============================================================================= 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 -9.621 0.730 -9.589 -99.200 -91.000 HIS 27 0.900 -8.339 -16.043 -9.063 -99.200 -91.000 PHE 36 1.000 0.646 9.167 -6.825 -99.200 -91.000 TRP 48 1.040 4.284 -0.900 2.133 -99.200 -91.000 TRP6 48 1.020 2.080 -0.390 1.464 -99.200 -91.000 TRP 50 1.040 -0.738 -7.518 6.560 -99.200 -91.000 TRP6 50 1.020 1.262 -7.108 5.378 -99.200 -91.000 TYR 63 0.840 0.826 -9.480 1.543 -99.200 -91.000 PHE 88 1.000 -10.068 -7.657 -2.935 -99.200 -91.000 TYR 92 0.840 -3.572 -4.336 2.083 -99.200 -91.000 TRP 97 1.040 9.702 5.175 11.551 -99.200 -91.000 TRP6 97 1.020 8.635 3.172 10.907 -99.200 -91.000 PHE 100 1.000 14.018 17.052 7.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cryA19 GLY 1 HA2 0.00 -0.11 0.22 -0.51 4.01 3.61 2cryA19 GLY 1 HA3 0.00 -0.01 0.13 -0.51 4.01 3.61 2cryA19 SER 2 H 0.00 0.05 0.08 -0.55 8.46 8.04 2cryA19 SER 2 HA 0.00 0.06 0.48 -0.75 4.49 4.27 2cryA19 SER 2 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 2cryA19 SER 2 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 2cryA19 SER 3 H 0.00 0.21 0.25 -0.55 8.46 8.38 2cryA19 SER 3 HA 0.00 0.12 0.71 -0.75 4.49 4.56 2cryA19 SER 3 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2cryA19 SER 3 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.82 2cryA19 GLY 4 H 0.00 0.13 -0.04 -0.55 8.43 7.97 2cryA19 GLY 4 HA2 0.00 0.12 0.54 -0.51 4.01 4.16 2cryA19 GLY 4 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2cryA19 SER 5 H 0.00 0.21 0.12 -0.55 8.46 8.24 2cryA19 SER 5 HA -0.00 0.18 0.95 -0.75 4.49 4.87 2cryA19 SER 5 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2cryA19 SER 5 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.87 2cryA19 SER 6 H -0.00 0.17 0.13 -0.55 8.46 8.22 2cryA19 SER 6 HA -0.00 0.11 0.76 -0.75 4.49 4.61 2cryA19 SER 6 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2cryA19 SER 6 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 2cryA19 GLY 7 H -0.00 0.17 0.18 -0.55 8.43 8.23 2cryA19 GLY 7 HA2 -0.00 0.20 0.88 -0.51 4.01 4.58 2cryA19 GLY 7 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 2cryA19 THR 8 H -0.00 0.13 0.14 -0.55 8.28 8.00 2cryA19 THR 8 HA -0.00 0.15 0.76 -0.75 4.39 4.54 2cryA19 THR 8 HB -0.01 0.08 -0.06 -0.04 4.32 4.29 2cryA19 THR 8 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 2cryA19 LEU 9 H -0.01 0.16 0.12 -0.55 8.37 8.10 2cryA19 LEU 9 HA -0.00 0.07 0.74 -0.75 4.35 4.40 2cryA19 LEU 9 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.75 2cryA19 LEU 9 HB3 -0.01 0.13 0.05 -0.04 1.64 1.77 2cryA19 LEU 9 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 2cryA19 LEU 9 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2cryA19 LEU 9 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2cryA19 THR 10 H -0.01 0.12 0.16 -0.55 8.28 8.00 2cryA19 THR 10 HA -0.02 0.03 0.31 -0.75 4.39 3.96 2cryA19 THR 10 HB -0.01 -0.00 0.12 -0.04 4.32 4.39 2cryA19 THR 10 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 2cryA19 VAL 11 H -0.03 0.20 0.20 -0.55 8.24 8.05 2cryA19 VAL 11 HA -0.03 0.11 0.76 -0.75 4.13 4.22 2cryA19 VAL 11 HB -0.05 -0.00 0.02 -0.04 2.12 2.05 2cryA19 VAL 11 HG13 -0.02 0.05 -0.26 -0.04 0.97 0.70 