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2cr9A17 GLU 70 H -0.09 0.56 -0.71 -0.55 8.60 7.81 2cr9A17 GLU 70 HA -0.14 0.04 0.22 -0.75 4.29 3.65 2cr9A17 GLU 70 HB2 0.04 -0.04 0.19 -0.04 2.09 2.24 2cr9A17 GLU 70 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 2cr9A17 GLU 70 HG2 -0.01 -0.08 -0.64 -0.04 2.34 1.57 2cr9A17 GLU 70 HG3 0.00 0.19 -0.33 -0.04 2.34 2.16 2cr9A17 ASN 71 H -0.07 -0.17 -0.68 -0.55 8.53 7.06 2cr9A17 ASN 71 HA -0.02 0.18 0.52 -0.75 4.76 4.70 2cr9A17 ASN 71 HB2 -0.00 -0.18 0.13 -0.04 2.88 2.78 2cr9A17 ASN 71 HB3 -0.02 0.03 0.04 -0.04 2.79 2.80 2cr9A17 ASN 71 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2cr9A17 ASN 71 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 2cr9A17 ARG 72 H -0.13 0.04 0.13 -0.55 8.46 7.95 2cr9A17 ARG 72 HA -0.07 0.31 0.91 -0.75 4.34 4.74 2cr9A17 ARG 72 HB2 -0.86 -0.07 -0.05 -0.04 1.90 0.88 2cr9A17 ARG 72 HB3 -0.44 0.23 0.13 -0.04 1.80 1.67 2cr9A17 ARG 72 HG2 -0.15 0.10 -0.06 -0.04 1.67 1.51 2cr9A17 ARG 72 HG3 -0.11 -0.13 -0.63 -0.04 1.67 0.76 2cr9A17 ARG 72 HD2 -0.05 -0.09 -0.03 -0.04 3.22 3.01 2cr9A17 ARG 72 HD3 -0.11 0.04 -0.04 -0.04 3.22 3.06 2cr9A17 TYR 73 H -0.17 0.36 0.09 -0.55 8.29 8.02 2cr9A17 TYR 73 HA -0.09 0.13 1.05 -0.75 4.56 4.90 2cr9A17 TYR 73 HB2 -0.17 -0.03 -0.06 -0.04 3.06 2.75 2cr9A17 TYR 73 HB3 -0.08 0.13 0.13 -0.04 2.98 3.12 2cr9A17 TYR 73 HD2 -0.16 0.03 -0.22 -0.04 7.15 6.76 2cr9A17 TYR 73 HE2 -0.13 0.10 -0.12 -0.04 6.85 6.65 2cr9A17 TRP 74 H 0.37 0.55 0.36 -0.55 7.97 8.71 2cr9A17 TRP 74 HA 0.09 0.31 1.16 -0.75 4.62 5.42 2cr9A17 TRP 74 HB2 0.03 -0.09 0.01 -0.04 3.23 3.14 2cr9A17 TRP 74 HB3 0.08 -0.03 0.04 -0.04 3.23 3.28 2cr9A17 TRP 74 HD1 0.05 -0.03 -0.37 -0.04 7.22 6.82 2cr9A17 TRP 74 HE1 0.01 0.03 -0.10 -0.04 10.20 10.10 2cr9A17 TRP 74 HE3 -0.08 -0.03 -0.26 -0.04 7.59 7.18 2cr9A17 TRP 74 HZ2 -0.01 0.04 -0.09 -0.04 7.44 7.33 2cr9A17 TRP 74 HZ3 -0.15 -0.04 -0.13 -0.04 7.13 6.77 2cr9A17 TRP 74 HH2 -0.06 -0.02 -0.08 -0.04 7.19 6.99 2cr9A17 ILE 75 H 0.35 0.35 0.30 -0.55 8.25 8.69 2cr9A17 ILE 75 HA 0.31 0.15 1.05 -0.75 4.18 4.93 2cr9A17 ILE 75 HB 0.26 -0.02 0.13 -0.04 1.89 2.22 2cr9A17 ILE 75 HG12 0.21 -0.02 -0.51 -0.04 1.49 1.13 2cr9A17 ILE 75 HG13 0.26 -0.00 -0.05 -0.04 1.21 1.37 2cr9A17 ILE 75 HG23 0.32 0.02 -0.16 -0.04 0.93 1.07 2cr9A17 ILE 75 HD13 0.32 -0.01 0.05 -0.04 0.88 1.19 2cr9A17 PHE 76 H 0.38 0.37 0.27 -0.55 8.34 8.81 2cr9A17 PHE 76 HA 0.11 0.27 0.94 -0.75 4.62 5.18 2cr9A17 PHE 76 HB2 0.08 -0.11 0.08 -0.04 3.15 3.16 2cr9A17 PHE 76 HB3 0.12 0.23 0.31 -0.04 3.06 3.67 2cr9A17 PHE 76 HD2 0.03 0.02 -0.10 -0.04 7.28 7.20 2cr9A17 PHE 76 HE2 -0.02 0.04 -0.15 -0.04 7.38 7.21 2cr9A17 PHE 76 HZ -0.03 0.06 -0.08 -0.04 7.32 7.23 2cr9A17 ARG 77 H -0.25 0.66 0.42 -0.55 8.46 8.73 2cr9A17 ARG 77 HA -0.42 0.28 1.19 -0.75 4.34 4.64 2cr9A17 ARG 77 HB2 0.27 -0.09 0.19 -0.04 1.90 2.22 2cr9A17 ARG 77 HB3 -0.01 0.04 0.05 -0.04 1.80 1.83 2cr9A17 ARG 77 HG2 0.05 0.02 -0.25 -0.04 1.67 1.44 2cr9A17 ARG 77 HG3 0.10 0.09 -0.35 -0.04 1.67 1.46 2cr9A17 ARG 77 HD2 