============================================================================= 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 7.894 -5.373 16.077 -99.200 -91.000 HIS 34 0.900 11.021 3.192 7.387 -99.200 -91.000 PHE 43 1.000 6.013 4.263 -2.151 -99.200 -91.000 TYR 59 0.840 -11.405 -2.840 5.259 -99.200 -91.000 TYR 60 0.840 -6.328 -2.626 -2.250 -99.200 -91.000 TYR 73 0.840 11.977 -1.788 -0.216 -99.200 -91.000 TRP 74 1.040 7.925 -8.353 4.249 -99.200 -91.000 TRP6 74 1.020 9.788 -7.320 5.237 -99.200 -91.000 PHE 76 1.000 -1.494 -4.538 5.836 -99.200 -91.000 TRP 79 1.040 -9.119 -9.063 0.906 -99.200 -91.000 TRP6 79 1.020 -6.898 -9.522 0.299 -99.200 -91.000 HIS 103 0.900 2.295 -7.187 -5.718 -99.200 -91.000 PHE 104 1.000 1.643 1.543 -2.066 -99.200 -91.000 TYR 108 0.840 -3.807 4.129 -5.112 -99.200 -91.000 TRP 116 1.040 1.400 6.238 -6.394 -99.200 -91.000 TRP6 116 1.020 0.771 5.755 -4.184 -99.200 -91.000 HIS 117 0.900 3.458 9.911 -8.791 -99.200 -91.000 PHE 121 1.000 -9.712 7.782 -8.481 -99.200 -91.000 TYR 124 0.840 -13.199 3.998 -15.483 -99.200 -91.000 PHE 128 1.000 -12.321 -1.766 -4.217 -99.200 -91.000 TYR 129 0.840 -14.757 5.794 -2.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr9A13 GLY 1 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 2cr9A13 GLY 1 HA3 0.00 -0.15 0.23 -0.51 4.01 3.58 2cr9A13 SER 2 H 0.00 0.00 0.05 -0.55 8.46 7.97 2cr9A13 SER 2 HA 0.00 -0.04 0.41 -0.75 4.49 4.10 2cr9A13 SER 2 HB2 0.00 0.24 0.14 -0.04 3.95 4.29 2cr9A13 SER 2 HB3 0.00 -0.07 0.07 -0.04 3.93 3.90 2cr9A13 SER 3 H 0.00 0.26 0.22 -0.55 8.46 8.39 2cr9A13 SER 3 HA 0.00 0.09 0.40 -0.75 4.49 4.22 2cr9A13 SER 3 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 2cr9A13 SER 3 HB3 0.00 0.27 -0.07 -0.04 3.93 4.09 2cr9A13 GLY 4 H 0.00 0.26 0.21 -0.55 8.43 8.36 2cr9A13 GLY 4 HA2 0.00 0.16 0.74 -0.51 4.01 4.41 2cr9A13 GLY 4 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 2cr9A13 SER 5 H 0.00 0.32 0.23 -0.55 8.46 8.47 2cr9A13 SER 5 HA 0.00 0.10 0.54 -0.75 4.49 4.39 2cr9A13 SER 5 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 2cr9A13 SER 5 HB3 0.00 0.14 -0.02 -0.04 3.93 4.01 2cr9A13 SER 6 H 0.00 0.27 0.20 -0.55 8.46 8.39 2cr9A13 SER 6 HA 0.00 0.20 0.88 -0.75 4.49 4.82 2cr9A13 SER 6 HB2 0.00 -0.04 -0.14 -0.04 3.95 3.73 2cr9A13 SER 6 HB3 0.00 0.00 -0.05 -0.04 3.93 3.84 2cr9A13 GLY 7 H 0.00 0.31 0.15 -0.55 8.43 8.35 2cr9A13 GLY 7 HA2 0.00 0.05 0.62 -0.51 4.01 4.18 2cr9A13 GLY 7 HA3 0.00 0.07 0.29 -0.51 4.01 3.87 2cr9A13 LYS 8 H 0.00 0.08 0.13 -0.55 8.42 8.08 2cr9A13 LYS 8 HA 0.00 0.03 0.37 -0.75 4.32 3.97 2cr9A13 LYS 8 HB2 0.01 0.07 0.06 -0.04 1.87 1.96 2cr9A13 LYS 8 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 2cr9A13 LYS 8 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 2cr9A13 LYS 8 HG3 0.01 0.02 -0.09 -0.04 1.46 1.35 2cr9A13 LYS 8 HD2 0.01 0.00 0.07 -0.04 1.69 1.73 2cr9A13 LYS 8 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 2cr9A13 LYS 8 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 2cr9A13 LYS 8 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2cr9A13 SER 9 H 0.00 0.23 0.21 -0.55 8.46 8.36 2cr9A13 SER 9 HA 0.00 0.07 0.79 -0.75 4.49 4.60 2cr9A13 SER 9 HB2 0.00 -0.04 0.05 -0.04 3.95 3.91 2cr9A13 SER 9 HB3 0.00 0.14 -0.02 -0.04 3.93 4.01 2cr9A13 GLU 10 H 0.01 0.08 0.07 -0.55 8.60 8.22 2cr9A13 GLU 10 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 2cr9A13 GLU 10 HB2 0.00 0.07 -0.40 -0.04 2.09 1.72 2cr9A13 GLU 10 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2cr9A13 GLU 10 HG2 0.01 0.02 0.08 -0.04 2.34 2.40 2cr9A13 GLU 10 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2cr9A13 LYS 11 H 0.01 0.23 0.19 -0.55 8.42 8.29 2cr9A13 LYS 11 HA 0.01 0.17 0.75 -0.75 4.32 4.50 2cr9A13 LYS 11 HB2 0.01 -0.07 -0.10 -0.04 1.87 1.66 2cr9A13 LYS 11 HB3 0.01 0.12 -0.02 -0.04 1.79 1.86 2cr9A13 LYS 11 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2cr9A13 LYS 11 HG3 0.01 0.25 -0.00 -0.04 1.46 1.68 2cr9A13 LYS 11 HD2 0.01 -0.05 -0.15 -0.04 1.69 1.46 2cr9A13 LYS 11 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2cr9A13 LYS 11 HE2 0.01 0.08 -0.16 -0.04 2.99 2.87 2cr9A13 LYS 11 HE3 0.01 -0.02 -0.15 -0.04 2.99 2.78 2cr9A13 ARG 12 H 0.01 0.13 0.15 -0.55 8.46 8.20 2cr9A13 ARG 12 HA 0.01 0.13 0.65 -0.75 4.34 4.37 2cr9A13 ARG 12 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 2cr9A13 ARG 12 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 2cr9A13 ARG 12 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 2cr9A13 ARG 12 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 2cr9A13 ARG 12 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.12 2cr9A13 ARG 12 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2cr9A13 MET 13 H 0.01 0.27 0.22 -0.55 8.47 8.43 2cr9A13 MET 13 HA 0.01 0.06 0.43 -0.75 4.52 4.27 2cr9A13 MET 13 HB2 0.02 -0.02 0.01 -0.04 2.15 2.11 2cr9A13 MET 13 HB3 0.01 0.20 -0.06 -0.04 2.03 2.15 2cr9A13 MET 13 HG2 0.01 0.05 -0.22 -0.04 2.63 2.43 2cr9A13 MET 13 HG3 0.02 -0.02 -0.14 -0.04 2.56 2.37 2cr9A13 MET 13 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2cr9A13 LYS 14 H 0.02 0.33 0.19 -0.55 8.42 8.40 2cr9A13 LYS 14 HA 0.02 0.12 0.56 -0.75 4.32 4.26 2cr9A13 LYS 14 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2cr9A13 LYS 14 HB3 0.01 0.12 -0.17 -0.04 1.79 1.72 2cr9A13 LYS 14 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 2cr9A13 LYS 14 HG3 0.01 0.00 -0.16 -0.04 1.46 1.27 2cr9A13 LYS 14 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2cr9A13 LYS 14 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2cr9A13 LYS 14 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2cr9A13 LYS 14 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 2cr9A13 LEU 15 H 0.02 0.21 -0.02 -0.55 8.37 8.03 2cr9A13 