============================================================================= 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 6.379 -4.863 15.872 -99.200 -91.000 HIS 34 0.900 11.309 2.723 7.432 -99.200 -91.000 PHE 43 1.000 5.746 4.097 -2.358 -99.200 -91.000 TYR 59 0.840 -11.554 -2.728 5.315 -99.200 -91.000 TYR 60 0.840 -6.840 -2.936 -2.178 -99.200 -91.000 TYR 73 0.840 12.289 -1.984 0.031 -99.200 -91.000 TRP 74 1.040 7.946 -8.520 4.452 -99.200 -91.000 TRP6 74 1.020 9.814 -7.628 5.561 -99.200 -91.000 PHE 76 1.000 -1.529 -4.556 5.921 -99.200 -91.000 TRP 79 1.040 -9.204 -9.177 1.179 -99.200 -91.000 TRP6 79 1.020 -6.962 -9.722 0.746 -99.200 -91.000 HIS 103 0.900 1.835 -6.992 -6.364 -99.200 -91.000 PHE 104 1.000 1.995 1.652 -2.471 -99.200 -91.000 TYR 108 0.840 -4.079 4.105 -5.155 -99.200 -91.000 TRP 116 1.040 1.303 6.311 -6.390 -99.200 -91.000 TRP6 116 1.020 0.608 5.891 -4.188 -99.200 -91.000 HIS 117 0.900 3.800 9.670 -8.813 -99.200 -91.000 PHE 121 1.000 -10.078 8.023 -8.625 -99.200 -91.000 TYR 124 0.840 -13.166 4.018 -15.609 -99.200 -91.000 PHE 128 1.000 -12.322 -1.667 -4.318 -99.200 -91.000 TYR 129 0.840 -15.149 5.721 -3.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr9A1 GLY 1 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 2cr9A1 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 2cr9A1 SER 2 H -0.00 0.22 0.14 -0.55 8.46 8.27 2cr9A1 SER 2 HA -0.00 0.05 0.40 -0.75 4.49 4.18 2cr9A1 SER 2 HB2 -0.00 -0.04 -0.35 -0.04 3.95 3.52 2cr9A1 SER 2 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.79 2cr9A1 SER 3 H -0.00 0.34 0.24 -0.55 8.46 8.49 2cr9A1 SER 3 HA -0.00 0.09 0.43 -0.75 4.49 4.25 2cr9A1 SER 3 HB2 -0.00 0.16 -0.19 -0.04 3.95 3.87 2cr9A1 SER 3 HB3 -0.00 -0.02 -0.11 -0.04 3.93 3.75 2cr9A1 GLY 4 H -0.00 0.32 0.23 -0.55 8.43 8.43 2cr9A1 GLY 4 HA2 -0.00 0.08 0.46 -0.51 4.01 4.04 2cr9A1 GLY 4 HA3 -0.00 0.07 0.38 -0.51 4.01 3.94 2cr9A1 SER 5 H -0.00 0.34 0.25 -0.55 8.46 8.50 2cr9A1 SER 5 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2cr9A1 SER 5 HB2 -0.00 0.11 -0.29 -0.04 3.95 3.73 2cr9A1 SER 5 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.77 2cr9A1 SER 6 H -0.00 0.34 0.25 -0.55 8.46 8.50 2cr9A1 SER 6 HA -0.00 0.10 0.46 -0.75 4.49 4.30 2cr9A1 SER 6 HB2 -0.00 -0.06 -0.35 -0.04 3.95 3.50 2cr9A1 SER 6 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 2cr9A1 GLY 7 H -0.00 0.34 0.23 -0.55 8.43 8.45 2cr9A1 GLY 7 HA2 -0.00 0.09 0.48 -0.51 4.01 4.07 2cr9A1 GLY 7 HA3 -0.00 0.06 0.32 -0.51 4.01 3.88 2cr9A1 LYS 8 H -0.00 0.24 0.06 -0.55 8.42 8.16 2cr9A1 LYS 8 HA -0.00 0.08 0.59 -0.75 4.32 4.23 2cr9A1 LYS 8 HB2 -0.00 0.01 -0.32 -0.04 1.87 1.51 2cr9A1 LYS 8 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 2cr9A1 LYS 8 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 2cr9A1 LYS 8 HG3 -0.00 0.01 0.12 -0.04 1.46 1.54 2cr9A1 LYS 8 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2cr9A1 LYS 8 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2cr9A1 LYS 8 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2cr9A1 LYS 8 HE3 -0.00 0.04 0.06 -0.04 2.99 3.04 2cr9A1 SER 9 H -0.00 0.25 0.04 -0.55 8.46 8.20 2cr9A1 SER 9 HA -0.00 0.08 0.52 -0.75 4.49 4.33 2cr9A1 SER 9 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2cr9A1 SER 9 HB3 -0.00 0.13 -0.14 -0.04 3.93 3.88 2cr9A1 GLU 10 H -0.00 0.32 0.20 -0.55 8.60 8.57 2cr9A1 GLU 10 HA -0.00 0.15 0.57 -0.75 4.29 4.25 2cr9A1 GLU 10 HB2 -0.00 -0.05 -0.32 -0.04 2.09 1.68 2cr9A1 GLU 10 HB3 -0.00 -0.01 -0.14 -0.04 1.99 1.80 2cr9A1 GLU 10 HG2 -0.00 -0.07 0.14 -0.04 2.34 2.37 2cr9A1 GLU 10 HG3 -0.00 0.08 0.08 -0.04 2.34 2.46 2cr9A1 LYS 11 H -0.00 0.24 0.08 -0.55 8.42 8.18 2cr9A1 LYS 11 HA -0.00 0.17 0.98 -0.75 4.32 4.72 2cr9A1 LYS 11 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 2cr9A1 LYS 11 HB3 -0.00 0.04 -0.02 -0.04 1.79 1.77 2cr9A1 LYS 11 HG2 -0.00 0.09 0.00 -0.04 1.46 1.51 2cr9A1 LYS 11 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2cr9A1 LYS 11 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 2cr9A1 LYS 11 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2cr9A1 LYS 11 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2cr9A1 LYS 11 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2cr9A1 ARG 12 H -0.00 0.18 0.04 -0.55 8.46 8.13 2cr9A1 ARG 12 HA -0.00 0.05 0.39 -0.75 4.34 4.03 2cr9A1 ARG 12 HB2 -0.00 0.01 0.19 -0.04 1.90 2.05 2cr9A1 ARG 12 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2cr9A1 ARG 12 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 2cr9A1 ARG 12 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 2cr9A1 ARG 12 HD2 -0.00 -0.06 -0.10 -0.04 3.22 3.02 2cr9A1 ARG 12 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 2cr9A1 MET 13 H 0.00 0.24 0.11 -0.55 8.47 8.28 2cr9A1 MET 13 HA 0.00 0.15 0.96 -0.75 4.52 4.88 2cr9A1 MET 13 HB2 0.00 0.06 0.16 -0.04 2.15 2.33 2cr9A1 MET 13 HB3 0.00 0.00 0.11 -0.04 2.03 2.11 2cr9A1 MET 13 HG2 0.00 0.06 -0.43 -0.04 2.63 2.22 2cr9A1 MET 13 HG3 0.00 -0.00 -0.11 -0.04 2.56 2.41 2cr9A1 MET 13 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.02 2cr9A1 LYS 14 H 0.00 0.14 -0.05 -0.55 8.42 7.96 2cr9A1 LYS 14 HA 0.00 -0.02 0.35 -0.75 4.32 3.90 2cr9A1 LYS 14 HB2 0.00 0.00 -0.37 -0.04 1.87 1.46 2cr9A1 LYS 14 HB3 0.00 0.05 0.26 -0.04 1.79 2.06 2cr9A1 LYS 14 HG2 0.00 -0.00 0.01 -0.04 1.46 1.44 2cr9A1 LYS 14 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2cr9A1 LYS 14 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2cr9A1 LYS 14 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2cr9A1 LYS 14 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2cr9A1 LYS 14 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2cr9A1 LEU 15 H 0.00 0.19 0.02 -0.55 8.37 8.05 2cr9A1 LEU 15 HA 0.01 0.13 0.54 -0.75 4.35 4.27 2cr9A1 LEU 15 HB2 0.00 -0.08 -0.46 -0.04 1.64 1.06 2cr9A1 LEU 15 HB3 0.00 -0.05 -0.10 -0.04 1.64 1.45 2cr9A1 LEU 15 HG 0.00 0.20 0.13 -0.04 1.64 1.93 2cr9A1 LEU 15 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2cr9A1 LEU 15 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 2cr9A1 THR 16 H 0.01 0.24 -0.00 -0.55 8.28 7.98 2cr9A1 THR 16 HA -0.00 0.19 0.91 -0.75 4.39 4.73 2cr9A1 THR 16 HB 0.00 0.04 0.04 -0.04 4.32 4.36 2cr9A1 THR 16 HG23 0.01 -0.03 -0.25 -0.04 1.22 0.91 2cr9A1 LEU 17 H -0.01 0.19 -0.09 -0.55 8.37 7.91 2cr9A1 LEU 17 HA -0.04 0.15 0.73 -0.75 4.35 4.44 2cr9A1 LEU 17 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 2cr9A1 LEU 17 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 2cr9A1 LEU 17 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 2cr9A1 LEU 17 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.65 2cr9A1 LEU 17 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2cr9A1 LYS 18 H -0.15 0.42 0.26 -0.55 8.42 8.40 2cr9A1 LYS 18 HA -0.09 0.05 0.39 -0.75 4.32 3.91 2cr9A1 LYS 18 HB2 -0.04 0.10 -0.40 -0.04 1.87 1.49 2cr9A1 LYS 18 HB3 -0.06 0.00 -0.15 -0.04 1.79 1.55 2cr9A1 LYS 18 HG2 -0.04 0.13 0.08 -0.04 1.46 1.60 2cr9A1 LYS 18 HG3 -0.05 -0.08 0.18 -0.04 1.46 1.47 2cr9A1 LYS 18 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 2cr9A1 LYS 18 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 2cr9A1 LYS 18 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 2cr9A1 LYS 18 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2cr9A1 GLY 19 H -0.09 0.18 0.12 -0.55 8.43 8.09 2cr9A1 GLY 19 HA2 -0.22 0.20 0.75 -0.51 4.01 4.23 2cr9A1 GLY 19 HA3 -0.13 0.02 0.31 -0.51 4.01 3.69 2cr9A1 GLY 20 H -0.01 0.19 0.01 -0.55 8.43 8.08 2cr9A1 GLY 20 HA2 0.01 0.12 0.54 -0.51 4.01 4.17 2cr9A1 GLY 20 HA3 0.04 0.00 0.32 -0.51 4.01 3.86 2cr9A1 ALA 21 H 0.06 0.07 0.10 -0.55 8.40 8.09 2cr9A1 ALA 21 HA 0.04 0.19 0.65 -0.75 4.34 4.47 2cr9A1 ALA 21 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 2cr9A1 ALA 22 H 0.02 0.15 0.16 -0.55 8.40 8.18 2cr9A1 ALA 22 HA -0.01 0.14 0.73 -0.75 4.34 4.45 2cr9A1 ALA 22 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 2cr9A1 VAL 23 H -0.06 0.20 0.17 -0.55 8.24 8.01 2cr9A1 VAL 23 HA -0.10 0.14 0.71 -0.75 4.13 4.12 2cr9A1 VAL 23 HB -0.11 0.10 0.04 -0.04 2.12 2.11 2cr9A1 VAL 23 HG13 -0.21 -0.02 -0.29 -0.04 0.97 0.41 2cr9A1 VAL 23 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 2cr9A1 ASP 24 H -0.33 0.10 0.08 -0.55 8.40 7.69 2cr9A1 ASP 24 HA -0.18 0.26 0.51 -0.75 4.63 4.47 2cr9A1 ASP 24 HB2 -0.75 0.05 0.10 -0.04 2.71 2.07 2cr9A1 ASP 24 HB3 -0.55 -0.21 -0.04 -0.04 2.70 1.85 2cr9A1 PRO 25 HA -0.23 0.02 0.51 -0.51 4.44 4.24 2cr9A1 PRO 25 HB2 -0.06 0.09 -0.01 -0.04 2.28 2.26 2cr9A1 PRO 25 HB3 -0.10 0.08 0.08 -0.04 2.02 2.04 2cr9A1 PRO 25 HG2 -0.05 0.07 0.05 -0.04 2.03 2.06 2cr9A1 PRO 25 HG3 -0.06 0.11 0.07 -0.04 2.03 2.11 2cr9A1 PRO 25 HD2 -0.09 0.07 0.21 -0.04 3.68 3.82 2cr9A1 PRO 25 HD3 -0.11 0.28 0.26 -0.04 3.65 4.04 2cr9A1 ASP 26 H -0.10 0.13 -0.19 -0.55 8.40 7.69 2cr9A1 ASP 26 HA -0.02 0.18 0.39 -0.75 4.63 4.42 2cr9A1 ASP 26 HB2 0.02 0.05 0.03 -0.04 2.71 2.77 2cr9A1 ASP 26 HB3 0.06 -0.07 -0.03 -0.04 2.70 2.63 2cr9A1 SER 27 H -0.21 0.09 -0.60 -0.55 8.46 7.19 2cr9A1 SER 27 HA 0.02 0.18 0.43 -0.75 4.49 4.38 2cr9A1 SER 27 HB2 -0.13 0.02 -0.01 -0.04 3.95 3.80 2cr9A1 SER 27 HB3 -0.55 -0.04 0.00 -0.04 3.93 3.30 2cr9A1 GLY 28 H -0.18 0.15 -0.34 -0.55 8.43 7.51 2cr9A1 GLY 28 HA2 -0.02 0.09 0.27 -0.51 4.01 3.84 2cr9A1 GLY 28 HA3 -0.05 0.19 0.38 -0.51 4.01 4.02 2cr9A1 LEU 29 H -0.27 0.09 -0.36 -0.55 8.37 7.28 2cr9A1 LEU 29 HA -0.21 0.25 0.86 -0.75 4.35 4.49 2cr9A1 LEU 29 HB2 -0.23 0.00 -0.14 -0.04 1.64 1.24 2cr9A1 LEU 29 HB3 -0.32 -0.05 0.02 -0.04 1.64 1.24 2cr9A1 LEU 29 HG -0.37 0.11 -0.43 -0.04 1.64 0.90 2cr9A1 LEU 29 HD13 -0.63 -0.01 -0.15 -0.04 0.93 0.09 2cr9A1 LEU 29 HD23 -0.86 0.04 -0.34 -0.04 0.89 -0.31 2cr9A1 GLU 30 H -0.46 0.09 -0.14 -0.55 8.60 7.54 2cr9A1 GLU 30 HA -0.18 0.14 0.43 -0.75 4.29 3.93 2cr9A1 GLU 30 HB2 -0.20 0.09 -0.05 -0.04 2.09 1.88 2cr9A1 GLU 30 HB3 -0.27 0.03 -0.45 -0.04 1.99 1.25 2cr9A1 GLU 30 HG2 -0.59 -0.09 -0.03 -0.04 2.34 1.59 2cr9A1 GLU 30 HG3 -0.98 0.06 -0.24 -0.04 2.34 1.13 2cr9A1 HIS 31 H -0.47 -0.00 -0.42 -0.55 8.41 6.98 2cr9A1 HIS 31 HA -0.03 0.28 0.82 -0.75 4.63 4.94 2cr9A1 HIS 31 HB2 -0.04 0.05 0.08 -0.04 3.26 3.31 2cr9A1 HIS 31 HB3 -0.04 0.04 -0.02 -0.04 3.20 3.14 2cr9A1 HIS 31 HD2 -0.04 0.04 -0.07 -0.04 6.97 6.84 2cr9A1 HIS 31 HE1 -0.10 0.10 -0.00 -0.04 7.75 7.70 2cr9A1 SER 32 H -0.02 0.03 -0.51 -0.55 8.46 7.42 2cr9A1 SER 32 HA 0.04 0.25 0.89 -0.75 4.49 4.91 2cr9A1 SER 32 HB2 0.03 0.02 -0.06 -0.04 3.95 3.89 2cr9A1 SER 32 HB3 -0.09 -0.07 0.01 -0.04 3.93 3.74 2cr9A1 ALA 33 H -0.09 0.12 0.22 -0.55 8.40 8.11 2cr9A1 ALA 33 HA -0.06 0.15 0.94 -0.75 4.34 4.62 2cr9A1 ALA 33 HB3 -0.03 -0.03 -0.15 -0.04 1.41 1.16 2cr9A1 HIS 34 H -0.37 0.44 0.31 -0.55 8.41 8.25 2cr9A1 HIS 34 HA -0.05 0.11 0.68 -0.75 4.63 4.62 2cr9A1 HIS 34 HB2 -0.02 -0.06 0.14 -0.04 3.26 3.28 2cr9A1 HIS 34 HB3 -0.03 0.13 -0.13 -0.04 3.20 3.12 2cr9A1 HIS 34 HD2 -0.03 0.22 -0.12 -0.04 6.97 7.00 2cr9A1 HIS 34 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.66 2cr9A1 VAL 35 H 0.08 0.20 0.06 -0.55 8.24 8.03 2cr9A1 VAL 35 HA 0.00 0.03 0.30 -0.75 4.13 3.71 2cr9A1 VAL 35 HB 0.07 -0.10 0.05 -0.04 2.12 2.11 2cr9A1 VAL 35 HG13 0.09 0.02 -0.19 -0.04 0.97 0.85 2cr9A1 VAL 35 HG23 0.04 -0.01 -0.39 -0.04 0.95 0.54 2cr9A1 LEU 36 H -0.14 0.94 0.48 -0.55 8.37 9.10 2cr9A1 LEU 36 HA -0.14 0.06 0.61 -0.75 4.35 4.13 2cr9A1 LEU 36 HB2 -0.25 0.05 -0.09 -0.04 1.64 1.32 2cr9A1 LEU 36 HB3 -0.97 -0.10 0.18 -0.04 1.64 