============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 11 1.000 2.313 22.004 -10.138 -99.200 -91.000 HIS 31 0.900 -12.993 -18.768 1.861 -99.200 -91.000 HIS 33 0.900 -9.435 -19.608 -5.955 -99.200 -91.000 PHE 35 1.000 -5.867 -11.822 -0.326 -99.200 -91.000 TRP 39 1.040 -7.558 1.290 2.484 -99.200 -91.000 TRP6 39 1.020 -8.251 -0.359 0.946 -99.200 -91.000 TYR 53 0.840 -8.999 5.877 1.676 -99.200 -91.000 TRP 66 1.040 3.598 -0.834 -7.370 -99.200 -91.000 TRP6 66 1.020 3.313 -2.424 -5.650 -99.200 -91.000 TYR 70 0.840 -11.983 -1.333 -3.928 -99.200 -91.000 HIS 77 0.900 -10.718 -5.443 -4.316 -99.200 -91.000 PHE 87 1.000 5.540 -15.147 0.244 -99.200 -91.000 TYR 88 0.840 -0.596 -12.859 -6.156 -99.200 -91.000 TYR 93 0.840 -3.089 4.385 -5.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crmA20 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2crmA20 GLY 1 HA3 -0.00 -0.10 0.22 -0.51 4.01 3.62 2crmA20 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.08 2crmA20 SER 2 HA -0.00 -0.01 0.35 -0.75 4.49 4.06 2crmA20 SER 2 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 2crmA20 SER 2 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.84 2crmA20 SER 3 H -0.01 -0.11 -0.43 -0.55 8.46 7.37 2crmA20 SER 3 HA -0.01 0.14 0.29 -0.75 4.49 4.15 2crmA20 SER 3 HB2 -0.01 -0.05 0.00 -0.04 3.95 3.86 2crmA20 SER 3 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.82 2crmA20 GLY 4 H -0.01 0.07 0.02 -0.55 8.43 7.96 2crmA20 GLY 4 HA2 -0.01 -0.07 0.34 -0.51 4.01 3.76 2crmA20 GLY 4 HA3 -0.01 0.24 0.73 -0.51 4.01 4.45 2crmA20 SER 5 H -0.02 0.16 0.06 -0.55 8.46 8.12 2crmA20 SER 5 HA -0.02 0.24 0.88 -0.75 4.49 4.83 2crmA20 SER 5 HB2 -0.02 -0.00 -0.06 -0.04 3.95 3.83 2crmA20 SER 5 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 2crmA20 SER 6 H -0.02 0.12 -0.15 -0.55 8.46 7.86 2crmA20 SER 6 HA -0.02 0.04 0.37 -0.75 4.49 4.12 2crmA20 SER 6 HB2 -0.02 0.08 0.01 -0.04 3.95 3.98 2crmA20 SER 6 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.93 2crmA20 GLY 7 H -0.04 -0.02 -0.30 -0.55 8.43 7.52 2crmA20 GLY 7 HA2 -0.09 -0.03 0.29 -0.51 4.01 3.67 2crmA20 GLY 7 HA3 -0.10 0.27 0.87 -0.51 4.01 4.54 2crmA20 VAL 8 H -0.10 0.24 0.06 -0.55 8.24 7.90 2crmA20 VAL 8 HA -0.07 0.11 0.70 -0.75 4.13 4.11 2crmA20 VAL 8 HB -0.04 0.04 -0.22 -0.04 2.12 1.87 2crmA20 VAL 8 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.88 2crmA20 VAL 8 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 2crmA20 VAL 9 H -0.06 0.17 0.09 -0.55 8.24 7.89 2crmA20 VAL 9 HA -0.01 0.02 0.31 -0.75 4.13 3.70 2crmA20 VAL 9 HB -0.02 0.10 -0.03 -0.04 2.12 2.13 2crmA20 VAL 9 HG13 0.02 -0.00 0.09 -0.04 0.97 1.04 2crmA20 VAL 9 HG23 0.00 0.00 0.00 -0.04 0.95 0.91 2crmA20 GLU 10 H -0.28 0.10 -0.35 -0.55 8.60 7.52 2crmA20 GLU 10 HA -0.05 0.12 0.73 -0.75 4.29 4.34 2crmA20 GLU 10 HB2 -0.15 -0.14 -0.06 -0.04 2.09 1.70 2crmA20 GLU 10 HB3 -0.10 -0.02 -0.07 -0.04 1.99 1.76 2crmA20 GLU 10 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.36 2crmA20 GLU 10 HG3 -0.05 0.27 -0.18 -0.04 2.34 2.34 2crmA20 PHE 11 H 0.07 0.23 0.02 -0.55 8.34 8.11 2crmA20 PHE 11 HA -0.00 0.17 0.81 -0.75 4.62 4.85 2crmA20 PHE 11 HB2 -0.00 -0.04 0.00 -0.04 3.15 3.07 2crmA20 PHE 11 HB3 -0.00 0.03 -0.05 -0.04 3.06 3.00 2crmA20 PHE 11 HD2 -0.00 -0.02 -0.07 -0.04 7.28 7.15 2crmA20 PHE 11 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 2crmA20 PHE 11 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2crmA20 THR 12 H 0.11 0.28 0.08 -0.55 8.28 8.20 2crmA20 THR 12 HA 0.07 0.16 0.82 -0.75 4.39 4.69 2crmA20 THR 12 HB 0.03 0.02 -0.15 -0.04 4.32 4.18 2crmA20 THR 12 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 2crmA20 THR 13 H 0.04 0.23 0.03 -0.55 8.28 8.03 2crmA20 THR 13 HA 0.03 0.09 0.80 -0.75 4.39 4.56 2crmA20 THR 13 HB 0.02 0.08 -0.15 -0.04 4.32 4.24 2crmA20 THR 13 HG23 0.05 0.07 -0.19 -0.04 1.22 1.11 2crmA20 CYS 14 H 0.02 0.10 0.06 -0.55 8.50 8.12 2crmA20 CYS 14 HA 0.01 0.03 0.44 -0.75 4.58 4.31 2crmA20 CYS 14 HB2 0.01 -0.03 0.17 -0.04 2.97 3.08 2crmA20 CYS 14 HB3 0.01 0.00 -0.01 -0.04 2.97 2.93 2crmA20 PRO 15 HA 0.00 0.09 0.34 -0.51 4.44 4.37 2crmA20 PRO 15 HB2 0.00 -0.02 -0.18 -0.04 2.28 2.05 2crmA20 PRO 15 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 2crmA20 PRO 15 HG2 0.01 0.07 -0.17 -0.04 2.03 1.90 2crmA20 PRO 15 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 2crmA20 PRO 15 HD2 0.01 -0.08 0.07 -0.04 3.68 3.65 2crmA20 PRO 15 HD3 0.01 0.10 0.13 -0.04 3.65 3.85 2crmA20 ASP 16 H 0.00 0.01 0.00 -0.55 8.40 7.87 2crmA20 ASP 16 HA 0.00 0.26 0.76 -0.75 4.63 4.90 2crmA20 ASP 16 HB2 0.00 0.06 -0.06 -0.04 2.71 2.67 2crmA20 ASP 16 HB3 0.00 -0.04 -0.41 -0.04 2.70 2.21 