2cryA19 VAL 11 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.84 2cryA19 ASN 12 H -0.06 0.19 0.15 -0.55 8.53 8.27 2cryA19 ASN 12 HA -0.24 0.47 0.94 -0.75 4.76 5.17 2cryA19 ASN 12 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 2cryA19 ASN 12 HB3 -0.14 0.02 0.10 -0.04 2.79 2.74 2cryA19 ASN 12 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2cryA19 ASN 12 HD22 0.01 -0.02 -0.21 -0.04 7.74 7.48 2cryA19 GLY 13 H -0.63 0.66 0.30 -0.55 8.43 8.22 2cryA19 GLY 13 HA2 -0.32 0.00 0.39 -0.51 4.01 3.58 2cryA19 GLY 13 HA3 -0.18 0.06 0.41 -0.51 4.01 3.79 2cryA19 PRO 14 HA 0.07 -0.07 0.30 -0.51 4.44 4.23 2cryA19 PRO 14 HB2 -0.00 0.15 -0.03 -0.04 2.28 2.35 2cryA19 PRO 14 HB3 0.07 -0.02 -0.12 -0.04 2.02 1.92 2cryA19 PRO 14 HG2 -0.02 0.05 -0.02 -0.04 2.03 2.01 2cryA19 PRO 14 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2cryA19 PRO 14 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 2cryA19 PRO 14 HD3 0.09 0.15 0.15 -0.04 3.65 3.99 2cryA19 PRO 15 HA -0.05 0.04 0.34 -0.51 4.44 4.26 2cryA19 PRO 15 HB2 -0.06 -0.01 -0.20 -0.04 2.28 1.97 2cryA19 PRO 15 HB3 -0.02 0.05 -0.04 -0.04 2.02 1.97 2cryA19 PRO 15 HG2 -0.08 0.02 -0.25 -0.04 2.03 1.68 2cryA19 PRO 15 HG3 -0.03 -0.04 -0.18 -0.04 2.03 1.74 2cryA19 PRO 15 HD2 0.00 0.06 0.00 -0.04 3.68 3.71 2cryA19 PRO 15 HD3 0.04 0.09 0.01 -0.04 3.65 3.75 2cryA19 ILE 16 H -0.04 0.10 -0.15 -0.55 8.25 7.61 2cryA19 ILE 16 HA -0.04 0.17 0.77 -0.75 4.18 4.32 2cryA19 ILE 16 HB -0.03 0.01 0.00 -0.04 1.89 1.84 2cryA19 ILE 16 HG12 -0.03 -0.00 -0.13 -0.04 1.49 1.28 2cryA19 ILE 16 HG13 -0.04 0.06 -0.87 -0.04 1.21 0.31 2cryA19 ILE 16 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2cryA19 ILE 16 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.73 2cryA19 ILE 17 H -0.05 0.23 -0.02 -0.55 8.25 7.86 2cryA19 ILE 17 HA 0.01 0.17 0.92 -0.75 4.18 4.52 2cryA19 ILE 17 HB -0.06 0.03 0.03 -0.04 1.89 1.85 2cryA19 ILE 17 HG12 -0.06 -0.00 -0.23 -0.04 1.49 1.15 2cryA19 ILE 17 HG13 -0.08 -0.10 -0.28 -0.04 1.21 0.71 2cryA19 ILE 17 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.64 2cryA19 ILE 17 HD13 -0.17 -0.00 -0.17 -0.04 0.88 0.50 2cryA19 SER 18 H 0.05 0.36 0.20 -0.55 8.46 8.51 2cryA19 SER 18 HA 0.01 0.09 0.54 -0.75 4.49 4.38 2cryA19 SER 18 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 2cryA19 SER 18 HB3 0.09 0.02 0.25 -0.04 3.93 4.25 2cryA19 SER 19 H 0.07 0.24 0.23 -0.55 8.46 8.46 2cryA19 SER 19 HA 0.01 0.13 0.37 -0.75 4.49 4.25 2cryA19 SER 19 HB2 -0.03 -0.03 -0.11 -0.04 3.95 3.73 2cryA19 SER 19 HB3 -0.03 -0.07 0.18 -0.04 3.93 3.97 2cryA19 THR 20 H -0.02 0.16 0.11 -0.55 8.28 7.99 2cryA19 THR 20 HA -0.01 0.11 1.03 -0.75 4.39 4.77 2cryA19 THR 20 HB 0.02 -0.17 0.07 -0.04 4.32 4.19 2cryA19 THR 20 HG23 0.16 -0.02 -0.38 -0.04 1.22 0.94 2cryA19 GLN 21 H -0.09 0.31 0.30 -0.55 8.47 8.45 2cryA19 GLN 21 HA -0.27 0.24 0.92 -0.75 4.36 4.49 2cryA19 GLN 21 HB2 -0.67 0.03 -0.05 -0.04 2.15 1.42 2cryA19 GLN 21 HB3 -0.07 -0.10 0.12 -0.04 2.02 1.92 2cryA19 GLN 21 HG2 -0.02 -0.03 -0.19 -0.04 2.40 2.12 2cryA19 GLN 21 HG3 -0.13 0.04 0.03 -0.04 2.39 2.29 2cryA19 GLN 21 HE21 0.03 0.01 -0.03 -0.04 6.97 6.93 2cryA19 GLN 21 HE22 0.12 -0.01 -0.04 -0.04 7.69 7.73 2cryA19 THR 22 H -0.02 -0.09 0.21 -0.55 8.28 7.84 2cryA19 THR 22 HA 0.06 0.10 0.68 -0.75 4.39 4.48 2cryA19 THR 22 HB 0.01 0.09 0.29 -0.04 4.32 4.67 2cryA19 THR 22 HG23 0.05 0.02 0.08 -0.04 1.22 1.34 2cryA19 GLN 23 H 0.05 0.21 0.13 -0.55 8.47 8.32 2cryA19 GLN 23 HA -0.10 0.18 0.80 -0.75 4.36 4.48 2cryA19 GLN 23 HB2 -0.25 0.04 0.02 -0.04 2.15 1.92 2cryA19 GLN 23 HB3 -0.35 0.03 0.20 -0.04 2.02 1.86 2cryA19 GLN 23 HG2 -0.06 -0.00 -0.44 -0.04 2.40 1.85 2cryA19 GLN 23 HG3 -0.08 0.02 -0.13 -0.04 2.39 2.15 2cryA19 GLN 23 HE21 0.00 0.09 -0.03 -0.04 6.97 6.99 2cryA19 GLN 23 HE22 0.04 0.09 -0.28 -0.04 7.69 7.50 2cryA19 HIS 24 H 0.03 0.17 -0.16 -0.55 8.41 7.91 2cryA19 HIS 24 HA -0.01 0.25 0.63 -0.75 4.63 4.76 2cryA19 HIS 24 HB2 -0.00 -0.06 0.05 -0.04 3.26 3.22 2cryA19 HIS 24 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 2cryA19 HIS 24 HD2 -0.03 0.07 0.07 -0.04 6.97 7.03 2cryA19 HIS 24 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 2cryA19 ALA 25 H 0.08 0.41 0.15 -0.55 8.40 8.50 2cryA19 ALA 25 HA 0.11 0.14 0.80 -0.75 4.34 4.63 2cryA19 ALA 25 HB3 0.29 -0.00 -0.16 -0.04 1.41 1.50 2cryA19 LEU 26 H 0.09 0.21 0.03 -0.55 8.37 8.16 2cryA19 LEU 26 HA 0.17 0.16 0.83 -0.75 4.35 4.74 2cryA19 LEU 26 HB2 0.05 0.02 -0.02 -0.04 1.64 1.65 2cryA19 LEU 26 HB3 0.08 -0.00 0.12 -0.04 1.64 1.79 2cryA19 LEU 26 HG 0.05 0.02 -0.18 -0.04 1.64 1.49 2cryA19 LEU 26 HD13 0.05 -0.04 -0.28 -0.04 0.93 0.62 2cryA19 LEU 26 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 2cryA19 HIS 27 H 0.18 0.10 0.12 -0.55 8.41 8.26 2cryA19 HIS 27 HA 0.02 0.16 0.40 -0.75 4.63 4.46 2cryA19 HIS 27 HB2 0.04 0.01 0.11 -0.04 3.26 3.38 2cryA19 HIS 27 HB3 0.03 -0.01 0.12 -0.04 3.20 3.29 2cryA19 HIS 27 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 2cryA19 HIS 27 HE1 -0.01 0.03 0.04 -0.04 7.75 7.76 2cryA19 GLY 28 H -0.58 0.18 0.14 -0.55 8.43 7.63 2cryA19 GLY 28 HA2 -0.42 -0.01 0.45 -0.51 4.01 3.52 2cryA19 GLY 28 HA3 -0.32 0.10 0.57 -0.51 4.01 3.86 2cryA19 GLU 29 H -0.09 0.43 -0.58 -0.55 8.60 7.81 2cryA19 GLU 29 HA -0.06 0.06 0.42 -0.75 4.29 3.95 2cryA19 GLU 29 HB2 -0.01 0.01 -0.05 -0.04 2.09 2.01 2cryA19 GLU 29 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.99 2cryA19 GLU 29 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.29 2cryA19 GLU 29 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 2cryA19 LYS 30 H -0.04 0.13 0.15 -0.55 8.42 8.10 2cryA19 LYS 30 HA -0.08 0.33 0.96 -0.75 4.32 4.77 2cryA19 LYS 30 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.90 2cryA19 LYS 30 HB3 -0.08 -0.09 -0.10 -0.04 1.79 1.48 2cryA19 LYS 30 HG2 -0.08 0.05 -0.13 -0.04 1.46 1.26 2cryA19 LYS 30 HG3 -0.06 0.00 -0.03 -0.04 1.46 1.33 2cryA19 LYS 30 HD2 -0.06 -0.00 -0.09 -0.04 1.69 1.50 2cryA19 LYS 30 HD3 -0.08 -0.04 -0.24 -0.04 1.68 1.28 2cryA19 LYS 30 HE2 -0.05 -0.00 -0.08 -0.04 2.99 2.81 2cryA19 LYS 30 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 2cryA19 GLY 31 H -0.08 0.35 0.16 -0.55 8.43 8.32 2cryA19 GLY 31 HA2 0.00 0.09 0.49 -0.51 4.01 4.09 2cryA19 GLY 31 HA3 -0.04 0.03 0.33 -0.51 4.01 3.82 2cryA19 GLN 32 H -0.03 0.34 0.33 -0.55 8.47 8.56 2cryA19 GLN 32 HA -0.12 0.24 0.59 -0.75 4.36 4.31 2cryA19 GLN 32 HB2 -0.04 0.04 0.06 -0.04 2.15 2.16 2cryA19 GLN 32 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.97 2cryA19 GLN 32 HG2 -0.05 -0.07 -0.19 -0.04 2.40 2.04 2cryA19 