0.71 2cr9A1 LEU 36 HG -0.08 -0.04 -0.07 -0.04 1.64 1.41 2cr9A1 LEU 36 HD13 -1.06 -0.03 -0.13 -0.04 0.93 -0.33 2cr9A1 LEU 36 HD23 -0.18 0.03 -0.05 -0.04 0.89 0.65 2cr9A1 GLU 37 H -0.04 0.22 0.24 -0.55 8.60 8.46 2cr9A1 GLU 37 HA 0.12 0.17 0.98 -0.75 4.29 4.81 2cr9A1 GLU 37 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 2cr9A1 GLU 37 HB3 0.07 -0.05 -0.07 -0.04 1.99 1.89 2cr9A1 GLU 37 HG2 0.11 0.16 -0.10 -0.04 2.34 2.47 2cr9A1 GLU 37 HG3 0.11 -0.18 -0.05 -0.04 2.34 2.19 2cr9A1 LYS 38 H 0.29 0.46 0.11 -0.55 8.42 8.72 2cr9A1 LYS 38 HA 0.09 0.12 0.72 -0.75 4.32 4.50 2cr9A1 LYS 38 HB2 0.13 0.01 -0.36 -0.04 1.87 1.61 2cr9A1 LYS 38 HB3 0.41 0.04 -0.13 -0.04 1.79 2.07 2cr9A1 LYS 38 HG2 0.10 -0.03 0.01 -0.04 1.46 1.51 2cr9A1 LYS 38 HG3 0.04 0.05 0.11 -0.04 1.46 1.62 2cr9A1 LYS 38 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2cr9A1 LYS 38 HD3 0.02 0.00 -0.12 -0.04 1.68 1.55 2cr9A1 LYS 38 HE2 0.14 -0.01 -0.08 -0.04 2.99 3.00 2cr9A1 LYS 38 HE3 0.10 0.03 -0.07 -0.04 2.99 3.00 2cr9A1 GLY 39 H 0.10 0.16 0.11 -0.55 8.43 8.25 2cr9A1 GLY 39 HA2 0.09 0.04 0.31 -0.51 4.01 3.94 2cr9A1 GLY 39 HA3 0.14 0.08 0.33 -0.51 4.01 4.05 2cr9A1 GLY 40 H 0.09 0.02 -0.29 -0.55 8.43 7.70 2cr9A1 GLY 40 HA2 0.07 -0.00 0.20 -0.51 4.01 3.77 2cr9A1 GLY 40 HA3 0.07 0.03 0.32 -0.51 4.01 3.93 2cr9A1 LYS 41 H 0.17 0.34 -0.41 -0.55 8.42 7.96 2cr9A1 LYS 41 HA 0.14 0.19 0.91 -0.75 4.32 4.81 2cr9A1 LYS 41 HB2 0.28 0.14 0.01 -0.04 1.87 2.26 2cr9A1 LYS 41 HB3 0.28 -0.06 0.09 -0.04 1.79 2.06 2cr9A1 LYS 41 HG2 0.13 0.14 -0.34 -0.04 1.46 1.35 2cr9A1 LYS 41 HG3 0.20 -0.04 -0.04 -0.04 1.46 1.54 2cr9A1 LYS 41 HD2 0.09 -0.07 0.12 -0.04 1.69 1.80 2cr9A1 LYS 41 HD3 0.05 0.01 0.05 -0.04 1.68 1.75 2cr9A1 LYS 41 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 2cr9A1 LYS 41 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.92 2cr9A1 VAL 42 H 0.23 0.28 0.20 -0.55 8.24 8.41 2cr9A1 VAL 42 HA 0.27 0.17 0.96 -0.75 4.13 4.78 2cr9A1 VAL 42 HB 0.17 0.09 0.11 -0.04 2.12 2.44 2cr9A1 VAL 42 HG13 0.17 -0.03 -0.09 -0.04 0.97 0.98 2cr9A1 VAL 42 HG23 0.11 0.03 -0.19 -0.04 0.95 0.86 2cr9A1 PHE 43 H 0.36 0.32 0.08 -0.55 8.34 8.56 2cr9A1 PHE 43 HA 0.20 0.19 0.67 -0.75 4.62 4.93 2cr9A1 PHE 43 HB2 -0.36 0.10 0.35 -0.04 3.15 3.20 2cr9A1 PHE 43 HB3 -1.42 -0.20 0.36 -0.04 3.06 1.75 2cr9A1 PHE 43 HD2 -1.16 -0.10 -0.03 -0.04 7.28 5.96 2cr9A1 PHE 43 HE2 -0.21 -0.08 -0.11 -0.04 7.38 6.93 2cr9A1 PHE 43 HZ -0.19 -0.05 -0.13 -0.04 7.32 6.91 2cr9A1 SER 44 H 0.40 0.39 -0.57 -0.55 8.46 8.13 2cr9A1 SER 44 HA 0.36 0.32 1.17 -0.75 4.49 5.58 2cr9A1 SER 44 HB2 0.17 -0.04 -0.02 -0.04 3.95 4.02 2cr9A1 SER 44 HB3 0.18 -0.06 0.05 -0.04 3.93 4.06 2cr9A1 ALA 45 H 0.39 0.49 0.26 -0.55 8.40 9.00 2cr9A1 ALA 45 HA 0.18 0.22 1.02 -0.75 4.34 5.01 2cr9A1 ALA 45 HB3 0.31 0.00 0.00 -0.04 1.41 1.69 2cr9A1 THR 46 H 0.16 0.25 0.16 -0.55 8.28 8.29 2cr9A1 THR 46 HA 0.19 0.18 1.14 -0.75 4.39 5.15 2cr9A1 THR 46 HB 0.11 -0.05 0.23 -0.04 4.32 4.56 2cr9A1 THR 46 HG23 0.12 0.01 -0.03 -0.04 1.22 1.28 2cr9A1 LEU 47 H 0.19 0.59 0.34 -0.55 8.37 8.94 2cr9A1 LEU 47 HA 0.06 0.28 0.96 -0.75 4.35 4.90 2cr9A1 LEU 47 HB2 0.01 -0.04 0.04 -0.04 1.64 1.60 2cr9A1 LEU 47 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.52 2cr9A1 LEU 47 HG 0.16 -0.08 -0.22 -0.04 1.64 1.45 2cr9A1 LEU 47 HD13 -0.47 0.00 -0.12 -0.04 0.93 0.31 2cr9A1 LEU 47 HD23 0.01 0.04 -0.41 -0.04 0.89 0.49 2cr9A1 GLY 48 H -0.23 0.57 0.35 -0.55 8.43 8.57 2cr9A1 GLY 48 HA2 0.12 0.01 0.80 -0.51 4.01 4.42 2cr9A1 GLY 48 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2cr9A1 LEU 49 H 0.14 0.60 0.16 -0.55 8.37 8.72 2cr9A1 LEU 49 HA -0.18 0.17 0.82 -0.75 4.35 4.40 2cr9A1 LEU 49 HB2 -0.45 0.02 -0.21 -0.04 1.64 0.96 2cr9A1 LEU 49 HB3 -0.26 -0.10 -0.04 -0.04 1.64 1.20 2cr9A1 LEU 49 HG -0.15 -0.11 -0.10 -0.04 1.64 1.25 2cr9A1 LEU 49 HD13 -0.27 -0.08 -0.25 -0.04 0.93 0.29 2cr9A1 LEU 49 HD23 -0.57 -0.07 -0.08 -0.04 0.89 0.14 2cr9A1 VAL 50 H 0.09 0.29 0.13 -0.55 8.24 8.21 2cr9A1 VAL 50 HA 0.06 0.17 1.04 -0.75 4.13 4.64 2cr9A1 VAL 50 HB 0.09 -0.06 0.04 -0.04 2.12 2.16 2cr9A1 VAL 50 HG13 0.14 -0.01 -0.06 -0.04 0.97 1.00 2cr9A1 VAL 50 HG23 0.06 0.05 -0.28 -0.04 0.95 0.75 2cr9A1 ASP 51 H 0.03 0.59 0.25 -0.55 8.40 8.73 2cr9A1 ASP 51 HA 0.01 0.12 0.57 -0.75 4.63 4.57 2cr9A1 ASP 51 HB2 0.00 0.14 0.15 -0.04 2.71 2.96 2cr9A1 ASP 51 HB3 0.01 -0.26 -0.02 -0.04 2.70 2.40 2cr9A1 ILE 52 H 0.01 0.10 0.23 -0.55 8.25 8.05 2cr9A1 ILE 52 HA 0.02 0.26 0.70 -0.75 4.18 4.40 2cr9A1 ILE 52 HB 0.02 0.09 0.07 -0.04 1.89 2.02 2cr9A1 ILE 52 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 2cr9A1 ILE 52 HG13 0.01 0.01 -0.14 -0.04 1.21 1.05 2cr9A1 ILE 52 HG23 0.01 -0.03 0.11 -0.04 0.93 0.98 2cr9A1 ILE 52 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 2cr9A1 VAL 53 H 0.01 -0.03 0.11 -0.55 8.24 7.77 2cr9A1 VAL 53 HA 0.01 0.23 0.62 -0.75 4.13 4.23 2cr9A1 VAL 53 HB 0.00 -0.10 0.20 -0.04 2.12 2.17 2cr9A1 VAL 53 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2cr9A1 VAL 53 HG23 0.00 0.02 0.01 -0.04 0.95 0.95 2cr9A1 LYS 54 H 0.01 0.02 0.03 -0.55 8.42 7.92 2cr9A1 LYS 54 HA 0.01 0.16 0.37 -0.75 4.32 4.10 2cr9A1 LYS 54 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 2cr9A1 LYS 54 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 2cr9A1 LYS 54 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 2cr9A1 LYS 54 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2cr9A1 LYS 54 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2cr9A1 LYS 54 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2cr9A1 LYS 54 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 2cr9A1 LYS 54 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2cr9A1 GLY 55 H 0.02 -0.12 -1.27 -0.55 8.43 6.51 