0.22 -0.03 -0.04 -0.04 3.22 3.32 2cr9A17 ARG 77 HD3 0.12 -0.01 -0.08 -0.04 3.22 3.21 2cr9A17 SER 78 H -0.67 0.63 0.37 -0.55 8.46 8.25 2cr9A17 SER 78 HA -0.65 0.26 1.26 -0.75 4.49 4.60 2cr9A17 SER 78 HB2 -0.14 0.06 0.13 -0.04 3.95 3.96 2cr9A17 SER 78 HB3 -0.59 -0.10 0.06 -0.04 3.93 3.26 2cr9A17 TRP 79 H -0.72 0.64 0.47 -0.55 7.97 7.82 2cr9A17 TRP 79 HA -0.62 0.41 0.73 -0.75 4.62 4.39 2cr9A17 TRP 79 HB2 -0.13 -0.10 0.12 -0.04 3.23 3.08 2cr9A17 TRP 79 HB3 -0.27 0.08 -0.18 -0.04 3.23 2.82 2cr9A17 TRP 79 HD1 -0.07 -0.04 -0.21 -0.04 7.22 6.86 2cr9A17 TRP 79 HE1 -0.03 -0.03 -0.09 -0.04 10.20 10.01 2cr9A17 TRP 79 HE3 -0.32 -0.02 -0.50 -0.04 7.59 6.71 2cr9A17 TRP 79 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.26 2cr9A17 TRP 79 HZ3 -0.13 -0.03 -0.07 -0.04 7.13 6.86 2cr9A17 TRP 79 HH2 -0.03 -0.02 -0.12 -0.04 7.19 6.98 2cr9A17 GLY 80 H 0.09 0.08 0.19 -0.55 8.43 8.24 2cr9A17 GLY 80 HA2 0.19 -0.04 0.35 -0.51 4.01 3.99 2cr9A17 GLY 80 HA3 0.03 0.22 0.92 -0.51 4.01 4.66 2cr9A17 ARG 81 H 0.15 0.04 0.12 -0.55 8.46 8.22 2cr9A17 ARG 81 HA 0.18 0.36 0.49 -0.75 4.34 4.61 2cr9A17 ARG 81 HB2 0.11 -0.04 0.05 -0.04 1.90 1.98 2cr9A17 ARG 81 HB3 0.10 -0.07 -0.12 -0.04 1.80 1.66 2cr9A17 ARG 81 HG2 0.07 -0.11 0.13 -0.04 1.67 1.72 2cr9A17 ARG 81 HG3 0.10 0.16 0.14 -0.04 1.67 2.03 2cr9A17 ARG 81 HD2 0.08 -0.04 0.04 -0.04 3.22 3.25 2cr9A17 ARG 81 HD3 0.06 0.03 0.03 -0.04 3.22 3.30 2cr9A17 VAL 82 H 0.12 0.01 0.00 -0.55 8.24 7.82 2cr9A17 VAL 82 HA -0.00 0.28 0.76 -0.75 4.13 4.42 2cr9A17 VAL 82 HB 0.06 -0.13 0.12 -0.04 2.12 2.14 2cr9A17 VAL 82 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2cr9A17 VAL 82 HG23 0.15 0.02 -0.22 -0.04 0.95 0.87 2cr9A17 GLY 83 H 0.04 0.03 0.08 -0.55 8.43 8.04 2cr9A17 GLY 83 HA2 0.01 0.14 0.44 -0.51 4.01 4.09 2cr9A17 GLY 83 HA3 0.02 0.01 0.40 -0.51 4.01 3.93 2cr9A17 THR 84 H 0.02 1.00 -0.12 -0.55 8.28 8.63 2cr9A17 THR 84 HA 0.02 0.09 0.53 -0.75 4.39 4.28 2cr9A17 THR 84 HB 0.05 -0.20 0.06 -0.04 4.32 4.19 2cr9A17 THR 84 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2cr9A17 VAL 85 H 0.02 0.05 0.16 -0.55 8.24 7.93 2cr9A17 VAL 85 HA 0.01 0.24 0.77 -0.75 4.13 4.39 2cr9A17 VAL 85 HB 0.00 0.02 0.07 -0.04 2.12 2.18 2cr9A17 VAL 85 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 2cr9A17 VAL 85 HG23 0.01 -0.03 0.04 -0.04 0.95 0.93 2cr9A17 ILE 86 H 0.03 -0.10 0.03 -0.55 8.25 7.66 2cr9A17 ILE 86 HA 0.02 0.05 0.42 -0.75 4.18 3.91 2cr9A17 ILE 86 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 2cr9A17 ILE 86 HG12 0.03 0.05 0.04 -0.04 1.49 1.57 2cr9A17 ILE 86 HG13 0.03 -0.11 0.10 -0.04 1.21 1.19 2cr9A17 ILE 86 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 2cr9A17 ILE 86 HD13 0.04 0.01 0.04 -0.04 0.88 0.92 2cr9A17 GLY 87 H -0.01 0.13 0.11 -0.55 8.43 8.11 2cr9A17 GLY 87 HA2 0.03 0.17 0.70 -0.51 4.01 4.40 2cr9A17 GLY 87 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 2cr9A17 SER 88 H -0.34 0.38 0.26 -0.55 8.46 8.21 2cr9A17 SER 88 HA -0.29 0.19 1.05 -0.75 4.49 4.68 2cr9A17 SER 88 HB2 -0.69 -0.00 0.09 -0.04 3.95 