2crmA20 LYS 17 H -0.00 0.14 0.08 -0.55 8.42 8.08 2crmA20 LYS 17 HA -0.00 0.14 0.46 -0.75 4.32 4.16 2crmA20 LYS 17 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.89 2crmA20 LYS 17 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 2crmA20 LYS 17 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2crmA20 LYS 17 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 2crmA20 LYS 17 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.64 2crmA20 LYS 17 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 2crmA20 LYS 17 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2crmA20 LYS 17 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2crmA20 PRO 18 HA 0.01 -0.08 0.44 -0.51 4.44 4.30 2crmA20 PRO 18 HB2 0.02 0.08 0.03 -0.04 2.28 2.37 2crmA20 PRO 18 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2crmA20 PRO 18 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 2crmA20 PRO 18 HG3 -0.01 0.05 0.04 -0.04 2.03 2.08 2crmA20 PRO 18 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 2crmA20 PRO 18 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 2crmA20 GLY 19 H 0.03 0.07 0.16 -0.55 8.43 8.15 2crmA20 GLY 19 HA2 0.02 0.21 0.94 -0.51 4.01 4.66 2crmA20 GLY 19 HA3 0.03 0.01 0.29 -0.51 4.01 3.82 2crmA20 ILE 20 H 0.02 0.08 0.11 -0.55 8.25 7.91 2crmA20 ILE 20 HA 0.03 0.16 0.37 -0.75 4.18 3.98 2crmA20 ILE 20 HB 0.01 -0.10 0.07 -0.04 1.89 1.83 2crmA20 ILE 20 HG12 -0.01 0.29 -0.13 -0.04 1.49 1.59 2crmA20 ILE 20 HG13 0.00 -0.15 0.09 -0.04 1.21 1.12 2crmA20 ILE 20 HG23 -0.01 0.06 -0.26 -0.04 0.93 0.68 2crmA20 ILE 20 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 2crmA20 PRO 21 HA 0.10 0.02 0.38 -0.51 4.44 4.43 2crmA20 PRO 21 HB2 0.05 0.15 -0.08 -0.04 2.28 2.36 2crmA20 PRO 21 HB3 0.21 -0.05 0.06 -0.04 2.02 2.20 2crmA20 PRO 21 HG2 -0.05 0.11 -0.05 -0.04 2.03 2.01 2crmA20 PRO 21 HG3 0.04 -0.14 -0.15 -0.04 2.03 1.73 2crmA20 PRO 21 HD2 0.02 0.18 0.24 -0.04 3.68 4.08 2crmA20 PRO 21 HD3 0.07 0.06 0.23 -0.04 3.65 3.97 2crmA20 VAL 22 H 0.10 0.32 0.02 -0.55 8.24 8.13 2crmA20 VAL 22 HA 0.04 0.01 0.50 -0.75 4.13 3.94 2crmA20 VAL 22 HB 0.08 0.06 0.07 -0.04 2.12 2.29 2crmA20 VAL 22 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 2crmA20 VAL 22 HG23 0.04 0.04 -0.19 -0.04 0.95 0.80 2crmA20 LYS 23 H 0.03 0.05 0.14 -0.55 8.42 8.09 2crmA20 LYS 23 HA 0.02 0.09 0.31 -0.75 4.32 3.98 2crmA20 LYS 23 HB2 0.02 -0.09 0.12 -0.04 1.87 1.88 2crmA20 LYS 23 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.72 2crmA20 LYS 23 HG2 0.01 0.25 -0.12 -0.04 1.46 1.56 2crmA20 LYS 23 HG3 0.01 -0.11 -0.15 -0.04 1.46 1.18 2crmA20 LYS 23 HD2 0.05 0.17 -0.45 -0.04 1.69 1.41 2crmA20 LYS 23 HD3 0.03 -0.03 -0.29 -0.04 1.68 1.35 2crmA20 LYS 23 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.88 2crmA20 LYS 23 HE3 0.02 -0.09 -0.14 -0.04 2.99 2.75 2crmA20 PRO 24 HA 0.29 0.11 0.20 -0.51 4.44 4.52 2crmA20 PRO 24 HB2 0.25 -0.01 -0.25 -0.04 2.28 2.22 2crmA20 PRO 24 HB3 0.41 -0.01 -0.17 -0.04 2.02 2.21 2crmA20 PRO 24 HG2 0.06 0.03 0.00 -0.04 2.03 2.08 2crmA20 PRO 24 HG3 -0.05 -0.06 -0.15 -0.04 2.03 1.73 2crmA20 PRO 24 HD2 0.01 0.20 0.13 -0.04 3.68 3.98 2crmA20 PRO 24 HD3 -0.04 0.08 0.12 -0.04 3.65 3.78 2crmA20 SER 25 H 0.10 0.63 0.28 -0.55 8.46 8.93 2crmA20 SER 25 HA 0.02 0.16 0.89 -0.75 4.49 4.80 2crmA20 SER 25 HB2 0.01 0.02 0.06 -0.04 3.95 4.01 2crmA20 SER 25 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2crmA20 VAL 26 H -0.03 0.12 0.11 -0.55 8.24 7.90 2crmA20 VAL 26 HA -0.02 0.23 0.65 -0.75 4.13 4.24 2crmA20 VAL 26 HB -0.07 -0.01 0.03 -0.04 2.12 2.03 2crmA20 VAL 26 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.57 2crmA20 VAL 26 HG23 -0.26 -0.00 -0.12 -0.04 0.95 0.53 2crmA20 LYS 27 H -0.01 0.41 0.21 -0.55 8.42 8.47 2crmA20 LYS 27 HA -0.02 0.14 0.92 -0.75 4.32 4.60 2crmA20 LYS 27 HB2 -0.05 0.03 0.03 -0.04 1.87 1.84 2crmA20 LYS 27 HB3 -0.04 -0.03 0.14 -0.04 1.79 1.81 2crmA20 LYS 27 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 2crmA20 LYS 27 HG3 -0.04 0.03 0.02 -0.04 1.46 1.43 2crmA20 LYS 27 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.55 2crmA20 LYS 27 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.54 2crmA20 LYS 27 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2crmA20 LYS 27 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2crmA20 GLY 28 H -0.02 0.21 0.10 -0.55 8.43 8.18 2crmA20 GLY 28 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 2crmA20 GLY 28 HA3 -0.01 0.15 0.88 -0.51 4.01 4.51 2crmA20 LYS 29 H 0.01 0.15 0.16 -0.55 8.42 8.19 2crmA20 LYS 29 HA 0.02 0.19 0.88 -0.75 4.32 4.66 2crmA20 LYS 29 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 2crmA20 LYS 29 HB3 