2cr9A1 GLY 55 HA2 0.02 0.17 0.12 -0.51 4.01 3.81 2cr9A1 GLY 55 HA3 0.02 0.07 0.21 -0.51 4.01 3.80 2cr9A1 THR 56 H 0.03 -0.18 -0.71 -0.55 8.28 6.86 2cr9A1 THR 56 HA 0.04 0.17 0.79 -0.75 4.39 4.64 2cr9A1 THR 56 HB 0.05 -0.00 -0.06 -0.04 4.32 4.26 2cr9A1 THR 56 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 2cr9A1 ASN 57 H 0.07 0.20 0.23 -0.55 8.53 8.48 2cr9A1 ASN 57 HA 0.08 0.12 1.14 -0.75 4.76 5.35 2cr9A1 ASN 57 HB2 0.07 0.06 0.01 -0.04 2.88 2.98 2cr9A1 ASN 57 HB3 0.09 -0.05 0.20 -0.04 2.79 2.98 2cr9A1 ASN 57 HD21 0.07 0.01 -0.03 -0.04 7.03 7.05 2cr9A1 ASN 57 HD22 0.09 0.00 -0.08 -0.04 7.74 7.71 2cr9A1 SER 58 H 0.13 1.15 0.59 -0.55 8.46 9.78 2cr9A1 SER 58 HA 0.19 0.18 0.96 -0.75 4.49 5.06 2cr9A1 SER 58 HB2 0.25 0.07 0.04 -0.04 3.95 4.27 2cr9A1 SER 58 HB3 0.23 -0.08 0.01 -0.04 3.93 4.04 2cr9A1 TYR 59 H -0.00 0.29 0.13 -0.55 8.29 8.16 2cr9A1 TYR 59 HA 0.11 0.04 0.82 -0.75 4.56 4.77 2cr9A1 TYR 59 HB2 0.06 0.06 0.04 -0.04 3.06 3.18 2cr9A1 TYR 59 HB3 0.07 -0.02 -0.33 -0.04 2.98 2.67 2cr9A1 TYR 59 HD2 0.05 -0.01 -0.31 -0.04 7.15 6.83 2cr9A1 TYR 59 HE2 0.00 0.04 -0.18 -0.04 6.85 6.67 2cr9A1 TYR 60 H 0.11 0.26 -0.03 -0.55 8.29 8.09 2cr9A1 TYR 60 HA -0.18 0.35 1.10 -0.75 4.56 5.08 2cr9A1 TYR 60 HB2 -0.80 -0.05 -0.04 -0.04 3.06 2.13 2cr9A1 TYR 60 HB3 -0.43 -0.07 0.04 -0.04 2.98 2.47 2cr9A1 TYR 60 HD2 -0.25 -0.07 -0.24 -0.04 7.15 6.55 2cr9A1 TYR 60 HE2 -0.11 -0.04 -0.14 -0.04 6.85 6.53 2cr9A1 LYS 61 H -0.34 0.55 0.36 -0.55 8.42 8.44 2cr9A1 LYS 61 HA 0.18 0.21 1.17 -0.75 4.32 5.14 2cr9A1 LYS 61 HB2 0.19 0.01 0.00 -0.04 1.87 2.03 2cr9A1 LYS 61 HB3 0.21 -0.08 0.00 -0.04 1.79 1.87 2cr9A1 LYS 61 HG2 0.19 0.03 0.11 -0.04 1.46 1.75 2cr9A1 LYS 61 HG3 0.18 -0.03 -0.03 -0.04 1.46 1.53 2cr9A1 LYS 61 HD2 0.23 -0.04 -0.07 -0.04 1.69 1.77 2cr9A1 LYS 61 HD3 0.20 0.26 0.02 -0.04 1.68 2.12 2cr9A1 LYS 61 HE2 0.12 -0.01 -0.07 -0.04 2.99 2.99 2cr9A1 LYS 61 HE3 0.13 -0.07 -0.08 -0.04 2.99 2.93 2cr9A1 LEU 62 H 0.27 0.65 0.39 -0.55 8.37 9.13 2cr9A1 LEU 62 HA 0.23 0.25 1.10 -0.75 4.35 5.17 2cr9A1 LEU 62 HB2 0.43 -0.02 -0.10 -0.04 1.64 1.90 2cr9A1 LEU 62 HB3 0.29 -0.02 0.13 -0.04 1.64 2.00 2cr9A1 LEU 62 HG 0.31 -0.02 0.04 -0.04 1.64 1.94 2cr9A1 LEU 62 HD13 0.21 0.00 0.05 -0.04 0.93 1.15 2cr9A1 LEU 62 HD23 -0.54 -0.05 0.08 -0.04 0.89 0.33 2cr9A1 GLN 63 H 0.43 0.45 0.27 -0.55 8.47 9.07 2cr9A1 GLN 63 HA 0.44 0.48 0.98 -0.75 4.36 5.50 2cr9A1 GLN 63 HB2 0.25 -0.10 0.05 -0.04 2.15 2.32 2cr9A1 GLN 63 HB3 0.12 -0.05 -0.02 -0.04 2.02 2.03 2cr9A1 GLN 63 HG2 0.23 0.10 0.19 -0.04 2.40 2.88 2cr9A1 GLN 63 HG3 0.28 -0.05 -0.60 -0.04 2.39 1.97 2cr9A1 GLN 63 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.97 2cr9A1 GLN 63 HE22 -0.00 0.21 0.05 -0.04 7.69 7.91 2cr9A1 LEU 64 H -0.02 0.48 0.29 -0.55 8.37 8.57 2cr9A1 LEU 64 HA 0.11 0.17 1.05 -0.75 4.35 4.93 2cr9A1 LEU 64 HB2 -0.52 0.02 0.14 -0.04 1.64 1.24 2cr9A1 LEU 64 HB3 -0.71 -0.00 0.30 -0.04 1.64 1.19 2cr9A1 LEU 64 HG -0.50 -0.08 -0.05 -0.04 1.64 0.97 2cr9A1 LEU 64 HD13 0.03 0.03 -0.00 -0.04 0.93 0.95 2cr9A1 LEU 64 HD23 -0.10 0.04 -0.21 -0.04 0.89 0.57 2cr9A1 LEU 65 H 0.14 0.25 0.21 -0.55 8.37 8.43 2cr9A1 LEU 65 HA -0.02 0.17 0.59 -0.75 4.35 4.33 2cr9A1 LEU 65 HB2 0.19 -0.07 -0.04 -0.04 1.64 1.68 2cr9A1 LEU 65 HB3 0.00 0.02 -0.15 -0.04 1.64 1.48 2cr9A1 LEU 65 HG 0.11 0.09 -0.08 -0.04 1.64 1.72 2cr9A1 LEU 65 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.72 2cr9A1 LEU 65 HD23 -0.07 -0.00 -0.25 -0.04 0.89 0.53 2cr9A1 GLU 66 H -0.18 0.81 0.34 -0.55 8.60 9.03 2cr9A1 GLU 66 HA -0.21 0.11 1.21 -0.75 4.29 4.65 2cr9A1 GLU 66 HB2 -0.35 0.04 0.09 -0.04 2.09 1.83 2cr9A1 GLU 66 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 2cr9A1 GLU 66 HG2 -0.56 0.25 0.03 -0.04 2.34 2.02 2cr9A1 GLU 66 HG3 -0.82 -0.02 -0.12 -0.04 2.34 1.33 2cr9A1 ASP 67 H -0.59 0.80 0.37 -0.55 8.40 8.44 2cr9A1 ASP 67 HA 0.10 0.03 0.42 -0.75 4.63 4.43 2cr9A1 ASP 67 HB2 -0.30 -0.04 -0.20 -0.04 2.71 2.13 2cr9A1 ASP 67 HB3 -0.25 -0.28 0.18 -0.04 2.70 2.31 2cr9A1 ASP 68 H -0.02 0.28 0.14 -0.55 8.40 8.26 2cr9A1 ASP 68 HA -0.03 0.20 0.84 -0.75 4.63 4.89 2cr9A1 ASP 68 HB2 0.16 0.01 0.09 -0.04 2.71 2.92 2cr9A1 ASP 68 HB3 0.09 0.16 0.22 -0.04 2.70 3.13 2cr9A1 LYS 69 H -0.03 -0.07 -0.46 -0.55 8.42 7.30 2cr9A1 LYS 69 HA 0.01 0.30 0.96 -0.75 4.32 4.84 2cr9A1 LYS 69 HB2 0.03 -0.17 0.07 -0.04 1.87 1.76 2cr9A1 LYS 69 HB3 0.02 0.06 -0.01 -0.04 1.79 1.82 2cr9A1 LYS 69 HG2 0.03 0.19 -0.16 -0.04 1.46 1.48 2cr9A1 LYS 69 HG3 0.07 -0.09 -0.15 -0.04 1.46 1.25 2cr9A1 LYS 69 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.64 2cr9A1 LYS 69 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 2cr9A1 LYS 69 HE2 0.02 0.06 -0.00 -0.04 2.99 3.03 2cr9A1 LYS 69 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2cr9A1 GLU 70 H -0.04 -0.14 0.06 -0.55 8.60 7.94 2cr9A1 GLU 70 HA -0.02 0.31 0.98 -0.75 4.29 4.80 2cr9A1 GLU 70 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.06 2cr9A1 GLU 70 HB3 -0.01 0.08 0.00 -0.04 1.99 2.02 2cr9A1 GLU 70 HG2 -0.01 -0.09 -0.06 -0.04 2.34 2.14 2cr9A1 GLU 70 HG3 -0.04 -0.14 0.05 -0.04 2.34 2.17 2cr9A1 ASN 71 H -0.09 -0.04 0.01 -0.55 8.53 7.87 2cr9A1 ASN 71 HA -0.13 0.11 0.41 -0.75 4.76 4.40 2cr9A1 ASN 71 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 2cr9A1 ASN 71 HB3 -0.02 0.29 0.32 -0.04 2.79 3.34 2cr9A1 ASN 71 HD21 -0.01 -0.02 0.08 -0.04 7.03 7.04 2cr9A1 ASN 71 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 2cr9A1 ARG 72 H -0.43 0.34 0.29 -0.55 8.46 8.10 2cr9A1 ARG 72 HA -0.19 0.29 0.72 -0.75 4.34 4.41 2cr9A1 ARG 72 HB2 -0.27 -0.17 -0.11 -0.04 1.90 1.31 2cr9A1 ARG 72 HB3 -0.82 -0.01 -0.02 -0.04 1.80 0.91 2cr9A1 ARG 72 HG2 -0.45 0.09 0.21 -0.04 1.67 1.48 2cr9A1 ARG 72 HG3 -0.21 0.17 0.15 -0.04 1.67 