LEU 15 HA 0.02 -0.01 0.44 -0.75 4.35 4.04 2cr9A13 LEU 15 HB2 0.02 -0.06 -0.39 -0.04 1.64 1.17 2cr9A13 LEU 15 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 2cr9A13 LEU 15 HG 0.02 0.15 0.33 -0.04 1.64 2.10 2cr9A13 LEU 15 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2cr9A13 LEU 15 HD23 0.02 -0.03 0.02 -0.04 0.89 0.85 2cr9A13 THR 16 H 0.01 0.11 0.12 -0.55 8.28 7.97 2cr9A13 THR 16 HA 0.02 0.16 0.59 -0.75 4.39 4.41 2cr9A13 THR 16 HB 0.02 0.09 -0.01 -0.04 4.32 4.37 2cr9A13 THR 16 HG23 0.01 -0.01 0.01 -0.04 1.22 1.20 2cr9A13 LEU 17 H 0.00 -0.04 -0.01 -0.55 8.37 7.78 2cr9A13 LEU 17 HA -0.01 0.00 0.30 -0.75 4.35 3.89 2cr9A13 LEU 17 HB2 0.00 0.23 -0.15 -0.04 1.64 1.69 2cr9A13 LEU 17 HB3 -0.02 0.07 0.05 -0.04 1.64 1.69 2cr9A13 LEU 17 HG 0.02 -0.10 -0.32 -0.04 1.64 1.19 2cr9A13 LEU 17 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 2cr9A13 LEU 17 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2cr9A13 LYS 18 H -0.02 0.06 -0.02 -0.55 8.42 7.88 2cr9A13 LYS 18 HA -0.04 0.21 0.69 -0.75 4.32 4.43 2cr9A13 LYS 18 HB2 -0.00 -0.09 0.10 -0.04 1.87 1.83 2cr9A13 LYS 18 HB3 -0.01 0.02 0.19 -0.04 1.79 1.95 2cr9A13 LYS 18 HG2 0.02 -0.00 -0.00 -0.04 1.46 1.43 2cr9A13 LYS 18 HG3 0.04 0.08 -0.01 -0.04 1.46 1.53 2cr9A13 LYS 18 HD2 0.03 0.10 -0.16 -0.04 1.69 1.62 2cr9A13 LYS 18 HD3 0.01 -0.12 -0.09 -0.04 1.68 1.44 2cr9A13 LYS 18 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2cr9A13 LYS 18 HE3 0.02 0.07 -0.02 -0.04 2.99 3.01 2cr9A13 GLY 19 H -0.27 0.36 -0.20 -0.55 8.43 7.77 2cr9A13 GLY 19 HA2 -0.20 -0.03 0.30 -0.51 4.01 3.57 2cr9A13 GLY 19 HA3 -0.09 0.19 0.76 -0.51 4.01 4.36 2cr9A13 GLY 20 H -0.14 0.15 -0.02 -0.55 8.43 7.88 2cr9A13 GLY 20 HA2 -0.04 0.15 0.59 -0.51 4.01 4.19 2cr9A13 GLY 20 HA3 -0.07 0.02 0.32 -0.51 4.01 3.77 2cr9A13 ALA 21 H -0.00 0.12 0.10 -0.55 8.40 8.08 2cr9A13 ALA 21 HA 0.00 0.15 0.57 -0.75 4.34 4.31 2cr9A13 ALA 21 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2cr9A13 ALA 22 H -0.01 0.14 0.17 -0.55 8.40 8.15 2cr9A13 ALA 22 HA -0.03 0.14 0.71 -0.75 4.34 4.40 2cr9A13 ALA 22 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2cr9A13 VAL 23 H -0.06 0.22 0.20 -0.55 8.24 8.05 2cr9A13 VAL 23 HA -0.13 0.12 0.67 -0.75 4.13 4.03 2cr9A13 VAL 23 HB -0.09 0.17 0.08 -0.04 2.12 2.24 2cr9A13 VAL 23 HG13 -0.20 -0.03 -0.29 -0.04 0.97 0.40 2cr9A13 VAL 23 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.68 2cr9A13 ASP 24 H -0.34 0.08 0.09 -0.55 8.40 7.69 2cr9A13 ASP 24 HA -0.18 0.29 0.62 -0.75 4.63 4.62 2cr9A13 ASP 24 HB2 -0.63 0.05 0.09 -0.04 2.71 2.18 2cr9A13 ASP 24 HB3 -0.41 -0.24 -0.04 -0.04 2.70 1.97 2cr9A13 PRO 25 HA -0.22 0.02 0.49 -0.51 4.44 4.22 2cr9A13 PRO 25 HB2 -0.11 0.08 -0.00 -0.04 2.28 2.21 2cr9A13 PRO 25 HB3 -0.14 0.08 0.07 -0.04 2.02 1.99 2cr9A13 PRO 25 HG2 -0.07 0.07 0.04 -0.04 2.03 2.03 2cr9A13 PRO 25 HG3 -0.08 0.11 0.07 -0.04 2.03 2.08 2cr9A13 PRO 25 HD2 -0.10 0.08 0.21 -0.04 3.68 3.82 2cr9A13 PRO 25 HD3 -0.11 0.27 0.24 -0.04 3.65 4.01 2cr9A13 ASP 26 H -0.11 0.12 -0.22 -0.55 8.40 7.64 2cr9A13 ASP 26 HA -0.04 0.17 0.36 -0.75 4.63 4.36 2cr9A13 ASP 26 HB2 0.04 -0.06 0.01 -0.04 2.71 2.66 2cr9A13 ASP 26 HB3 0.16 0.04 -0.15 -0.04 2.70 2.71 2cr9A13 SER 27 H -0.19 0.11 -0.53 -0.55 8.46 7.30 2cr9A13 SER 27 HA -0.02 0.17 0.43 -0.75 4.49 4.31 2cr9A13 SER 27 HB2 -0.25 -0.19 -0.11 -0.04 3.95 3.36 2cr9A13 SER 27 HB3 -0.12 0.04 0.01 -0.04 3.93 3.82 2cr9A13 GLY 28 H -0.21 0.15 -0.38 -0.55 8.43 7.45 2cr9A13 GLY 28 HA2 -0.20 0.13 0.31 -0.51 4.01 3.74 2cr9A13 GLY 28 HA3 -0.18 0.22 0.50 -0.51 4.01 4.04 2cr9A13 LEU 29 H -0.32 0.12 -0.77 -0.55 8.37 6.86 2cr9A13 LEU 29 HA -0.21 0.20 0.69 -0.75 4.35 4.28 2cr9A13 LEU 29 HB2 -0.32 0.02 -0.09 -0.04 1.64 1.21 2cr9A13 LEU 29 HB3 -0.35 -0.09 0.10 -0.04 1.64 1.26 2cr9A13 LEU 29 HG -1.86 0.03 -0.12 -0.04 1.64 -0.35 2cr9A13 LEU 29 HD13 -0.67 0.05 -0.29 -0.04 0.93 -0.02 2cr9A13 LEU 29 HD23 -0.79 0.08 -0.11 -0.04 0.89 0.03 2cr9A13 GLU 30 H -0.32 0.07 -0.61 -0.55 8.60 7.20 2cr9A13 GLU 30 HA -0.16 0.04 0.22 -0.75 4.29 3.63 2cr9A13 GLU 30 HB2 -0.20 0.10 -0.19 -0.04 2.09 1.77 2cr9A13 GLU 30 HB3 -0.23 0.06 -0.65 -0.04 1.99 1.13 2cr9A13 GLU 30 HG2 -0.43 -0.07 -0.02 -0.04 2.34 1.77 2cr9A13 GLU 30 HG3 -0.86 -0.04 -0.12 -0.04 2.34 1.28 2cr9A13 HIS 31 H -0.22 0.08 -0.36 -0.55 8.41 7.37 2cr9A13 HIS 31 HA -0.05 0.27 0.84 -0.75 4.63 4.94 2cr9A13 HIS 31 HB2 -0.05 0.02 0.11 -0.04 3.26 3.31 2cr9A13 HIS 31 HB3 -0.05 0.02 -0.06 -0.04 3.20 3.07 2cr9A13 HIS 31 HD2 -0.05 0.01 -0.03 -0.04 6.97 6.85 2cr9A13 HIS 31 HE1 -0.10 0.10 0.07 -0.04 7.75 7.77 2cr9A13 SER 32 H 0.03 -0.05 -0.45 -0.55 8.46 7.45 2cr9A13 SER 32 HA -0.00 0.23 1.00 -0.75 4.49 4.97 2cr9A13 SER 32 HB2 -0.14 -0.11 0.12 -0.04 3.95 3.78 2cr9A13 SER 32 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 2cr9A13 ALA 33 H -0.12 0.16 0.26 -0.55 8.40 8.16 2cr9A13 ALA 33 HA -0.15 0.13 0.91 -0.75 4.34 4.48 2cr9A13 ALA 33 HB3 -0.04 -0.03 -0.17 -0.04 1.41 1.13 2cr9A13 HIS 34 H -0.26 0.42 0.26 -0.55 8.41 8.29 2cr9A13 HIS 34 HA -0.06 0.11 0.65 -0.75 4.63 4.58 2cr9A13 HIS 34 HB2 -0.03 -0.01 0.11 -0.04 3.26 3.29 2cr9A13 HIS 34 HB3 -0.04 0.11 -0.20 -0.04 3.20 3.02 2cr9A13 HIS 34 HD2 -0.06 0.10 -0.57 -0.04 6.97 6.40 2cr9A13 HIS 34 HE1 -0.03 0.01 0.00 -0.04 7.75 7.69 2cr9A13 VAL 35 H 0.07 0.24 0.04 -0.55 8.24 8.05 2cr9A13 VAL 35 HA 0.01 -0.01 0.30 -0.75 4.13 3.67 2cr9A13 VAL 35 HB 0.02 -0.14 0.10 -0.04 2.12 2.06 2cr9A13 VAL 35 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 2cr9A13 VAL 35 HG23 -0.00 -0.06 -0.35 -0.04 0.95 0.49 2cr9A13 LEU 36 H -0.11 0.64 0.46 -0.55 8.37 8.81 2cr9A13 LEU 36 HA -0.06 0.10 0.53 -0.75 4.35 4.16 2cr9A13 LEU 36 HB2 -0.27 0.01 0.05 -0.04 1.64 1.39 2cr9A13 LEU 36 HB3 -0.76 -0.06 0.24 -0.04 1.64 1.01 2cr9A13 LEU 36 HG -1.92 -0.03 -0.24 -0.04 