============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 24 0.900 -12.765 -0.785 -8.982 -99.200 -91.000 HIS 27 0.900 -12.068 -13.480 -11.233 -99.200 -91.000 PHE 36 1.000 0.872 9.069 -7.039 -99.200 -91.000 TRP 48 1.040 4.176 -0.652 1.957 -99.200 -91.000 TRP6 48 1.020 1.972 -0.099 1.323 -99.200 -91.000 TRP 50 1.040 -1.092 -7.281 6.357 -99.200 -91.000 TRP6 50 1.020 0.899 -6.909 5.145 -99.200 -91.000 TYR 63 0.840 0.990 -9.702 1.528 -99.200 -91.000 PHE 88 1.000 -10.007 -7.863 -2.884 -99.200 -91.000 TYR 92 0.840 -3.566 -4.462 2.033 -99.200 -91.000 TRP 97 1.040 9.564 5.006 11.510 -99.200 -91.000 TRP6 97 1.020 8.646 2.982 10.718 -99.200 -91.000 PHE 100 1.000 13.075 17.381 8.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cryA16 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.60 2cryA16 GLY 1 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.61 2cryA16 SER 2 H -0.00 0.12 0.07 -0.55 8.46 8.10 2cryA16 SER 2 HA -0.00 0.17 0.94 -0.75 4.49 4.84 2cryA16 SER 2 HB2 -0.00 0.00 0.00 -0.04 3.95 3.91 2cryA16 SER 2 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 2cryA16 SER 3 H -0.00 0.20 0.14 -0.55 8.46 8.25 2cryA16 SER 3 HA -0.00 0.09 0.72 -0.75 4.49 4.55 2cryA16 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.03 2cryA16 SER 3 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2cryA16 GLY 4 H -0.00 0.11 0.03 -0.55 8.43 8.02 2cryA16 GLY 4 HA2 -0.00 0.20 0.71 -0.51 4.01 4.41 2cryA16 GLY 4 HA3 -0.00 0.00 0.33 -0.51 4.01 3.83 2cryA16 SER 5 H -0.00 0.15 0.14 -0.55 8.46 8.21 2cryA16 SER 5 HA -0.00 0.05 0.34 -0.75 4.49 4.12 2cryA16 SER 5 HB2 -0.00 0.05 -0.23 -0.04 3.95 3.74 2cryA16 SER 5 HB3 -0.00 0.01 0.23 -0.04 3.93 4.14 2cryA16 SER 6 H -0.00 0.05 -0.34 -0.55 8.46 7.62 2cryA16 SER 6 HA 0.00 0.12 0.95 -0.75 4.49 4.80 2cryA16 SER 6 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 2cryA16 SER 6 HB3 0.00 0.15 -0.10 -0.04 3.93 3.94 2cryA16 GLY 7 H 0.00 0.10 0.07 -0.55 8.43 8.06 2cryA16 GLY 7 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2cryA16 GLY 7 HA3 0.00 0.12 0.35 -0.51 4.01 3.97 2cryA16 THR 8 H 0.00 0.09 0.09 -0.55 8.28 7.92 2cryA16 THR 8 HA -0.00 0.05 0.49 -0.75 4.39 4.17 2cryA16 THR 8 HB -0.00 0.09 -0.01 -0.04 4.32 4.36 2cryA16 THR 8 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2cryA16 LEU 9 H -0.00 0.14 0.21 -0.55 8.37 8.17 2cryA16 LEU 9 HA -0.00 0.08 0.56 -0.75 4.35 4.23 2cryA16 LEU 9 HB2 -0.01 0.02 -0.06 -0.04 1.64 1.56 2cryA16 LEU 9 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 2cryA16 LEU 9 HG -0.00 -0.04 0.16 -0.04 1.64 1.71 2cryA16 LEU 9 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2cryA16 LEU 9 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 2cryA16 THR 10 H -0.00 0.21 0.22 -0.55 8.28 8.16 2cryA16 THR 10 HA -0.01 0.17 0.81 -0.75 4.39 4.61 2cryA16 THR 10 HB -0.00 0.04 -0.20 -0.04 4.32 4.12 2cryA16 THR 10 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 2cryA16 VAL 11 H -0.02 0.26 0.15 -0.55 8.24 8.08 2cryA16 VAL 11 HA -0.03 0.10 0.88 -0.75 4.13 4.32 2cryA16 VAL 11 HB -0.05 0.08 0.04 -0.04 2.12 2.16 2cryA16 VAL 11 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.59 2cryA16 VAL 11 HG23 -0.04 -0.00 0.00 -0.04 0.95 0.87 2cryA16 ASN 12 H -0.06 0.08 0.18 -0.55 8.53 8.18 2cryA16 ASN 12 HA -0.14 0.60 1.07 -0.75 4.76 5.54 2cryA16 ASN 12 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.82 2cryA16 ASN 12 HB3 -0.03 0.02 0.25 -0.04 2.79 3.00 2cryA16 ASN 12 HD21 0.00 0.18 -0.23 -0.04 7.03 6.95 2cryA16 ASN 12 HD22 0.02 -0.05 -0.20 -0.04 7.74 7.47 2cryA16 GLY 13 H -0.84 0.29 0.27 -0.55 8.43 7.60 2cryA16 GLY 13 HA2 -1.54 -0.05 0.28 -0.51 4.01 2.19 2cryA16 GLY 13 HA3 -0.49 0.18 0.71 -0.51 4.01 3.90 2cryA16 PRO 14 HA 0.06 -0.10 0.35 -0.51 4.44 4.24 2cryA16 PRO 14 HB2 -0.03 0.16 -0.06 -0.04 2.28 2.31 2cryA16 PRO 14 HB3 0.05 -0.06 0.01 -0.04 2.02 1.97 2cryA16 PRO 14 HG2 -0.07 0.06 -0.07 -0.04 2.03 1.91 2cryA16 PRO 14 HG3 -0.02 0.05 0.02 -0.04 2.03 2.03 2cryA16 PRO 14 HD2 -0.19 0.17 0.17 -0.04 3.68 3.79 2cryA16 PRO 14 HD3 -0.11 0.11 0.13 -0.04 3.65 3.74 2cryA16 PRO 15 HA -0.04 0.06 0.36 -0.51 4.44 4.31 2cryA16 PRO 15 HB2 -0.08 0.03 -0.16 -0.04 2.28 2.03 2cryA16 PRO 15 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.97 2cryA16 PRO 15 HG2 -0.11 -0.01 -0.16 -0.04 2.03 1.72 2cryA16 PRO 15 HG3 -0.06 -0.03 -0.15 -0.04 2.03 1.75 2cryA16 PRO 15 HD2 -0.01 0.07 -0.01 -0.04 3.68 3.70 2cryA16 PRO 15 HD3 0.05 0.05 0.01 -0.04 3.65 3.71 2cryA16 ILE 16 H -0.04 0.18 -0.06 -0.55 8.25 7.77 2cryA16 ILE 16 HA -0.05 0.17 0.80 -0.75 4.18 4.35 2cryA16 ILE 16 HB -0.03 0.10 -0.01 -0.04 1.89 1.90 2cryA16 ILE 16 HG12 -0.05 -0.02 -0.14 -0.04 1.49 1.24 2cryA16 ILE 16 HG13 -0.06 0.08 -0.43 -0.04 1.21 0.75 2cryA16 ILE 16 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2cryA16 ILE 16 HD13 -0.06 0.04 -0.06 -0.04 0.88 0.76 2cryA16 ILE 17 H -0.05 0.26 -0.02 -0.55 8.25 7.89 2cryA16 ILE 17 HA 0.00 0.12 0.90 -0.75 4.18 4.45 2cryA16 ILE 17 HB -0.07 0.03 -0.02 -0.04 1.89 1.79 2cryA16 ILE 17 HG12 -0.07 -0.01 -0.27 -0.04 1.49 1.09 2cryA16 ILE 17 HG13 -0.08 -0.11 -0.63 -0.04 1.21 0.35 2cryA16 ILE 17 HG23 -0.03 -0.01 -0.29 -0.04 0.93 0.56 2cryA16 ILE 17 HD13 -0.18 0.00 -0.27 -0.04 0.88 0.40 2cryA16 SER 18 H 0.04 0.30 0.10 -0.55 8.46 8.35 2cryA16 SER 18 HA 0.01 0.07 0.43 -0.75 4.49 4.25 2cryA16 SER 18 HB2 0.05 0.02 0.13 -0.04 3.95 4.12 2cryA16 SER 18 HB3 0.09 -0.04 0.24 -0.04 3.93 4.18 2cryA16 SER 19 H 0.07 0.25 0.14 -0.55 8.46 8.37 2cryA16 SER 19 HA 0.01 0.18 0.40 -0.75 4.49 4.33 2cryA16 SER 19 HB2 -0.03 -0.00 -0.15 -0.04 3.95 3.72 2cryA16 SER 19 HB3 -0.04 -0.28 0.17 -0.04 3.93 3.74 2cryA16 THR 20 H 0.00 0.08 0.19 -0.55 8.28 8.00 2cryA16 THR 20 HA 0.04 0.24 1.12 -0.75 4.39 5.05 2cryA16 THR 20 HB 0.11 0.01 -0.19 -0.04 4.32 4.20 2cryA16 THR 20 HG23 0.22 -0.01 -0.28 -0.04 1.22 1.10 2cryA16 GLN 21 H -0.06 -0.08 0.15 -0.55 8.47 7.94 2cryA16 GLN 21 HA -0.09 0.02 0.36 -0.75 4.36 3.90 2cryA16 GLN 21 HB2 -0.31 0.06 -0.39 -0.04 2.15 1.47 2cryA16 GLN 21 HB3 -0.18 0.04 0.24 -0.04 2.02 2.09 2cryA16 GLN 21 HG2 -0.16 -0.08 -0.04 -0.04 2.40 2.08 2cryA16 GLN 21 HG3 -0.21 0.01 -0.03 -0.04 2.39 2.11 2cryA16 GLN 21 HE21 -0.11 0.00 0.05 -0.04 6.97 6.87 2cryA16 GLN 21 HE22 -0.08 -0.01 0.02 -0.04 7.69 7.58 2cryA16 THR 22 H -0.02 -0.10 -0.22 -0.55 8.28 7.39 2cryA16 THR 22 HA -0.03 0.05 0.31 -0.75 4.39 3.96 2cryA16 THR 22 HB 0.00 0.02 0.17 -0.04 4.32 4.47 2cryA16 THR 22 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 2cryA16 GLN 23 H -0.03 0.12 0.19 -0.55 8.47 8.20 2cryA16 GLN 23 HA -0.15 0.27 0.90 -0.75 4.36 4.63 2cryA16 GLN 23 HB2 -0.04 -0.05 0.13 -0.04 2.15 2.15 2cryA16 GLN 23 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 2cryA16 GLN 23 HG2 0.01 -0.00 -0.45 -0.04 2.40 1.91 2cryA16 GLN 23 HG3 -0.01 0.01 -0.05 -0.04 2.39 2.30 2cryA16 GLN 23 HE21 -0.03 0.87 0.29 -0.04 6.97 8.05 2cryA16 GLN 23 HE22 -0.02 -0.05 0.06 -0.04 7.69 7.63 2cryA16 HIS 24 H -0.03 0.14 0.08 -0.55 8.41 8.05 2cryA16 HIS 24 HA -0.06 0.29 0.63 -0.75 4.63 4.74 2cryA16 HIS 24 HB2 -0.04 -0.02 0.19 -0.04 3.26 3.35 2cryA16 HIS 24 HB3 -0.07 -0.05 0.08 -0.04 3.20 3.12 2cryA16 HIS 24 HD2 -0.04 0.01 0.03 -0.04 6.97 6.93 2cryA16 HIS 24 HE1 -0.05 0.06 -0.09 -0.04 7.75 7.62 2cryA16 ALA 25 H 0.07 0.47 0.19 -0.55 8.40 8.57 2cryA16 ALA 25 HA 0.08 -0.04 0.32 -0.75 4.34 3.94 2cryA16 ALA 25 HB3 0.31 0.02 -0.02 -0.04 1.41 1.68 2cryA16 LEU 26 H 0.06 0.09 0.15 -0.55 8.37 8.12 2cryA16 LEU 26 HA -0.06 0.20 0.90 -0.75 4.35 4.64 2cryA16 LEU 26 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 2cryA16 LEU 26 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2cryA16 LEU 26 HG -0.04 0.16 -0.11 -0.04 1.64 1.61 2cryA16 LEU 26 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2cryA16 LEU 26 HD23 -0.19 -0.02 0.05 -0.04 0.89 0.69 2cryA16 HIS 27 H -0.22 0.20 0.08 -0.55 8.41 7.92 2cryA16 HIS 27 HA 0.05 0.17 0.55 -0.75 4.63 4.65 2cryA16 HIS 27 HB2 0.03 0.04 0.21 -0.04 3.26 3.50 2cryA16 HIS 27 HB3 0.05 -0.00 0.11 -0.04 3.20 3.32 2cryA16 HIS 27 HD2 0.02 0.01 0.05 -0.04 6.97 7.00 2cryA16 HIS 27 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2cryA16 GLY 28 H 0.12 0.28 -0.85 -0.55 8.43 7.44 2cryA16 GLY 28 HA2 0.05 0.12 0.44 -0.51 4.01 4.11 2cryA16 GLY 28 HA3 0.11 0.03 0.31 -0.51 4.01 3.95 2cryA16 GLU 29 H 0.04 0.33 0.18 -0.55 8.60 8.60 2cryA16 GLU 29 HA 0.00 0.10 0.42 -0.75 4.29 4.06 2cryA16 GLU 29 HB2 0.01 -0.03 0.14 -0.04 2.09 2.16 2cryA16 GLU 29 HB3 0.02 0.24 -0.01 -0.04 1.99 2.20 2cryA16 GLU 29 HG2 0.02 0.06 -0.12 -0.04 2.34 2.26 2cryA16 GLU 29 HG3 0.04 -0.09 -0.16 -0.04 2.34 2.09 2cryA16 LYS 30 H -0.01 0.18 0.13 -0.55 8.42 8.16 2cryA16 LYS 30 HA -0.05 0.21 0.88 -0.75 4.32 4.60 2cryA16 LYS 30 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.88 2cryA16 LYS 30 HB3 -0.07 0.00 -0.18 -0.04 1.79 1.50 2cryA16 LYS 30 HG2 -0.05 -0.07 -0.05 -0.04 1.46 1.24 2cryA16 LYS 30 HG3 -0.04 0.01 -0.03 -0.04 1.46 1.36 2cryA16 LYS 30 HD2 -0.07 -0.00 -0.36 -0.04 1.69 1.21 2cryA16 LYS 30 HD3 -0.06 -0.05 -0.11 -0.04 1.68 1.42 2cryA16 LYS 30 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 2cryA16 LYS 30 HE3 -0.04 -0.00 -0.07 -0.04 2.99 2.84 2cryA16 GLY 31 H -0.06 0.27 0.24 -0.55 8.43 8.34 2cryA16 GLY 31 HA2 -0.00 0.01 0.47 -0.51 4.01 3.97 2cryA16 GLY 31 HA3 -0.02 0.04 0.38 -0.51 4.01 3.89 2cryA16 GLN 32 H -0.04 0.16 0.30 -0.55 8.47 8.34 2cryA16 GLN 32 HA -0.13 0.24 