0.10 -0.00 -0.04 -0.04 1.79 1.80 2crmA20 LYS 29 HG2 0.03 0.00 0.09 -0.04 1.46 1.55 2crmA20 LYS 29 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.43 2crmA20 LYS 29 HD2 0.11 -0.08 -0.23 -0.04 1.69 1.45 2crmA20 LYS 29 HD3 0.08 0.13 -0.04 -0.04 1.68 1.80 2crmA20 LYS 29 HE2 0.02 0.12 0.03 -0.04 2.99 3.12 2crmA20 LYS 29 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2crmA20 ILE 30 H 0.05 0.15 0.12 -0.55 8.25 8.02 2crmA20 ILE 30 HA 0.12 0.08 0.76 -0.75 4.18 4.39 2crmA20 ILE 30 HB 0.04 -0.02 0.15 -0.04 1.89 2.02 2crmA20 ILE 30 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.25 2crmA20 ILE 30 HG13 -0.02 -0.04 -0.17 -0.04 1.21 0.94 2crmA20 ILE 30 HG23 0.16 0.04 -0.18 -0.04 0.93 0.91 2crmA20 ILE 30 HD13 -0.12 0.01 -0.08 -0.04 0.88 0.65 2crmA20 HIS 31 H 0.19 0.30 0.21 -0.55 8.41 8.57 2crmA20 HIS 31 HA -0.01 0.10 0.50 -0.75 4.63 4.47 2crmA20 HIS 31 HB2 -0.04 0.37 0.19 -0.04 3.26 3.74 2crmA20 HIS 31 HB3 -0.10 -0.21 0.13 -0.04 3.20 2.98 2crmA20 HIS 31 HD2 -0.01 -0.00 -0.27 -0.04 6.97 6.65 2crmA20 HIS 31 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2crmA20 SER 32 H -0.07 0.08 0.12 -0.55 8.46 8.05 2crmA20 SER 32 HA 0.03 0.21 0.42 -0.75 4.49 4.40 2crmA20 SER 32 HB2 -0.20 -0.13 0.16 -0.04 3.95 3.73 2crmA20 SER 32 HB3 0.07 0.07 0.09 -0.04 3.93 4.12 2crmA20 HIS 33 H -0.43 0.06 -0.11 -0.55 8.41 7.38 2crmA20 HIS 33 HA 0.03 0.23 0.59 -0.75 4.63 4.73 2crmA20 HIS 33 HB2 -0.02 -0.05 0.17 -0.04 3.26 3.33 2crmA20 HIS 33 HB3 0.02 0.08 -0.20 -0.04 3.20 3.06 2crmA20 HIS 33 HD2 0.01 0.02 -0.04 -0.04 6.97 6.91 2crmA20 HIS 33 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 2crmA20 SER 34 H 0.02 0.30 -0.40 -0.55 8.46 7.83 2crmA20 SER 34 HA -0.28 0.28 0.42 -0.75 4.49 4.15 2crmA20 SER 34 HB2 -0.14 0.01 -0.11 -0.04 3.95 3.67 2crmA20 SER 34 HB3 -0.10 0.12 0.10 -0.04 3.93 4.01 2crmA20 PHE 35 H -0.55 0.45 0.06 -0.55 8.34 7.75 2crmA20 PHE 35 HA -0.10 0.11 0.60 -0.75 4.62 4.48 2crmA20 PHE 35 HB2 -0.02 0.05 -0.05 -0.04 3.15 3.08 2crmA20 PHE 35 HB3 -0.01 0.03 -0.17 -0.04 3.06 2.87 2crmA20 PHE 35 HD2 0.00 -0.01 -0.49 -0.04 7.28 6.75 2crmA20 PHE 35 HE2 0.04 0.02 -0.15 -0.04 7.38 7.25 2crmA20 PHE 35 HZ 0.03 0.04 -0.11 -0.04 7.32 7.25 2crmA20 LYS 36 H 0.09 0.22 0.13 -0.55 8.42 8.30 2crmA20 LYS 36 HA -0.03 0.21 1.08 -0.75 4.32 4.83 2crmA20 LYS 36 HB2 -0.04 0.02 0.11 -0.04 1.87 1.91 2crmA20 LYS 36 HB3 -0.07 0.04 -0.15 -0.04 1.79 1.58 2crmA20 LYS 36 HG2 -0.14 0.01 -0.41 -0.04 1.46 0.88 2crmA20 LYS 36 HG3 -0.13 -0.11 -0.22 -0.04 1.46 0.96 2crmA20 LYS 36 HD2 -0.10 -0.02 -0.09 -0.04 1.69 1.45 2crmA20 LYS 36 HD3 -0.08 0.04 -0.08 -0.04 1.68 1.51 2crmA20 LYS 36 HE2 -0.07 0.01 -0.09 -0.04 2.99 2.80 2crmA20 LYS 36 HE3 -0.10 0.01 -0.17 -0.04 2.99 2.69 2crmA20 ILE 37 H 0.08 0.60 0.30 -0.55 8.25 8.68 2crmA20 ILE 37 HA 0.08 0.25 0.85 -0.75 4.18 4.61 2crmA20 ILE 37 HB 0.21 0.04 -0.29 -0.04 1.89 1.80 2crmA20 ILE 37 HG12 0.34 0.00 0.09 -0.04 1.49 1.88 2crmA20 ILE 37 HG13 0.62 -0.04 -0.25 -0.04 1.21 1.50 2crmA20 ILE 37 HG23 0.30 0.01 -0.31 -0.04 0.93 0.89 2crmA20 ILE 37 HD13 0.27 0.01 -0.14 -0.04 0.88 0.98 2crmA20 THR 38 H 0.03 0.74 0.26 -0.55 8.28 8.76 2crmA20 THR 38 HA -0.52 0.15 0.90 -0.75 4.39 4.18 2crmA20 THR 38 HB -0.23 -0.09 0.01 -0.04 4.32 3.96 2crmA20 THR 38 HG23 -0.08 -0.02 0.03 -0.04 1.22 1.10 2crmA20 TRP 39 H -1.04 0.23 0.07 -0.55 7.97 6.68 2crmA20 TRP 39 HA -0.06 0.17 0.86 -0.75 4.62 4.84 2crmA20 TRP 39 HB2 -0.11 0.29 -0.05 -0.04 3.23 3.32 2crmA20 TRP 39 HB3 -0.06 -0.08 -0.11 -0.04 3.23 2.94 2crmA20 TRP 39 HD1 -0.52 0.05 -0.12 -0.04 7.22 6.60 2crmA20 TRP 39 HE1 -0.98 -0.08 -0.10 -0.04 10.20 9.00 2crmA20 TRP 39 HE3 -0.03 -0.06 -0.36 -0.04 7.59 7.10 2crmA20 TRP 39 HZ2 0.19 0.14 -0.09 -0.04 7.44 7.64 2crmA20 TRP 39 HZ3 -0.01 0.06 -0.09 -0.04 7.13 7.05 2crmA20 TRP 39 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.02 2crmA20 ASP 40 H 0.06 0.16 0.06 -0.55 8.40 8.14 2crmA20 ASP 40 HA -0.08 0.06 0.42 -0.75 4.63 4.27 2crmA20 ASP 40 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 2crmA20 ASP 40 HB3 0.00 0.12 0.05 -0.04 2.70 2.83 2crmA20 PRO 41 HA 0.07 0.05 0.44 -0.51 4.44 4.49 2crmA20 PRO 41 HB2 0.06 0.13 0.01 -0.04 2.28 2.43 2crmA20 PRO 41 HB3 0.05 -0.04 0.12 -0.04 2.02 2.11 2crmA20 PRO 41 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 2crmA20 PRO 41 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2crmA20 PRO 41 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 2crmA20 PRO 41 HD3 -0.06 0.13 0.20 -0.04 3.65 3.88 2crmA20 PRO 42 HA 0.06 0.13 0.37 -0.51 4.44 4.50 2crmA20 PRO 42 HB2 0.06 -0.13 -0.12 -0.04 2.28 2.06 2crmA20 PRO 42 HB3 0.09 0.21 -0.05 -0.04 2.02 2.23 2crmA20 PRO 42 HG2 0.09 -0.06 -0.05 -0.04 2.03 1.97 2crmA20 PRO 42 HG3 0.14 0.04 0.04 -0.04 2.03 2.21 2crmA20 PRO 42 HD2 0.15 0.08 0.19 -0.04 3.68 4.05 2crmA20 PRO 42 HD3 0.22 0.15 0.18 -0.04 3.65 4.16 2crmA20 LYS 43 H 0.04 0.15 0.08 -0.55 8.42 8.13 2crmA20 LYS 43 HA 0.02 0.09 0.34 -0.75 4.32 4.02 2crmA20 LYS 43 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 2crmA20 LYS 43 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 2crmA20 LYS 43 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.38 2crmA20 LYS 43 HG3 0.02 0.05 -0.32 -0.04 1.46 1.16 2crmA20 LYS 43 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2crmA20 LYS 43 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2crmA20 LYS 43 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2crmA20 LYS 43 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2crmA20 ASP 44 H 0.03 0.02 -0.32 -0.55 8.40 7.59 2crmA20 ASP 44 HA 0.03 0.08 0.32 -0.75 4.63 4.30 2crmA20 ASP 44 HB2 0.02 0.14 -0.40 -0.04 2.71 2.43 2crmA20 ASP 44 HB3 0.02 -0.04 -0.10 -0.04 2.70 2.54 2crmA20 ASN 45 H 0.03 0.19 -0.03 -0.55 8.53 8.17 2crmA20 ASN 45 HA 0.03 -0.06 0.31 -0.75 4.76 4.29 2crmA20 ASN 45 HB2 0.02 0.06 -0.18 -0.04 2.88 2.73 2crmA20 ASN 45 HB3 0.03 0.00 0.08 -0.04 2.79 2.86 2crmA20 ASN 45 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 2crmA20 ASN 45 HD22 0.02 0.06 -0.04 -0.04 7.74 7.73 2crmA20 GLY 46 H 0.02 0.05 0.25 -0.55 8.43 8.20 2crmA20 GLY 46 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 2crmA20 GLY 46 HA3 0.01 0.11 0.28 -0.51 4.01 3.90 2crmA20 GLY 47 H 0.01 -0.10 -0.64 -0.55 8.43 7.15 2crmA20 GLY 47 HA2 0.01 0.16 0.42 -0.51 4.01 4.09 2crmA20 GLY 47 HA3 0.00 -0.22 0.34 -0.51 4.01 3.62 2crmA20 ALA 48 H 0.00 0.18 -0.09 -0.55 8.40 7.94 2crmA20 ALA 48 HA -0.00 0.08 0.58 -0.75 4.34 4.25 2crmA20 ALA 48 HB3 -0.01 0.06 0.02 -0.04 1.41 1.45 2crmA20 THR 49 H -0.01 0.23 0.21 -0.55 8.28 8.17 2crmA20 THR 49 HA -0.01 -0.04 0.40 -0.75 4.39 3.99 2crmA20 THR 49 HB -0.01 -0.01 0.18 -0.04 4.32 4.44 2crmA20 THR 49 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 2crmA20 ILE 50 H -0.03 0.06 0.20 -0.55 8.25 7.93 2crmA20 ILE 50 HA -0.15 -0.05 0.28 -0.75 4.18 3.51 2crmA20 ILE 50 HB -0.11 0.04 -0.04 -0.04 1.89 1.74 2crmA20 ILE 50 HG12 0.01 -0.02 0.14 -0.04 1.49 1.58 2crmA20 ILE 50 HG13 0.08 0.04 0.03 -0.04 1.21 1.32 2crmA20 ILE 50 HG23 -0.84 -0.01 -0.13 -0.04 0.93 -0.09 2crmA20 ILE 50 HD13 -0.04 0.02 0.07 -0.04 0.88 0.89 2crmA20 ASN 51 H -0.21 -0.10 0.08 -0.55 8.53 7.75 2crmA20 ASN 51 HA -0.08 0.23 0.94 -0.75 4.76 5.10 2crmA20 ASN 51 HB2 -0.08 0.17 0.16 -0.04 2.88 3.09 2crmA20 ASN 51 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 2crmA20 ASN 51 HD21 -0.04 0.00 0.05 -0.04 7.03 7.01 2crmA20 ASN 51 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.71 2crmA20 LYS 52 H -0.21 -0.06 0.21 -0.55 8.42 7.81 2crmA20 LYS 52 HA -0.09 0.35 0.84 -0.75 4.32 4.67 2crmA20 LYS 52 HB2 -0.09 0.13 -0.05 -0.04 1.87 1.82 2crmA20 LYS 52 HB3 -0.12 -0.06 0.11 -0.04 1.79 1.67 2crmA20 LYS 52 HG2 -0.12 -0.04 -0.25 -0.04 1.46 1.01 2crmA20 LYS 52 HG3 -0.10 0.03 0.08 -0.04 1.46 1.44 2crmA20 LYS 52 HD2 -0.14 -0.03 -0.03 -0.04 1.69 1.46 2crmA20 LYS 52 HD3 -0.14 -0.03 -0.05 -0.04 1.68 1.43 2crmA20 LYS 52 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 2crmA20 LYS 52 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 2crmA20 TYR 53 H 0.09 0.52 0.19 -0.55 8.29 8.54 2crmA20 TYR 53 HA -0.03 0.21 0.98 -0.75 4.56 4.97 2crmA20 TYR 53 HB2 0.31 -0.12 -0.01 -0.04 3.06 3.21 2crmA20 TYR 53 HB3 0.81 0.08 -0.04 -0.04 2.98 3.78 2crmA20 TYR 53 HD2 0.12 0.02 -0.15 -0.04 7.15 7.09 2crmA20 TYR 53 HE2 0.10 0.01 -0.06 -0.04 6.85 6.87 2crmA20 VAL 54 H -0.33 0.42 0.23 -0.55 8.24 8.00 2crmA20 VAL 54 HA -0.04 0.26 1.03 -0.75 4.13 4.62 2crmA20 VAL 54 HB -0.21 -0.10 0.12 -0.04 2.12 1.89 2crmA20 VAL 54 HG13 -1.19 -0.00 0.04 -0.04 0.97 -0.22 2crmA20 VAL 54 HG23 0.05 0.05 -0.01 -0.04 0.95 0.98 2crmA20 VAL 55 H 0.04 0.45 0.40 -0.55 8.24 8.58 2crmA20 VAL 55 HA -0.11 0.27 1.16 -0.75 4.13 4.69 2crmA20 VAL 55 HB 0.05 -0.07 0.07 -0.04 2.12 2.13 2crmA20 VAL 55 HG13 -0.04 0.04 -0.04 -0.04 0.97 0.89 2crmA20 VAL 55 HG23 -0.74 0.02 -0.28 -0.04 0.95 -0.09 2crmA20 GLU 56 H -0.04 0.71 0.39 -0.55 8.60 9.11 2crmA20 GLU 56 HA 0.14 0.20 0.81 -0.75 4.29 4.69 2crmA20 GLU 56 HB2 -0.40 -0.01 0.09 -0.04 2.09 1.73 2crmA20 GLU 56 HB3 0.29 -0.10 0.06 -0.04 1.99 2.20 2crmA20 GLU 56 HG2 -0.29 -0.03 -0.11 -0.04 2.34 1.87 2crmA20 GLU 56 HG3 0.00 0.02 -0.23 -0.04 2.34 2.09 2crmA20 MET 57 H 0.39 0.07 0.22 -0.55 8.47 8.60 2crmA20 MET 57 HA 0.38 0.33 0.77 -0.75 4.52 5.24 2crmA20 MET 57 HB2 0.18 -0.01 -0.31 -0.04 2.15 1.98 2crmA20 MET 57 HB3 0.17 0.01 0.02 -0.04 2.03 