3.30 2cr9A17 SER 88 HB3 -0.71 0.04 -0.01 -0.04 3.93 3.20 2cr9A17 ASN 89 H -0.36 0.26 0.27 -0.55 8.53 8.15 2cr9A17 ASN 89 HA -0.78 0.35 1.13 -0.75 4.76 4.70 2cr9A17 ASN 89 HB2 0.10 -0.05 -0.12 -0.04 2.88 2.77 2cr9A17 ASN 89 HB3 -0.05 -0.00 -0.08 -0.04 2.79 2.61 2cr9A17 ASN 89 HD21 0.05 -0.02 -0.26 -0.04 7.03 6.76 2cr9A17 ASN 89 HD22 -0.00 0.05 0.01 -0.04 7.74 7.75 2cr9A17 LYS 90 H -0.27 0.71 0.41 -0.55 8.42 8.71 2cr9A17 LYS 90 HA 0.05 0.17 1.05 -0.75 4.32 4.85 2cr9A17 LYS 90 HB2 0.40 0.02 -0.04 -0.04 1.87 2.21 2cr9A17 LYS 90 HB3 0.41 0.01 0.15 -0.04 1.79 2.32 2cr9A17 LYS 90 HG2 0.21 -0.02 -0.17 -0.04 1.46 1.44 2cr9A17 LYS 90 HG3 0.16 0.02 -0.05 -0.04 1.46 1.56 2cr9A17 LYS 90 HD2 0.15 -0.00 -0.04 -0.04 1.69 1.76 2cr9A17 LYS 90 HD3 0.26 0.01 -0.02 -0.04 1.68 1.90 2cr9A17 LYS 90 HE2 0.24 -0.01 -0.05 -0.04 2.99 3.14 2cr9A17 LYS 90 HE3 0.15 -0.01 -0.05 -0.04 2.99 3.03 2cr9A17 LEU 91 H 0.12 0.28 0.21 -0.55 8.37 8.43 2cr9A17 LEU 91 HA 0.24 0.40 1.04 -0.75 4.35 5.27 2cr9A17 LEU 91 HB2 0.24 -0.05 -0.14 -0.04 1.64 1.64 2cr9A17 LEU 91 HB3 0.13 0.06 0.07 -0.04 1.64 1.86 2cr9A17 LEU 91 HG 0.30 0.00 -0.24 -0.04 1.64 1.67 2cr9A17 LEU 91 HD13 0.25 -0.07 -0.12 -0.04 0.93 0.95 2cr9A17 LEU 91 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.78 2cr9A17 GLU 92 H 0.27 0.21 0.28 -0.55 8.60 8.81 2cr9A17 GLU 92 HA 0.18 0.21 0.92 -0.75 4.29 4.84 2cr9A17 GLU 92 HB2 0.12 -0.01 0.01 -0.04 2.09 2.17 2cr9A17 GLU 92 HB3 0.06 0.06 -0.02 -0.04 1.99 2.05 2cr9A17 GLU 92 HG2 0.13 0.23 -0.39 -0.04 2.34 2.27 2cr9A17 GLU 92 HG3 0.12 -0.01 -0.19 -0.04 2.34 2.23 2cr9A17 GLN 93 H 0.09 0.19 0.14 -0.55 8.47 8.34 2cr9A17 GLN 93 HA -0.54 0.13 0.87 -0.75 4.36 4.07 2cr9A17 GLN 93 HB2 0.05 -0.03 0.05 -0.04 2.15 2.19 2cr9A17 GLN 93 HB3 -0.05 -0.02 0.16 -0.04 2.02 2.07 2cr9A17 GLN 93 HG2 -0.85 0.16 0.00 -0.04 2.40 1.67 2cr9A17 GLN 93 HG3 -0.34 -0.06 -0.04 -0.04 2.39 1.91 2cr9A17 GLN 93 HE21 -0.31 -0.05 -0.03 -0.04 6.97 6.54 2cr9A17 GLN 93 HE22 -0.15 -0.08 -0.11 -0.04 7.69 7.31 2cr9A17 MET 94 H -0.31 0.70 0.35 -0.55 8.47 8.66 2cr9A17 MET 94 HA -0.10 0.12 0.51 -0.75 4.52 4.30 2cr9A17 MET 94 HB2 -0.07 -0.03 -0.14 -0.04 2.15 1.87 2cr9A17 MET 94 HB3 -0.09 0.02 -0.15 -0.04 2.03 1.77 2cr9A17 MET 94 HG2 0.02 0.00 -0.23 -0.04 2.63 2.38 2cr9A17 MET 94 HG3 0.05 -0.05 -0.18 -0.04 2.56 2.35 2cr9A17 MET 94 HE3 -0.13 -0.00 -0.10 -0.04 2.10 1.83 2cr9A17 PRO 95 HA -0.10 0.17 0.57 -0.51 4.44 4.57 2cr9A17 PRO 95 HB2 -0.06 0.01 0.04 -0.04 2.28 2.22 2cr9A17 PRO 95 HB3 -0.06 0.08 0.11 -0.04 2.02 2.10 2cr9A17 PRO 95 HG2 -0.07 -0.07 0.14 -0.04 2.03 1.99 2cr9A17 PRO 95 HG3 -0.06 0.10 0.11 -0.04 2.03 2.13 2cr9A17 PRO 95 HD2 -0.08 0.01 0.16 -0.04 3.68 3.73 2cr9A17 PRO 95 HD3 -0.08 0.22 0.22 -0.04 3.65 3.97 2cr9A17 SER 96 H -0.10 0.09 0.10 -0.55 8.46 8.00 2cr9A17 SER 96 HA -0.11 0.41 0.99 -0.75 4.49 5.03 2cr9A17 SER 96 HB2 -0.08 0.05 0.03 -0.04 3.95 3.91 2cr9A17 SER 96 HB3 -0.12 -0.28 0.03 -0.04 3.93 3.52 2cr9A17 LYS 97 H -0.30 0.28 0.14 -0.55 8.42 7.99 2cr9A17 LYS 97 HA -1.53 0.12 0.36 -0.75 4.32 2.51 