0.71 -0.75 4.36 4.42 2cryA16 GLN 32 HB2 -0.05 0.07 0.05 -0.04 2.15 2.18 2cryA16 GLN 32 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.92 2cryA16 GLN 32 HG2 -0.07 -0.05 -0.19 -0.04 2.40 2.05 2cryA16 GLN 32 HG3 -0.10 -0.00 -0.20 -0.04 2.39 2.04 2cryA16 GLN 32 HE21 -0.05 -0.03 -0.10 -0.04 6.97 6.75 2cryA16 GLN 32 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.57 2cryA16 ILE 33 H -0.20 0.21 0.08 -0.55 8.25 7.78 2cryA16 ILE 33 HA -0.06 0.15 0.88 -0.75 4.18 4.40 2cryA16 ILE 33 HB -0.44 -0.02 0.22 -0.04 1.89 1.60 2cryA16 ILE 33 HG12 -0.11 0.01 -0.18 -0.04 1.49 1.16 2cryA16 ILE 33 HG13 -0.26 0.08 -0.44 -0.04 1.21 0.55 2cryA16 ILE 33 HG23 0.16 0.01 -0.18 -0.04 0.93 0.87 2cryA16 ILE 33 HD13 -0.54 -0.01 -0.08 -0.04 0.88 0.22 2cryA16 LYS 34 H -0.00 0.23 -0.03 -0.55 8.42 8.06 2cryA16 LYS 34 HA 0.08 0.04 0.54 -0.75 4.32 4.23 2cryA16 LYS 34 HB2 0.05 -0.05 -0.01 -0.04 1.87 1.82 2cryA16 LYS 34 HB3 0.09 0.13 0.05 -0.04 1.79 2.02 2cryA16 LYS 34 HG2 0.34 0.02 -0.29 -0.04 1.46 1.49 2cryA16 LYS 34 HG3 0.13 -0.03 -0.13 -0.04 1.46 1.38 2cryA16 LYS 34 HD2 0.19 0.03 -0.08 -0.04 1.69 1.79 2cryA16 LYS 34 HD3 0.22 -0.00 -0.12 -0.04 1.68 1.74 2cryA16 LYS 34 HE2 0.06 0.01 -0.09 -0.04 2.99 2.94 2cryA16 LYS 34 HE3 0.05 -0.05 -0.09 -0.04 2.99 2.86 2cryA16 CYS 35 H 0.25 0.25 0.02 -0.55 8.50 8.47 2cryA16 CYS 35 HA 0.21 0.17 0.85 -0.75 4.58 5.06 2cryA16 CYS 35 HB2 0.58 0.15 0.05 -0.04 2.97 3.71 2cryA16 CYS 35 HB3 0.29 -0.19 0.17 -0.04 2.97 3.21 2cryA16 PHE 36 H 0.27 0.65 0.30 -0.55 8.34 9.00 2cryA16 PHE 36 HA 0.03 0.10 0.55 -0.75 4.62 4.55 2cryA16 PHE 36 HB2 0.02 0.08 0.21 -0.04 3.15 3.42 2cryA16 PHE 36 HB3 0.01 -0.04 0.13 -0.04 3.06 3.13 2cryA16 PHE 36 HD2 0.02 -0.05 -0.22 -0.04 7.28 6.98 2cryA16 PHE 36 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 2cryA16 PHE 36 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.20 2cryA16 ILE 37 H 0.09 0.52 0.36 -0.55 8.25 8.67 2cryA16 ILE 37 HA 0.03 0.08 0.72 -0.75 4.18 4.26 2cryA16 ILE 37 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 2cryA16 ILE 37 HG12 0.02 0.00 -0.15 -0.04 1.49 1.32 2cryA16 ILE 37 HG13 0.10 0.12 -0.06 -0.04 1.21 1.33 2cryA16 ILE 37 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.80 2cryA16 ILE 37 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 2cryA16 ARG 38 H 0.01 0.33 0.30 -0.55 8.46 8.56 2cryA16 ARG 38 HA -0.03 0.16 0.54 -0.75 4.34 4.26 2cryA16 ARG 38 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.96 2cryA16 ARG 38 HB3 -0.02 0.07 0.20 -0.04 1.80 2.01 2cryA16 ARG 38 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.52 2cryA16 ARG 38 HG3 0.05 0.02 0.01 -0.04 1.67 1.70 2cryA16 ARG 38 HD2 0.05 -0.05 0.01 -0.04 3.22 3.19 2cryA16 ARG 38 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 2cryA16 SER 39 H -0.01 0.22 -0.61 -0.55 8.46 7.51 2cryA16 SER 39 HA -0.04 0.06 0.57 -0.75 4.49 4.33 2cryA16 SER 39 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2cryA16 SER 39 HB3 -0.00 0.18 -0.03 -0.04 3.93 4.04 2cryA16 THR 40 H -0.05 0.23 -0.03 -0.55 8.28 7.87 2cryA16 THR 40 HA -0.00 -0.08 0.45 -0.75 4.39 4.01 2cryA16 THR 40 HB -0.04 0.06 0.08 -0.04 4.32 4.38 2cryA16 THR 40 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2cryA16 PRO 41 HA 0.03 0.12 0.30 -0.51 4.44 4.37 2cryA16 PRO 41 HB2 0.08 0.14 0.02 -0.04 2.28 2.48 2cryA16 PRO 41 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 2cryA16 PRO 41 HG2 0.22 -0.01 0.01 -0.04 2.03 2.22 2cryA16 PRO 41 HG3 0.18 -0.00 0.08 -0.04 2.03 2.25 2cryA16 PRO 41 HD2 0.13 0.05 0.39 -0.04 3.68 4.20 2cryA16 PRO 41 HD3 0.11 0.06 0.24 -0.04 3.65 4.02 2cryA16 PRO 42 HA 0.03 0.02 0.27 -0.51 4.44 4.24 2cryA16 PRO 42 HB2 0.04 0.12 -0.04 -0.04 2.28 2.37 2cryA16 PRO 42 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 2cryA16 PRO 42 HG2 0.04 0.03 -0.00 -0.04 2.03 2.05 2cryA16 PRO 42 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 2cryA16 PRO 42 HD2 0.04 0.05 0.16 -0.04 3.68 3.88 2cryA16 PRO 42 HD3 0.02 0.19 0.12 -0.04 3.65 3.94 2cryA16 PRO 43 HA 0.09 -0.02 0.37 -0.51 4.44 4.37 2cryA16 PRO 43 HB2 0.10 0.11 0.03 -0.04 2.28 2.49 2cryA16 PRO 43 HB3 0.04 -0.07 -0.04 -0.04 2.02 1.92 2cryA16 PRO 43 HG2 0.06 0.06 -0.06 -0.04 2.03 2.05 2cryA16 PRO 43 HG3 0.02 0.00 -0.00 -0.04 2.03 2.01 2cryA16 PRO 43 HD2 0.04 0.11 0.14 -0.04 3.68 3.92 2cryA16 PRO 43 HD3 0.02 0.09 0.11 -0.04 3.65 3.83 2cryA16 ASP 44 H 0.13 0.57 0.49 -0.55 8.40 9.03 2cryA16 ASP 44 HA 0.07 0.16 0.75 -0.75 4.63 4.85 2cryA16 ASP 44 HB2 0.09 0.06 0.15 -0.04 2.71 2.97 2cryA16 ASP 44 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 2cryA16 ARG 45 H 0.19 0.29 0.24 -0.55 8.46 8.63 2cryA16 ARG 45 HA 0.14 0.18 0.72 -0.75 4.34 4.61 2cryA16 ARG 45 