1.64 -0.58 2cr9A13 LEU 36 HD13 -0.16 0.06 0.06 -0.04 0.93 0.85 2cr9A13 LEU 36 HD23 -1.08 -0.02 -0.06 -0.04 0.89 -0.31 2cr9A13 GLU 37 H -0.12 0.24 0.21 -0.55 8.60 8.39 2cr9A13 GLU 37 HA 0.29 0.18 0.93 -0.75 4.29 4.94 2cr9A13 GLU 37 HB2 0.02 0.03 0.03 -0.04 2.09 2.12 2cr9A13 GLU 37 HB3 0.07 -0.06 -0.03 -0.04 1.99 1.93 2cr9A13 GLU 37 HG2 0.09 0.10 -0.02 -0.04 2.34 2.48 2cr9A13 GLU 37 HG3 0.10 0.07 0.03 -0.04 2.34 2.49 2cr9A13 LYS 38 H 0.39 0.46 0.13 -0.55 8.42 8.85 2cr9A13 LYS 38 HA 0.16 0.15 0.70 -0.75 4.32 4.57 2cr9A13 LYS 38 HB2 0.33 0.04 -0.27 -0.04 1.87 1.93 2cr9A13 LYS 38 HB3 0.48 0.02 -0.12 -0.04 1.79 2.12 2cr9A13 LYS 38 HG2 0.16 0.03 -0.07 -0.04 1.46 1.54 2cr9A13 LYS 38 HG3 0.12 -0.05 0.14 -0.04 1.46 1.63 2cr9A13 LYS 38 HD2 0.08 0.02 -0.01 -0.04 1.69 1.74 2cr9A13 LYS 38 HD3 0.23 -0.02 -0.07 -0.04 1.68 1.77 2cr9A13 LYS 38 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.93 2cr9A13 LYS 38 HE3 0.08 0.02 -0.05 -0.04 2.99 3.01 2cr9A13 GLY 39 H 0.12 0.17 0.10 -0.55 8.43 8.27 2cr9A13 GLY 39 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 2cr9A13 GLY 39 HA3 0.13 0.08 0.31 -0.51 4.01 4.02 2cr9A13 GLY 40 H 0.09 0.02 -0.32 -0.55 8.43 7.67 2cr9A13 GLY 40 HA2 0.07 -0.01 0.20 -0.51 4.01 3.76 2cr9A13 GLY 40 HA3 0.07 0.03 0.32 -0.51 4.01 3.91 2cr9A13 LYS 41 H 0.16 0.19 -0.24 -0.55 8.42 7.97 2cr9A13 LYS 41 HA 0.11 0.17 0.84 -0.75 4.32 4.69 2cr9A13 LYS 41 HB2 0.20 0.19 -0.05 -0.04 1.87 2.17 2cr9A13 LYS 41 HB3 0.21 -0.05 0.02 -0.04 1.79 1.93 2cr9A13 LYS 41 HG2 0.10 0.22 -0.14 -0.04 1.46 1.60 2cr9A13 LYS 41 HG3 0.14 -0.03 -0.05 -0.04 1.46 1.48 2cr9A13 LYS 41 HD2 0.08 -0.10 0.17 -0.04 1.69 1.79 2cr9A13 LYS 41 HD3 0.03 -0.01 0.10 -0.04 1.68 1.77 2cr9A13 LYS 41 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2cr9A13 LYS 41 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 2cr9A13 VAL 42 H 0.17 0.26 0.20 -0.55 8.24 8.32 2cr9A13 VAL 42 HA 0.26 0.28 1.09 -0.75 4.13 5.01 2cr9A13 VAL 42 HB 0.13 0.05 0.13 -0.04 2.12 2.39 2cr9A13 VAL 42 HG13 0.13 -0.02 -0.09 -0.04 0.97 0.95 2cr9A13 VAL 42 HG23 0.08 0.01 -0.16 -0.04 0.95 0.84 2cr9A13 PHE 43 H 0.43 0.63 0.14 -0.55 8.34 8.98 2cr9A13 PHE 43 HA 0.24 0.16 0.55 -0.75 4.62 4.82 2cr9A13 PHE 43 HB2 -0.35 0.05 0.28 -0.04 3.15 3.08 2cr9A13 PHE 43 HB3 -1.49 -0.10 0.24 -0.04 3.06 1.67 2cr9A13 PHE 43 HD2 -0.50 0.04 -0.19 -0.04 7.28 6.59 2cr9A13 PHE 43 HE2 -0.11 -0.05 -0.19 -0.04 7.38 6.99 2cr9A13 PHE 43 HZ -0.11 -0.01 -0.15 -0.04 7.32 7.01 2cr9A13 SER 44 H 0.39 0.54 -0.34 -0.55 8.46 8.51 2cr9A13 SER 44 HA 0.34 0.36 1.03 -0.75 4.49 5.46 2cr9A13 SER 44 HB2 0.15 -0.13 -0.10 -0.04 3.95 3.83 2cr9A13 SER 44 HB3 0.14 0.02 0.13 -0.04 3.93 4.17 2cr9A13 ALA 45 H 0.42 0.28 0.16 -0.55 8.40 8.71 2cr9A13 ALA 45 HA 0.13 0.22 1.03 -0.75 4.34 4.97 2cr9A13 ALA 45 HB3 0.15 0.00 0.01 -0.04 1.41 1.53 2cr9A13 THR 46 H 0.14 0.23 0.17 -0.55 8.28 8.27 2cr9A13 THR 46 HA 0.15 0.16 1.13 -0.75 4.39 5.08 2cr9A13 THR 46 HB 0.10 -0.05 0.21 -0.04 4.32 4.53 2cr9A13 THR 46 HG23 0.11 0.01 -0.08 -0.04 1.22 1.23 2cr9A13 LEU 47 H 0.17 1.02 0.39 -0.55 8.37 9.40 2cr9A13 LEU 47 HA 0.09 0.34 0.80 -0.75 4.35 4.83 2cr9A13 LEU 47 HB2 0.32 0.22 0.17 -0.04 1.64 2.31 2cr9A13 LEU 47 HB3 0.16 -0.12 0.02 -0.04 1.64 1.66 2cr9A13 LEU 47 HG 0.12 -0.07 -0.27 -0.04 1.64 1.38 2cr9A13 LEU 47 HD13 0.05 -0.01 -0.48 -0.04 0.93 0.45 2cr9A13 LEU 47 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 2cr9A13 GLY 48 H -0.22 0.40 0.36 -0.55 8.43 8.42 2cr9A13 GLY 48 HA2 0.12 0.13 0.82 -0.51 4.01 4.57 2cr9A13 GLY 48 HA3 -0.07 0.03 0.35 -0.51 4.01 3.81 2cr9A13 LEU 49 H 0.07 0.76 0.24 -0.55 8.37 8.89 2cr9A13 LEU 49 HA -0.14 0.17 0.85 -0.75 4.35 4.47 2cr9A13 LEU 49 HB2 -0.65 -0.00 -0.22 -0.04 1.64 0.73 2cr9A13 LEU 49 HB3 -0.49 -0.09 -0.02 -0.04 1.64 1.00 2cr9A13 LEU 49 HG -0.15 -0.12 -0.05 -0.04 1.64 1.27 2cr9A13 LEU 49 HD13 -0.22 -0.09 -0.26 -0.04 0.93 0.32 2cr9A13 LEU 49 HD23 -0.50 -0.06 -0.06 -0.04 0.89 0.23 2cr9A13 VAL 50 H 0.08 0.30 0.14 -0.55 8.24 8.21 2cr9A13 VAL 50 HA 0.03 0.38 1.00 -0.75 4.13 4.79 2cr9A13 VAL 50 HB 0.07 -0.03 0.02 -0.04 2.12 2.14 2cr9A13 VAL 50 HG13 0.13 0.02 -0.14 -0.04 0.97 0.95 2cr9A13 VAL 50 HG23 0.05 0.01 -0.29 -0.04 0.95 0.67 2cr9A13 ASP 51 H 0.01 0.46 0.18 -0.55 8.40 8.50 2cr9A13 ASP 51 HA 0.00 0.21 0.80 -0.75 4.63 4.90 2cr9A13 ASP 51 HB2 -0.01 0.13 0.16 -0.04 2.71 2.96 2cr9A13 ASP 51 HB3 0.00 -0.36 0.02 -0.04 2.70 2.32 2cr9A13 ILE 52 H 0.01 0.18 0.22 -0.55 8.25 8.11 2cr9A13 ILE 52 HA 0.01 0.21 0.60 -0.75 4.18 4.25 2cr9A13 ILE 52 HB 0.01 0.07 0.07 -0.04 1.89 2.00 2cr9A13 ILE 52 HG12 0.00 0.00 -0.07 -0.04 1.49 1.38 2cr9A13 ILE 52 HG13 0.01 0.03 0.07 -0.04 1.21 1.28 2cr9A13 ILE 52 HG23 0.00 -0.04 0.11 -0.04 0.93 0.96 2cr9A13 ILE 52 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 2cr9A13 VAL 53 H 0.00 -0.02 0.07 -0.55 8.24 7.74 2cr9A13 VAL 53 HA 0.00 0.23 0.61 -0.75 4.13 4.21 2cr9A13 VAL 53 HB -0.00 0.08 0.03 -0.04 2.12 2.19 2cr9A13 VAL 53 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2cr9A13 VAL 53 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.97 2cr9A13 LYS 54 H 0.00 -0.03 -0.03 -0.55 8.42 7.81 2cr9A13 LYS 54 HA 0.00 0.18 0.42 -0.75 4.32 4.17 2cr9A13 LYS 54 HB2 -0.00 -0.10 0.07 -0.04 1.87 1.79 2cr9A13 LYS 54 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2cr9A13 LYS 54 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.45 2cr9A13 LYS 54 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 2cr9A13 LYS 54 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2cr9A13 LYS 54 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 2cr9A13 LYS 54 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 2cr9A13 LYS 54 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 2cr9A13 GLY 55 H 0.01 -0.10 -0.93 -0.55 8.43 6.86 2cr9A13 GLY 55 HA2 