2.19 2crmA20 MET 57 HG2 0.17 -0.02 -0.07 -0.04 2.63 2.68 2crmA20 MET 57 HG3 0.25 0.15 0.14 -0.04 2.56 3.06 2crmA20 MET 57 HE3 -0.17 0.01 -0.09 -0.04 2.10 1.81 2crmA20 ALA 58 H 0.29 0.52 0.25 -0.55 8.40 8.91 2crmA20 ALA 58 HA -0.01 0.21 0.94 -0.75 4.34 4.73 2crmA20 ALA 58 HB3 -0.50 -0.01 -0.10 -0.04 1.41 0.76 2crmA20 GLU 59 H -0.06 0.10 0.15 -0.55 8.60 8.24 2crmA20 GLU 59 HA -0.02 0.03 0.51 -0.75 4.29 4.06 2crmA20 GLU 59 HB2 -0.07 0.04 0.25 -0.04 2.09 2.26 2crmA20 GLU 59 HB3 -0.08 -0.00 0.06 -0.04 1.99 1.93 2crmA20 GLU 59 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 2crmA20 GLU 59 HG3 0.03 -0.03 0.10 -0.04 2.34 2.39 2crmA20 GLY 60 H -0.54 0.22 0.30 -0.55 8.43 7.87 2crmA20 GLY 60 HA2 -0.12 -0.04 -0.52 -0.51 4.01 2.82 2crmA20 GLY 60 HA3 -0.13 -0.02 0.18 -0.51 4.01 3.54 2crmA20 SER 61 H -0.01 0.05 0.01 -0.55 8.46 7.96 2crmA20 SER 61 HA -0.06 0.02 0.23 -0.75 4.49 3.92 2crmA20 SER 61 HB2 -0.12 -0.04 0.12 -0.04 3.95 3.86 2crmA20 SER 61 HB3 -0.12 0.05 -0.04 -0.04 3.93 3.78 2crmA20 ASN 62 H -0.07 -0.01 -0.17 -0.55 8.53 7.74 2crmA20 ASN 62 HA -0.08 0.00 0.38 -0.75 4.76 4.30 2crmA20 ASN 62 HB2 -0.07 0.05 0.14 -0.04 2.88 2.96 2crmA20 ASN 62 HB3 -0.06 0.01 0.03 -0.04 2.79 2.72 2crmA20 ASN 62 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 2crmA20 ASN 62 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.67 2crmA20 GLY 63 H -0.15 0.21 0.35 -0.55 8.43 8.30 2crmA20 GLY 63 HA2 -0.24 0.13 0.90 -0.51 4.01 4.29 2crmA20 GLY 63 HA3 -0.42 -0.00 0.20 -0.51 4.01 3.27 2crmA20 ASN 64 H -0.27 0.05 0.16 -0.55 8.53 7.93 2crmA20 ASN 64 HA -0.15 0.23 0.95 -0.75 4.76 5.03 2crmA20 ASN 64 HB2 -0.11 -0.02 0.12 -0.04 2.88 2.82 2crmA20 ASN 64 HB3 -0.09 0.01 -0.01 -0.04 2.79 2.67 2crmA20 ASN 64 HD21 -0.09 0.01 -0.11 -0.04 7.03 6.80 2crmA20 ASN 64 HD22 -0.07 0.00 -0.15 -0.04 7.74 7.49 2crmA20 LYS 65 H -0.23 0.07 0.19 -0.55 8.42 7.89 2crmA20 LYS 65 HA -0.15 0.14 0.82 -0.75 4.32 4.37 2crmA20 LYS 65 HB2 -0.06 -0.03 -0.15 -0.04 1.87 1.59 2crmA20 LYS 65 HB3 -0.05 0.02 0.05 -0.04 1.79 1.77 2crmA20 LYS 65 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 2crmA20 LYS 65 HG3 0.04 0.04 0.08 -0.04 1.46 1.58 2crmA20 LYS 65 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 2crmA20 LYS 65 HD3 -0.01 0.12 0.11 -0.04 1.68 1.85 2crmA20 LYS 65 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2crmA20 LYS 65 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2crmA20 TRP 66 H 0.07 0.12 0.09 -0.55 7.97 7.70 2crmA20 TRP 66 HA 0.01 0.17 0.49 -0.75 4.62 4.53 2crmA20 TRP 66 HB2 -0.06 0.02 -0.01 -0.04 3.23 3.14 2crmA20 TRP 66 HB3 -0.03 -0.08 0.02 -0.04 3.23 3.09 2crmA20 TRP 66 HD1 -0.06 0.02 -0.02 -0.04 7.22 7.12 2crmA20 TRP 66 HE1 -0.04 0.04 -0.12 -0.04 10.20 10.04 2crmA20 TRP 66 HE3 0.01 -0.08 -0.27 -0.04 7.59 7.21 2crmA20 TRP 66 HZ2 -0.02 0.03 -0.14 -0.04 7.44 7.26 2crmA20 TRP 66 HZ3 0.04 0.04 -0.51 -0.04 7.13 6.65 2crmA20 TRP 66 HH2 0.00 -0.02 -0.21 -0.04 7.19 6.91 2crmA20 GLU 67 H 0.30 0.13 0.23 -0.55 8.60 8.72 2crmA20 GLU 67 HA 0.12 0.07 0.77 -0.75 4.29 4.49 2crmA20 GLU 67 HB2 0.08 0.04 -0.18 -0.04 2.09 1.99 2crmA20 GLU 67 HB3 0.10 0.05 0.08 -0.04 1.99 2.18 2crmA20 GLU 67 HG2 0.07 0.10 -0.00 -0.04 2.34 2.46 2crmA20 GLU 67 HG3 0.06 -0.02 0.08 -0.04 2.34 2.42 2crmA20 MET 68 H 0.09 0.11 0.11 -0.55 8.47 8.23 2crmA20 MET 68 HA 0.11 0.08 0.46 -0.75 4.52 4.42 2crmA20 MET 68 HB2 0.08 -0.02 0.11 -0.04 2.15 2.28 2crmA20 MET 68 HB3 0.05 0.03 0.01 -0.04 2.03 2.08 2crmA20 MET 68 HG2 0.03 -0.04 -0.10 -0.04 2.63 2.48 2crmA20 MET 68 HG3 0.09 0.00 -0.00 -0.04 2.56 2.61 2crmA20 MET 68 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 2crmA20 ILE 69 H 0.07 0.18 0.36 -0.55 8.25 8.31 2crmA20 ILE 69 HA 0.05 0.20 0.93 -0.75 4.18 4.61 2crmA20 ILE 69 HB 0.09 -0.02 0.02 -0.04 1.89 1.94 2crmA20 ILE 69 HG12 0.11 0.10 -0.08 -0.04 1.49 1.58 2crmA20 ILE 69 HG13 0.02 -0.09 0.06 -0.04 1.21 1.17 2crmA20 ILE 69 HG23 0.10 0.04 -0.21 -0.04 0.93 0.82 2crmA20 ILE 69 HD13 0.19 -0.01 -0.16 -0.04 0.88 0.86 2crmA20 TYR 70 H 0.03 0.13 0.31 -0.55 8.29 8.21 2crmA20 TYR 70 HA -0.16 0.17 0.78 -0.75 4.56 4.59 2crmA20 TYR 70 HB2 -1.30 0.11 -0.03 -0.04 3.06 1.80 2crmA20 TYR 70 HB3 -0.60 -0.03 0.02 -0.04 2.98 2.33 2crmA20 TYR 70 HD2 0.09 -0.03 -0.04 -0.04 7.15 7.12 2crmA20 TYR 70 HE2 0.30 0.09 -0.02 -0.04 6.85 7.18 2crmA20 SER 71 H -0.59 0.30 0.19 -0.55 8.46 7.80 2crmA20 SER 71 HA -0.35 0.16 0.68 -0.75 4.49 4.23 2crmA20 SER 71 HB2 -0.16 0.01 -0.02 -0.04 3.95 3.75 2crmA20 SER 71 HB3 -0.14 0.03 -0.10 -0.04 3.93 3.69 2crmA20 GLY 72 H -0.17 0.20 0.05 -0.55 8.43 7.97 2crmA20 GLY 72 HA2 -0.10 0.09 0.33 -0.51 4.01 3.82 2crmA20 GLY 72 HA3 -0.15 0.09 0.58 -0.51 4.01 4.03 2crmA20 