GLN 32 HG3 -0.08 -0.00 -0.19 -0.04 2.39 2.07 2cryA19 GLN 32 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.79 2cryA19 GLN 32 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 2cryA19 ILE 33 H -0.17 0.24 0.16 -0.55 8.25 7.93 2cryA19 ILE 33 HA -0.03 0.20 0.97 -0.75 4.18 4.57 2cryA19 ILE 33 HB -0.32 -0.03 0.21 -0.04 1.89 1.72 2cryA19 ILE 33 HG12 -0.08 0.08 -0.19 -0.04 1.49 1.26 2cryA19 ILE 33 HG13 -0.21 0.10 -0.47 -0.04 1.21 0.59 2cryA19 ILE 33 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.92 2cryA19 ILE 33 HD13 -0.49 -0.01 -0.10 -0.04 0.88 0.24 2cryA19 LYS 34 H 0.02 0.09 0.12 -0.55 8.42 8.10 2cryA19 LYS 34 HA 0.11 0.17 0.65 -0.75 4.32 4.50 2cryA19 LYS 34 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 2cryA19 LYS 34 HB3 0.10 -0.13 0.16 -0.04 1.79 1.87 2cryA19 LYS 34 HG2 0.31 0.07 -0.28 -0.04 1.46 1.52 2cryA19 LYS 34 HG3 0.14 0.02 -0.12 -0.04 1.46 1.46 2cryA19 LYS 34 HD2 0.21 -0.03 -0.07 -0.04 1.69 1.76 2cryA19 LYS 34 HD3 0.25 0.03 -0.12 -0.04 1.68 1.81 2cryA19 LYS 34 HE2 0.08 0.03 -0.09 -0.04 2.99 2.97 2cryA19 LYS 34 HE3 0.07 -0.03 -0.08 -0.04 2.99 2.91 2cryA19 CYS 35 H 0.25 0.48 0.15 -0.55 8.50 8.82 2cryA19 CYS 35 HA 0.18 0.11 0.71 -0.75 4.58 4.82 2cryA19 CYS 35 HB2 0.36 0.15 0.24 -0.04 2.97 3.68 2cryA19 CYS 35 HB3 0.16 -0.02 -0.11 -0.04 2.97 2.95 2cryA19 PHE 36 H 0.25 0.77 0.33 -0.55 8.34 9.14 2cryA19 PHE 36 HA 0.03 0.10 0.74 -0.75 4.62 4.74 2cryA19 PHE 36 HB2 0.02 0.27 0.27 -0.04 3.15 3.67 2cryA19 PHE 36 HB3 0.01 -0.04 0.09 -0.04 3.06 3.08 2cryA19 PHE 36 HD2 0.03 -0.04 -0.29 -0.04 7.28 6.94 2cryA19 PHE 36 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.23 2cryA19 PHE 36 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 2cryA19 ILE 37 H 0.06 0.45 0.29 -0.55 8.25 8.50 2cryA19 ILE 37 HA 0.03 0.18 0.92 -0.75 4.18 4.55 2cryA19 ILE 37 HB 0.02 0.03 0.02 -0.04 1.89 1.93 2cryA19 ILE 37 HG12 0.01 0.01 -0.20 -0.04 1.49 1.27 2cryA19 ILE 37 HG13 0.08 -0.04 -0.32 -0.04 1.21 0.89 2cryA19 ILE 37 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2cryA19 ILE 37 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.74 2cryA19 ARG 38 H 0.00 0.70 0.31 -0.55 8.46 8.91 2cryA19 ARG 38 HA -0.04 0.25 0.72 -0.75 4.34 4.51 2cryA19 ARG 38 HB2 -0.01 -0.00 0.18 -0.04 1.90 2.03 2cryA19 ARG 38 HB3 -0.03 0.05 0.21 -0.04 1.80 1.99 2cryA19 ARG 38 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.63 2cryA19 ARG 38 HG3 -0.00 -0.08 -0.21 -0.04 1.67 1.34 2cryA19 ARG 38 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 2cryA19 ARG 38 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2cryA19 SER 39 H -0.03 0.09 -0.57 -0.55 8.46 7.41 2cryA19 SER 39 HA -0.06 0.14 0.53 -0.75 4.49 4.34 2cryA19 SER 39 HB2 -0.03 -0.22 0.02 -0.04 3.95 3.68 2cryA19 SER 39 HB3 -0.02 -0.04 -0.01 -0.04 3.93 3.83 2cryA19 THR 40 H -0.12 0.25 -0.08 -0.55 8.28 7.78 2cryA19 THR 40 HA -0.07 -0.05 0.52 -0.75 4.39 4.04 2cryA19 THR 40 HB -0.10 -0.01 0.05 -0.04 4.32 4.23 2cryA19 THR 40 HG23 -0.07 -0.00 0.00 -0.04 1.22 1.11 2cryA19 PRO 41 HA -0.04 0.11 0.31 -0.51 4.44 4.32 2cryA19 PRO 41 HB2 0.06 0.13 0.01 -0.04 2.28 2.45 2cryA19 PRO 41 HB3 0.04 -0.01 0.11 -0.04 2.02 2.11 2cryA19 PRO 41 HG2 0.20 -0.01 -0.01 -0.04 2.03 2.17 2cryA19 PRO 41 HG3 0.26 -0.01 0.07 -0.04 2.03 2.31 