1.73 2cr9A1 ARG 72 HD2 -0.22 -0.08 -0.02 -0.04 3.22 2.86 2cr9A1 ARG 72 HD3 -0.46 0.01 0.02 -0.04 3.22 2.74 2cr9A1 TYR 73 H -0.47 0.41 0.27 -0.55 8.29 7.95 2cr9A1 TYR 73 HA -0.14 0.03 0.80 -0.75 4.56 4.49 2cr9A1 TYR 73 HB2 -0.19 -0.07 -0.09 -0.04 3.06 2.67 2cr9A1 TYR 73 HB3 -0.12 0.20 0.14 -0.04 2.98 3.16 2cr9A1 TYR 73 HD2 -0.17 0.08 -0.21 -0.04 7.15 6.80 2cr9A1 TYR 73 HE2 -0.14 0.02 -0.04 -0.04 6.85 6.64 2cr9A1 TRP 74 H 0.32 0.56 0.31 -0.55 7.97 8.62 2cr9A1 TRP 74 HA 0.08 0.32 1.13 -0.75 4.62 5.40 2cr9A1 TRP 74 HB2 0.03 -0.08 -0.03 -0.04 3.23 3.12 2cr9A1 TRP 74 HB3 0.08 -0.02 0.00 -0.04 3.23 3.25 2cr9A1 TRP 74 HD1 0.05 -0.07 -0.53 -0.04 7.22 6.63 2cr9A1 TRP 74 HE1 0.02 0.03 -0.10 -0.04 10.20 10.11 2cr9A1 TRP 74 HE3 -0.07 -0.03 -0.30 -0.04 7.59 7.15 2cr9A1 TRP 74 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.37 2cr9A1 TRP 74 HZ3 -0.12 -0.07 -0.19 -0.04 7.13 6.71 2cr9A1 TRP 74 HH2 -0.05 0.01 -0.10 -0.04 7.19 7.01 2cr9A1 ILE 75 H 0.35 0.37 0.30 -0.55 8.25 8.72 2cr9A1 ILE 75 HA 0.28 0.16 1.12 -0.75 4.18 4.99 2cr9A1 ILE 75 HB 0.26 -0.00 0.13 -0.04 1.89 2.24 2cr9A1 ILE 75 HG12 0.19 -0.03 -0.43 -0.04 1.49 1.18 2cr9A1 ILE 75 HG13 0.26 -0.01 -0.05 -0.04 1.21 1.37 2cr9A1 ILE 75 HG23 0.29 0.02 -0.14 -0.04 0.93 1.06 2cr9A1 ILE 75 HD13 0.28 -0.01 0.09 -0.04 0.88 1.21 2cr9A1 PHE 76 H 0.37 0.38 0.31 -0.55 8.34 8.85 2cr9A1 PHE 76 HA 0.09 0.44 1.00 -0.75 4.62 5.40 2cr9A1 PHE 76 HB2 0.07 -0.10 0.12 -0.04 3.15 3.20 2cr9A1 PHE 76 HB3 0.10 0.11 0.28 -0.04 3.06 3.51 2cr9A1 PHE 76 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 2cr9A1 PHE 76 HE2 -0.04 0.03 -0.17 -0.04 7.38 7.16 2cr9A1 PHE 76 HZ -0.06 0.02 -0.10 -0.04 7.32 7.14 2cr9A1 ARG 77 H -0.57 0.33 0.37 -0.55 8.46 8.04 2cr9A1 ARG 77 HA -0.22 0.29 1.05 -0.75 4.34 4.71 2cr9A1 ARG 77 HB2 0.27 -0.07 0.13 -0.04 1.90 2.19 2cr9A1 ARG 77 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 2cr9A1 ARG 77 HG2 0.11 0.08 -0.32 -0.04 1.67 1.50 2cr9A1 ARG 77 HG3 0.09 0.03 -0.53 -0.04 1.67 1.21 2cr9A1 ARG 77 HD2 0.21 -0.01 -0.06 -0.04 3.22 3.32 2cr9A1 ARG 77 HD3 0.11 -0.01 -0.09 -0.04 3.22 3.19 2cr9A1 SER 78 H -0.39 0.52 0.36 -0.55 8.46 8.39 2cr9A1 SER 78 HA -0.68 0.27 1.25 -0.75 4.49 4.58 2cr9A1 SER 78 HB2 -0.13 0.06 0.12 -0.04 3.95 3.96 2cr9A1 SER 78 HB3 -0.15 -0.10 0.06 -0.04 3.93 3.69 2cr9A1 TRP 79 H -0.72 0.60 0.48 -0.55 7.97 7.78 2cr9A1 TRP 79 HA -0.65 0.36 0.80 -0.75 4.62 4.37 2cr9A1 TRP 79 HB2 -0.21 -0.08 0.12 -0.04 3.23 3.02 2cr9A1 TRP 79 HB3 -0.33 0.07 -0.16 -0.04 3.23 2.76 2cr9A1 TRP 79 HD1 -0.10 -0.05 -0.25 -0.04 7.22 6.77 2cr9A1 TRP 79 HE1 -0.05 -0.02 -0.08 -0.04 10.20 10.01 2cr9A1 TRP 79 HE3 -0.32 -0.03 -0.44 -0.04 7.59 6.76 2cr9A1 TRP 79 HZ2 -0.05 -0.00 -0.10 -0.04 7.44 7.25 2cr9A1 TRP 79 HZ3 -0.15 -0.03 -0.08 -0.04 7.13 6.83 2cr9A1 TRP 79 HH2 -0.06 -0.01 -0.13 -0.04 7.19 6.95 2cr9A1 GLY 80 H -0.11 0.12 0.18 -0.55 8.43 8.07 2cr9A1 GLY 80 HA2 0.12 -0.06 0.37 -0.51 4.01 3.94 2cr9A1 GLY 80 HA3 -0.01 0.15 0.82 -0.51 4.01 4.47 2cr9A1 ARG 81 H 0.12 -0.01 0.11 -0.55 8.46 8.12 2cr9A1 ARG 81 HA 0.16 0.27 0.55 -0.75 4.34 4.57 2cr9A1 ARG 81 HB2 0.10 -0.16 0.09 -0.04 1.90 1.89 2cr9A1 ARG 81 HB3 0.10 0.11 -0.06 -0.04 1.80 1.91 2cr9A1 ARG 81 HG2 0.09 0.12 0.18 -0.04 1.67 2.02 2cr9A1 ARG 81 HG3 0.09 -0.08 0.05 -0.04 1.67 1.70 2cr9A1 ARG 81 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 2cr9A1 ARG 81 HD3 0.06 -0.07 0.04 -0.04 3.22 3.21 2cr9A1 VAL 82 H 0.14 0.28 0.16 -0.55 8.24 8.27 2cr9A1 VAL 82 HA 0.09 0.12 0.72 -0.75 4.13 4.30 2cr9A1 VAL 82 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 2cr9A1 VAL 82 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2cr9A1 VAL 82 HG23 0.15 0.01 -0.27 -0.04 0.95 0.80 2cr9A1 GLY 83 H 0.00 0.17 0.08 -0.55 8.43 8.14 2cr9A1 GLY 83 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2cr9A1 GLY 83 HA3 0.01 0.03 0.37 -0.51 4.01 3.92 2cr9A1 THR 84 H 0.05 0.27 0.00 -0.55 8.28 8.05 2cr9A1 THR 84 HA 0.03 0.17 0.53 -0.75 4.39 4.37 2cr9A1 THR 84 HB 0.05 -0.23 0.15 -0.04 4.32 4.25 2cr9A1 THR 84 HG23 0.05 0.10 -0.12 -0.04 1.22 1.20 2cr9A1 VAL 85 H 0.04 0.13 0.15 -0.55 8.24 8.01 2cr9A1 VAL 85 HA 0.02 0.17 0.57 -0.75 4.13 4.14 2cr9A1 VAL 85 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 2cr9A1 VAL 85 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2cr9A1 VAL 85 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2cr9A1 ILE 86 H 0.05 -0.11 -0.23 -0.55 8.25 7.41 2cr9A1 ILE 86 HA 0.04 0.14 0.52 -0.75 4.18 4.13 2cr9A1 ILE 86 HB 0.09 -0.07 0.06 -0.04 1.89 1.93 2cr9A1 ILE 86 HG12 0.06 0.09 0.01 -0.04 1.49 1.61 2cr9A1 ILE 86 HG13 0.06 -0.08 0.03 -0.04 1.21 1.17 2cr9A1 ILE 86 HG23 0.09 0.04 0.13 -0.04 0.93 1.15 2cr9A1 ILE 86 HD13 0.08 -0.03 0.06 -0.04 0.88 0.94 2cr9A1 GLY 87 H -0.01 0.04 0.07 -0.55 8.43 7.98 2cr9A1 GLY 87 HA2 -0.03 0.09 0.46 -0.51 4.01 4.01 2cr9A1 GLY 87 HA3 -0.01 0.18 0.72 -0.51 4.01 4.39 2cr9A1 SER 88 H -0.45 0.54 0.40 -0.55 8.46 8.41 2cr9A1 SER 88 HA -0.29 0.18 0.88 -0.75 4.49 4.51 2cr9A1 SER 88 HB2 -0.35 -0.10 0.01 -0.04 3.95 3.46 2cr9A1 SER 88 HB3 -0.62 0.06 0.00 -0.04 3.93 3.33 2cr9A1 ASN 89 H -0.42 0.25 0.27 -0.55 8.53 8.08 2cr9A1 ASN 89 HA -0.97 0.36 1.17 -0.75 4.76 4.56 2cr9A1 ASN 89 HB2 -0.57 -0.04 -0.00 -0.04 2.88 2.23 2cr9A1 ASN 89 HB3 -0.36 -0.02 -0.07 -0.04 2.79 2.29 2cr9A1 ASN 89 HD21 -0.05 -0.02 -0.33 -0.04 7.03 6.58 2cr9A1 ASN 89 HD22 -0.02 0.06 -0.11 -0.04 7.74 7.63 2cr9A1 LYS 90 H -0.51 0.31 0.37 -0.55 8.42 8.03 2cr9A1 LYS 90 HA -0.04 0.17 1.01 -0.75 4.32 4.72 2cr9A1 LYS 90 HB2 0.33 0.03 -0.06 -0.04 1.87 2.13 2cr9A1 LYS 90 HB3 0.19 -0.01 0.15 -0.04 1.79 2.07 2cr9A1 LYS 90 HG2 0.19 -0.01 -0.08 -0.04 1.46 1.52 2cr9A1 LYS 90 HG3 0.12 -0.03 -0.04 -0.04 1.46 1.48 2cr9A1 LYS 90 HD2 0.14 0.01 0.01 -0.04 