2cr9A17 LYS 97 HB2 -0.96 0.13 0.08 -0.04 1.87 1.09 2cr9A17 LYS 97 HB3 -0.36 -0.01 0.14 -0.04 1.79 1.52 2cr9A17 LYS 97 HG2 -0.59 -0.09 -0.12 -0.04 1.46 0.61 2cr9A17 LYS 97 HG3 -0.60 0.06 -0.01 -0.04 1.46 0.87 2cr9A17 LYS 97 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 2cr9A17 LYS 97 HD3 -0.16 -0.04 -0.11 -0.04 1.68 1.33 2cr9A17 LYS 97 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2cr9A17 LYS 97 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2cr9A17 GLU 98 H -0.20 0.14 -0.10 -0.55 8.60 7.89 2cr9A17 GLU 98 HA -0.10 0.10 0.41 -0.75 4.29 3.95 2cr9A17 GLU 98 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.04 2cr9A17 GLU 98 HB3 -0.04 0.06 -0.01 -0.04 1.99 1.96 2cr9A17 GLU 98 HG2 -0.08 -0.01 0.03 -0.04 2.34 2.23 2cr9A17 GLU 98 HG3 -0.07 0.04 0.06 -0.04 2.34 2.33 2cr9A17 ASP 99 H -0.10 0.07 -0.18 -0.55 8.40 7.65 2cr9A17 ASP 99 HA -0.02 0.05 0.28 -0.75 4.63 4.19 2cr9A17 ASP 99 HB2 -0.09 0.07 0.09 -0.04 2.71 2.74 2cr9A17 ASP 99 HB3 -0.05 0.08 0.08 -0.04 2.70 2.76 2cr9A17 ALA 100 H -0.14 0.23 -0.96 -0.55 8.40 6.99 2cr9A17 ALA 100 HA 0.08 0.06 0.52 -0.75 4.34 4.25 2cr9A17 ALA 100 HB3 -0.07 0.06 0.05 -0.04 1.41 1.41 2cr9A17 ILE 101 H -0.08 0.51 0.23 -0.55 8.25 8.36 2cr9A17 ILE 101 HA 0.18 0.03 0.40 -0.75 4.18 4.03 2cr9A17 ILE 101 HB -0.01 -0.03 0.21 -0.04 1.89 2.03 2cr9A17 ILE 101 HG12 0.25 0.00 -0.05 -0.04 1.49 1.65 2cr9A17 ILE 101 HG13 -0.10 -0.02 0.01 -0.04 1.21 1.06 2cr9A17 ILE 101 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.77 2cr9A17 ILE 101 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.50 2cr9A17 GLU 102 H 0.03 0.89 -0.01 -0.55 8.60 8.97 2cr9A17 GLU 102 HA 0.06 0.02 0.30 -0.75 4.29 3.91 2cr9A17 GLU 102 HB2 0.06 0.05 -0.01 -0.04 2.09 2.14 2cr9A17 GLU 102 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 2cr9A17 GLU 102 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.24 2cr9A17 GLU 102 HG3 0.00 -0.07 -0.47 -0.04 2.34 1.76 2cr9A17 HIS 103 H 0.18 0.42 -0.33 -0.55 8.41 8.13 2cr9A17 HIS 103 HA 0.05 0.00 0.42 -0.75 4.63 4.35 2cr9A17 HIS 103 HB2 0.04 0.13 0.18 -0.04 3.26 3.58 2cr9A17 HIS 103 HB3 0.09 0.10 0.14 -0.04 3.20 3.49 2cr9A17 HIS 103 HD2 0.10 0.00 -0.07 -0.04 6.97 6.96 2cr9A17 HIS 103 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 2cr9A17 PHE 104 H 0.26 0.74 -0.11 -0.55 8.34 8.68 2cr9A17 PHE 104 HA -0.01 -0.02 0.41 -0.75 4.62 4.25 2cr9A17 PHE 104 HB2 0.09 0.01 0.10 -0.04 3.15 3.31 2cr9A17 PHE 104 HB3 -0.01 0.09 0.19 -0.04 3.06 3.29 2cr9A17 PHE 104 HD2 -0.37 0.02 -0.20 -0.04 7.28 6.69 2cr9A17 PHE 104 HE2 -1.49 0.03 -0.26 -0.04 7.38 5.63 2cr9A17 PHE 104 HZ -0.05 -0.02 -0.22 -0.04 7.32 6.99 2cr9A17 MET 105 H 0.09 0.58 -0.31 -0.55 8.47 8.27 2cr9A17 MET 105 HA -0.06 0.07 0.57 -0.75 4.52 4.35 2cr9A17 MET 105 HB2 0.04 0.10 0.12 -0.04 2.15 2.37 2cr9A17 MET 105 HB3 0.06 -0.11 -0.02 -0.04 2.03 1.91 2cr9A17 MET 105 HG2 -0.43 -0.00 -0.09 -0.04 2.63 2.07 2cr9A17 MET 105 HG3 -0.10 -0.01 -0.17 -0.04 2.56 2.23 2cr9A17 MET 105 HE3 0.10 0.00 -0.07 -0.04 2.10 2.09 2cr9A17 LYS 106 H 0.03 0.58 -0.01 -0.55 8.42 8.46 2cr9A17 LYS 106 HA 0.04 0.08 0.53 -0.75 4.32 4.22 2cr9A17 LYS 106 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 2cr9A17 LYS 106 HB3 0.06 0.11 0.16 -0.04 1.79 2.08 2cr9A17 LYS 106 HG2 -0.03 0.03 -0.35 -0.04 1.46 1.08 2cr9A17 LYS 106 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.29 2cr9A17 LYS 106 HD2 0.10 -0.02 -0.05 -0.04 1.69 1.68 2cr9A17 LYS 106 HD3 0.11 -0.01 -0.06 -0.04 1.68 1.68 2cr9A17 LYS 106 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 2cr9A17 LYS 106 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 2cr9A17 LEU 107 H -0.14 0.95 0.11 -0.55 8.37 8.75 2cr9A17 LEU 107 HA -0.14 0.02 0.38 -0.75 4.35 3.85 2cr9A17 LEU 107 HB2 -0.21 0.16 0.18 -0.04 1.64 1.73 2cr9A17 LEU 107 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2cr9A17 LEU 107 HG -0.90 0.01 0.05 -0.04 1.64 0.77 2cr9A17 LEU 107 HD13 -0.23 -0.01 -0.10 -0.04 0.93 0.54 2cr9A17 LEU 107 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.73 2cr9A17 TYR 108 H -0.01 0.40 -0.30 -0.55 8.29 7.84 2cr9A17 TYR 108 HA -0.15 -0.02 0.34 -0.75 4.56 3.98 2cr9A17 TYR 108 HB2 -0.22 0.03 0.11 -0.04 3.06 2.94 2cr9A17 TYR 108 HB3 0.03 0.10 -0.00 -0.04 2.98 3.06 2cr9A17 TYR 108 HD2 0.11 0.01 -0.15 -0.04 7.15 7.08 2cr9A17 TYR 108 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.72 2cr9A17 GLU 109 H 0.02 0.21 -1.24 -0.55 8.60 7.05 2cr9A17 GLU 109 HA 0.07 0.44 0.64 -0.75 4.29 4.69 2cr9A17 GLU 109 HB2 0.14 -0.06 0.02 -0.04 2.09 2.14 2cr9A17 GLU 109 HB3 0.05 0.04 0.18 -0.04 1.99 2.21 2cr9A17 GLU 109 HG2 0.02 0.03 -0.33 -0.04 2.34 2.02 2cr9A17 GLU 109 HG3 0.07 -0.03 -0.60 -0.04 2.34 1.73 2cr9A17 GLU 110 H -0.11 0.43 -0.03 -0.55 8.60 8.34 2cr9A17 GLU 110 HA -0.07 0.12 0.59 -0.75 4.29 4.17 2cr9A17 GLU 110 HB2 -0.09 -0.05 0.04 -0.04 2.09 1.94 2cr9A17 GLU 110 HB3 -0.10 0.03 0.07 -0.04 1.99 1.96 2cr9A17 GLU 110 HG2 -0.27 0.19 0.16 -0.04 2.34 2.38 2cr9A17 GLU 110 HG3 -0.23 -0.00 -0.42 -0.04 2.34 1.65 2cr9A17 LYS 111 H -0.35 0.38 -0.00 -0.55 8.42 7.89 2cr9A17 LYS 111 HA -0.25 0.08 0.41 -0.75 4.32 3.81 2cr9A17 LYS 111 HB2 -0.77 -0.01 0.09 -0.04 1.87 1.13 2cr9A17 LYS 111 HB3 -1.11 -0.05 -0.01 -0.04 1.79 0.58 2cr9A17 LYS 111 HG2 -0.85 0.07 0.03 -0.04 1.46 0.67 2cr9A17 LYS 111 HG3 -2.98 -0.02 -0.06 -0.04 1.46 -1.64 2cr9A17 LYS 111 HD2 -1.73 -0.04 -0.05 -0.04 1.69 -0.17 2cr9A17 LYS 111 HD3 -0.76 0.05 -0.03 -0.04 1.68 0.90 2cr9A17 LYS 111 HE2 -0.34 0.01 -0.09 -0.04 2.99 2.53 2cr9A17 LYS 111 HE3 -0.39 0.00 -0.06 -0.04 2.99 2.50 2cr9A17 THR 112 H -0.27 0.23 -0.12 -0.55 8.28 7.56 2cr9A17 THR 112 HA 0.08 0.12 0.57 -0.75 4.39 4.41 2cr9A17 THR 112 HB 0.29 -0.00 0.13 -0.04 4.32 4.69 2cr9A17 THR 112 HG23 -0.47 -0.04 -0.03 -0.04 1.22 0.64 2cr9A17 GLY 113 H -0.06 0.07 -0.66 -0.55 8.43 7.24 2cr9A17 GLY 113 HA2 -0.03 0.14 0.31 -0.51 4.01 3.92 2cr9A17 GLY 113 HA3 -0.01 0.07 0.65 -0.51 4.01 4.22 2cr9A17 ASN 114 H 0.03 0.05 -0.42 -0.55 8.53 7.65 2cr9A17 ASN 114 HA 0.05 0.12 0.78 -0.75 4.76 4.96 2cr9A17 ASN 114 HB2 0.04 0.02 -0.02 -0.04 2.88 2.89 2cr9A17 ASN 114 HB3 0.14 