HB2 0.06 0.08 -0.08 -0.04 1.90 1.91 2cryA16 ARG 45 HB3 0.19 -0.03 -0.02 -0.04 1.80 1.90 2cryA16 ARG 45 HG2 0.38 0.01 -0.34 -0.04 1.67 1.67 2cryA16 ARG 45 HG3 0.09 0.01 0.04 -0.04 1.67 1.77 2cryA16 ARG 45 HD2 -0.26 -0.01 -0.10 -0.04 3.22 2.80 2cryA16 ARG 45 HD3 -0.17 0.01 -0.07 -0.04 3.22 2.95 2cryA16 ILE 46 H 0.21 0.27 0.17 -0.55 8.25 8.36 2cryA16 ILE 46 HA 0.24 0.22 0.85 -0.75 4.18 4.74 2cryA16 ILE 46 HB 0.18 -0.01 -0.01 -0.04 1.89 2.02 2cryA16 ILE 46 HG12 0.06 0.00 0.04 -0.04 1.49 1.55 2cryA16 ILE 46 HG13 0.13 -0.13 -0.88 -0.04 1.21 0.30 2cryA16 ILE 46 HG23 0.05 -0.00 -0.06 -0.04 0.93 0.87 2cryA16 ILE 46 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.80 2cryA16 ALA 47 H 0.11 0.74 0.34 -0.55 8.40 9.04 2cryA16 ALA 47 HA 0.23 0.21 0.89 -0.75 4.34 4.92 2cryA16 ALA 47 HB3 0.30 -0.02 -0.13 -0.04 1.41 1.51 2cryA16 TRP 48 H 0.33 0.62 0.07 -0.55 7.97 8.45 2cryA16 TRP 48 HA 0.12 0.27 1.07 -0.75 4.62 5.33 2cryA16 TRP 48 HB2 0.17 0.13 0.20 -0.04 3.23 3.68 2cryA16 TRP 48 HB3 0.34 -0.06 0.06 -0.04 3.23 3.53 2cryA16 TRP 48 HD1 0.09 0.06 -0.19 -0.04 7.22 7.13 2cryA16 TRP 48 HE1 0.05 -0.06 -0.13 -0.04 10.20 10.02 2cryA16 TRP 48 HE3 0.21 -0.02 -0.16 -0.04 7.59 7.58 2cryA16 TRP 48 HZ2 0.03 0.11 0.06 -0.04 7.44 7.61 2cryA16 TRP 48 HZ3 0.02 -0.03 -0.15 -0.04 7.13 6.93 2cryA16 TRP 48 HH2 0.01 -0.05 -0.13 -0.04 7.19 6.98 2cryA16 SER 49 H 0.03 0.51 0.23 -0.55 8.46 8.69 2cryA16 SER 49 HA -0.80 0.17 1.02 -0.75 4.49 4.13 2cryA16 SER 49 HB2 -0.33 0.10 -0.12 -0.04 3.95 3.56 2cryA16 SER 49 HB3 -0.17 -0.16 -0.10 -0.04 3.93 3.45 2cryA16 TRP 50 H -1.18 0.10 0.12 -0.55 7.97 6.45 2cryA16 TRP 50 HA 0.04 0.24 1.12 -0.75 4.62 5.27 2cryA16 TRP 50 HB2 -0.12 0.04 -0.04 -0.04 3.23 3.08 2cryA16 TRP 50 HB3 0.05 -0.04 -0.07 -0.04 3.23 3.14 2cryA16 TRP 50 HD1 -0.03 0.03 0.09 -0.04 7.22 7.28 2cryA16 TRP 50 HE1 -0.01 -0.01 0.06 -0.04 10.20 10.19 2cryA16 TRP 50 HE3 0.31 -0.03 -0.42 -0.04 7.59 7.41 2cryA16 TRP 50 HZ2 -0.39 -0.03 -0.04 -0.04 7.44 6.94 2cryA16 TRP 50 HZ3 0.06 0.06 -0.08 -0.04 7.13 7.13 2cryA16 TRP 50 HH2 -0.46 -0.05 -0.06 -0.04 7.19 6.59 2cryA16 LYS 51 H -0.27 -0.10 0.17 -0.55 8.42 7.67 2cryA16 LYS 51 HA 0.02 0.30 0.94 -0.75 4.32 4.83 2cryA16 LYS 51 HB2 0.16 -0.20 0.22 -0.04 1.87 2.02 2cryA16 LYS 51 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 2cryA16 LYS 51 HG2 0.19 0.03 -0.16 -0.04 1.46 1.48 2cryA16 LYS 51 HG3 0.17 -0.02 0.02 -0.04 1.46 1.59 2cryA16 LYS 51 HD2 0.05 0.00 0.01 -0.04 1.69 1.72 2cryA16 LYS 51 HD3 0.05 -0.01 0.02 -0.04 1.68 1.71 2cryA16 LYS 51 HE2 0.03 0.05 0.11 -0.04 2.99 3.14 2cryA16 LYS 51 HE3 0.06 0.05 -0.02 -0.04 2.99 3.04 2cryA16 GLU 52 H -0.18 -0.15 0.23 -0.55 8.60 7.96 2cryA16 GLU 52 HA -0.13 0.30 0.87 -0.75 4.29 4.58 2cryA16 GLU 52 HB2 -0.04 -0.07 0.05 -0.04 2.09 2.00 2cryA16 GLU 52 HB3 -0.06 0.03 0.03 -0.04 1.99 1.96 2cryA16 GLU 52 HG2 -0.03 0.15 -0.11 -0.04 2.34 2.31 2cryA16 GLU 52 HG3 -0.01 -0.08 -0.23 -0.04 2.34 1.98 2cryA16 ASN 53 H -0.45 -0.21 0.20 -0.55 8.53 7.54 2cryA16 ASN 53 HA -0.24 0.13 0.51 -0.75 4.76 4.41 2cryA16 ASN 53 HB2 -0.76 -0.08 0.14 -0.04 2.88 2.13 2cryA16 ASN 53 HB3 -0.22 0.06 0.00 -0.04 2.79 2.60 2cryA16 ASN 53 HD21 0.50 -0.09 0.10 -0.04 7.03 7.49 2cryA16 ASN 53 HD22 0.25 0.06 0.02 -0.04 7.74 8.03 2cryA16 VAL 54 H -0.23 0.17 0.08 -0.55 8.24 7.72 2cryA16 VAL 54 HA -0.37 0.19 0.63 -0.75 4.13 3.83 2cryA16 VAL 54 HB -0.10 -0.01 0.07 -0.04 2.12 2.04 2cryA16 VAL 54 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2cryA16 VAL 54 HG23 -0.17 0.05 -0.48 -0.04 0.95 0.30 2cryA16 LEU 55 H -0.03 0.64 0.03 -0.55 8.37 8.46 2cryA16 LEU 55 HA 0.09 0.13 0.85 -0.75 4.35 4.67 2cryA16 LEU 55 HB2 0.25 -0.01 -0.02 -0.04 1.64 1.82 2cryA16 LEU 55 HB3 0.29 0.04 0.14 -0.04 1.64 2.08 2cryA16 LEU 55 HG 0.15 -0.02 -0.34 -0.04 1.64 1.39 2cryA16 LEU 55 HD13 0.13 -0.00 -0.19 -0.04 0.93 0.83 2cryA16 LEU 55 HD23 0.19 0.02 -0.20 -0.04 0.89 0.86 2cryA16 GLU 56 H 0.08 0.22 0.14 -0.55 8.60 8.49 2cryA16 GLU 56 HA 0.18 0.16 0.77 -0.75 4.29 4.65 2cryA16 GLU 56 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 2cryA16 GLU 56 HB3 0.08 0.06 0.08 -0.04 1.99 2.17 2cryA16 GLU 56 HG2 0.09 -0.00 -0.06 -0.04 2.34 2.33 2cryA16 GLU 56 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 2cryA16 SER 57 H 0.09 0.11 0.08 -0.55 8.46 8.20 2cryA16 SER 57 HA 0.10 0.09 0.45 -0.75 4.49 4.38 2cryA16 SER 57 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 2cryA16 SER 57 HB3 0.09 0.21 -0.13 -0.04 3.93 4.06 2cryA16 GLY 58 H 0.06 0.30 0.23 -0.55 8.43 8.47 2cryA16 GLY 58 HA2 0.04 0.06 0.37 -0.51 4.01 3.97 2cryA16 GLY 58 HA3 0.05 0.19 0.93 -0.51 4.01 4.67 2cryA16 THR 59 H 0.05 0.20 0.18 -0.55 8.28 8.16 2cryA16 THR 59 HA 0.07 0.36 1.13 -0.75 4.39 5.19 2cryA16 THR 59 HB 0.03 -0.04 0.15 -0.04 4.32 4.41 2cryA16 THR 59 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 2cryA16 SER 60 H 0.14 0.43 0.10 -0.55 8.46 8.58 2cryA16 SER 60 HA 0.09 0.18 0.98 -0.75 4.49 4.98 2cryA16 SER 60 HB2 0.12 0.04 -0.13 -0.04 3.95 3.94 2cryA16 SER 60 HB3 0.21 -0.04 0.07 -0.04 3.93 4.13 2cryA16 GLY 61 H 0.07 0.21 0.08 -0.55 8.43 8.24 2cryA16 GLY 61 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 2cryA16 GLY 61 HA3 0.09 0.02 0.43 -0.51 4.01 4.05 2cryA16 ARG 62 H 0.01 0.22 0.28 -0.55 8.46 8.41 2cryA16 ARG 62 HA -0.15 0.17 0.85 -0.75 4.34 4.46 2cryA16 ARG 62 HB2 -0.36 -0.05 0.12 -0.04 1.90 1.57 2cryA16 ARG 62 HB3 -0.38 0.15 0.21 -0.04 1.80 1.75 2cryA16 ARG 62 HG2 -0.11 0.01 -0.10 -0.04 1.67 1.43 2cryA16 ARG 62 HG3 -0.09 -0.09 -0.25 -0.04 1.67 1.20 2cryA16 ARG 62 HD2 -0.16 0.38 -0.09 -0.04 3.22 3.31 2cryA16 ARG 62 HD3 -0.09 -0.06 -0.10 -0.04 3.22 2.94 2cryA16 TYR 63 H 0.04 0.25 -0.22 -0.55 8.29 7.81 2cryA16 TYR 63 HA -0.09 0.30 0.86 -0.75 4.56 4.88 2cryA16 TYR 63 HB2 0.12 0.01 0.05 -0.04 3.06 3.20 2cryA16 TYR 63 HB3 0.03 -0.01 0.01 -0.04 2.98 2.97 2cryA16 TYR 63 HD2 -0.06 0.04 -0.04 -0.04 7.15 7.04 2cryA16 TYR 63 HE2 -0.18 -0.03 -0.02 -0.04 6.85 6.58 2cryA16 THR 64 H 0.03 0.36 0.14 -0.55 8.28 8.27 2cryA16 THR 64 HA 0.04 0.33 0.90 -0.75 4.39 4.91 2cryA16 THR 64 HB -0.04 -0.09 0.10 -0.04 4.32 4.25 2cryA16 THR 64 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2cryA16 VAL 65 H 0.03 0.38 0.19 -0.55 8.24 8.29 2cryA16 VAL 65 HA -0.17 0.20 0.83 -0.75 4.13 4.23 2cryA16 VAL 65 HB 0.09 -0.12 -0.02 -0.04 2.12 2.03 2cryA16 VAL 65 HG13 0.16 0.05 -0.19 -0.04 0.97 0.95 2cryA16 VAL 65 HG23 0.07 -0.03 -0.13 -0.04 0.95 0.82 2cryA16 GLU 66 H -0.06 0.52 0.22 -0.55 8.60 8.74 2cryA16 GLU 66 HA 0.03 0.06 0.78 -0.75 4.29 4.41 2cryA16 GLU 66 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2cryA16 GLU 66 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 2cryA16 GLU 66 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2cryA16 GLU 66 HG3 -0.02 -0.04 -0.64 -0.04 2.34 1.60 2cryA16 THR 67 H 0.07 0.14 0.17 -0.55 8.28 8.11 2cryA16 THR 67 HA 0.09 0.22 1.00 -0.75 4.39 4.95 2cryA16 THR 67 HB 0.08 0.02 0.03 -0.04 4.32 4.41 2cryA16 THR 67 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 2cryA16 ILE 68 H 0.05 0.36 0.39 -0.55 8.25 8.50 2cryA16 ILE 68 HA 0.02 0.19 0.89 -0.75 4.18 4.53 2cryA16 ILE 68 HB 0.01 -0.06 0.01 -0.04 1.89 1.82 2cryA16 ILE 68 HG12 0.02 0.06 -0.16 -0.04 1.49 1.36 2cryA16 ILE 68 HG13 0.03 -0.00 -0.52 -0.04 1.21 0.67 2cryA16 ILE 68 HG23 0.00 0.03 0.04 -0.04 0.93 0.97 2cryA16 ILE 68 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 2cryA16 SER 69 H 0.01 0.18 0.18 -0.55 8.46 8.28 2cryA16 SER 69 HA -0.00 0.25 1.18 -0.75 4.49 5.17 2cryA16 SER 69 HB2 0.00 0.13 0.10 -0.04 3.95 4.14 2cryA16 SER 69 HB3 0.01 -0.02 0.04 -0.04 3.93 3.93 2cryA16 THR 70 H -0.03 0.54 0.10 -0.55 8.28 8.35 2cryA16 THR 70 HA -0.04 0.22 0.87 -0.75 4.39 4.68 2cryA16 THR 70 HB -0.10 -0.13 0.08 -0.04 4.32 4.12 2cryA16 THR 70 HG23 -0.09 0.04 -0.24 -0.04 1.22 0.88 2cryA16 GLU 71 H -0.05 0.14 0.13 -0.55 8.60 8.28 2cryA16 GLU 71 HA -0.02 0.17 0.46 -0.75 4.29 4.14 2cryA16 GLU 71 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 2cryA16 GLU 71 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 2cryA16 GLU 71 HG2 -0.05 -0.09 0.04 -0.04 2.34 2.20 2cryA16 GLU 71 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 2cryA16 GLU 72 H -0.07 -0.08 -0.28 -0.55 8.60 7.62 2cryA16 GLU 72 HA -0.04 0.22 0.69 -0.75 4.29 4.41 2cryA16 GLU 72 HB2 -0.06 0.05 0.03 -0.04 2.09 2.06 2cryA16 GLU 72 HB3 -0.07 -0.03 -0.02 -0.04 1.99 1.83 2cryA16 GLU 72 HG2 -0.16 -0.16 -0.07 -0.04 2.34 1.91 2cryA16 GLU 72 HG3 -0.15 0.10 -0.32 -0.04 2.34 1.92 2cryA16 GLY 73 H -0.06 -0.08 -0.45 -0.55 8.43 7.29 2cryA16 GLY 73 HA2 -0.02 0.18 0.32 -0.51 4.01 3.97 2cryA16 GLY 73 HA3 -0.03 0.11 0.71 -0.51 4.01 4.29 2cryA16 VAL 74 H -0.03 0.87 0.42 -0.55 8.24 8.95 2cryA16 VAL 74 HA -0.01 0.04 0.96 -0.75 4.13 4.36 2cryA16 VAL 74 HB 0.04 -0.06 0.19 -0.04 2.12 2.25 2cryA16 VAL 74 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 2cryA16 VAL 74 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2cryA16 ILE 75 H 0.03 0.53 0.32 -0.55 8.25 8.58 2cryA16 ILE 75 HA 0.09 0.37 1.03 -0.75 4.18 4.91 2cryA16 ILE 75 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 2cryA16 ILE 75 HG12 -0.11 0.10 -0.06 -0.04 1.49 1.38 2cryA16 ILE 75 HG13 -0.12 -0.11 -0.64 -0.04 1.21 0.29 2cryA16 ILE 75 HG23 0.14 -0.00 -0.27 -0.04 0.93 0.76 2cryA16 ILE 75 HD13 -0.23 -0.01 -0.16 -0.04 0.88 0.44 2cryA16 SER 76 H 0.21 0.34 0.23 -0.55 8.46 8.69 2cryA16 SER 76 HA 0.17 