1.69 1.81 2cr9A1 LYS 90 HD3 0.27 0.03 0.01 -0.04 1.68 1.95 2cr9A1 LYS 90 HE2 0.18 -0.01 -0.04 -0.04 2.99 3.07 2cr9A1 LYS 90 HE3 0.13 -0.00 -0.02 -0.04 2.99 3.05 2cr9A1 LEU 91 H 0.07 0.26 0.16 -0.55 8.37 8.30 2cr9A1 LEU 91 HA 0.19 0.22 0.91 -0.75 4.35 4.91 2cr9A1 LEU 91 HB2 0.11 -0.01 -0.18 -0.04 1.64 1.52 2cr9A1 LEU 91 HB3 0.07 0.03 0.10 -0.04 1.64 1.80 2cr9A1 LEU 91 HG 0.12 -0.03 -0.18 -0.04 1.64 1.51 2cr9A1 LEU 91 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 2cr9A1 LEU 91 HD23 -0.17 0.04 -0.00 -0.04 0.89 0.72 2cr9A1 GLU 92 H 0.28 0.23 0.23 -0.55 8.60 8.79 2cr9A1 GLU 92 HA 0.22 0.20 0.94 -0.75 4.29 4.90 2cr9A1 GLU 92 HB2 0.16 0.00 0.02 -0.04 2.09 2.24 2cr9A1 GLU 92 HB3 0.10 0.10 -0.03 -0.04 1.99 2.12 2cr9A1 GLU 92 HG2 0.12 0.20 0.02 -0.04 2.34 2.64 2cr9A1 GLU 92 HG3 0.12 -0.03 -0.13 -0.04 2.34 2.27 2cr9A1 GLN 93 H 0.13 0.17 0.18 -0.55 8.47 8.40 2cr9A1 GLN 93 HA -0.56 0.17 0.90 -0.75 4.36 4.11 2cr9A1 GLN 93 HB2 -0.08 -0.04 0.09 -0.04 2.15 2.08 2cr9A1 GLN 93 HB3 -0.09 -0.01 0.12 -0.04 2.02 2.00 2cr9A1 GLN 93 HG2 -0.57 0.20 0.13 -0.04 2.40 2.12 2cr9A1 GLN 93 HG3 -1.09 -0.10 0.06 -0.04 2.39 1.21 2cr9A1 GLN 93 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 2cr9A1 GLN 93 HE22 -0.06 0.00 -0.00 -0.04 7.69 7.59 2cr9A1 MET 94 H -0.31 0.81 0.36 -0.55 8.47 8.78 2cr9A1 MET 94 HA -0.08 0.20 0.74 -0.75 4.52 4.63 2cr9A1 MET 94 HB2 -0.05 -0.04 -0.12 -0.04 2.15 1.90 2cr9A1 MET 94 HB3 -0.07 -0.03 -0.21 -0.04 2.03 1.68 2cr9A1 MET 94 HG2 0.02 0.02 -0.32 -0.04 2.63 2.32 2cr9A1 MET 94 HG3 0.04 -0.03 -0.19 -0.04 2.56 2.35 2cr9A1 MET 94 HE3 -0.07 -0.01 -0.09 -0.04 2.10 1.88 2cr9A1 PRO 95 HA -0.07 0.17 0.57 -0.51 4.44 4.59 2cr9A1 PRO 95 HB2 -0.05 0.01 0.03 -0.04 2.28 2.24 2cr9A1 PRO 95 HB3 -0.05 0.08 0.10 -0.04 2.02 2.11 2cr9A1 PRO 95 HG2 -0.05 -0.06 0.14 -0.04 2.03 2.02 2cr9A1 PRO 95 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 2cr9A1 PRO 95 HD2 -0.06 0.03 0.15 -0.04 3.68 3.75 2cr9A1 PRO 95 HD3 -0.06 0.24 0.22 -0.04 3.65 4.00 2cr9A1 SER 96 H -0.07 0.13 0.09 -0.55 8.46 8.05 2cr9A1 SER 96 HA -0.05 0.36 0.97 -0.75 4.49 5.01 2cr9A1 SER 96 HB2 -0.05 0.08 -0.01 -0.04 3.95 3.93 2cr9A1 SER 96 HB3 -0.08 -0.27 0.03 -0.04 3.93 3.57 2cr9A1 LYS 97 H -0.17 0.28 0.09 -0.55 8.42 8.06 2cr9A1 LYS 97 HA -1.27 0.11 0.27 -0.75 4.32 2.68 2cr9A1 LYS 97 HB2 -0.54 0.09 0.09 -0.04 1.87 1.47 2cr9A1 LYS 97 HB3 -0.29 -0.02 0.10 -0.04 1.79 1.54 2cr9A1 LYS 97 HG2 -0.50 -0.04 -0.19 -0.04 1.46 0.69 2cr9A1 LYS 97 HG3 -1.42 0.03 0.01 -0.04 1.46 0.04 2cr9A1 LYS 97 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.69 2cr9A1 LYS 97 HD3 -0.11 0.01 -0.00 -0.04 1.68 1.54 2cr9A1 LYS 97 HE2 -0.15 -0.06 -0.08 -0.04 2.99 2.67 2cr9A1 LYS 97 HE3 -0.20 0.02 -0.07 -0.04 2.99 2.70 2cr9A1 GLU 98 H -0.17 0.12 -0.25 -0.55 8.60 7.75 2cr9A1 GLU 98 HA -0.11 0.11 0.41 -0.75 4.29 3.95 2cr9A1 GLU 98 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.02 2cr9A1 GLU 98 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 2cr9A1 GLU 98 HG2 -0.08 0.01 0.01 -0.04 2.34 2.24 2cr9A1 GLU 98 HG3 -0.07 0.02 0.04 -0.04 2.34 2.29 2cr9A1 ASP 99 H -0.08 0.07 -0.13 -0.55 8.40 7.71 2cr9A1 ASP 99 HA -0.02 0.04 0.31 -0.75 4.63 4.20 2cr9A1 ASP 99 HB2 -0.07 0.06 0.12 -0.04 2.71 2.78 2cr9A1 ASP 99 HB3 -0.05 0.07 0.09 -0.04 2.70 2.77 2cr9A1 ALA 100 H -0.14 0.30 -0.87 -0.55 8.40 7.15 2cr9A1 ALA 100 HA 0.06 0.06 0.53 -0.75 4.34 4.24 2cr9A1 ALA 100 HB3 -0.14 0.03 -0.01 -0.04 1.41 1.24 2cr9A1 ILE 101 H -0.09 0.40 0.19 -0.55 8.25 8.21 2cr9A1 ILE 101 HA 0.19 0.05 0.49 -0.75 4.18 4.16 2cr9A1 ILE 101 HB -0.02 -0.03 0.24 -0.04 1.89 2.03 2cr9A1 ILE 101 HG12 0.11 0.01 -0.05 -0.04 1.49 1.52 2cr9A1 ILE 101 HG13 -0.20 0.01 -0.02 -0.04 1.21 0.96 2cr9A1 ILE 101 HG23 0.09 -0.00 -0.16 -0.04 0.93 0.82 2cr9A1 ILE 101 HD13 -0.18 -0.02 -0.21 -0.04 0.88 0.42 2cr9A1 GLU 102 H 0.03 0.85 0.08 -0.55 8.60 9.02 2cr9A1 GLU 102 HA 0.06 0.03 0.31 -0.75 4.29 3.94 2cr9A1 GLU 102 HB2 0.06 0.04 0.01 -0.04 2.09 2.16 2cr9A1 GLU 102 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 2cr9A1 GLU 102 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 2cr9A1 GLU 102 HG3 0.00 -0.06 -0.39 -0.04 2.34 1.86 2cr9A1 HIS 103 H 0.18 0.40 -0.35 -0.55 8.41 8.10 2cr9A1 HIS 103 HA 0.06 0.02 0.41 -0.75 4.63 4.36 2cr9A1 HIS 103 HB2 0.05 0.19 0.18 -0.04 3.26 3.64 2cr9A1 HIS 103 HB3 0.11 0.08 0.10 -0.04 3.20 3.45 2cr9A1 HIS 103 HD2 0.11 0.01 -0.05 -0.04 6.97 6.99 2cr9A1 HIS 103 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73 2cr9A1 PHE 104 H 0.28 0.59 -0.16 -0.55 8.34 8.51 2cr9A1 PHE 104 HA 0.03 -0.02 0.42 -0.75 4.62 4.29 2cr9A1 PHE 104 HB2 0.10 0.03 0.19 -0.04 3.15 3.43 2cr9A1 PHE 104 HB3 0.04 0.10 0.26 -0.04 3.06 3.42 2cr9A1 PHE 104 HD2 -0.29 0.02 -0.13 -0.04 7.28 6.84 2cr9A1 PHE 104 HE2 -1.35 0.04 -0.16 -0.04 7.38 5.86 2cr9A1 PHE 104 HZ -0.09 -0.10 -0.23 -0.04 7.32 6.87 2cr9A1 MET 105 H 0.10 0.56 -0.38 -0.55 8.47 8.20 2cr9A1 MET 105 HA -0.13 0.06 0.59 -0.75 4.52 4.29 2cr9A1 MET 105 HB2 0.04 0.09 0.11 -0.04 2.15 2.36 2cr9A1 MET 105 HB3 0.07 -0.09 -0.05 -0.04 2.03 1.93 2cr9A1 MET 105 HG2 -0.43 -0.00 -0.06 -0.04 2.63 2.10 2cr9A1 MET 105 HG3 -0.08 -0.01 -0.14 -0.04 2.56 2.29 2cr9A1 MET 105 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 2cr9A1 LYS 106 H 0.05 0.66 0.05 -0.55 8.42 8.63 2cr9A1 LYS 106 HA 0.06 0.08 0.53 -0.75 4.32 4.24 2cr9A1 LYS 106 HB2 0.06 -0.04 0.04 -0.04 1.87 1.89 2cr9A1 LYS 106 HB3 0.09 0.12 0.15 -0.04 1.79 2.11 2cr9A1 LYS 106 HG2 0.02 0.03 -0.36 -0.04 1.46 1.10 2cr9A1 LYS 106 HG3 0.03 -0.01 -0.11 -0.04 1.46 1.33 2cr9A1 LYS 106 HD2 0.12 -0.02 -0.06 -0.04 1.69 1.68 2cr9A1 LYS 106 HD3 0.13 -0.01 -0.06 -0.04 1.68 1.70 2cr9A1 LYS 106 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2cr9A1 LYS 106 