0.10 -0.11 -0.04 2.79 2.88 2cr9A17 ASN 114 HD21 -0.13 0.13 -0.10 -0.04 7.03 6.89 2cr9A17 ASN 114 HD22 -0.11 0.00 0.01 -0.04 7.74 7.60 2cr9A17 ALA 115 H 0.10 0.02 0.08 -0.55 8.40 8.05 2cr9A17 ALA 115 HA 0.16 0.12 0.32 -0.75 4.34 4.19 2cr9A17 ALA 115 HB3 0.14 -0.04 0.03 -0.04 1.41 1.50 2cr9A17 TRP 116 H 0.31 0.12 0.09 -0.55 7.97 7.95 2cr9A17 TRP 116 HA 0.09 0.14 0.27 -0.75 4.62 4.36 2cr9A17 TRP 116 HB2 -0.17 0.07 0.11 -0.04 3.23 3.20 2cr9A17 TRP 116 HB3 -0.16 -0.13 0.14 -0.04 3.23 3.03 2cr9A17 TRP 116 HD1 -1.48 -0.10 -0.16 -0.04 7.22 5.44 2cr9A17 TRP 116 HE1 -0.48 -0.00 -0.14 -0.04 10.20 9.54 2cr9A17 TRP 116 HE3 -1.18 0.03 -0.02 -0.04 7.59 6.39 2cr9A17 TRP 116 HZ2 -0.27 0.02 -0.10 -0.04 7.44 7.05 2cr9A17 TRP 116 HZ3 -0.58 -0.04 -0.05 -0.04 7.13 6.42 2cr9A17 TRP 116 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.11 2cr9A17 HIS 117 H 0.26 -0.08 -0.18 -0.55 8.41 7.87 2cr9A17 HIS 117 HA -0.16 0.13 0.43 -0.75 4.63 4.27 2cr9A17 HIS 117 HB2 0.14 -0.18 0.11 -0.04 3.26 3.29 2cr9A17 HIS 117 HB3 0.07 0.14 0.01 -0.04 3.20 3.38 2cr9A17 HIS 117 HD2 0.21 -0.05 -0.02 -0.04 6.97 7.07 2cr9A17 HIS 117 HE1 0.28 0.03 -0.09 -0.04 7.75 7.93 2cr9A17 SER 118 H 0.20 -0.10 -0.07 -0.55 8.46 7.94 2cr9A17 SER 118 HA 0.10 -0.07 0.25 -0.75 4.49 4.02 2cr9A17 SER 118 HB2 0.10 -0.13 -0.04 -0.04 3.95 3.84 2cr9A17 SER 118 HB3 0.12 0.39 -0.73 -0.04 3.93 3.67 2cr9A17 LYS 119 H 0.06 -0.01 0.07 -0.55 8.42 7.98 2cr9A17 LYS 119 HA 0.03 0.28 0.94 -0.75 4.32 4.82 2cr9A17 LYS 119 HB2 0.03 -0.06 0.09 -0.04 1.87 1.88 2cr9A17 LYS 119 HB3 0.02 0.02 -0.00 -0.04 1.79 1.79 2cr9A17 LYS 119 HG2 0.03 0.15 -0.05 -0.04 1.46 1.54 2cr9A17 LYS 119 HG3 0.03 -0.05 -0.12 -0.04 1.46 1.28 2cr9A17 LYS 119 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 2cr9A17 LYS 119 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2cr9A17 LYS 119 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 2cr9A17 LYS 119 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2cr9A17 ASN 120 H 0.03 0.07 0.10 -0.55 8.53 8.19 2cr9A17 ASN 120 HA 0.05 0.22 1.03 -0.75 4.76 5.31 2cr9A17 ASN 120 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.78 2cr9A17 ASN 120 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.87 2cr9A17 ASN 120 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 2cr9A17 ASN 120 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2cr9A17 PHE 121 H 0.18 0.18 0.04 -0.55 8.34 8.18 2cr9A17 PHE 121 HA -0.02 0.03 0.36 -0.75 4.62 4.23 2cr9A17 PHE 121 HB2 -0.02 0.07 0.06 -0.04 3.15 3.22 2cr9A17 PHE 121 HB3 -0.03 -0.02 0.04 -0.04 3.06 3.00 2cr9A17 PHE 121 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 2cr9A17 PHE 121 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.30 2cr9A17 PHE 121 HZ 0.06 0.22 0.14 -0.04 7.32 7.69 2cr9A17 THR 122 H -0.73 0.19 0.11 -0.55 8.28 7.30 2cr9A17 THR 122 HA -0.31 0.13 0.92 -0.75 4.39 4.38 2cr9A17 THR 122 HB -0.42 -0.02 0.11 -0.04 4.32 3.95 2cr9A17 THR 122 HG23 -0.79 0.02 -0.18 -0.04 1.22 0.23 2cr9A17 LYS 123 H -0.24 0.14 0.05 -0.55 8.42 7.82 2cr9A17 