0.02 0.23 0.25 -0.51 4.01 3.99 2cr9A13 GLY 55 HA3 0.02 0.07 0.24 -0.51 4.01 3.82 2cr9A13 THR 56 H 0.02 -0.06 -0.24 -0.55 8.28 7.45 2cr9A13 THR 56 HA 0.04 0.17 0.95 -0.75 4.39 4.80 2cr9A13 THR 56 HB 0.02 0.16 -0.15 -0.04 4.32 4.32 2cr9A13 THR 56 HG23 0.01 -0.05 0.02 -0.04 1.22 1.16 2cr9A13 ASN 57 H 0.06 0.14 0.16 -0.55 8.53 8.35 2cr9A13 ASN 57 HA 0.07 0.20 1.08 -0.75 4.76 5.35 2cr9A13 ASN 57 HB2 0.08 -0.24 0.27 -0.04 2.88 2.95 2cr9A13 ASN 57 HB3 0.09 0.13 0.03 -0.04 2.79 3.00 2cr9A13 ASN 57 HD21 0.06 0.02 -0.03 -0.04 7.03 7.04 2cr9A13 ASN 57 HD22 0.05 0.03 -0.06 -0.04 7.74 7.73 2cr9A13 SER 58 H 0.10 1.22 0.53 -0.55 8.46 9.76 2cr9A13 SER 58 HA 0.22 0.29 0.96 -0.75 4.49 5.20 2cr9A13 SER 58 HB2 0.15 0.04 0.04 -0.04 3.95 4.14 2cr9A13 SER 58 HB3 0.31 -0.04 -0.02 -0.04 3.93 4.14 2cr9A13 TYR 59 H 0.05 0.38 0.22 -0.55 8.29 8.39 2cr9A13 TYR 59 HA 0.16 0.05 0.76 -0.75 4.56 4.77 2cr9A13 TYR 59 HB2 0.08 0.05 0.03 -0.04 3.06 3.18 2cr9A13 TYR 59 HB3 0.09 -0.01 -0.31 -0.04 2.98 2.71 2cr9A13 TYR 59 HD2 0.07 -0.01 -0.25 -0.04 7.15 6.92 2cr9A13 TYR 59 HE2 0.03 0.08 -0.12 -0.04 6.85 6.80 2cr9A13 TYR 60 H 0.21 0.28 -0.08 -0.55 8.29 8.15 2cr9A13 TYR 60 HA -0.11 0.47 1.15 -0.75 4.56 5.32 2cr9A13 TYR 60 HB2 -0.59 -0.04 -0.04 -0.04 3.06 2.35 2cr9A13 TYR 60 HB3 -0.31 -0.13 0.13 -0.04 2.98 2.63 2cr9A13 TYR 60 HD2 -0.08 -0.03 -0.05 -0.04 7.15 6.96 2cr9A13 TYR 60 HE2 0.04 -0.05 -0.17 -0.04 6.85 6.63 2cr9A13 LYS 61 H -0.17 0.34 0.24 -0.55 8.42 8.28 2cr9A13 LYS 61 HA 0.05 0.15 1.03 -0.75 4.32 4.79 2cr9A13 LYS 61 HB2 0.17 0.00 0.09 -0.04 1.87 2.09 2cr9A13 LYS 61 HB3 0.20 -0.04 -0.02 -0.04 1.79 1.89 2cr9A13 LYS 61 HG2 0.16 0.00 0.00 -0.04 1.46 1.58 2cr9A13 LYS 61 HG3 0.17 -0.01 -0.03 -0.04 1.46 1.55 2cr9A13 LYS 61 HD2 0.17 0.00 -0.05 -0.04 1.69 1.77 2cr9A13 LYS 61 HD3 0.14 0.07 -0.04 -0.04 1.68 1.81 2cr9A13 LYS 61 HE2 0.09 -0.00 -0.04 -0.04 2.99 2.99 2cr9A13 LYS 61 HE3 0.09 -0.04 -0.05 -0.04 2.99 2.94 2cr9A13 LEU 62 H 0.14 0.67 0.45 -0.55 8.37 9.07 2cr9A13 LEU 62 HA 0.11 0.27 1.12 -0.75 4.35 5.09 2cr9A13 LEU 62 HB2 0.20 0.11 0.09 -0.04 1.64 2.00 2cr9A13 LEU 62 HB3 0.34 -0.11 0.04 -0.04 1.64 1.87 2cr9A13 LEU 62 HG 0.11 0.01 -0.14 -0.04 1.64 1.59 2cr9A13 LEU 62 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2cr9A13 LEU 62 HD23 0.22 -0.02 0.13 -0.04 0.89 1.18 2cr9A13 GLN 63 H 0.44 0.45 0.29 -0.55 8.47 9.11 2cr9A13 GLN 63 HA 0.19 0.42 0.86 -0.75 4.36 5.08 2cr9A13 GLN 63 HB2 0.19 -0.08 0.04 -0.04 2.15 2.26 2cr9A13 GLN 63 HB3 0.03 -0.06 0.03 -0.04 2.02 1.97 2cr9A13 GLN 63 HG2 0.16 0.14 0.24 -0.04 2.40 2.90 2cr9A13 GLN 63 HG3 0.24 -0.10 -0.73 -0.04 2.39 1.76 2cr9A13 GLN 63 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2cr9A13 GLN 63 HE22 -0.07 0.16 0.05 -0.04 7.69 7.79 2cr9A13 LEU 64 H -0.29 0.45 0.28 -0.55 8.37 8.25 2cr9A13 LEU 64 HA 0.01 0.28 1.20 -0.75 4.35 5.09 2cr9A13 LEU 64 HB2 -0.93 -0.00 0.06 -0.04 1.64 0.73 2cr9A13 LEU 64 HB3 -0.56 -0.08 0.25 -0.04 1.64 1.21 2cr9A13 LEU 64 HG 0.03 0.09 0.04 -0.04 1.64 1.76 2cr9A13 LEU 64 HD13 -0.04 0.03 -0.30 -0.04 0.93 0.57 2cr9A13 LEU 64 HD23 0.00 0.02 -0.19 -0.04 0.89 0.68 2cr9A13 LEU 65 H 0.13 0.27 0.18 -0.55 8.37 8.40 2cr9A13 LEU 65 HA 0.01 0.20 0.46 -0.75 4.35 4.26 2cr9A13 LEU 65 HB2 0.26 -0.05 0.03 -0.04 1.64 1.83 2cr9A13 LEU 65 HB3 0.02 0.01 -0.13 -0.04 1.64 1.50 2cr9A13 LEU 65 HG 0.09 0.06 -0.04 -0.04 1.64 1.70 2cr9A13 LEU 65 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.64 2cr9A13 LEU 65 HD23 -0.08 0.01 -0.26 -0.04 0.89 0.52 2cr9A13 GLU 66 H -0.09 0.90 0.36 -0.55 8.60 9.22 2cr9A13 GLU 66 HA -0.61 0.10 1.03 -0.75 4.29 4.06 2cr9A13 GLU 66 HB2 -0.56 0.00 0.02 -0.04 2.09 1.51 2cr9A13 GLU 66 HB3 -0.06 -0.05 -0.05 -0.04 1.99 1.78 2cr9A13 GLU 66 HG2 -0.02 0.15 -0.02 -0.04 2.34 2.41 2cr9A13 GLU 66 HG3 -0.39 0.02 -0.32 -0.04 2.34 1.62 2cr9A13 ASP 67 H -0.62 0.18 0.04 -0.55 8.40 7.46 2cr9A13 ASP 67 HA -0.12 -0.00 0.50 -0.75 4.63 4.26 2cr9A13 ASP 67 HB2 -0.15 0.26 0.14 -0.04 2.71 2.92 2cr9A13 ASP 67 HB3 -0.19 0.25 -0.29 -0.04 2.70 2.43 2cr9A13 ASP 68 H -0.22 0.15 0.28 -0.55 8.40 8.06 2cr9A13 ASP 68 HA -0.13 0.14 0.52 -0.75 4.63 4.41 2cr9A13 ASP 68 HB2 0.01 0.00 0.01 -0.04 2.71 2.69 2cr9A13 ASP 68 HB3 -0.08 0.02 0.09 -0.04 2.70 2.69 2cr9A13 LYS 69 H -0.06 -0.02 0.06 -0.55 8.42 7.84 2cr9A13 LYS 69 HA -0.02 0.13 0.58 -0.75 4.32 4.25 2cr9A13 LYS 69 HB2 -0.02 -0.11 0.19 -0.04 1.87 1.89 2cr9A13 LYS 69 HB3 -0.01 0.02 0.05 -0.04 1.79 1.80 2cr9A13 LYS 69 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2cr9A13 LYS 69 HG3 -0.02 0.03 0.08 -0.04 1.46 1.50 2cr9A13 LYS 69 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2cr9A13 LYS 69 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 2cr9A13 LYS 69 HE2 -0.02 0.04 0.04 -0.04 2.99 3.01 2cr9A13 LYS 69 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 2cr9A13 GLU 70 H -0.02 -0.04 0.00 -0.55 8.60 8.00 2cr9A13 GLU 70 HA -0.03 0.18 0.48 -0.75 4.29 4.16 2cr9A13 GLU 70 HB2 -0.00 -0.02 -0.00 -0.04 2.09 2.02 2cr9A13 GLU 70 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.99 2cr9A13 GLU 70 HG2 -0.00 -0.08 0.00 -0.04 2.34 2.22 2cr9A13 GLU 70 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2cr9A13 ASN 71 H -0.05 0.15 0.01 -0.55 8.53 8.10 2cr9A13 ASN 71 HA -0.12 0.30 0.96 -0.75 4.76 5.15 2cr9A13 ASN 71 HB2 -0.02 0.04 0.00 -0.04 2.88 2.86 2cr9A13 ASN 71 HB3 -0.02 0.01 0.27 -0.04 2.79 3.00 2cr9A13 ASN 71 HD21 0.01 0.03 0.09 -0.04 7.03 7.11 2cr9A13 ASN 71 HD22 0.04 -0.12 0.06 -0.04 7.74 7.69 2cr9A13 ARG 72 H -0.32 0.21 -0.09 -0.55 8.46 7.71 2cr9A13 ARG 72 HA -0.26 0.27 0.74 -0.75 4.34 4.33 2cr9A13 ARG 72 HB2 -0.23 -0.11 -0.21 -0.04 1.90 1.30 2cr9A13 ARG 72 HB3 -1.01 -0.04 -0.05 -0.04 1.80 0.65 2cr9A13 ARG 72 HG2 -0.56 0.17 0.10 -0.04 1.67 1.33 2cr9A13 ARG 72 HG3 -0.23 0.09 0.09 -0.04 