2cryA19 PRO 41 HD2 -0.88 0.13 0.36 -0.04 3.68 3.25 2cryA19 PRO 41 HD3 -0.17 0.06 0.25 -0.04 3.65 3.76 2cryA19 PRO 42 HA 0.00 0.01 0.25 -0.51 4.44 4.19 2cryA19 PRO 42 HB2 0.03 0.11 -0.03 -0.04 2.28 2.35 2cryA19 PRO 42 HB3 0.01 0.03 -0.01 -0.04 2.02 2.02 2cryA19 PRO 42 HG2 0.03 0.02 -0.03 -0.04 2.03 2.02 2cryA19 PRO 42 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 2cryA19 PRO 42 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 2cryA19 PRO 42 HD3 -0.00 0.19 0.13 -0.04 3.65 3.92 2cryA19 PRO 43 HA 0.09 -0.01 0.37 -0.51 4.44 4.39 2cryA19 PRO 43 HB2 0.10 0.09 -0.03 -0.04 2.28 2.40 2cryA19 PRO 43 HB3 0.04 -0.07 -0.06 -0.04 2.02 1.90 2cryA19 PRO 43 HG2 0.06 0.06 -0.06 -0.04 2.03 2.05 2cryA19 PRO 43 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.96 2cryA19 PRO 43 HD2 0.03 0.11 0.13 -0.04 3.68 3.91 2cryA19 PRO 43 HD3 0.01 0.06 0.10 -0.04 3.65 3.78 2cryA19 ASP 44 H 0.13 0.56 0.52 -0.55 8.40 9.07 2cryA19 ASP 44 HA 0.08 0.17 0.76 -0.75 4.63 4.88 2cryA19 ASP 44 HB2 0.10 0.01 0.16 -0.04 2.71 2.93 2cryA19 ASP 44 HB3 0.06 -0.01 0.07 -0.04 2.70 2.77 2cryA19 ARG 45 H 0.20 0.37 0.29 -0.55 8.46 8.77 2cryA19 ARG 45 HA 0.13 0.21 0.86 -0.75 4.34 4.78 2cryA19 ARG 45 HB2 0.03 0.05 -0.08 -0.04 1.90 1.86 2cryA19 ARG 45 HB3 0.16 -0.04 0.02 -0.04 1.80 1.91 2cryA19 ARG 45 HG2 0.26 -0.01 -0.38 -0.04 1.67 1.50 2cryA19 ARG 45 HG3 0.05 0.01 0.01 -0.04 1.67 1.69 2cryA19 ARG 45 HD2 -0.39 -0.00 -0.11 -0.04 3.22 2.68 2cryA19 ARG 45 HD3 -0.20 0.00 -0.06 -0.04 3.22 2.93 2cryA19 ILE 46 H 0.20 0.27 0.16 -0.55 8.25 8.33 2cryA19 ILE 46 HA 0.29 0.20 0.90 -0.75 4.18 4.82 2cryA19 ILE 46 HB 0.18 0.01 -0.02 -0.04 1.89 2.01 2cryA19 ILE 46 HG12 0.06 -0.05 0.01 -0.04 1.49 1.47 2cryA19 ILE 46 HG13 0.14 -0.09 -0.86 -0.04 1.21 0.36 2cryA19 ILE 46 HG23 0.05 0.02 -0.14 -0.04 0.93 0.82 2cryA19 ILE 46 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.77 2cryA19 ALA 47 H 0.17 0.86 0.34 -0.55 8.40 9.22 2cryA19 ALA 47 HA 0.22 0.16 0.86 -0.75 4.34 4.82 2cryA19 ALA 47 HB3 0.27 -0.01 -0.12 -0.04 1.41 1.51 2cryA19 TRP 48 H 0.33 0.49 -0.05 -0.55 7.97 8.19 2cryA19 TRP 48 HA 0.11 0.26 1.00 -0.75 4.62 5.24 2cryA19 TRP 48 HB2 0.17 0.22 0.21 -0.04 3.23 3.79 2cryA19 TRP 48 HB3 0.35 -0.06 0.04 -0.04 3.23 3.52 2cryA19 TRP 48 HD1 0.09 0.08 -0.18 -0.04 7.22 7.17 2cryA19 TRP 48 HE1 0.06 -0.06 -0.19 -0.04 10.20 9.97 2cryA19 TRP 48 HE3 0.21 -0.02 -0.17 -0.04 7.59 7.56 2cryA19 TRP 48 HZ2 0.03 0.15 -0.02 -0.04 7.44 7.57 2cryA19 TRP 48 HZ3 -0.03 -0.01 -0.14 -0.04 7.13 6.91 2cryA19 TRP 48 HH2 -0.01 -0.03 -0.11 -0.04 7.19 7.00 2cryA19 SER 49 H 0.01 0.54 0.21 -0.55 8.46 8.67 2cryA19 SER 49 HA -0.81 0.10 0.93 -0.75 4.49 3.96 2cryA19 SER 49 HB2 -0.31 0.17 -0.07 -0.04 3.95 3.69 2cryA19 SER 49 HB3 -0.17 -0.15 -0.09 -0.04 3.93 3.48 2cryA19 TRP 50 H -1.24 0.04 0.07 -0.55 7.97 6.30 2cryA19 TRP 50 HA 0.06 0.20 1.06 -0.75 4.62 5.19 2cryA19 TRP 50 HB2 -0.08 0.03 0.02 -0.04 3.23 3.16 2cryA19 TRP 50 HB3 0.11 -0.03 -0.01 -0.04 3.23 3.26 2cryA19 TRP 50 HD1 -0.01 0.02 0.11 -0.04 7.22 7.30 2cryA19 TRP 50 HE1 0.01 -0.01 0.06 -0.04 10.20 10.22 2cryA19 TRP 50 HE3 0.25 -0.03 -0.38 -0.04 7.59 7.39 2cryA19 TRP 50 HZ2 -0.17 -0.02 -0.03 -0.04 7.44 7.18 2cryA19 TRP 50 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.07 2cryA19 TRP 50 