LYS 123 HA -0.18 0.09 0.47 -0.75 4.32 3.95 2cr9A17 LYS 123 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.87 2cr9A17 LYS 123 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.73 2cr9A17 LYS 123 HG2 0.16 0.07 0.00 -0.04 1.46 1.65 2cr9A17 LYS 123 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 2cr9A17 LYS 123 HD2 -0.21 -0.02 -0.01 -0.04 1.69 1.41 2cr9A17 LYS 123 HD3 -0.06 -0.06 -0.04 -0.04 1.68 1.48 2cr9A17 LYS 123 HE2 0.16 0.13 -0.01 -0.04 2.99 3.23 2cr9A17 LYS 123 HE3 0.13 -0.07 -0.00 -0.04 2.99 3.01 2cr9A17 TYR 124 H -0.02 0.22 0.26 -0.55 8.29 8.20 2cr9A17 TYR 124 HA -0.06 0.17 0.88 -0.75 4.56 4.79 2cr9A17 TYR 124 HB2 -0.11 0.12 0.16 -0.04 3.06 3.19 2cr9A17 TYR 124 HB3 -0.06 0.03 0.02 -0.04 2.98 2.92 2cr9A17 TYR 124 HD2 -0.10 0.07 0.07 -0.04 7.15 7.15 2cr9A17 TYR 124 HE2 -0.07 -0.04 -0.01 -0.04 6.85 6.69 2cr9A17 PRO 125 HA 0.03 0.07 0.62 -0.51 4.44 4.65 2cr9A17 PRO 125 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 2cr9A17 PRO 125 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2cr9A17 PRO 125 HG2 0.01 0.03 0.15 -0.04 2.03 2.18 2cr9A17 PRO 125 HG3 0.05 0.04 0.12 -0.04 2.03 2.20 2cr9A17 PRO 125 HD2 0.15 0.12 0.23 -0.04 3.68 4.14 2cr9A17 PRO 125 HD3 0.28 0.17 0.25 -0.04 3.65 4.31 2cr9A17 LYS 126 H -0.02 0.19 0.21 -0.55 8.42 8.25 2cr9A17 LYS 126 HA -0.10 -0.07 0.34 -0.75 4.32 3.74 2cr9A17 LYS 126 HB2 -0.04 0.26 0.34 -0.04 1.87 2.38 2cr9A17 LYS 126 HB3 -0.05 -0.08 0.10 -0.04 1.79 1.72 2cr9A17 LYS 126 HG2 -0.03 -0.11 -0.17 -0.04 1.46 1.10 2cr9A17 LYS 126 HG3 -0.03 0.11 -0.64 -0.04 1.46 0.87 2cr9A17 LYS 126 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 2cr9A17 LYS 126 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.64 2cr9A17 LYS 126 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.95 2cr9A17 LYS 126 HE3 -0.04 -0.09 0.00 -0.04 2.99 2.83 2cr9A17 LYS 127 H 0.02 0.02 -1.12 -0.55 8.42 6.79 2cr9A17 LYS 127 HA 0.05 0.25 0.47 -0.75 4.32 4.33 2cr9A17 LYS 127 HB2 0.12 -0.18 0.05 -0.04 1.87 1.82 2cr9A17 LYS 127 HB3 0.08 0.29 0.18 -0.04 1.79 2.29 2cr9A17 LYS 127 HG2 -0.00 -0.06 -0.15 -0.04 1.46 1.21 2cr9A17 LYS 127 HG3 0.09 -0.03 0.04 -0.04 1.46 1.51 2cr9A17 LYS 127 HD2 0.01 0.15 -0.47 -0.04 1.69 1.33 2cr9A17 LYS 127 HD3 -0.01 -0.06 -0.12 -0.04 1.68 1.46 2cr9A17 LYS 127 HE2 -0.18 -0.10 -0.02 -0.04 2.99 2.65 2cr9A17 LYS 127 HE3 -0.07 -0.03 -0.07 -0.04 2.99 2.77 2cr9A17 PHE 128 H 0.23 0.44 -0.21 -0.55 8.34 8.25 2cr9A17 PHE 128 HA -0.13 0.09 0.44 -0.75 4.62 4.27 2cr9A17 PHE 128 HB2 -0.25 -0.13 -0.32 -0.04 3.15 2.40 2cr9A17 PHE 128 HB3 -0.21 -0.03 -0.16 -0.04 3.06 2.62 2cr9A17 PHE 128 HD2 -0.14 0.07 -0.13 -0.04 7.28 7.04 2cr9A17 PHE 128 HE2 -0.05 -0.04 -0.15 -0.04 7.38 7.10 2cr9A17 PHE 128 HZ -0.02 -0.05 -0.11 -0.04 7.32 7.10 2cr9A17 TYR 129 H -0.36 0.26 0.20 -0.55 8.29 7.84 2cr9A17 TYR 129 HA 0.21 0.22 0.84 -0.75 4.56 5.07 2cr9A17 TYR 129 HB2 0.16 0.04 0.05 -0.04 3.06 3.27 2cr9A17 TYR 129 HB3 0.26 0.04 -0.15 -0.04 2.98 3.08 2cr9A17 TYR 129 HD2 0.03 0.09 -0.48 -0.04 7.15 6.74 2cr9A17 TYR 129 HE2 0.01 -0.09 -0.02 -0.04 6.85 6.71 2cr9A17 PRO 130 HA 0.10 0.18 0.57 -0.51 4.44 4.79 2cr9A17 PRO 130 HB2 -0.02 -0.02 -0.15 -0.04 2.28 2.04 2cr9A17 PRO 130 HB3 -0.01 0.02 -0.00 -0.04 2.02 1.99 2cr9A17 PRO 130 HG2 -0.28 0.01 0.06 -0.04 2.03 1.78 2cr9A17 PRO 130 HG3 -0.42 0.09 0.04 -0.04 2.03 1.70 2cr9A17 PRO 130 HD2 -0.22 0.10 0.16 -0.04 3.68 3.68 2cr9A17 PRO 130 HD3 -0.58 0.17 0.18 -0.04 3.65 3.37 2cr9A17 LEU 131 H 0.13 0.63 0.38 -0.55 8.37 8.97 2cr9A17 LEU 131 HA 0.32 0.08 0.48 -0.75 4.35 4.48 2cr9A17 LEU 131 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 2cr9A17 LEU 131 HB3 0.13 -0.03 0.02 -0.04 1.64 1.72 2cr9A17 LEU 131 HG 0.05 0.05 -0.11 -0.04 1.64 1.59 2cr9A17 LEU 131 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 2cr9A17 LEU 131 HD23 0.08 0.02 0.01 -0.04 0.89 0.95 2cr9A17 GLU 132 H 0.09 0.17 0.04 -0.55 8.60 8.36 2cr9A17 GLU 132 HA 0.04 0.18 1.00 -0.75 4.29 4.75 2cr9A17 GLU 132 HB2 0.06 -0.05 0.06 -0.04 2.09 2.12 2cr9A17 GLU 132 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 2cr9A17 GLU 132 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 2cr9A17 GLU 132 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 2cr9A17 ILE 133 H 0.01 0.07 0.03 -0.55 8.25 7.80 2cr9A17 ILE 133 HA -0.01 0.22 0.94 -0.75 4.18 4.57 2cr9A17 ILE 133 HB -0.06 0.00 -0.07 -0.04 1.89 1.72 2cr9A17 ILE 133 HG12 -0.06 -0.05 -0.36 -0.04 1.49 0.97 2cr9A17 ILE 133 HG13 -0.06 0.05 -0.19 -0.04 1.21 0.97 2cr9A17 ILE 133 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 2cr9A17 ILE 133 HD13 -0.15 0.00 -0.05 -0.04 0.88 0.64 2cr9A17 SER 134 H -0.02 0.03 0.12 -0.55 8.46 8.04 2cr9A17 SER 134 HA -0.02 -0.02 0.44 -0.75 4.49 4.14 2cr9A17 SER 134 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.86 2cr9A17 SER 134 HB3 -0.00 0.17 -0.10 -0.04 3.93 3.95 2cr9A17 GLY 135 H -0.02 0.23 0.17 -0.55 8.43 8.26 2cr9A17 GLY 135 HA2 -0.01 0.08 0.50 -0.51 4.01 4.06 2cr9A17 GLY 135 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85 2cr9A17 PRO 136 HA -0.01 0.08 0.54 -0.51 4.44 4.54 2cr9A17 PRO 136 HB2 -0.00 0.14 0.02 -0.04 2.28 2.40 2cr9A17 PRO 136 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 2cr9A17 PRO 136 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 2cr9A17 PRO 136 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 2cr9A17 PRO 136 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 2cr9A17 PRO 136 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 2cr9A17 SER 137 H -0.00 0.34 0.19 -0.55 8.46 8.43 2cr9A17 SER 137 HA -0.00 0.15 0.56 -0.75 4.49 4.44 2cr9A17 SER 137 HB2 -0.00 0.16 -0.14 -0.04 3.95 3.93 2cr9A17 SER 137 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.83 2cr9A17 SER 138 H 0.01 0.24 0.10 -0.55 8.46 8.25 2cr9A17 SER 138 HA 0.00 0.02 0.39 -0.75 4.49 4.15 2cr9A17 SER 138 HB2 -0.00 0.13 0.13 -0.04 3.95 4.17 2cr9A17 SER 138 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2cr9A17 GLY 139 H -0.00 0.45 0.38 -0.55 8.43 8.71 2cr9A17 GLY 139 HA2 0.00 0.23 0.69 -0.51 4.01 4.41 2cr9A17 GLY 139 HA3 -0.00 0.02 0.18 -0.51 4.01 3.70