ALA 73 H 0.04 0.22 0.05 -0.55 8.40 8.16 2crmA20 ALA 73 HA 0.11 0.11 0.89 -0.75 4.34 4.70 2crmA20 ALA 73 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 2crmA20 THR 74 H 0.29 0.21 -0.16 -0.55 8.28 8.07 2crmA20 THR 74 HA 0.05 0.08 0.52 -0.75 4.39 4.28 2crmA20 THR 74 HB 0.21 0.00 -0.00 -0.04 4.32 4.49 2crmA20 THR 74 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.09 2crmA20 ARG 75 H -0.21 0.19 0.03 -0.55 8.46 7.91 2crmA20 ARG 75 HA -1.49 0.12 0.52 -0.75 4.34 2.73 2crmA20 ARG 75 HB2 -0.67 -0.01 0.19 -0.04 1.90 1.37 2crmA20 ARG 75 HB3 -1.84 0.19 0.26 -0.04 1.80 0.37 2crmA20 ARG 75 HG2 -0.97 -0.03 -0.03 -0.04 1.67 0.60 2crmA20 ARG 75 HG3 -0.22 -0.12 0.02 -0.04 1.67 1.30 2crmA20 ARG 75 HD2 -0.38 0.39 -0.02 -0.04 3.22 3.17 2crmA20 ARG 75 HD3 -0.25 -0.09 -0.05 -0.04 3.22 2.79 2crmA20 GLU 76 H -0.53 0.60 -0.49 -0.55 8.60 7.64 2crmA20 GLU 76 HA -0.54 0.25 0.52 -0.75 4.29 3.77 2crmA20 GLU 76 HB2 -0.32 0.12 -0.01 -0.04 2.09 1.84 2crmA20 GLU 76 HB3 -0.26 -0.10 -0.25 -0.04 1.99 1.34 2crmA20 GLU 76 HG2 -0.14 -0.05 -0.21 -0.04 2.34 1.89 2crmA20 GLU 76 HG3 -0.17 0.03 -0.33 -0.04 2.34 1.83 2crmA20 HIS 77 H -0.10 0.56 0.23 -0.55 8.41 8.55 2crmA20 HIS 77 HA -0.41 0.18 0.91 -0.75 4.63 4.56 2crmA20 HIS 77 HB2 -2.43 0.03 -0.04 -0.04 3.26 0.79 2crmA20 HIS 77 HB3 -0.34 0.02 0.01 -0.04 3.20 2.85 2crmA20 HIS 77 HD2 0.05 -0.02 -0.27 -0.04 6.97 6.69 2crmA20 HIS 77 HE1 0.08 0.01 0.06 -0.04 7.75 7.86 2crmA20 LEU 78 H -0.64 0.19 0.12 -0.55 8.37 7.49 2crmA20 LEU 78 HA -0.33 0.16 0.88 -0.75 4.35 4.30 2crmA20 LEU 78 HB2 -0.19 0.01 -0.07 -0.04 1.64 1.34 2crmA20 LEU 78 HB3 -0.23 0.00 0.14 -0.04 1.64 1.51 2crmA20 LEU 78 HG -0.21 -0.04 -0.35 -0.04 1.64 1.00 2crmA20 LEU 78 HD13 -0.19 0.03 -0.38 -0.04 0.93 0.34 2crmA20 LEU 78 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.67 2crmA20 CYS 79 H -0.35 0.68 0.28 -0.55 8.50 8.57 2crmA20 CYS 79 HA -0.11 0.12 0.63 -0.75 4.58 4.47 2crmA20 CYS 79 HB2 -0.90 0.00 0.18 -0.04 2.97 2.22 2crmA20 CYS 79 HB3 -0.30 0.06 0.01 -0.04 2.97 2.69 2crmA20 ASP 80 H -0.12 0.29 0.13 -0.55 8.40 8.15 2crmA20 ASP 80 HA -0.16 0.13 0.72 -0.75 4.63 4.56 2crmA20 ASP 80 HB2 -0.04 0.06 0.08 -0.04 2.71 2.77 2crmA20 ASP 80 HB3 -0.02 -0.05 0.14 -0.04 2.70 2.73 2crmA20 ARG 81 H 0.02 0.14 0.20 -0.55 8.46 8.27 2crmA20 ARG 81 HA -0.01 0.02 0.37 -0.75 4.34 3.96 2crmA20 ARG 81 HB2 -0.02 0.24 0.04 -0.04 1.90 2.11 2crmA20 ARG 81 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.92 2crmA20 ARG 81 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2crmA20 ARG 81 HG3 0.00 -0.06 -0.20 -0.04 1.67 1.37 2crmA20 ARG 81 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2crmA20 ARG 81 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 2crmA20 LEU 82 H 0.01 0.17 -0.04 -0.55 8.37 7.96 2crmA20 LEU 82 HA -0.16 0.22 0.77 -0.75 4.35 4.43 2crmA20 LEU 82 HB2 -0.04 -0.13 -0.22 -0.04 1.64 1.21 2crmA20 LEU 82 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.44 2crmA20 LEU 82 HG -0.32 0.01 -0.59 -0.04 1.64 0.70 2crmA20 LEU 82 HD13 -0.75 -0.06 -0.16 -0.04 0.93 -0.07 2crmA20 LEU 82 HD23 -0.53 0.02 -0.23 -0.04 0.89 0.11 2crmA20 ASN 83 H 0.24 0.16 0.06 -0.55 8.53 8.44 2crmA20 ASN 83 HA 0.06 0.22 0.84 -0.75 4.76 5.13 2crmA20 ASN 83 HB2 0.29 -0.04 0.08 -0.04 2.88 3.16 2crmA20 ASN 83 HB3 0.10 0.05 -0.15 -0.04 2.79 2.75 2crmA20 ASN 83 HD21 0.05 -0.00 -0.06 -0.04 7.03 6.97 2crmA20 ASN 83 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 2crmA20 PRO 84 HA 0.11 0.12 0.30 -0.51 4.44 4.46 2crmA20 PRO 84 HB2 0.07 -0.09 -0.02 -0.04 2.28 2.19 2crmA20 PRO 84 HB3 0.13 0.07 -0.10 -0.04 2.02 2.09 2crmA20 PRO 84 HG2 0.05 0.01 0.12 -0.04 2.03 2.17 2crmA20 PRO 84 HG3 0.11 0.00 0.05 -0.04 2.03 2.15 2crmA20 PRO 84 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 2crmA20 PRO 84 HD3 0.08 0.22 0.11 -0.04 3.65 4.01 2crmA20 GLY 85 H 0.04 0.17 0.12 -0.55 8.43 8.22 2crmA20 GLY 85 HA2 -0.04 0.09 0.38 -0.51 4.01 3.93 2crmA20 GLY 85 HA3 -0.01 0.09 0.79 -0.51 4.01 4.37 2crmA20 CYS 86 H -0.01 0.14 0.29 -0.55 8.50 8.38 2crmA20 CYS 86 HA -0.16 0.09 0.65 -0.75 4.58 4.40 2crmA20 CYS 86 HB2 0.06 0.12 -0.06 -0.04 2.97 3.05 2crmA20 CYS 86 HB3 -0.11 -0.06 0.15 -0.04 2.97 2.91 2crmA20 PHE 87 H -0.04 0.08 0.20 -0.55 8.34 8.03 2crmA20 PHE 87 HA 0.06 0.27 0.75 -0.75 4.62 4.94 2crmA20 PHE 87 HB2 -0.07 -0.05 0.16 -0.04 3.15 3.15 2crmA20 PHE 87 HB3 -0.02 -0.07 0.08 -0.04 3.06 3.01 2crmA20 PHE 87 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.18 2crmA20 PHE 87 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 2crmA20 PHE 87 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 2crmA20 TYR 88 H 0.36 0.14 0.11 -0.55 8.29 8.34 2crmA20 TYR 88 HA 0.14 