1.67 1.58 2cr9A13 ARG 72 HD2 -0.05 -0.06 -0.05 -0.04 3.22 3.02 2cr9A13 ARG 72 HD3 -0.40 -0.04 -0.07 -0.04 3.22 2.67 2cr9A13 TYR 73 H -0.13 0.28 0.06 -0.55 8.29 7.95 2cr9A13 TYR 73 HA -0.17 0.26 1.02 -0.75 4.56 4.92 2cr9A13 TYR 73 HB2 -0.20 -0.05 -0.02 -0.04 3.06 2.75 2cr9A13 TYR 73 HB3 -0.12 0.11 0.05 -0.04 2.98 2.98 2cr9A13 TYR 73 HD2 -0.19 0.07 -0.19 -0.04 7.15 6.80 2cr9A13 TYR 73 HE2 -0.15 0.04 -0.04 -0.04 6.85 6.65 2cr9A13 TRP 74 H 0.34 0.49 0.34 -0.55 7.97 8.59 2cr9A13 TRP 74 HA 0.09 0.36 1.17 -0.75 4.62 5.48 2cr9A13 TRP 74 HB2 0.03 -0.10 0.05 -0.04 3.23 3.17 2cr9A13 TRP 74 HB3 0.08 -0.01 0.00 -0.04 3.23 3.26 2cr9A13 TRP 74 HD1 0.05 -0.02 -0.43 -0.04 7.22 6.78 2cr9A13 TRP 74 HE1 0.02 0.01 -0.12 -0.04 10.20 10.07 2cr9A13 TRP 74 HE3 -0.08 -0.05 -0.15 -0.04 7.59 7.27 2cr9A13 TRP 74 HZ2 -0.02 0.02 -0.10 -0.04 7.44 7.30 2cr9A13 TRP 74 HZ3 -0.15 -0.04 -0.10 -0.04 7.13 6.80 2cr9A13 TRP 74 HH2 -0.07 -0.04 -0.10 -0.04 7.19 6.95 2cr9A13 ILE 75 H 0.32 0.53 0.30 -0.55 8.25 8.85 2cr9A13 ILE 75 HA 0.27 0.20 1.12 -0.75 4.18 5.01 2cr9A13 ILE 75 HB 0.33 -0.02 0.16 -0.04 1.89 2.31 2cr9A13 ILE 75 HG12 0.21 -0.05 -0.34 -0.04 1.49 1.27 2cr9A13 ILE 75 HG13 0.38 0.01 -0.03 -0.04 1.21 1.54 2cr9A13 ILE 75 HG23 0.22 0.01 -0.14 -0.04 0.93 0.98 2cr9A13 ILE 75 HD13 0.29 0.06 0.03 -0.04 0.88 1.22 2cr9A13 PHE 76 H 0.34 0.49 0.30 -0.55 8.34 8.93 2cr9A13 PHE 76 HA 0.08 0.36 0.96 -0.75 4.62 5.26 2cr9A13 PHE 76 HB2 0.06 -0.10 0.09 -0.04 3.15 3.15 2cr9A13 PHE 76 HB3 0.07 0.10 0.28 -0.04 3.06 3.46 2cr9A13 PHE 76 HD2 -0.01 0.00 -0.15 -0.04 7.28 7.09 2cr9A13 PHE 76 HE2 -0.05 0.00 -0.16 -0.04 7.38 7.14 2cr9A13 PHE 76 HZ -0.06 0.02 -0.09 -0.04 7.32 7.15 2cr9A13 ARG 77 H -0.36 0.51 0.37 -0.55 8.46 8.42 2cr9A13 ARG 77 HA -0.22 0.35 1.14 -0.75 4.34 4.87 2cr9A13 ARG 77 HB2 0.32 -0.06 0.11 -0.04 1.90 2.24 2cr9A13 ARG 77 HB3 0.30 0.06 0.01 -0.04 1.80 2.13 2cr9A13 ARG 77 HG2 0.15 0.02 -0.17 -0.04 1.67 1.62 2cr9A13 ARG 77 HG3 0.12 -0.12 -0.80 -0.04 1.67 0.83 2cr9A13 ARG 77 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.03 2cr9A13 ARG 77 HD3 0.18 0.02 -0.10 -0.04 3.22 3.28 2cr9A13 SER 78 H -0.38 0.48 0.32 -0.55 8.46 8.33 2cr9A13 SER 78 HA -0.71 0.18 1.22 -0.75 4.49 4.44 2cr9A13 SER 78 HB2 -0.20 0.04 0.12 -0.04 3.95 3.87 2cr9A13 SER 78 HB3 -0.19 -0.08 0.08 -0.04 3.93 3.71 2cr9A13 TRP 79 H -0.68 0.81 0.55 -0.55 7.97 8.10 2cr9A13 TRP 79 HA -0.49 0.43 0.82 -0.75 4.62 4.63 2cr9A13 TRP 79 HB2 -0.12 -0.09 0.09 -0.04 3.23 3.06 2cr9A13 TRP 79 HB3 -0.03 0.07 -0.15 -0.04 3.23 3.08 2cr9A13 TRP 79 HD1 -0.07 -0.05 -0.32 -0.04 7.22 6.75 2cr9A13 TRP 79 HE1 -0.03 -0.03 -0.11 -0.04 10.20 9.98 2cr9A13 TRP 79 HE3 -0.00 0.00 -0.46 -0.04 7.59 7.08 2cr9A13 TRP 79 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.26 2cr9A13 TRP 79 HZ3 -0.03 -0.04 -0.12 -0.04 7.13 6.89 2cr9A13 TRP 79 HH2 -0.02 -0.04 -0.13 -0.04 7.19 6.96 2cr9A13 GLY 80 H -0.05 0.09 0.21 -0.55 8.43 8.12 2cr9A13 GLY 80 HA2 0.15 -0.12 0.24 -0.51 4.01 3.77 2cr9A13 GLY 80 HA3 0.04 0.24 0.76 -0.51 4.01 4.54 2cr9A13 ARG 81 H 0.15 0.04 0.09 -0.55 8.46 8.19 2cr9A13 ARG 81 HA 0.18 0.16 0.53 -0.75 4.34 4.46 2cr9A13 ARG 81 HB2 0.11 -0.08 0.11 -0.04 1.90 2.01 2cr9A13 ARG 81 HB3 0.11 -0.16 0.02 -0.04 1.80 1.73 2cr9A13 ARG 81 HG2 0.07 -0.02 0.07 -0.04 1.67 1.76 2cr9A13 ARG 81 HG3 0.10 0.13 0.01 -0.04 1.67 1.86 2cr9A13 ARG 81 HD2 0.08 0.01 -0.11 -0.04 3.22 3.16 2cr9A13 ARG 81 HD3 0.09 -0.05 0.01 -0.04 3.22 3.23 2cr9A13 VAL 82 H 0.13 0.02 0.33 -0.55 8.24 8.17 2cr9A13 VAL 82 HA 0.07 0.28 0.93 -0.75 4.13 4.66 2cr9A13 VAL 82 HB 0.08 -0.16 0.20 -0.04 2.12 2.19 2cr9A13 VAL 82 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 2cr9A13 VAL 82 HG23 0.15 0.04 -0.33 -0.04 0.95 0.77 2cr9A13 GLY 83 H 0.06 0.04 0.20 -0.55 8.43 8.19 2cr9A13 GLY 83 HA2 0.03 0.19 0.61 -0.51 4.01 4.33 2cr9A13 GLY 83 HA3 0.03 0.00 0.40 -0.51 4.01 3.94 2cr9A13 THR 84 H 0.07 0.09 -0.76 -0.55 8.28 7.14 2cr9A13 THR 84 HA 0.04 0.24 0.86 -0.75 4.39 4.77 2cr9A13 THR 84 HB 0.08 -0.02 0.01 -0.04 4.32 4.34 2cr9A13 THR 84 HG23 0.04 -0.00 0.12 -0.04 1.22 1.34 2cr9A13 VAL 85 H 0.05 0.05 0.15 -0.55 8.24 7.94 2cr9A13 VAL 85 HA 0.04 0.23 0.61 -0.75 4.13 4.25 2cr9A13 VAL 85 HB 0.03 0.04 0.06 -0.04 2.12 2.21 2cr9A13 VAL 85 HG13 0.03 -0.00 -0.00 -0.04 0.97 0.95 2cr9A13 VAL 85 HG23 0.04 -0.04 -0.00 -0.04 0.95 0.91 2cr9A13 ILE 86 H 0.06 -0.08 0.03 -0.55 8.25 7.72 2cr9A13 ILE 86 HA 0.07 0.03 0.38 -0.75 4.18 3.90 2cr9A13 ILE 86 HB 0.10 -0.12 0.15 -0.04 1.89 1.98 2cr9A13 ILE 86 HG12 0.07 0.07 0.07 -0.04 1.49 1.65 2cr9A13 ILE 86 HG13 0.06 -0.08 0.13 -0.04 1.21 1.28 2cr9A13 ILE 86 HG23 0.12 0.03 -0.07 -0.04 0.93 0.97 2cr9A13 ILE 86 HD13 0.06 0.01 0.03 -0.04 0.88 0.94 2cr9A13 GLY 87 H 0.05 0.11 0.19 -0.55 8.43 8.24 2cr9A13 GLY 87 HA2 0.04 0.13 0.77 -0.51 4.01 4.44 2cr9A13 GLY 87 HA3 0.07 0.11 0.42 -0.51 4.01 4.10 2cr9A13 SER 88 H -0.33 0.81 0.46 -0.55 8.46 8.86 2cr9A13 SER 88 HA -0.24 0.12 0.77 -0.75 4.49 4.38 2cr9A13 SER 88 HB2 -0.10 -0.08 -0.05 -0.04 3.95 3.67 2cr9A13 SER 88 HB3 -0.39 0.09 0.08 -0.04 3.93 3.68 2cr9A13 ASN 89 H -0.47 0.20 0.25 -0.55 8.53 7.96 2cr9A13 ASN 89 HA -1.19 0.27 1.15 -0.75 4.76 4.22 2cr9A13 ASN 89 HB2 -0.34 -0.00 -0.05 -0.04 2.88 2.45 2cr9A13 ASN 89 HB3 -0.79 -0.04 0.05 -0.04 2.79 1.97 2cr9A13 ASN 89 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 2cr9A13 ASN 89 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.62 2cr9A13 LYS 90 H -0.59 0.24 0.28 -0.55 8.42 7.80 2cr9A13 LYS 90 HA -0.08 0.10 0.73 -0.75 4.32 4.32 2cr9A13 LYS 90 HB2 0.27 0.09 -0.02 -0.04 1.87 2.17 2cr9A13 LYS 90 HB3 0.19 0.05 0.06 -0.04 1.79 2.05 2cr9A13 LYS 90 HG2 0.20 -0.00 -0.13 -0.04 1.46 1.48 2cr9A13 LYS 90 HG3 0.13 -0.06 -0.06 -0.04 1.46 1.43 2cr9A13 LYS 90 HD2 0.35 0.01 -0.03 -0.04 1.69 1.99 2cr9A13 LYS 90 