0.20 0.95 -0.75 4.49 5.05 2cryA16 SER 76 HB2 0.29 -0.01 0.04 -0.04 3.95 4.22 2cryA16 SER 76 HB3 0.76 -0.01 0.17 -0.04 3.93 4.81 2cryA16 THR 77 H 0.04 0.65 0.28 -0.55 8.28 8.71 2cryA16 THR 77 HA -0.07 0.26 0.69 -0.75 4.39 4.51 2cryA16 THR 77 HB -0.04 0.06 0.11 -0.04 4.32 4.41 2cryA16 THR 77 HG23 -0.07 -0.03 -0.20 -0.04 1.22 0.88 2cryA16 LEU 78 H -0.39 0.30 0.20 -0.55 8.37 7.94 2cryA16 LEU 78 HA -0.40 0.32 1.05 -0.75 4.35 4.56 2cryA16 LEU 78 HB2 -1.56 0.02 -0.07 -0.04 1.64 -0.02 2cryA16 LEU 78 HB3 -1.23 0.02 0.17 -0.04 1.64 0.57 2cryA16 LEU 78 HG -0.43 -0.00 -0.29 -0.04 1.64 0.88 2cryA16 LEU 78 HD13 -0.15 0.02 -0.17 -0.04 0.93 0.58 2cryA16 LEU 78 HD23 -0.64 -0.00 -0.09 -0.04 0.89 0.13 2cryA16 THR 79 H -0.16 0.62 0.21 -0.55 8.28 8.39 2cryA16 THR 79 HA -0.14 0.12 0.61 -0.75 4.39 4.22 2cryA16 THR 79 HB -0.08 -0.01 -0.00 -0.04 4.32 4.19 2cryA16 THR 79 HG23 -0.07 -0.01 -0.20 -0.04 1.22 0.89 2cryA16 ILE 80 H -0.14 0.31 -0.01 -0.55 8.25 7.86 2cryA16 ILE 80 HA -0.27 0.28 0.99 -0.75 4.18 4.42 2cryA16 ILE 80 HB -0.18 -0.15 0.24 -0.04 1.89 1.77 2cryA16 ILE 80 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 2cryA16 ILE 80 HG13 -0.18 -0.01 -0.31 -0.04 1.21 0.67 2cryA16 ILE 80 HG23 -0.42 0.04 0.03 -0.04 0.93 0.55 2cryA16 ILE 80 HD13 -0.26 -0.02 0.00 -0.04 0.88 0.56 2cryA16 SER 81 H -0.23 0.25 -0.12 -0.55 8.46 7.82 2cryA16 SER 81 HA -0.10 -0.02 0.41 -0.75 4.49 4.03 2cryA16 SER 81 HB2 -0.13 0.03 0.03 -0.04 3.95 3.83 2cryA16 SER 81 HB3 -0.08 0.00 0.00 -0.04 3.93 3.81 2cryA16 ASN 82 H -0.07 0.08 0.11 -0.55 8.53 8.10 2cryA16 ASN 82 HA -0.05 0.03 0.33 -0.75 4.76 4.31 2cryA16 ASN 82 HB2 -0.08 0.06 -0.12 -0.04 2.88 2.71 2cryA16 ASN 82 HB3 -0.05 0.03 0.13 -0.04 2.79 2.85 2cryA16 ASN 82 HD21 -0.03 0.04 0.04 -0.04 7.03 7.04 2cryA16 ASN 82 HD22 -0.03 0.01 0.00 -0.04 7.74 7.67 2cryA16 ILE 83 H -0.09 0.06 -0.19 -0.55 8.25 7.48 2cryA16 ILE 83 HA -0.19 0.06 0.30 -0.75 4.18 3.59 2cryA16 ILE 83 HB -0.10 -0.03 0.17 -0.04 1.89 1.88 2cryA16 ILE 83 HG12 -0.39 0.02 -0.08 -0.04 1.49 1.00 2cryA16 ILE 83 HG13 -0.20 0.01 0.09 -0.04 1.21 1.07 2cryA16 ILE 83 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2cryA16 ILE 83 HD13 -0.07 -0.00 0.00 -0.04 0.88 0.77 2cryA16 VAL 84 H -0.22 0.12 0.21 -0.55 8.24 7.80 2cryA16 VAL 84 HA -0.09 0.25 0.95 -0.75 4.13 4.49 2cryA16 VAL 84 HB -0.06 -0.06 0.11 -0.04 2.12 2.06 2cryA16 VAL 84 HG13 -0.07 0.10 -0.08 -0.04 0.97 0.88 2cryA16 VAL 84 HG23 -0.11 -0.05 0.08 -0.04 0.95 0.82 2cryA16 ARG 85 H -0.02 0.24 0.13 -0.55 8.46 8.26 2cryA16 ARG 85 HA 0.11 0.09 0.30 -0.75 4.34 4.08 2cryA16 ARG 85 HB2 0.05 -0.02 0.13 -0.04 1.90 2.02 2cryA16 ARG 85 HB3 0.14 0.06 -0.02 -0.04 1.80 1.94 2cryA16 ARG 85 HG2 0.26 0.03 0.05 -0.04 1.67 1.97 2cryA16 ARG 85 HG3 0.19 -0.00 0.08 -0.04 1.67 1.90 2cryA16 ARG 85 HD2 0.08 0.00 0.05 -0.04 3.22 3.31 2cryA16 ARG 85 HD3 0.08 0.01 0.02 -0.04 3.22 3.30 2cryA16 ALA 86 H -0.08 0.04 -0.47 -0.55 8.40 7.34 2cryA16 ALA 86 HA -0.02 0.05 0.37 -0.75 4.34 3.99 2cryA16 ALA 86 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2cryA16 ASP 87 H -0.26 0.37 -0.06 -0.55 8.40 7.90 2cryA16 ASP 87 HA -0.15 -0.02 0.33 -0.75 4.63 4.04 2cryA16 ASP 87 HB2 -0.52 0.15 0.10 -0.04 2.71 2.39 2cryA16 ASP 87 HB3 -0.12 0.03 -0.06 -0.04 2.70 2.51 2cryA16 PHE 88 H -0.53 0.30 -0.54 -0.55 8.34 7.02 2cryA16 PHE 88 HA 0.06 0.13 0.47 -0.75 4.62 4.53 2cryA16 PHE 88 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 2cryA16 PHE 88 HB3 0.03 0.04 0.12 -0.04 3.06 3.21 2cryA16 PHE 88 HD2 0.04 0.02 -0.21 -0.04 7.28 7.09 2cryA16 PHE 88 HE2 0.02 -0.06 -0.19 -0.04 7.38 7.12 2cryA16 PHE 88 HZ 0.01 -0.00 -0.32 -0.04 7.32 6.97 2cryA16 GLN 89 H 0.08 0.19 0.10 -0.55 8.47 8.29 2cryA16 GLN 89 HA 0.06 0.02 0.44 -0.75 4.36 4.12 2cryA16 GLN 89 HB2 0.01 -0.01 0.16 -0.04 2.15 2.27 2cryA16 GLN 89 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 2cryA16 GLN 89 HG2 0.10 0.04 0.05 -0.04 2.40 2.54 2cryA16 GLN 89 HG3 0.05 -0.08 0.00 -0.04 2.39 2.32 2cryA16 GLN 89 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.98 2cryA16 GLN 89 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 2cryA16 THR 90 H -0.09 0.57 -0.19 -0.55 8.28 8.03 2cryA16 THR 90 HA -0.05 -0.02 0.49 -0.75 4.39 4.05 2cryA16 THR 90 HB -0.36 0.07 -0.02 -0.04 4.32 3.97 2cryA16 THR 90 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 2cryA16 ILE 91 H -0.04 0.05 0.15 -0.55 8.25 7.86 2cryA16 ILE 91 HA -0.07 0.20 0.86 -0.75 4.18 4.42 2cryA16 ILE 91 HB 0.02 -0.03 0.14 -0.04 1.89 1.99 2cryA16 ILE 91 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 2cryA16 ILE 91 HG13 0.00 0.11 -0.08 -0.04 1.21 1.20 2cryA16 ILE 91 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 2cryA16 ILE 