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 2cr9A1 LEU 107 H -0.08 1.05 0.12 -0.55 8.37 8.91 2cr9A1 LEU 107 HA -0.10 0.02 0.39 -0.75 4.35 3.90 2cr9A1 LEU 107 HB2 -0.13 0.15 0.18 -0.04 1.64 1.80 2cr9A1 LEU 107 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.55 2cr9A1 LEU 107 HG -0.85 0.02 0.03 -0.04 1.64 0.80 2cr9A1 LEU 107 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 2cr9A1 LEU 107 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.73 2cr9A1 TYR 108 H 0.02 0.41 -0.26 -0.55 8.29 7.91 2cr9A1 TYR 108 HA -0.12 -0.03 0.34 -0.75 4.56 4.00 2cr9A1 TYR 108 HB2 -0.17 0.02 0.12 -0.04 3.06 2.98 2cr9A1 TYR 108 HB3 0.03 0.11 0.01 -0.04 2.98 3.10 2cr9A1 TYR 108 HD2 0.13 0.02 -0.14 -0.04 7.15 7.11 2cr9A1 TYR 108 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 2cr9A1 GLU 109 H 0.05 0.16 -1.26 -0.55 8.60 7.01 2cr9A1 GLU 109 HA 0.08 0.44 0.58 -0.75 4.29 4.64 2cr9A1 GLU 109 HB2 0.15 -0.08 0.02 -0.04 2.09 2.14 2cr9A1 GLU 109 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 2cr9A1 GLU 109 HG2 0.02 0.03 -0.34 -0.04 2.34 2.00 2cr9A1 GLU 109 HG3 0.06 -0.03 -0.64 -0.04 2.34 1.70 2cr9A1 GLU 110 H -0.07 0.45 -0.06 -0.55 8.60 8.38 2cr9A1 GLU 110 HA -0.06 0.12 0.57 -0.75 4.29 4.17 2cr9A1 GLU 110 HB2 -0.06 -0.06 0.04 -0.04 2.09 1.97 2cr9A1 GLU 110 HB3 -0.06 0.04 0.10 -0.04 1.99 2.03 2cr9A1 GLU 110 HG2 -0.21 0.17 0.16 -0.04 2.34 2.42 2cr9A1 GLU 110 HG3 -0.14 -0.01 -0.41 -0.04 2.34 1.73 2cr9A1 LYS 111 H -0.25 0.36 -0.01 -0.55 8.42 7.95 2cr9A1 LYS 111 HA -0.01 0.07 0.39 -0.75 4.32 4.01 2cr9A1 LYS 111 HB2 -0.57 -0.00 0.07 -0.04 1.87 1.33 2cr9A1 LYS 111 HB3 -0.57 -0.04 -0.03 -0.04 1.79 1.11 2cr9A1 LYS 111 HG2 -0.67 0.07 0.02 -0.04 1.46 0.83 2cr9A1 LYS 111 HG3 -2.40 -0.03 -0.07 -0.04 1.46 -1.07 2cr9A1 LYS 111 HD2 -1.39 -0.04 -0.06 -0.04 1.69 0.16 2cr9A1 LYS 111 HD3 -0.30 0.04 -0.05 -0.04 1.68 1.33 2cr9A1 LYS 111 HE2 -0.21 0.02 -0.10 -0.04 2.99 2.66 2cr9A1 LYS 111 HE3 -0.31 0.00 -0.07 -0.04 2.99 2.58 2cr9A1 THR 112 H -0.24 0.23 -0.12 -0.55 8.28 7.61 2cr9A1 THR 112 HA 0.07 0.23 0.52 -0.75 4.39 4.45 2cr9A1 THR 112 HB 0.28 -0.01 0.10 -0.04 4.32 4.65 2cr9A1 THR 112 HG23 -0.54 -0.00 -0.01 -0.04 1.22 0.63 2cr9A1 GLY 113 H -0.06 0.05 -0.75 -0.55 8.43 7.12 2cr9A1 GLY 113 HA2 -0.05 0.11 0.32 -0.51 4.01 3.88 2cr9A1 GLY 113 HA3 -0.06 0.05 0.61 -0.51 4.01 4.11 2cr9A1 ASN 114 H 0.01 0.04 -0.50 -0.55 8.53 7.53 2cr9A1 ASN 114 HA 0.05 0.12 0.80 -0.75 4.76 4.98 2cr9A1 ASN 114 HB2 0.03 -0.02 -0.02 -0.04 2.88 2.84 2cr9A1 ASN 114 HB3 0.11 0.14 -0.09 -0.04 2.79 2.90 2cr9A1 ASN 114 HD21 -0.16 0.12 -0.08 -0.04 7.03 6.87 2cr9A1 ASN 114 HD22 -0.09 -0.07 0.01 -0.04 7.74 7.55 2cr9A1 ALA 115 H 0.09 0.07 0.08 -0.55 8.40 8.10 2cr9A1 ALA 115 HA 0.17 0.08 0.33 -0.75 4.34 4.16 2cr9A1 ALA 115 HB3 0.13 -0.00 -0.09 -0.04 1.41 1.41 2cr9A1 TRP 116 H 0.36 0.15 0.09 -0.55 7.97 8.02 2cr9A1 TRP 116 HA 0.11 0.14 0.33 -0.75 4.62 4.45 2cr9A1 TRP 116 HB2 -0.13 0.07 0.10 -0.04 3.23 3.24 2cr9A1 TRP 116 HB3 0.01 -0.11 0.16 -0.04 3.23 3.25 2cr9A1 TRP 116 HD1 0.14 -0.06 -0.24 -0.04 7.22 7.02 2cr9A1 TRP 116 HE1 -0.11 -0.01 -0.13 -0.04 10.20 9.91 2cr9A1 TRP 116 HE3 -1.20 0.03 -0.01 -0.04 7.59 6.37 2cr9A1 TRP 116 HZ2 -0.20 0.02 -0.06 -0.04 7.44 7.16 2cr9A1 TRP 116 HZ3 -0.54 -0.06 -0.08 -0.04 7.13 6.40 2cr9A1 TRP 116 HH2 -0.00 0.03 0.04 -0.04 7.19 7.21 2cr9A1 HIS 117 H 0.49 0.03 -0.15 -0.55 8.41 8.24 2cr9A1 HIS 117 HA 0.03 0.21 0.62 -0.75 4.63 4.75 2cr9A1 HIS 117 HB2 0.32 -0.08 0.08 -0.04 3.26 3.53 2cr9A1 HIS 117 HB3 0.15 -0.01 0.17 -0.04 3.20 3.46 2cr9A1 HIS 117 HD2 0.08 -0.00 -0.06 -0.04 6.97 6.94 2cr9A1 HIS 117 HE1 0.27 0.01 -0.08 -0.04 7.75 7.90 2cr9A1 SER 118 H -0.01 0.62 -0.24 -0.55 8.46 8.29 2cr9A1 SER 118 HA 0.09 0.10 0.85 -0.75 4.49 4.78 2cr9A1 SER 118 HB2 0.11 -0.18 -0.24 -0.04 3.95 3.59 2cr9A1 SER 118 HB3 0.09 0.21 -0.11 -0.04 3.93 4.09 2cr9A1 LYS 119 H 0.05 0.10 0.15 -0.55 8.42 8.17 2cr9A1 LYS 119 HA 0.01 0.16 0.85 -0.75 4.32 4.60 2cr9A1 LYS 119 HB2 0.03 -0.00 0.00 -0.04 1.87 1.86 2cr9A1 LYS 119 HB3 0.03 0.01 0.04 -0.04 1.79 1.82 2cr9A1 LYS 119 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2cr9A1 LYS 119 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 2cr9A1 LYS 119 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2cr9A1 LYS 119 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2cr9A1 LYS 119 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2cr9A1 LYS 119 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2cr9A1 ASN 120 H 0.03 0.04 0.10 -0.55 8.53 8.15 2cr9A1 ASN 120 HA 0.04 -0.05 0.41 -0.75 4.76 4.41 2cr9A1 ASN 120 HB2 0.02 -0.05 -0.42 -0.04 2.88 2.39 2cr9A1 ASN 120 HB3 0.00 0.06 0.04 -0.04 2.79 2.85 2cr9A1 ASN 120 HD21 -0.02 0.02 -0.15 -0.04 7.03 6.84 2cr9A1 ASN 120 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.64 2cr9A1 PHE 121 H 0.13 0.12 0.12 -0.55 8.34 8.16 2cr9A1 PHE 121 HA -0.02 0.25 0.91 -0.75 4.62 5.01 2cr9A1 PHE 121 HB2 -0.02 0.00 -0.09 -0.04 3.15 3.00 2cr9A1 PHE 121 HB3 -0.03 -0.06 0.13 -0.04 3.06 3.05 2cr9A1 PHE 121 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 2cr9A1 PHE 121 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.29 2cr9A1 PHE 121 HZ 0.06 0.26 0.12 -0.04 7.32 7.72 2cr9A1 THR 122 H -0.47 0.25 0.07 -0.55 8.28 7.58 2cr9A1 THR 122 HA -0.25 0.11 0.87 -0.75 4.39 4.36 2cr9A1 THR 122 HB -0.53 0.04 0.09 -0.04 4.32 3.88 2cr9A1 THR 122 HG23 -0.76 -0.00 -0.15 -0.04 1.22 0.27 2cr9A1 LYS 123 H -0.16 0.14 0.09 -0.55 8.42 7.94 2cr9A1 LYS 123 HA -0.09 0.12 0.45 -0.75 4.32 4.05 2cr9A1 LYS 123 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 2cr9A1 LYS 123 HB3 -0.04 -0.03 0.16 -0.04 1.79 1.84 2cr9A1 LYS 123 HG2 0.22 0.05 -0.02 -0.04 1.46 1.67 2cr9A1 LYS 123 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2cr9A1 