HD3 0.20 -0.02 -0.05 -0.04 1.68 1.77 2cr9A13 LYS 90 HE2 0.13 -0.00 0.01 -0.04 2.99 3.09 2cr9A13 LYS 90 HE3 0.16 0.04 0.09 -0.04 2.99 3.24 2cr9A13 LEU 91 H 0.06 0.25 0.14 -0.55 8.37 8.28 2cr9A13 LEU 91 HA 0.18 0.22 0.89 -0.75 4.35 4.88 2cr9A13 LEU 91 HB2 0.12 -0.01 -0.17 -0.04 1.64 1.53 2cr9A13 LEU 91 HB3 0.08 0.03 0.10 -0.04 1.64 1.81 2cr9A13 LEU 91 HG 0.23 -0.01 -0.21 -0.04 1.64 1.62 2cr9A13 LEU 91 HD13 0.20 -0.03 -0.05 -0.04 0.93 1.01 2cr9A13 LEU 91 HD23 -0.11 0.03 0.01 -0.04 0.89 0.77 2cr9A13 GLU 92 H 0.26 0.27 0.21 -0.55 8.60 8.79 2cr9A13 GLU 92 HA 0.19 0.23 1.06 -0.75 4.29 5.01 2cr9A13 GLU 92 HB2 0.21 0.01 0.08 -0.04 2.09 2.36 2cr9A13 GLU 92 HB3 0.11 0.08 -0.03 -0.04 1.99 2.12 2cr9A13 GLU 92 HG2 0.11 0.03 0.06 -0.04 2.34 2.50 2cr9A13 GLU 92 HG3 0.15 -0.03 -0.26 -0.04 2.34 2.16 2cr9A13 GLN 93 H 0.11 0.17 0.17 -0.55 8.47 8.38 2cr9A13 GLN 93 HA -0.40 0.16 0.86 -0.75 4.36 4.23 2cr9A13 GLN 93 HB2 0.15 -0.02 0.03 -0.04 2.15 2.28 2cr9A13 GLN 93 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.07 2cr9A13 GLN 93 HG2 -0.63 0.13 0.02 -0.04 2.40 1.87 2cr9A13 GLN 93 HG3 -0.26 -0.05 -0.04 -0.04 2.39 2.00 2cr9A13 GLN 93 HE21 -0.11 -0.11 -0.31 -0.04 6.97 6.41 2cr9A13 GLN 93 HE22 -0.22 0.61 -0.61 -0.04 7.69 7.43 2cr9A13 MET 94 H -0.39 1.03 0.43 -0.55 8.47 8.99 2cr9A13 MET 94 HA -0.10 0.17 0.79 -0.75 4.52 4.63 2cr9A13 MET 94 HB2 -0.09 0.04 -0.01 -0.04 2.15 2.05 2cr9A13 MET 94 HB3 -0.10 0.01 -0.14 -0.04 2.03 1.76 2cr9A13 MET 94 HG2 0.01 -0.01 -0.31 -0.04 2.63 2.28 2cr9A13 MET 94 HG3 0.03 -0.07 -0.20 -0.04 2.56 2.28 2cr9A13 MET 94 HE3 -0.20 -0.01 -0.10 -0.04 2.10 1.75 2cr9A13 PRO 95 HA -0.09 0.17 0.58 -0.51 4.44 4.59 2cr9A13 PRO 95 HB2 -0.06 0.00 0.04 -0.04 2.28 2.23 2cr9A13 PRO 95 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 2cr9A13 PRO 95 HG2 -0.07 -0.07 0.15 -0.04 2.03 1.99 2cr9A13 PRO 95 HG3 -0.06 0.10 0.11 -0.04 2.03 2.14 2cr9A13 PRO 95 HD2 -0.09 0.02 0.17 -0.04 3.68 3.74 2cr9A13 PRO 95 HD3 -0.09 0.25 0.25 -0.04 3.65 4.02 2cr9A13 SER 96 H -0.10 0.09 0.10 -0.55 8.46 8.01 2cr9A13 SER 96 HA -0.07 0.38 0.97 -0.75 4.49 5.02 2cr9A13 SER 96 HB2 -0.07 0.11 -0.01 -0.04 3.95 3.94 2cr9A13 SER 96 HB3 -0.10 -0.24 0.05 -0.04 3.93 3.60 2cr9A13 LYS 97 H -0.22 0.26 0.13 -0.55 8.42 8.03 2cr9A13 LYS 97 HA -1.70 0.12 0.36 -0.75 4.32 2.35 2cr9A13 LYS 97 HB2 -0.54 0.11 0.10 -0.04 1.87 1.50 2cr9A13 LYS 97 HB3 -0.29 -0.01 0.14 -0.04 1.79 1.59 2cr9A13 LYS 97 HG2 -0.62 -0.09 -0.10 -0.04 1.46 0.62 2cr9A13 LYS 97 HG3 -0.58 0.08 0.02 -0.04 1.46 0.94 2cr9A13 LYS 97 HD2 -0.13 -0.00 -0.01 -0.04 1.69 1.51 2cr9A13 LYS 97 HD3 -0.15 -0.03 -0.10 -0.04 1.68 1.35 2cr9A13 LYS 97 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2cr9A13 LYS 97 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2cr9A13 GLU 98 H -0.19 0.12 -0.12 -0.55 8.60 7.86 2cr9A13 GLU 98 HA -0.12 0.11 0.40 -0.75 4.29 3.93 2cr9A13 GLU 98 HB2 -0.08 -0.05 0.10 -0.04 2.09 2.02 2cr9A13 GLU 98 HB3 -0.05 0.08 -0.02 -0.04 1.99 1.96 2cr9A13 GLU 98 HG2 -0.08 -0.01 0.03 -0.04 2.34 2.23 2cr9A13 GLU 98 HG3 -0.07 0.03 0.05 -0.04 2.34 2.31 2cr9A13 ASP 99 H -0.10 0.07 -0.14 -0.55 8.40 7.69 2cr9A13 ASP 99 HA -0.04 0.06 0.28 -0.75 4.63 4.17 2cr9A13 ASP 99 HB2 -0.10 0.03 0.09 -0.04 2.71 2.69 2cr9A13 ASP 99 HB3 -0.08 0.08 0.07 -0.04 2.70 2.73 2cr9A13 ALA 100 H -0.18 0.19 -1.06 -0.55 8.40 6.81 2cr9A13 ALA 100 HA 0.04 0.05 0.50 -0.75 4.34 4.18 2cr9A13 ALA 100 HB3 -0.17 0.05 0.03 -0.04 1.41 1.28 2cr9A13 ILE 101 H -0.13 0.58 0.27 -0.55 8.25 8.42 2cr9A13 ILE 101 HA 0.18 0.00 0.37 -0.75 4.18 3.98 2cr9A13 ILE 101 HB -0.02 -0.01 0.20 -0.04 1.89 2.02 2cr9A13 ILE 101 HG12 0.22 -0.00 -0.03 -0.04 1.49 1.63 2cr9A13 ILE 101 HG13 -0.15 -0.02 0.03 -0.04 1.21 1.04 2cr9A13 ILE 101 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.81 2cr9A13 ILE 101 HD13 -0.16 0.01 -0.19 -0.04 0.88 0.50 2cr9A13 GLU 102 H 0.03 0.81 -0.13 -0.55 8.60 8.75 2cr9A13 GLU 102 HA 0.07 0.02 0.30 -0.75 4.29 3.92 2cr9A13 GLU 102 HB2 0.05 0.08 -0.02 -0.04 2.09 2.16 2cr9A13 GLU 102 HB3 0.06 0.00 -0.04 -0.04 1.99 1.97 2cr9A13 GLU 102 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.21 2cr9A13 GLU 102 HG3 -0.01 -0.01 -0.45 -0.04 2.34 1.83 2cr9A13 HIS 103 H 0.18 0.40 -0.34 -0.55 8.41 8.11 2cr9A13 HIS 103 HA 0.08 0.01 0.43 -0.75 4.63 4.39 2cr9A13 HIS 103 HB2 0.06 0.26 0.24 -0.04 3.26 3.79 2cr9A13 HIS 103 HB3 0.13 0.02 0.13 -0.04 3.20 3.44 2cr9A13 HIS 103 HD2 0.06 -0.03 0.04 -0.04 6.97 6.99 2cr9A13 HIS 103 HE1 0.09 0.01 -0.03 -0.04 7.75 7.77 2cr9A13 PHE 104 H 0.32 0.75 0.04 -0.55 8.34 8.89 2cr9A13 PHE 104 HA 0.09 -0.01 0.36 -0.75 4.62 4.31 2cr9A13 PHE 104 HB2 0.11 0.00 0.08 -0.04 3.15 3.30 2cr9A13 PHE 104 HB3 0.04 0.09 0.08 -0.04 3.06 3.23 2cr9A13 PHE 104 HD2 -0.24 0.03 -0.12 -0.04 7.28 6.91 2cr9A13 PHE 104 HE2 -0.77 -0.05 -0.28 -0.04 7.38 6.25 2cr9A13 PHE 104 HZ 0.21 -0.08 -0.59 -0.04 7.32 6.83 2cr9A13 MET 105 H 0.12 0.58 -0.46 -0.55 8.47 8.16 2cr9A13 MET 105 HA -0.04 0.02 0.50 -0.75 4.52 4.23 2cr9A13 MET 105 HB2 0.07 0.11 0.16 -0.04 2.15 2.44 2cr9A13 MET 105 HB3 0.09 -0.08 -0.06 -0.04 2.03 1.94 2cr9A13 MET 105 HG2 -0.35 -0.03 -0.05 -0.04 2.63 2.16 2cr9A13 MET 105 HG3 -0.04 -0.04 -0.16 -0.04 2.56 2.28 2cr9A13 MET 105 HE3 0.08 0.01 -0.08 -0.04 2.10 2.07 2cr9A13 LYS 106 H 0.10 0.77 0.07 -0.55 8.42 8.81 2cr9A13 LYS 106 HA 0.09 0.06 0.52 -0.75 4.32 4.24 2cr9A13 LYS 106 HB2 0.08 -0.05 0.05 -0.04 1.87 1.91 2cr9A13 LYS 106 HB3 0.11 0.16 0.18 -0.04 1.79 2.21 2cr9A13 LYS 106 HG2 0.04 0.03 -0.34 -0.04 1.46 1.14 2cr9A13 LYS 106 HG3 0.04 -0.01 -0.13 -0.04 1.46 1.31 2cr9A13 LYS 106 HD2 0.11 -0.02 -0.05 -0.04 1.69 1.70 2cr9A13 LYS 106 HD3 0.11 -0.01 -0.06 -0.04 1.68 1.67 2cr9A13 LYS 106 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 2cr9A13 LYS 106 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 