91 HD13 0.01 -0.02 0.08 -0.04 0.88 0.91 2cryA16 TYR 92 H 0.10 0.64 0.45 -0.55 8.29 8.93 2cryA16 TYR 92 HA 0.37 0.05 0.74 -0.75 4.56 4.97 2cryA16 TYR 92 HB2 0.24 0.00 0.11 -0.04 3.06 3.38 2cryA16 TYR 92 HB3 0.50 -0.05 -0.02 -0.04 2.98 3.37 2cryA16 TYR 92 HD2 0.11 -0.06 -0.05 -0.04 7.15 7.11 2cryA16 TYR 92 HE2 -0.46 -0.05 -0.03 -0.04 6.85 6.27 2cryA16 ASN 93 H 0.39 0.27 0.16 -0.55 8.53 8.80 2cryA16 ASN 93 HA -0.04 0.30 0.94 -0.75 4.76 5.20 2cryA16 ASN 93 HB2 0.04 0.23 0.13 -0.04 2.88 3.24 2cryA16 ASN 93 HB3 -0.08 -0.10 -0.06 -0.04 2.79 2.51 2cryA16 ASN 93 HD21 0.09 0.04 -0.54 -0.04 7.03 6.58 2cryA16 ASN 93 HD22 0.03 -0.10 -0.14 -0.04 7.74 7.49 2cryA16 CYS 94 H -0.36 0.39 0.23 -0.55 8.50 8.22 2cryA16 CYS 94 HA -0.99 0.22 1.08 -0.75 4.58 4.13 2cryA16 CYS 94 HB2 -2.09 -0.01 -0.01 -0.04 2.97 0.82 2cryA16 CYS 94 HB3 -0.59 -0.05 0.15 -0.04 2.97 2.44 2cryA16 THR 95 H -0.40 0.61 0.39 -0.55 8.28 8.33 2cryA16 THR 95 HA -0.46 0.32 1.12 -0.75 4.39 4.62 2cryA16 THR 95 HB -0.42 -0.06 0.13 -0.04 4.32 3.93 2cryA16 THR 95 HG23 -1.10 0.03 -0.03 -0.04 1.22 0.07 2cryA16 ALA 96 H -0.62 0.48 0.41 -0.55 8.40 8.12 2cryA16 ALA 96 HA -0.20 0.25 1.12 -0.75 4.34 4.75 2cryA16 ALA 96 HB3 -0.15 -0.01 0.05 -0.04 1.41 1.26 2cryA16 TRP 97 H 0.14 0.41 0.29 -0.55 7.97 8.25 2cryA16 TRP 97 HA 0.01 0.28 0.97 -0.75 4.62 5.12 2cryA16 TRP 97 HB2 0.00 -0.08 0.05 -0.04 3.23 3.16 2cryA16 TRP 97 HB3 0.00 0.04 0.01 -0.04 3.23 3.24 2cryA16 TRP 97 HD1 -0.00 0.07 0.02 -0.04 7.22 7.26 2cryA16 TRP 97 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.06 2cryA16 TRP 97 HE3 -0.01 -0.03 -0.52 -0.04 7.59 6.99 2cryA16 TRP 97 HZ2 -0.03 0.00 -0.10 -0.04 7.44 7.27 2cryA16 TRP 97 HZ3 -0.03 -0.05 -0.24 -0.04 7.13 6.77 2cryA16 TRP 97 HH2 -0.05 -0.02 -0.12 -0.04 7.19 6.96 2cryA16 ASN 98 H 0.14 0.63 0.22 -0.55 8.53 8.98 2cryA16 ASN 98 HA 0.13 0.06 1.05 -0.75 4.76 5.26 2cryA16 ASN 98 HB2 0.10 -0.02 -0.10 -0.04 2.88 2.82 2cryA16 ASN 98 HB3 0.17 -0.13 -0.01 -0.04 2.79 2.79 2cryA16 ASN 98 HD21 0.24 0.06 -0.09 -0.04 7.03 7.20 2cryA16 ASN 98 HD22 0.29 0.06 -0.13 -0.04 7.74 7.92 2cryA16 SER 99 H 0.09 0.21 0.13 -0.55 8.46 8.34 2cryA16 SER 99 HA -0.00 0.07 0.30 -0.75 4.49 4.10 2cryA16 SER 99 HB2 -0.09 -0.00 0.08 -0.04 3.95 3.90 2cryA16 SER 99 HB3 -0.19 0.04 0.02 -0.04 3.93 3.76 2cryA16 PHE 100 H 0.23 -0.09 -0.73 -0.55 8.34 7.19 2cryA16 PHE 100 HA 0.02 0.11 0.52 -0.75 4.62 4.52 2cryA16 PHE 100 HB2 0.01 -0.06 -0.19 -0.04 3.15 2.87 2cryA16 PHE 100 HB3 0.01 0.01 -0.20 -0.04 3.06 2.84 2cryA16 PHE 100 HD2 0.01 0.00 -0.07 -0.04 7.28 7.18 2cryA16 PHE 100 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 2cryA16 PHE 100 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 2cryA16 GLY 101 H 0.19 -0.07 -0.07 -0.55 8.43 7.93 2cryA16 GLY 101 HA2 0.10 0.15 0.48 -0.51 4.01 4.24 2cryA16 GLY 101 HA3 0.08 -0.01 0.43 -0.51 4.01 4.00 2cryA16 SER 102 H -0.01 0.31 0.25 -0.55 8.46 8.47 2cryA16 SER 102 HA -0.15 -0.06 0.40 -0.75 4.49 3.93 2cryA16 SER 102 HB2 -0.62 0.10 0.27 -0.04 3.95 3.66 2cryA16 SER 102 HB3 -0.25 0.11 0.28 -0.04 3.93 4.03 2cryA16 ASP 103 H -0.36 0.25 0.28 -0.55 8.40 8.03 2cryA16 ASP 103 HA -0.15 0.11 0.64 -0.75 4.63 4.47 2cryA16 ASP 103 HB2 -0.13 0.00 -0.12 -0.04 2.71 2.42 2cryA16 ASP 103 HB3 -0.12 -0.07 -0.01 -0.04 2.70 2.45 2cryA16 THR 104 H -0.14 0.25 0.20 -0.55 8.28 8.04 2cryA16 THR 104 HA -0.24 0.41 0.97 -0.75 4.39 4.78 2cryA16 THR 104 HB -0.13 -0.01 0.02 -0.04 4.32 4.16 2cryA16 THR 104 HG23 -0.15 -0.00 -0.18 -0.04 1.22 0.85 2cryA16 GLU 105 H -0.19 0.33 0.23 -0.55 8.60 8.43 2cryA16 GLU 105 HA -0.06 0.19 1.01 -0.75 4.29 4.68 2cryA16 GLU 105 HB2 -0.07 0.06 -0.09 -0.04 2.09 1.94 2cryA16 GLU 105 HB3 -0.09 -0.10 -0.01 -0.04 1.99 1.75 2cryA16 GLU 105 HG2 -0.02 0.06 -0.18 -0.04 2.34 2.16 2cryA16 GLU 105 HG3 -0.01 0.02 -0.21 -0.04 2.34 2.10 2cryA16 ILE 106 H -0.02 0.16 0.19 -0.55 8.25 8.03 2cryA16 ILE 106 HA 0.02 0.29 0.90 -0.75 4.18 4.64 2cryA16 ILE 106 HB 0.01 -0.03 0.13 -0.04 1.89 1.95 2cryA16 ILE 106 HG12 0.00 0.07 -0.04 -0.04 1.49 1.48 2cryA16 ILE 106 HG13 -0.02 -0.09 -0.11 -0.04 1.21 0.95 2cryA16 ILE 106 HG23 0.04 0.01 -0.09 -0.04 0.93 0.84 2cryA16 ILE 106 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 2cryA16 ILE 107 H 0.12 0.79 0.36 -0.55 8.25 8.96 2cryA16 ILE 107 HA 0.09 0.10 0.83 -0.75 4.18 4.45 2cryA16 ILE 107 HB 0.28 0.00 -0.02 -0.04 1.89 2.11 2cryA16 ILE 107 HG12 0.13 -0.12 -0.15 -0.04 1.49 1.30 2cryA16 ILE 107 HG13 0.07 0.24 -0.25 -0.04 1.21 1.23 2cryA16 ILE 107 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.87 2cryA16 ILE 107 HD13 0.04 0.02 -0.41 -0.04 0.88 0.49 2cryA16 ARG 108 H 0.10 0.16 0.10 -0.55 8.46 8.27 2cryA16 ARG 108 HA 0.13 0.24 1.09 -0.75 4.34 