HH2 -0.28 -0.02 -0.05 -0.04 7.19 6.79 2cryA19 LYS 51 H -0.20 -0.11 0.16 -0.55 8.42 7.71 2cryA19 LYS 51 HA 0.03 0.30 0.94 -0.75 4.32 4.84 2cryA19 LYS 51 HB2 0.17 -0.22 0.24 -0.04 1.87 2.02 2cryA19 LYS 51 HB3 0.07 0.06 0.06 -0.04 1.79 1.94 2cryA19 LYS 51 HG2 0.23 0.01 -0.15 -0.04 1.46 1.52 2cryA19 LYS 51 HG3 0.20 -0.02 0.03 -0.04 1.46 1.63 2cryA19 LYS 51 HD2 0.05 0.07 0.05 -0.04 1.69 1.82 2cryA19 LYS 51 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 2cryA19 LYS 51 HE2 0.07 -0.05 0.01 -0.04 2.99 2.98 2cryA19 LYS 51 HE3 0.04 0.03 0.01 -0.04 2.99 3.02 2cryA19 GLU 52 H -0.12 -0.11 0.23 -0.55 8.60 8.06 2cryA19 GLU 52 HA -0.11 0.30 0.89 -0.75 4.29 4.62 2cryA19 GLU 52 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 2cryA19 GLU 52 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 2cryA19 GLU 52 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 2cryA19 GLU 52 HG3 -0.02 0.01 -0.25 -0.04 2.34 2.04 2cryA19 ASN 53 H -0.43 -0.24 0.19 -0.55 8.53 7.52 2cryA19 ASN 53 HA -0.22 0.16 0.54 -0.75 4.76 4.49 2cryA19 ASN 53 HB2 -0.59 -0.09 0.14 -0.04 2.88 2.30 2cryA19 ASN 53 HB3 -0.25 0.06 0.03 -0.04 2.79 2.58 2cryA19 ASN 53 HD21 0.39 -0.10 0.08 -0.04 7.03 7.37 2cryA19 ASN 53 HD22 0.22 0.05 0.01 -0.04 7.74 7.99 2cryA19 VAL 54 H -0.25 0.16 0.05 -0.55 8.24 7.65 2cryA19 VAL 54 HA -0.41 0.18 0.49 -0.75 4.13 3.63 2cryA19 VAL 54 HB -0.10 -0.03 0.04 -0.04 2.12 2.00 2cryA19 VAL 54 HG13 -0.02 -0.01 -0.27 -0.04 0.97 0.62 2cryA19 VAL 54 HG23 -0.18 0.06 -0.39 -0.04 0.95 0.41 2cryA19 LEU 55 H -0.04 0.72 0.07 -0.55 8.37 8.56 2cryA19 LEU 55 HA 0.10 0.14 0.89 -0.75 4.35 4.72 2cryA19 LEU 55 HB2 0.33 -0.00 -0.02 -0.04 1.64 1.91 2cryA19 LEU 55 HB3 0.33 0.04 0.14 -0.04 1.64 2.11 2cryA19 LEU 55 HG 0.15 -0.04 -0.35 -0.04 1.64 1.36 2cryA19 LEU 55 HD13 0.14 -0.01 -0.18 -0.04 0.93 0.84 2cryA19 LEU 55 HD23 0.19 -0.02 -0.20 -0.04 0.89 0.81 2cryA19 GLU 56 H 0.09 0.23 0.13 -0.55 8.60 8.50 2cryA19 GLU 56 HA 0.18 0.13 0.71 -0.75 4.29 4.56 2cryA19 GLU 56 HB2 0.06 -0.03 0.16 -0.04 2.09 2.24 2cryA19 GLU 56 HB3 0.08 0.06 0.09 -0.04 1.99 2.18 2cryA19 GLU 56 HG2 0.07 0.03 -0.03 -0.04 2.34 2.37 2cryA19 GLU 56 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.28 2cryA19 SER 57 H 0.10 0.12 0.05 -0.55 8.46 8.18 2cryA19 SER 57 HA 0.10 0.08 0.39 -0.75 4.49 4.31 2cryA19 SER 57 HB2 0.07 -0.07 -0.16 -0.04 3.95 3.75 2cryA19 SER 57 HB3 0.06 -0.01 0.03 -0.04 3.93 3.97 2cryA19 GLY 58 H 0.05 0.33 0.24 -0.55 8.43 8.51 2cryA19 GLY 58 HA2 0.03 0.05 0.37 -0.51 4.01 3.96 2cryA19 GLY 58 HA3 0.05 0.18 0.91 -0.51 4.01 4.64 2cryA19 THR 59 H 0.04 0.20 0.21 -0.55 8.28 8.18 2cryA19 THR 59 HA 0.06 0.38 1.13 -0.75 4.39 5.21 2cryA19 THR 59 HB 0.02 -0.04 0.15 -0.04 4.32 4.40 2cryA19 THR 59 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2cryA19 SER 60 H 0.12 0.56 0.19 -0.55 8.46 8.79 2cryA19 SER 60 HA 0.08 0.02 0.54 -0.75 4.49 4.38 2cryA19 SER 60 HB2 0.09 0.11 -0.38 -0.04 3.95 3.73 2cryA19 SER 60 HB3 0.15 -0.00 -0.10 -0.04 3.93 3.94 2cryA19 GLY 61 H 0.09 0.18 0.16 -0.55 8.43 8.31 2cryA19 GLY 61 HA2 0.10 0.06 0.34 -0.51 4.01 4.00 2cryA19 GLY 61 HA3 0.28 0.11 0.44 -0.51 4.01 4.32 2cryA19 ARG 62 H -0.01 0.04 -0.11 -0.55 8.46 7.83 2cryA19 ARG 62 HA -0.13 -0.02 0.24 -0.75 4.34 3.68 2cryA19 ARG 62 HB2 -0.31 0.18 -0.29 -0.04 1.90 1.45 2cryA19 ARG 62 HB3 -0.35 0.12 0.21 -0.04 1.80 1.75 2cryA19 ARG 62 HG2 -0.11 -0.07 -0.03 -0.04 1.67 1.42 2cryA19 ARG 62 HG3 -0.09 -0.09 -0.13 -0.04 1.67 1.32 2cryA19 ARG 62 HD2 -0.16 0.41 -0.09 -0.04 3.22 3.34 2cryA19 ARG 62 HD3 -0.09 -0.07 -0.08 -0.04 3.22 2.94 2cryA19 TYR 63 H 0.05 0.02 -0.60 -0.55 8.29 7.21 2cryA19 TYR 63 HA -0.13 0.35 1.04 -0.75 4.56 5.06 2cryA19 TYR 63 HB2 0.05 0.22 0.06 -0.04 3.06 3.35 2cryA19 TYR 63 HB3 -0.07 -0.05 -0.00 -0.04 2.98 2.82 2cryA19 TYR 63 HD2 -0.16 0.03 0.00 -0.04 7.15 6.98 2cryA19 TYR 63 HE2 -0.29 -0.05 -0.01 -0.04 6.85 6.45 2cryA19 THR 64 H -0.00 0.51 0.18 -0.55 8.28 8.42 2cryA19 THR 64 HA 0.02 0.32 0.94 -0.75 4.39 4.92 2cryA19 THR 64 HB -0.06 -0.14 0.10 -0.04 4.32 4.18 2cryA19 THR 64 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.05 2cryA19 VAL 65 H 0.01 0.47 0.21 -0.55 8.24 8.38 2cryA19 VAL 65 HA -0.21 0.19 0.88 -0.75 4.13 4.24 2cryA19 VAL 65 HB 0.07 -0.17 -0.02 -0.04 2.12 1.97 2cryA19 VAL 65 HG13 0.16 0.05 -0.20 -0.04 0.97 0.94 2cryA19 VAL 65 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.74 2cryA19 GLU 66 H -0.06 0.62 0.33 -0.55 8.60 8.95 2cryA19 GLU 66 HA 0.04 0.05 0.76 -0.75 4.29 4.38 2cryA19 GLU 66 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.05 2cryA19 GLU 66 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2cryA19 GLU 66 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 2cryA19 GLU 66 HG3 -0.02 -0.03 -0.64 -0.04 2.34 1.61 2cryA19 THR 67 H 0.07 0.16 0.21 -0.55 8.28 8.17 2cryA19 THR 67 HA 0.10 0.21 1.14 -0.75 4.39 5.09 2cryA19 THR 67 HB 0.08 0.01 0.06 -0.04 4.32 4.43 2cryA19 THR 67 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 2cryA19 ILE 68 H 0.06 0.50 0.42 -0.55 8.25 8.68 2cryA19 ILE 68 HA 0.03 0.18 0.84 -0.75 4.18 4.47 2cryA19 ILE 68 HB 0.02 -0.05 -0.06 -0.04 1.89 1.77 2cryA19 ILE 68 HG12 0.03 0.11 -0.37 -0.04 1.49 1.22 2cryA19 ILE 68 HG13 0.04 0.04 -0.30 -0.04 1.21 0.95 2cryA19 ILE 68 HG23 0.01 0.03 0.07 -0.04 0.93 1.00 2cryA19 ILE 68 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2cryA19 SER 69 H 0.01 0.19 0.17 -0.55 8.46 8.28 2cryA19 SER 69 HA 0.00 0.22 1.22 -0.75 4.49 5.18 2cryA19 SER 69 HB2 0.01 -0.07 0.19 -0.04 3.95 4.04 2cryA19 SER 69 HB3 0.00 0.14 0.08 -0.04 3.93 4.11 2cryA19 THR 70 H -0.03 0.34 -0.10 -0.55 8.28 7.94 2cryA19 THR 70 HA -0.03 0.21 0.88 -0.75 4.39 4.69 2cryA19 THR 70 HB -0.09 -0.08 0.03 -0.04 4.32 4.13 2cryA19 THR 70 HG23 -0.05 0.03 -0.24 -0.04 1.22 0.92 2cryA19 GLU 71 H -0.04 0.14 0.11 -0.55 8.60 8.26 2cryA19 GLU 71 HA -0.03 0.12 0.34 -0.75 4.29 3.97 2cryA19 GLU 71 HB2 -0.03 0.07 0.00 -0.04 2.09 2.09 2cryA19 GLU 71 HB3 -0.03 0.02 0.12 -0.04 1.99 2.07 2cryA19 GLU 71 HG2 -0.03 0.05 0.04 -0.04 2.34 2.35 2cryA19 GLU 71 HG3 -0.06 -0.15 0.13 -0.04 2.34 2.22 2cryA19 GLU 72 H -0.08 -0.01 -0.24 -0.55 8.60 7.71 2cryA19 GLU 72 HA -0.06 0.08 0.36 -0.75 4.29 3.92 2cryA19 GLU 72 HB2 -0.10 0.05 0.00 -0.04 2.09 1.99 2cryA19 GLU 72 HB3 -0.11 -0.04 0.03 -0.04 1.99 1.84 2cryA19 GLU 72 HG2 -0.18 -0.16 -0.10 -0.04 2.34 1.86 2cryA19 GLU 72 HG3 -0.18 0.12 -0.25 -0.04 2.34 1.99 2cryA19 GLY 73 H -0.07 0.13 -0.72 -0.55 8.43 7.23 2cryA19 GLY 73 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 2cryA19 GLY 73 HA3 -0.05 0.14 0.74 -0.51 4.01 4.34 