2cr9A13 LEU 107 H 0.02 1.09 0.17 -0.55 8.37 9.10 2cr9A13 LEU 107 HA -0.04 0.01 0.35 -0.75 4.35 3.92 2cr9A13 LEU 107 HB2 0.02 0.10 0.10 -0.04 1.64 1.81 2cr9A13 LEU 107 HB3 0.17 -0.01 -0.06 -0.04 1.64 1.69 2cr9A13 LEU 107 HG -0.30 -0.05 -0.11 -0.04 1.64 1.13 2cr9A13 LEU 107 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2cr9A13 LEU 107 HD23 -0.60 -0.10 0.05 -0.04 0.89 0.20 2cr9A13 TYR 108 H 0.13 0.43 -0.32 -0.55 8.29 7.98 2cr9A13 TYR 108 HA 0.14 -0.02 0.29 -0.75 4.56 4.21 2cr9A13 TYR 108 HB2 -0.13 0.10 0.13 -0.04 3.06 3.11 2cr9A13 TYR 108 HB3 0.13 0.13 -0.02 -0.04 2.98 3.17 2cr9A13 TYR 108 HD2 0.16 -0.01 -0.11 -0.04 7.15 7.15 2cr9A13 TYR 108 HE2 -0.11 0.01 -0.09 -0.04 6.85 6.62 2cr9A13 GLU 109 H 0.09 0.36 -1.00 -0.55 8.60 7.50 2cr9A13 GLU 109 HA -0.01 0.21 0.75 -0.75 4.29 4.49 2cr9A13 GLU 109 HB2 0.14 -0.08 0.02 -0.04 2.09 2.13 2cr9A13 GLU 109 HB3 0.08 0.05 0.12 -0.04 1.99 2.19 2cr9A13 GLU 109 HG2 0.02 -0.02 -0.38 -0.04 2.34 1.91 2cr9A13 GLU 109 HG3 0.04 -0.07 -0.89 -0.04 2.34 1.39 2cr9A13 GLU 110 H -0.05 0.50 0.02 -0.55 8.60 8.52 2cr9A13 GLU 110 HA -0.07 0.05 0.39 -0.75 4.29 3.91 2cr9A13 GLU 110 HB2 -0.10 -0.07 0.06 -0.04 2.09 1.93 2cr9A13 GLU 110 HB3 -0.08 -0.03 0.09 -0.04 1.99 1.93 2cr9A13 GLU 110 HG2 -0.34 0.22 0.02 -0.04 2.34 2.19 2cr9A13 GLU 110 HG3 -0.30 -0.03 -0.47 -0.04 2.34 1.50 2cr9A13 LYS 111 H -0.23 0.20 -0.41 -0.55 8.42 7.42 2cr9A13 LYS 111 HA -0.10 0.16 0.65 -0.75 4.32 4.28 2cr9A13 LYS 111 HB2 -0.40 0.00 0.07 -0.04 1.87 1.50 2cr9A13 LYS 111 HB3 -0.54 -0.07 -0.01 -0.04 1.79 1.12 2cr9A13 LYS 111 HG2 -1.03 0.07 -0.12 -0.04 1.46 0.33 2cr9A13 LYS 111 HG3 -2.38 -0.02 -0.08 -0.04 1.46 -1.05 2cr9A13 LYS 111 HD2 -1.69 -0.04 -0.08 -0.04 1.69 -0.16 2cr9A13 LYS 111 HD3 -0.51 0.10 -0.18 -0.04 1.68 1.05 2cr9A13 LYS 111 HE2 -0.57 0.01 -0.13 -0.04 2.99 2.25 2cr9A13 LYS 111 HE3 -1.46 0.01 -0.11 -0.04 2.99 1.39 2cr9A13 THR 112 H -0.12 0.25 0.02 -0.55 8.28 7.88 2cr9A13 THR 112 HA 0.11 0.18 0.44 -0.75 4.39 4.37 2cr9A13 THR 112 HB 0.22 -0.01 0.10 -0.04 4.32 4.58 2cr9A13 THR 112 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 2cr9A13 GLY 113 H -0.04 0.16 -0.45 -0.55 8.43 7.55 2cr9A13 GLY 113 HA2 -0.03 0.16 0.28 -0.51 4.01 3.91 2cr9A13 GLY 113 HA3 -0.02 0.06 0.63 -0.51 4.01 4.17 2cr9A13 ASN 114 H -0.01 0.01 -0.36 -0.55 8.53 7.64 2cr9A13 ASN 114 HA 0.04 0.17 0.83 -0.75 4.76 5.04 2cr9A13 ASN 114 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 2cr9A13 ASN 114 HB3 0.09 0.09 -0.02 -0.04 2.79 2.90 2cr9A13 ASN 114 HD21 -0.07 0.09 -0.16 -0.04 7.03 6.85 2cr9A13 ASN 114 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.63 2cr9A13 ALA 115 H 0.10 0.07 0.09 -0.55 8.40 8.11 2cr9A13 ALA 115 HA 0.17 0.16 0.43 -0.75 4.34 4.35 2cr9A13 ALA 115 HB3 0.14 -0.00 -0.08 -0.04 1.41 1.43 2cr9A13 TRP 116 H 0.39 0.18 0.08 -0.55 7.97 8.07 2cr9A13 TRP 116 HA 0.31 0.13 0.34 -0.75 4.62 4.64 2cr9A13 TRP 116 HB2 0.00 0.11 0.11 -0.04 3.23 3.41 2cr9A13 TRP 116 HB3 0.05 -0.10 0.15 -0.04 3.23 3.29 2cr9A13 TRP 116 HD1 -0.01 -0.03 -0.30 -0.04 7.22 6.85 2cr9A13 TRP 116 HE1 -0.30 0.00 -0.14 -0.04 10.20 9.72 2cr9A13 TRP 116 HE3 -1.13 0.05 -0.02 -0.04 7.59 6.45 2cr9A13 TRP 116 HZ2 -0.30 0.01 -0.11 -0.04 7.44 7.00 2cr9A13 TRP 116 HZ3 -0.72 -0.06 -0.09 -0.04 7.13 6.21 2cr9A13 TRP 116 HH2 -0.03 0.04 0.02 -0.04 7.19 7.17 2cr9A13 HIS 117 H 0.48 0.04 -0.15 -0.55 8.41 8.24 2cr9A13 HIS 117 HA 0.07 0.24 0.77 -0.75 4.63 4.96 2cr9A13 HIS 117 HB2 0.37 -0.09 0.05 -0.04 3.26 3.55 2cr9A13 HIS 117 HB3 0.17 0.02 0.19 -0.04 3.20 3.54 2cr9A13 HIS 117 HD2 0.07 0.05 -0.01 -0.04 6.97 7.03 2cr9A13 HIS 117 HE1 0.22 0.01 -0.09 -0.04 7.75 7.84 2cr9A13 SER 118 H 0.10 0.40 -0.62 -0.55 8.46 7.80 2cr9A13 SER 118 HA 0.12 0.16 0.71 -0.75 4.49 4.72 2cr9A13 SER 118 HB2 0.08 -0.03 0.15 -0.04 3.95 4.11 2cr9A13 SER 118 HB3 0.12 -0.10 -0.05 -0.04 3.93 3.87 2cr9A13 LYS 119 H 0.06 0.26 0.13 -0.55 8.42 8.32 2cr9A13 LYS 119 HA 0.05 0.08 0.83 -0.75 4.32 4.52 2cr9A13 LYS 119 HB2 0.05 -0.02 -0.03 -0.04 1.87 1.83 2cr9A13 LYS 119 HB3 0.03 0.02 -0.02 -0.04 1.79 1.79 2cr9A13 LYS 119 HG2 0.05 0.05 0.07 -0.04 1.46 1.59 2cr9A13 LYS 119 HG3 0.05 0.01 -0.06 -0.04 1.46 1.42 2cr9A13 LYS 119 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 2cr9A13 LYS 119 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2cr9A13 LYS 119 HE2 0.03 -0.09 -0.09 -0.04 2.99 2.79 2cr9A13 LYS 119 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2cr9A13 ASN 120 H 0.04 0.08 0.03 -0.55 8.53 8.14 2cr9A13 ASN 120 HA 0.04 -0.01 0.37 -0.75 4.76 4.41 2cr9A13 ASN 120 HB2 0.01 0.25 0.03 -0.04 2.88 3.12 2cr9A13 ASN 120 HB3 -0.00 0.02 -0.05 -0.04 2.79 2.72 2cr9A13 ASN 120 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2cr9A13 ASN 120 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 2cr9A13 PHE 121 H 0.13 0.14 0.09 -0.55 8.34 8.15 2cr9A13 PHE 121 HA -0.04 0.21 0.88 -0.75 4.62 4.91 2cr9A13 PHE 121 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.02 2cr9A13 PHE 121 HB3 -0.04 -0.03 0.14 -0.04 3.06 3.09 2cr9A13 PHE 121 HD2 -0.03 -0.03 -0.14 -0.04 7.28 7.04 2cr9A13 PHE 121 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2cr9A13 PHE 121 HZ 0.05 0.26 0.20 -0.04 7.32 7.79 2cr9A13 THR 122 H -0.46 0.24 0.08 -0.55 8.28 7.59 2cr9A13 THR 122 HA -0.26 0.10 0.82 -0.75 4.39 4.29 2cr9A13 THR 122 HB -0.52 0.03 0.11 -0.04 4.32 3.90 2cr9A13 THR 122 HG23 -0.91 -0.00 -0.20 -0.04 1.22 0.07 2cr9A13 LYS 123 H -0.18 0.15 0.10 -0.55 8.42 7.93 2cr9A13 LYS 123 HA -0.14 0.12 0.45 -0.75 4.32 4.00 2cr9A13 LYS 123 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.93 2cr9A13 LYS 123 HB3 -0.05 -0.04 0.17 -0.04 1.79 1.83 2cr9A13 LYS 123 HG2 0.17 0.06 -0.03 -0.04 1.46 1.62 2cr9A13 LYS 123 HG3 -0.03 -0.05 0.00 -0.04 1.46 1.35 2cr9A13 LYS 123 HD2 0.01 0.03 -0.19 -0.04 1.69 1.51 2cr9A13 LYS 123 HD3 0.13 0.12 -0.07 -0.04 1.68 1.83 2cr9A13 LYS 123 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2cr9A13 LYS 123 HE3 -0.17 -0.01 -0.01 -0.04 2.99 2.76 2cr9A13 TYR 124 H -0.09 0.30 0.29 -0.55 8.29 8.24 2cr9A13 TYR 124 HA -0.07 0.07 0.56 -0.75 4.56 4.37 2cr9A13 TYR 124 HB2 -0.12 0.13 0.18 -0.04 3.06 3.20 2cr9A13 TYR 124 HB3 -0.08 0.02 0.05 -0.04 2.98 2.94 2cr9A13 TYR 124 HD2 -0.11 0.09 0.08 -0.04 7.15 7.16 2cr9A13 TYR 124 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.69 2cr9A13 PRO 125 HA 0.01 0.06 0.58 -0.51 4.44 4.58 2cr9A13 PRO 125 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2cr9A13 PRO 125 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2cr9A13 PRO 125 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2cr9A13 PRO 125 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 2cr9A13 PRO 125 HD2 0.11 0.12 0.22 -0.04 3.68 4.09 2cr9A13 PRO 125 HD3 0.26 0.14 0.23 -0.04 3.65 4.24 2cr9A13 LYS 126 H -0.04 0.16 0.13 -0.55 8.42 8.11 2cr9A13 LYS 126 HA -0.15 -0.08 0.33 -0.75 4.32 3.66 2cr9A13 LYS 126 HB2 -0.08 0.25 0.36 -0.04 1.87 2.35 2cr9A13 LYS 126 HB3 -0.12 -0.07 0.04 -0.04 1.79 1.60 2cr9A13 LYS 126 HG2 -0.06 -0.10 -0.19 -0.04 1.46 1.06 2cr9A13 LYS 126 HG3 -0.05 0.09 -0.69 -0.04 1.46 0.77 2cr9A13 LYS 126 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 2cr9A13 LYS 126 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.47 2cr9A13 LYS 126 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2cr9A13 LYS 126 HE3 -0.06 0.11 -0.01 -0.04 2.99 3.00 2cr9A13 LYS 127 H -0.02 0.18 -1.10 -0.55 8.42 6.91 2cr9A13 LYS 127 HA 0.02 0.15 0.27 -0.75 4.32 4.01 2cr9A13 LYS 127 HB2 0.09 -0.15 -0.01 -0.04 1.87 1.76 2cr9A13 LYS 127 HB3 0.06 0.23 0.17 -0.04 1.79 2.22 2cr9A13 LYS 127 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.30 2cr9A13 LYS 127 HG3 0.06 -0.06 0.05 -0.04 1.46 1.47 2cr9A13 LYS 127 HD2 0.00 0.09 -0.61 -0.04 1.69 1.13 2cr9A13 LYS 127 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2cr9A13 LYS 127 HE2 -0.19 -0.09 0.00 -0.04 2.99 2.67 2cr9A13 LYS 127 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.79 2cr9A13 PHE 128 H 0.35 0.09 -0.29 -0.55 8.34 7.93 2cr9A13 PHE 128 HA -0.07 0.16 0.48 -0.75 4.62 4.44 2cr9A13 PHE 128 HB2 -0.10 -0.10 -0.10 -0.04 3.15 2.81 2cr9A13 PHE 128 HB3 -0.10 -0.11 -0.00 -0.04 3.06 2.81 2cr9A13 PHE 128 HD2 -0.11 -0.03 -0.17 -0.04 7.28 6.93 2cr9A13 PHE 128 HE2 -0.08 -0.03 -0.14 -0.04 7.38 7.09 2cr9A13 PHE 128 HZ -0.08 -0.04 -0.10 -0.04 7.32 7.05 2cr9A13 TYR 129 H -0.34 0.22 0.26 -0.55 8.29 7.88 2cr9A13 TYR 129 HA 0.25 0.19 0.76 -0.75 4.56 5.00 2cr9A13 TYR 129 HB2 0.06 0.06 0.03 -0.04 3.06 3.17 2cr9A13 TYR 129 HB3 0.30 0.06 -0.17 -0.04 2.98 3.13 2cr9A13 TYR 129 HD2 0.06 0.08 -0.38 -0.04 7.15 6.87 2cr9A13 TYR 129 HE2 0.03 -0.11 0.00 -0.04 6.85 6.73 2cr9A13 PRO 130 HA 0.09 0.22 0.60 -0.51 4.44 4.84 2cr9A13 PRO 130 HB2 -0.04 0.04 -0.11 -0.04 2.28 2.12 2cr9A13 PRO 130 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 2cr9A13 PRO 130 HG2 -0.30 0.02 0.08 -0.04 2.03 1.78 2cr9A13 PRO 130 HG3 -0.40 0.05 0.04 -0.04 2.03 1.68 2cr9A13 PRO 130 HD2 -0.29 0.11 0.16 -0.04 3.68 3.62 2cr9A13 PRO 130 HD3 -0.57 0.14 0.17 -0.04 3.65 3.36 2cr9A13 LEU 131 H 0.12 0.54 0.33 -0.55 8.37 8.81 2cr9A13 LEU 131 HA 0.27 0.06 0.38 -0.75 4.35 4.30 2cr9A13 LEU 131 HB2 0.10 -0.09 0.15 -0.04 1.64 1.76 2cr9A13 LEU 131 HB3 0.12 -0.02 0.01 -0.04 1.64 1.71 2cr9A13 LEU 131 HG 0.06 0.07 -0.19 -0.04 1.64 1.54 2cr9A13 LEU 131 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2cr9A13 LEU 131 HD23 0.14 0.02 -0.03 -0.04 0.89 0.97 2cr9A13 GLU 132 H 0.07 0.09 0.05 -0.55 8.60 8.26 2cr9A13 GLU 132 HA 0.03 0.09 0.59 -0.75 4.29 4.24 2cr9A13 GLU 132 HB2 0.04 -0.06 0.15 -0.04 2.09 2.18 2cr9A13 GLU 132 HB3 0.03 0.03 0.12 -0.04 1.99 2.12 2cr9A13 GLU 132 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 2cr9A13 GLU 132 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 2cr9A13 ILE 133 H 0.00 0.22 0.22 -0.55 8.25 8.15 2cr9A13 ILE 133 HA -0.04 0.03 0.37 -0.75 4.18 3.78 2cr9A13 ILE 133 HB -0.02 -0.05 0.15 -0.04 1.89 1.92 2cr9A13 ILE 133 HG12 -0.02 0.17 0.15 -0.04 1.49 1.75 2cr9A13 ILE 133 HG13 -0.05 -0.07 0.07 -0.04 1.21 1.12 2cr9A13 ILE 133 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2cr9A13 ILE 133 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 2cr9A13 SER 134 H -0.06 0.15 0.06 -0.55 8.46 8.06 2cr9A13 SER 134 HA -0.03 -0.02 0.44 -0.75 4.49 4.13 2cr9A13 SER 134 HB2 -0.01 0.17 -0.38 -0.04 3.95 3.68 2cr9A13 SER 134 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.97 2cr9A13 GLY 135 H -0.04 0.15 0.06 -0.55 8.43 8.06 2cr9A13 GLY 135 HA2 -0.04 0.05 0.44 -0.51 4.01 3.95 2cr9A13 GLY 135 HA3 -0.10 0.12 0.55 -0.51 4.01 4.07 2cr9A13 PRO 136 HA -0.02 0.09 0.55 -0.51 4.44 4.55 2cr9A13 PRO 136 HB2 0.01 0.09 0.11 -0.04 2.28 2.45 2cr9A13 PRO 136 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 2cr9A13 PRO 136 HG2 0.02 0.06 0.02 -0.04 2.03 2.09 2cr9A13 PRO 136 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2cr9A13 PRO 136 HD2 -0.02 0.14 0.20 -0.04 3.68 3.95 2cr9A13 PRO 136 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 2cr9A13 SER 137 H 0.00 0.19 0.22 -0.55 8.46 8.32 2cr9A13 SER 137 HA -0.00 0.22 0.94 -0.75 4.49 4.90 2cr9A13 SER 137 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 2cr9A13 SER 137 HB3 -0.01 0.05 -0.08 -0.04 3.93 3.85 2cr9A13 SER 138 H 0.03 0.08 0.03 -0.55 8.46 8.06 2cr9A13 SER 138 HA 0.03 0.10 0.46 -0.75 4.49 4.32 2cr9A13 SER 138 HB2 0.04 0.17 0.07 -0.04 3.95 4.18 2cr9A13 SER 138 HB3 0.06 -0.06 -0.14 -0.04 3.93 3.74 2cr9A13 GLY 139 H 0.08 0.16 0.03 -0.55 8.43 8.15 2cr9A13 GLY 139 HA2 0.05 0.12 0.28 -0.51 4.01 3.95 2cr9A13 GLY 139 HA3 0.05 0.10 0.18 -0.51 4.01 3.83