0.00 0.60 -0.75 4.56 4.55 2crmA20 TYR 88 HB2 0.24 0.06 -0.09 -0.04 3.06 3.23 2crmA20 TYR 88 HB3 0.23 0.07 -0.02 -0.04 2.98 3.21 2crmA20 TYR 88 HD2 0.14 0.13 -0.02 -0.04 7.15 7.36 2crmA20 TYR 88 HE2 0.07 -0.07 0.03 -0.04 6.85 6.83 2crmA20 ARG 89 H 0.22 0.32 0.00 -0.55 8.46 8.45 2crmA20 ARG 89 HA 0.21 0.21 0.64 -0.75 4.34 4.65 2crmA20 ARG 89 HB2 0.15 0.00 -0.07 -0.04 1.90 1.93 2crmA20 ARG 89 HB3 0.39 -0.04 -0.09 -0.04 1.80 2.01 2crmA20 ARG 89 HG2 0.06 -0.20 -0.52 -0.04 1.67 0.97 2crmA20 ARG 89 HG3 0.01 0.26 -0.12 -0.04 1.67 1.78 2crmA20 ARG 89 HD2 0.10 0.03 -0.08 -0.04 3.22 3.23 2crmA20 ARG 89 HD3 0.12 -0.02 -0.19 -0.04 3.22 3.09 2crmA20 LEU 90 H 0.22 0.04 0.23 -0.55 8.37 8.32 2crmA20 LEU 90 HA 0.27 0.17 0.64 -0.75 4.35 4.68 2crmA20 LEU 90 HB2 0.15 -0.03 0.06 -0.04 1.64 1.78 2crmA20 LEU 90 HB3 0.14 0.05 0.06 -0.04 1.64 1.85 2crmA20 LEU 90 HG 0.27 0.18 -0.10 -0.04 1.64 1.95 2crmA20 LEU 90 HD13 0.29 0.01 -0.39 -0.04 0.93 0.80 2crmA20 LEU 90 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.03 2crmA20 ARG 91 H -0.11 0.22 0.17 -0.55 8.46 8.19 2crmA20 ARG 91 HA -0.16 0.34 0.91 -0.75 4.34 4.69 2crmA20 ARG 91 HB2 -0.72 -0.14 -0.03 -0.04 1.90 0.97 2crmA20 ARG 91 HB3 -0.36 0.12 0.03 -0.04 1.80 1.55 2crmA20 ARG 91 HG2 -0.19 0.28 -0.34 -0.04 1.67 1.38 2crmA20 ARG 91 HG3 -0.42 -0.24 -0.57 -0.04 1.67 0.41 2crmA20 ARG 91 HD2 -0.39 -0.06 -0.19 -0.04 3.22 2.55 2crmA20 ARG 91 HD3 -1.32 -0.07 -0.16 -0.04 3.22 1.63 2crmA20 VAL 92 H -0.21 0.26 0.19 -0.55 8.24 7.93 2crmA20 VAL 92 HA -0.36 0.24 1.10 -0.75 4.13 4.35 2crmA20 VAL 92 HB -0.49 0.05 0.04 -0.04 2.12 1.68 2crmA20 VAL 92 HG13 -1.38 -0.01 -0.15 -0.04 0.97 -0.60 2crmA20 VAL 92 HG23 -1.52 -0.01 -0.18 -0.04 0.95 -0.80 2crmA20 TYR 93 H -0.21 0.68 0.34 -0.55 8.29 8.55 2crmA20 TYR 93 HA -0.09 0.13 0.79 -0.75 4.56 4.64 2crmA20 TYR 93 HB2 -0.10 0.09 0.00 -0.04 3.06 3.02 2crmA20 TYR 93 HB3 -0.17 -0.00 -0.20 -0.04 2.98 2.56 2crmA20 TYR 93 HD2 -0.16 -0.01 -0.15 -0.04 7.15 6.80 2crmA20 TYR 93 HE2 -0.09 -0.03 -0.28 -0.04 6.85 6.41 2crmA20 CYS 94 H 0.06 0.20 0.22 -0.55 8.50 8.43 2crmA20 CYS 94 HA -0.19 0.38 1.12 -0.75 4.58 5.13 2crmA20 CYS 94 HB2 -0.29 -0.13 0.09 -0.04 2.97 2.60 2crmA20 CYS 94 HB3 -0.04 0.03 0.07 -0.04 2.97 2.98 2crmA20 ILE 95 H -0.19 0.38 0.29 -0.55 8.25 8.18 2crmA20 ILE 95 HA -0.03 0.30 0.73 -0.75 4.18 4.43 2crmA20 ILE 95 HB -0.10 -0.04 0.20 -0.04 1.89 1.92 2crmA20 ILE 95 HG12 0.00 0.01 -0.10 -0.04 1.49 1.37 2crmA20 ILE 95 HG13 0.01 0.06 -0.30 -0.04 1.21 0.93 2crmA20 ILE 95 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2crmA20 ILE 95 HD13 -0.33 0.04 -0.07 -0.04 0.88 0.47 2crmA20 SER 96 H -0.04 0.39 0.00 -0.55 8.46 8.26 2crmA20 SER 96 HA -0.05 0.13 0.67 -0.75 4.49 4.49 2crmA20 SER 96 HB2 -0.02 0.07 -0.04 -0.04 3.95 3.92 2crmA20 SER 96 HB3 -0.03 -0.01 -0.25 -0.04 3.93 3.60 2crmA20 ASP 97 H -0.02 0.20 0.07 -0.55 8.40 8.09 2crmA20 ASP 97 HA -0.00 0.03 0.30 -0.75 4.63 4.19 2crmA20 ASP 97 HB2 0.01 0.03 0.11 -0.04 2.71 2.83 2crmA20 ASP 97 HB3 -0.00 -0.06 -0.02 -0.04 2.70 2.58 2crmA20 GLY 98 H -0.01 0.01 -0.54 -0.55 8.43 7.33 2crmA20 GLY 98 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2crmA20 GLY 98 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2crmA20 GLY 99 H -0.00 0.17 -0.35 -0.55 8.43 7.70 2crmA20 GLY 99 HA2 0.03 -0.04 0.44 -0.51 4.01 3.93 2crmA20 GLY 99 HA3 0.02 0.10 0.24 -0.51 4.01 3.86 2crmA20 GLN 100 H 0.04 0.13 0.11 -0.55 8.47 8.20 2crmA20 GLN 100 HA 0.04 0.33 0.99 -0.75 4.36 4.97 2crmA20 GLN 100 HB2 0.25 0.06 -0.04 -0.04 2.15 2.38 2crmA20 GLN 100 HB3 0.15 -0.09 -0.04 -0.04 2.02 2.00 2crmA20 GLN 100 HG2 0.07 -0.03 -0.07 -0.04 2.40 2.33 2crmA20 GLN 100 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 2crmA20 GLN 100 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.78 2crmA20 GLN 100 HE22 -0.06 -0.05 -0.26 -0.04 7.69 7.29 2crmA20 SER 101 H 0.04 0.21 0.20 -0.55 8.46 8.37 2crmA20 SER 101 HA -0.00 0.17 0.80 -0.75 4.49 4.71 2crmA20 SER 101 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.85 2crmA20 SER 101 HB3 0.01 0.05 -0.14 -0.04 3.93 3.82 2crmA20 ALA 102 H -0.01 0.08 0.11 -0.55 8.40 8.03 2crmA20 ALA 102 HA -0.05 -0.03 0.34 -0.75 4.34 3.84 2crmA20 ALA 102 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2crmA20 VAL 103 H -0.11 0.01 0.14 -0.55 8.24 7.73 2crmA20 VAL 103 HA -0.09 0.19 0.61 -0.75 4.13 4.08 2crmA20 VAL 103 HB -0.32 0.04 -0.02 -0.04 2.12 1.79 2crmA20 VAL 103 HG13 -0.42 -0.01 -0.09 -0.04 0.97 0.41 2crmA20 VAL 103 HG23 -0.23 -0.02 -0.09 -0.04 0.95 0.57 2crmA20 SER 104 H -0.12 0.29 0.23 -0.55 8.46 8.32 2crmA20 SER 104 HA -0.04 0.08 0.68 -0.75 4.49 4.46 2crmA20 SER 104 HB2 -0.03 -0.07 0.04 -0.04 3.95 3.85 