5.05 2cryA16 ARG 108 HB2 0.06 -0.08 0.16 -0.04 1.90 2.00 2cryA16 ARG 108 HB3 0.07 0.19 0.04 -0.04 1.80 2.06 2cryA16 ARG 108 HG2 0.05 0.06 -0.13 -0.04 1.67 1.61 2cryA16 ARG 108 HG3 0.05 -0.09 -0.17 -0.04 1.67 1.42 2cryA16 ARG 108 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 2cryA16 ARG 108 HD3 0.03 0.12 -0.04 -0.04 3.22 3.29 2cryA16 LEU 109 H 0.31 0.24 0.15 -0.55 8.37 8.52 2cryA16 LEU 109 HA 0.15 0.01 0.52 -0.75 4.35 4.28 2cryA16 LEU 109 HB2 0.28 -0.05 0.05 -0.04 1.64 1.89 2cryA16 LEU 109 HB3 0.45 0.10 -0.02 -0.04 1.64 2.13 2cryA16 LEU 109 HG 0.43 0.05 -0.11 -0.04 1.64 1.97 2cryA16 LEU 109 HD13 0.09 -0.01 0.11 -0.04 0.93 1.08 2cryA16 LEU 109 HD23 0.17 -0.03 -0.10 -0.04 0.89 0.89 2cryA16 LYS 110 H 0.07 0.20 0.24 -0.55 8.42 8.38 2cryA16 LYS 110 HA -0.20 0.12 0.79 -0.75 4.32 4.28 2cryA16 LYS 110 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.78 2cryA16 LYS 110 HB3 -0.08 0.15 0.02 -0.04 1.79 1.84 2cryA16 LYS 110 HG2 -0.03 -0.10 0.05 -0.04 1.46 1.34 2cryA16 LYS 110 HG3 0.04 0.28 -0.17 -0.04 1.46 1.56 2cryA16 LYS 110 HD2 0.03 0.10 -0.11 -0.04 1.69 1.66 2cryA16 LYS 110 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 2cryA16 LYS 110 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2cryA16 LYS 110 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2cryA16 GLU 111 H -0.60 0.10 0.14 -0.55 8.60 7.70 2cryA16 GLU 111 HA -0.40 0.24 0.70 -0.75 4.29 4.07 2cryA16 GLU 111 HB2 -0.96 -0.09 0.07 -0.04 2.09 1.08 2cryA16 GLU 111 HB3 -0.32 0.07 -0.00 -0.04 1.99 1.70 2cryA16 GLU 111 HG2 -0.20 -0.09 0.17 -0.04 2.34 2.18 2cryA16 GLU 111 HG3 -0.17 0.04 0.01 -0.04 2.34 2.18 2cryA16 GLN 112 H -0.17 0.24 0.06 -0.55 8.47 8.05 2cryA16 GLN 112 HA -0.74 -0.06 0.34 -0.75 4.36 3.15 2cryA16 GLN 112 HB2 -0.17 0.04 0.09 -0.04 2.15 2.06 2cryA16 GLN 112 HB3 -0.21 -0.02 0.07 -0.04 2.02 1.82 2cryA16 GLN 112 HG2 -0.29 0.01 -0.13 -0.04 2.40 1.96 2cryA16 GLN 112 HG3 -0.37 -0.02 0.05 -0.04 2.39 2.01 2cryA16 GLN 112 HE21 -0.13 0.00 -0.07 -0.04 6.97 6.73 2cryA16 GLN 112 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.53 2cryA16 GLY 113 H -0.72 0.01 0.14 -0.55 8.43 7.31 2cryA16 GLY 113 HA2 -0.16 -0.03 0.37 -0.51 4.01 3.68 2cryA16 GLY 113 HA3 -0.15 0.09 0.48 -0.51 4.01 3.92 2cryA16 SER 114 H -0.06 0.14 0.05 -0.55 8.46 8.04 2cryA16 SER 114 HA -0.04 0.18 0.95 -0.75 4.49 4.82 2cryA16 SER 114 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 2cryA16 SER 114 HB3 -0.01 0.25 0.04 -0.04 3.93 4.17 2cryA16 GLU 115 H -0.05 0.22 0.01 -0.55 8.60 8.24 2cryA16 GLU 115 HA -0.03 0.14 0.53 -0.75 4.29 4.18 2cryA16 GLU 115 HB2 -0.02 0.03 -0.00 -0.04 2.09 2.06 2cryA16 GLU 115 HB3 -0.04 0.02 0.00 -0.04 1.99 1.94 2cryA16 GLU 115 HG2 -0.04 0.03 0.07 -0.04 2.34 2.35 2cryA16 GLU 115 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.26 2cryA16 MET 116 H -0.02 0.02 -0.00 -0.55 8.47 7.92 2cryA16 MET 116 HA -0.00 0.05 0.37 -0.75 4.52 4.19 2cryA16 MET 116 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 2cryA16 MET 116 HB3 -0.00 -0.02 0.10 -0.04 2.03 2.07 2cryA16 MET 116 HG2 0.01 0.03 -0.18 -0.04 2.63 2.45 2cryA16 MET 116 HG3 0.01 -0.00 -0.00 -0.04 2.56 2.52 2cryA16 MET 116 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2cryA16 SER 117 H -0.01 0.11 -0.19 -0.55 8.46 7.83 2cryA16 SER 117 HA -0.00 0.11 0.49 -0.75 4.49 4.34 2cryA16 SER 117 HB2 0.00 0.10 -0.11 -0.04 3.95 3.90 2cryA16 SER 117 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 2cryA16 GLY 118 H -0.00 0.09 0.08 -0.55 8.43 8.05 2cryA16 GLY 118 HA2 -0.01 0.12 0.47 -0.51 4.01 4.08 2cryA16 GLY 118 HA3 -0.01 0.00 0.28 -0.51 4.01 3.78 2cryA16 PRO 119 HA 0.00 0.10 0.41 -0.51 4.44 4.45 2cryA16 PRO 119 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2cryA16 PRO 119 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2cryA16 PRO 119 HG2 -0.00 0.01 0.15 -0.04 2.03 2.15 2cryA16 PRO 119 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 2cryA16 PRO 119 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2cryA16 PRO 119 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 2cryA16 SER 120 H 0.00 0.30 0.25 -0.55 8.46 8.46 2cryA16 SER 120 HA -0.00 0.05 0.76 -0.75 4.49 4.55 2cryA16 SER 120 HB2 -0.00 -0.08 -0.03 -0.04 3.95 3.80 2cryA16 SER 120 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 2cryA16 SER 121 H -0.00 0.06 0.15 -0.55 8.46 8.12 2cryA16 SER 121 HA -0.00 0.21 0.74 -0.75 4.49 4.69 2cryA16 SER 121 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2cryA16 SER 121 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.92 2cryA16 GLY 122 H -0.00 -0.04 0.03 -0.55 8.43 7.88 2cryA16 GLY 122 HA2 -0.00 0.27 0.64 -0.51 4.01 4.41 2cryA16 GLY 122 HA3 -0.00 0.04 0.17 -0.51 4.01 3.70