LYS 123 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.51 2cr9A1 LYS 123 HD3 0.12 0.23 -0.09 -0.04 1.68 1.90 2cr9A1 LYS 123 HE2 -0.22 0.01 -0.00 -0.04 2.99 2.73 2cr9A1 LYS 123 HE3 -0.11 -0.06 0.00 -0.04 2.99 2.78 2cr9A1 TYR 124 H -0.07 0.31 0.28 -0.55 8.29 8.26 2cr9A1 TYR 124 HA -0.07 0.08 0.57 -0.75 4.56 4.38 2cr9A1 TYR 124 HB2 -0.14 0.13 0.16 -0.04 3.06 3.17 2cr9A1 TYR 124 HB3 -0.09 0.02 0.04 -0.04 2.98 2.91 2cr9A1 TYR 124 HD2 -0.13 0.08 0.08 -0.04 7.15 7.14 2cr9A1 TYR 124 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.68 2cr9A1 PRO 125 HA 0.01 0.06 0.58 -0.51 4.44 4.58 2cr9A1 PRO 125 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 2cr9A1 PRO 125 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2cr9A1 PRO 125 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 2cr9A1 PRO 125 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 2cr9A1 PRO 125 HD2 0.16 0.12 0.22 -0.04 3.68 4.14 2cr9A1 PRO 125 HD3 0.26 0.15 0.23 -0.04 3.65 4.24 2cr9A1 LYS 126 H -0.06 0.16 0.13 -0.55 8.42 8.09 2cr9A1 LYS 126 HA -0.19 -0.08 0.33 -0.75 4.32 3.62 2cr9A1 LYS 126 HB2 -0.12 0.26 0.36 -0.04 1.87 2.33 2cr9A1 LYS 126 HB3 -0.16 -0.07 0.04 -0.04 1.79 1.56 2cr9A1 LYS 126 HG2 -0.07 -0.10 -0.17 -0.04 1.46 1.08 2cr9A1 LYS 126 HG3 -0.06 0.04 -0.72 -0.04 1.46 0.69 2cr9A1 LYS 126 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 2cr9A1 LYS 126 HD3 -0.07 0.04 -0.04 -0.04 1.68 1.57 2cr9A1 LYS 126 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 2cr9A1 LYS 126 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2cr9A1 LYS 127 H -0.07 0.17 -1.11 -0.55 8.42 6.86 2cr9A1 LYS 127 HA -0.09 0.23 0.35 -0.75 4.32 4.05 2cr9A1 LYS 127 HB2 0.06 -0.16 -0.03 -0.04 1.87 1.71 2cr9A1 LYS 127 HB3 0.02 0.29 0.12 -0.04 1.79 2.19 2cr9A1 LYS 127 HG2 -0.06 -0.03 -0.08 -0.04 1.46 1.25 2cr9A1 LYS 127 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 2cr9A1 LYS 127 HD2 -0.04 0.03 -0.79 -0.04 1.69 0.85 2cr9A1 LYS 127 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.53 2cr9A1 LYS 127 HE2 -0.25 -0.10 -0.01 -0.04 2.99 2.60 2cr9A1 LYS 127 HE3 -0.12 -0.01 -0.05 -0.04 2.99 2.77 2cr9A1 PHE 128 H 0.16 0.28 -0.14 -0.55 8.34 8.09 2cr9A1 PHE 128 HA -0.16 0.13 0.52 -0.75 4.62 4.36 2cr9A1 PHE 128 HB2 -0.22 -0.10 -0.18 -0.04 3.15 2.62 2cr9A1 PHE 128 HB3 -0.19 -0.08 -0.10 -0.04 3.06 2.65 2cr9A1 PHE 128 HD2 -0.17 -0.02 -0.17 -0.04 7.28 6.88 2cr9A1 PHE 128 HE2 -0.08 -0.04 -0.12 -0.04 7.38 7.10 2cr9A1 PHE 128 HZ -0.04 -0.05 -0.09 -0.04 7.32 7.09 2cr9A1 TYR 129 H -0.53 0.31 0.24 -0.55 8.29 7.76 2cr9A1 TYR 129 HA 0.21 0.23 0.89 -0.75 4.56 5.14 2cr9A1 TYR 129 HB2 0.02 0.07 0.05 -0.04 3.06 3.16 2cr9A1 TYR 129 HB3 0.27 0.03 -0.07 -0.04 2.98 3.17 2cr9A1 TYR 129 HD2 0.05 0.09 -0.30 -0.04 7.15 6.95 2cr9A1 TYR 129 HE2 0.04 -0.10 0.00 -0.04 6.85 6.75 2cr9A1 PRO 130 HA 0.07 0.12 0.58 -0.51 4.44 4.70 2cr9A1 PRO 130 HB2 -0.05 0.06 -0.13 -0.04 2.28 2.11 2cr9A1 PRO 130 HB3 -0.02 0.00 0.02 -0.04 2.02 1.97 2cr9A1 PRO 130 HG2 -0.31 0.01 0.07 -0.04 2.03 1.76 2cr9A1 PRO 130 HG3 -0.43 0.06 0.04 -0.04 2.03 1.66 2cr9A1 PRO 130 HD2 -0.30 0.09 0.18 -0.04 3.68 3.61 2cr9A1 PRO 130 HD3 -0.64 0.16 0.19 -0.04 3.65 3.32 2cr9A1 LEU 131 H 0.11 0.64 0.38 -0.55 8.37 8.95 2cr9A1 LEU 131 HA 0.21 0.09 0.49 -0.75 4.35 4.38 2cr9A1 LEU 131 HB2 0.10 -0.10 0.18 -0.04 1.64 1.78 2cr9A1 LEU 131 HB3 0.11 -0.03 0.02 -0.04 1.64 1.71 2cr9A1 LEU 131 HG 0.10 0.03 -0.26 -0.04 1.64 1.47 2cr9A1 LEU 131 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 2cr9A1 LEU 131 HD23 0.19 0.02 -0.05 -0.04 0.89 1.01 2cr9A1 GLU 132 H 0.07 0.10 0.11 -0.55 8.60 8.33 2cr9A1 GLU 132 HA 0.03 0.10 0.57 -0.75 4.29 4.23 2cr9A1 GLU 132 HB2 0.04 -0.04 0.13 -0.04 2.09 2.18 2cr9A1 GLU 132 HB3 0.04 -0.01 0.17 -0.04 1.99 2.14 2cr9A1 GLU 132 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 2cr9A1 GLU 132 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 2cr9A1 ILE 133 H 0.00 0.23 0.23 -0.55 8.25 8.16 2cr9A1 ILE 133 HA -0.03 0.13 0.78 -0.75 4.18 4.31 2cr9A1 ILE 133 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 2cr9A1 ILE 133 HG12 -0.10 -0.06 -0.07 -0.04 1.49 1.22 2cr9A1 ILE 133 HG13 -0.03 -0.08 -0.50 -0.04 1.21 0.56 2cr9A1 ILE 133 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.63 2cr9A1 ILE 133 HD13 -0.04 0.07 0.06 -0.04 0.88 0.93 2cr9A1 SER 134 H -0.03 0.32 0.17 -0.55 8.46 8.37 2cr9A1 SER 134 HA -0.02 0.08 0.62 -0.75 4.49 4.42 2cr9A1 SER 134 HB2 0.00 0.02 -0.35 -0.04 3.95 3.59 2cr9A1 SER 134 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.85 2cr9A1 GLY 135 H -0.01 0.06 0.15 -0.55 8.43 8.08 2cr9A1 GLY 135 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.80 2cr9A1 GLY 135 HA3 -0.02 0.23 0.89 -0.51 4.01 4.60 2cr9A1 PRO 136 HA -0.02 0.06 0.56 -0.51 4.44 4.53 2cr9A1 PRO 136 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 2cr9A1 PRO 136 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.08 2cr9A1 PRO 136 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2cr9A1 PRO 136 HG3 -0.00 0.00 0.10 -0.04 2.03 2.09 2cr9A1 PRO 136 HD2 -0.02 0.16 0.26 -0.04 3.68 4.04 2cr9A1 PRO 136 HD3 -0.01 0.05 0.24 -0.04 3.65 3.89 2cr9A1 SER 137 H -0.02 -0.01 0.12 -0.55 8.46 8.00 2cr9A1 SER 137 HA -0.03 -0.11 0.42 -0.75 4.49 4.02 2cr9A1 SER 137 HB2 -0.05 0.01 -0.46 -0.04 3.95 3.41 2cr9A1 SER 137 HB3 -0.08 0.09 0.05 -0.04 3.93 3.95 2cr9A1 SER 138 H -0.03 -0.04 0.11 -0.55 8.46 7.95 2cr9A1 SER 138 HA -0.03 -0.05 0.37 -0.75 4.49 4.02 2cr9A1 SER 138 HB2 -0.09 -0.02 -0.23 -0.04 3.95 3.57 2cr9A1 SER 138 HB3 -0.11 0.20 -0.03 -0.04 3.93 3.94 2cr9A1 GLY 139 H -0.05 0.07 0.05 -0.55 8.43 7.95 2cr9A1 GLY 139 HA2 -0.05 0.05 0.19 -0.51 4.01 3.69 2cr9A1 GLY 139 HA3 -0.05 0.22 0.27 -0.51 4.01 3.95