2crmA20 SER 104 HB3 -0.04 0.12 0.04 -0.04 3.93 4.00 2crmA20 GLU 105 H -0.02 0.07 0.15 -0.55 8.60 8.26 2crmA20 GLU 105 HA -0.01 -0.01 0.32 -0.75 4.29 3.83 2crmA20 GLU 105 HB2 0.00 -0.03 0.10 -0.04 2.09 2.11 2crmA20 GLU 105 HB3 0.01 0.09 0.07 -0.04 1.99 2.13 2crmA20 GLU 105 HG2 0.00 -0.00 0.09 -0.04 2.34 2.39 2crmA20 GLU 105 HG3 -0.00 -0.01 0.13 -0.04 2.34 2.41 2crmA20 SER 106 H 0.03 0.02 0.16 -0.55 8.46 8.13 2crmA20 SER 106 HA 0.03 0.38 0.64 -0.75 4.49 4.79 2crmA20 SER 106 HB2 0.11 -0.03 0.05 -0.04 3.95 4.04 2crmA20 SER 106 HB3 0.21 -0.12 -0.01 -0.04 3.93 3.97 2crmA20 LEU 107 H 0.09 0.44 0.41 -0.55 8.37 8.77 2crmA20 LEU 107 HA 0.05 0.12 0.84 -0.75 4.35 4.60 2crmA20 LEU 107 HB2 0.05 0.22 0.07 -0.04 1.64 1.94 2crmA20 LEU 107 HB3 0.09 -0.06 0.20 -0.04 1.64 1.83 2crmA20 LEU 107 HG 0.03 -0.07 -0.36 -0.04 1.64 1.21 2crmA20 LEU 107 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.77 2crmA20 LEU 107 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 2crmA20 LEU 108 H 0.04 0.21 0.12 -0.55 8.37 8.21 2crmA20 LEU 108 HA 0.13 0.23 0.74 -0.75 4.35 4.69 2crmA20 LEU 108 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.60 2crmA20 LEU 108 HB3 0.03 0.01 0.17 -0.04 1.64 1.82 2crmA20 LEU 108 HG 0.23 0.01 -0.22 -0.04 1.64 1.62 2crmA20 LEU 108 HD13 -0.22 -0.05 -0.08 -0.04 0.93 0.54 2crmA20 LEU 108 HD23 -0.24 0.00 -0.03 -0.04 0.89 0.59 2crmA20 VAL 109 H 0.18 0.42 0.23 -0.55 8.24 8.52 2crmA20 VAL 109 HA 0.02 0.14 0.93 -0.75 4.13 4.46 2crmA20 VAL 109 HB -0.19 0.04 0.03 -0.04 2.12 1.96 2crmA20 VAL 109 HG13 -0.50 0.00 -0.28 -0.04 0.97 0.15 2crmA20 VAL 109 HG23 -0.22 -0.00 -0.37 -0.04 0.95 0.32 2crmA20 GLN 110 H 0.06 0.17 0.09 -0.55 8.47 8.24 2crmA20 GLN 110 HA -0.02 0.36 0.94 -0.75 4.36 4.89 2crmA20 GLN 110 HB2 -0.09 -0.07 -0.01 -0.04 2.15 1.94 2crmA20 GLN 110 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 2crmA20 GLN 110 HG2 -0.19 0.09 -0.15 -0.04 2.40 2.11 2crmA20 GLN 110 HG3 -0.53 0.05 -0.14 -0.04 2.39 1.74 2crmA20 GLN 110 HE21 -0.88 -0.02 -0.19 -0.04 6.97 5.83 2crmA20 GLN 110 HE22 -0.45 -0.01 -0.08 -0.04 7.69 7.11 2crmA20 THR 111 H 0.08 0.33 0.30 -0.55 8.28 8.44 2crmA20 THR 111 HA 0.11 0.18 0.53 -0.75 4.39 4.45 2crmA20 THR 111 HB 0.12 0.34 0.11 -0.04 4.32 4.85 2crmA20 THR 111 HG23 0.27 -0.01 -0.12 -0.04 1.22 1.32 2crmA20 PRO 112 HA 0.00 0.01 0.45 -0.51 4.44 4.39 2crmA20 PRO 112 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 2crmA20 PRO 112 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2crmA20 PRO 112 HG2 0.03 -0.11 -0.03 -0.04 2.03 1.88 2crmA20 PRO 112 HG3 0.03 0.14 -0.03 -0.04 2.03 2.13 2crmA20 PRO 112 HD2 0.09 0.37 0.25 -0.04 3.68 4.35 2crmA20 PRO 112 HD3 0.06 0.12 0.17 -0.04 3.65 3.96 2crmA20 ALA 113 H -0.00 0.13 0.19 -0.55 8.40 8.17 2crmA20 ALA 113 HA 0.02 0.05 0.16 -0.75 4.34 3.82 2crmA20 ALA 113 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2crmA20 VAL 114 H 0.03 0.16 0.11 -0.55 8.24 7.99 2crmA20 VAL 114 HA 0.01 0.12 0.59 -0.75 4.13 4.09 2crmA20 VAL 114 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 2crmA20 VAL 114 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 2crmA20 VAL 114 HG23 0.03 -0.01 0.16 -0.04 0.95 1.09 2crmA20 SER 115 H 0.00 0.52 0.11 -0.55 8.46 8.54 2crmA20 SER 115 HA 0.00 0.04 0.50 -0.75 4.49 4.28 2crmA20 SER 115 HB2 0.00 0.10 -0.27 -0.04 3.95 3.74 2crmA20 SER 115 HB3 -0.00 0.00 -0.20 -0.04 3.93 3.69 2crmA20 GLY 116 H -0.00 0.04 0.10 -0.55 8.43 8.02 2crmA20 GLY 116 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 2crmA20 GLY 116 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 2crmA20 PRO 117 HA -0.00 -0.03 0.47 -0.51 4.44 4.37 2crmA20 PRO 117 HB2 -0.00 0.14 -0.01 -0.04 2.28 2.38 2crmA20 PRO 117 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 2crmA20 PRO 117 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2crmA20 PRO 117 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.07 2crmA20 PRO 117 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2crmA20 PRO 117 HD3 -0.00 0.06 0.18 -0.04 3.65 3.85 2crmA20 SER 118 H -0.00 0.01 0.17 -0.55 8.46 8.09 2crmA20 SER 118 HA -0.00 0.09 0.40 -0.75 4.49 4.22 2crmA20 SER 118 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2crmA20 SER 118 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.94 2crmA20 SER 119 H -0.00 0.07 0.17 -0.55 8.46 8.15 2crmA20 SER 119 HA -0.00 0.08 0.42 -0.75 4.49 4.23 2crmA20 SER 119 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.05 2crmA20 SER 119 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.84 2crmA20 GLY 120 H -0.00 0.12 0.08 -0.55 8.43 8.09 2crmA20 GLY 120 HA2 -0.00 0.26 0.74 -0.51 4.01 4.50 2crmA20 GLY 120 HA3 0.00 0.05 0.17 -0.51 4.01 3.72