2cryA19 VAL 74 H -0.04 0.64 0.33 -0.55 8.24 8.62 2cryA19 VAL 74 HA -0.01 -0.01 0.99 -0.75 4.13 4.35 2cryA19 VAL 74 HB 0.03 -0.03 0.20 -0.04 2.12 2.27 2cryA19 VAL 74 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2cryA19 VAL 74 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 2cryA19 ILE 75 H 0.04 0.62 0.34 -0.55 8.25 8.69 2cryA19 ILE 75 HA 0.09 0.24 0.90 -0.75 4.18 4.65 2cryA19 ILE 75 HB 0.04 -0.08 -0.00 -0.04 1.89 1.81 2cryA19 ILE 75 HG12 -0.10 0.12 0.08 -0.04 1.49 1.56 2cryA19 ILE 75 HG13 -0.09 -0.14 -0.70 -0.04 1.21 0.24 2cryA19 ILE 75 HG23 0.17 0.00 -0.22 -0.04 0.93 0.85 2cryA19 ILE 75 HD13 -0.17 -0.02 -0.15 -0.04 0.88 0.50 2cryA19 SER 76 H 0.19 0.31 0.22 -0.55 8.46 8.64 2cryA19 SER 76 HA 0.20 0.21 1.07 -0.75 4.49 5.21 2cryA19 SER 76 HB2 0.24 -0.03 0.01 -0.04 3.95 4.13 2cryA19 SER 76 HB3 0.54 -0.02 0.15 -0.04 3.93 4.56 2cryA19 THR 77 H 0.08 0.71 0.40 -0.55 8.28 8.92 2cryA19 THR 77 HA -0.01 0.31 0.91 -0.75 4.39 4.85 2cryA19 THR 77 HB -0.02 0.04 0.06 -0.04 4.32 4.36 2cryA19 THR 77 HG23 -0.04 -0.04 -0.18 -0.04 1.22 0.92 2cryA19 LEU 78 H -0.30 0.23 0.22 -0.55 8.37 7.97 2cryA19 LEU 78 HA -0.39 0.37 1.09 -0.75 4.35 4.67 2cryA19 LEU 78 HB2 -1.65 0.01 -0.09 -0.04 1.64 -0.13 2cryA19 LEU 78 HB3 -1.21 0.01 0.15 -0.04 1.64 0.54 2cryA19 LEU 78 HG -0.37 0.08 -0.41 -0.04 1.64 0.89 2cryA19 LEU 78 HD13 -0.37 -0.03 -0.16 -0.04 0.93 0.34 2cryA19 LEU 78 HD23 -0.66 -0.01 -0.09 -0.04 0.89 0.09 2cryA19 THR 79 H -0.17 0.69 0.27 -0.55 8.28 8.52 2cryA19 THR 79 HA -0.14 0.11 0.56 -0.75 4.39 4.17 2cryA19 THR 79 HB -0.09 -0.01 -0.04 -0.04 4.32 4.15 2cryA19 THR 79 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 2cryA19 ILE 80 H -0.13 0.08 -0.13 -0.55 8.25 7.51 2cryA19 ILE 80 HA -0.29 0.39 1.04 -0.75 4.18 4.56 2cryA19 ILE 80 HB -0.19 -0.19 0.19 -0.04 1.89 1.66 2cryA19 ILE 80 HG12 -0.08 0.02 -0.10 -0.04 1.49 1.29 2cryA19 ILE 80 HG13 -0.17 -0.06 -0.70 -0.04 1.21 0.24 2cryA19 ILE 80 HG23 -0.45 0.05 -0.03 -0.04 0.93 0.46 2cryA19 ILE 80 HD13 -0.18 0.05 -0.03 -0.04 0.88 0.68 2cryA19 SER 81 H -0.21 0.36 0.01 -0.55 8.46 8.08 2cryA19 SER 81 HA -0.11 0.02 0.45 -0.75 4.49 4.09 2cryA19 SER 81 HB2 -0.10 -0.02 -0.01 -0.04 3.95 3.78 2cryA19 SER 81 HB3 -0.12 -0.01 0.01 -0.04 3.93 3.76 2cryA19 ASN 82 H -0.10 0.15 0.16 -0.55 8.53 8.19 2cryA19 ASN 82 HA -0.10 0.04 0.38 -0.75 4.76 4.32 2cryA19 ASN 82 HB2 -0.07 0.06 0.03 -0.04 2.88 2.85 2cryA19 ASN 82 HB3 -0.04 -0.02 0.16 -0.04 2.79 2.85 2cryA19 ASN 82 HD21 -0.10 0.09 0.16 -0.04 7.03 7.14 2cryA19 ASN 82 HD22 -0.07 -0.00 0.05 -0.04 7.74 7.69 2cryA19 ILE 83 H -0.12 0.16 -0.26 -0.55 8.25 7.48 2cryA19 ILE 83 HA -0.20 0.08 0.28 -0.75 4.18 3.59 2cryA19 ILE 83 HB -0.14 0.04 0.07 -0.04 1.89 1.82 2cryA19 ILE 83 HG12 -0.33 -0.00 -0.08 -0.04 1.49 1.04 2cryA19 ILE 83 HG13 -0.22 0.04 0.05 -0.04 1.21 1.03 2cryA19 ILE 83 HG23 -0.07 -0.04 -0.30 -0.04 0.93 0.48 2cryA19 ILE 83 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.66 2cryA19 VAL 84 H -0.21 0.15 0.18 -0.55 8.24 7.81 2cryA19 VAL 84 HA -0.05 0.22 0.92 -0.75 4.13 4.46 2cryA19 VAL 84 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 2cryA19 VAL 84 HG13 -0.05 0.09 -0.12 -0.04 0.97 0.86 2cryA19 VAL 84 HG23 -0.11 -0.04 0.04 -0.04 0.95 0.80 2cryA19 ARG 85 H -0.02 0.22 0.11 -0.55 8.46 8.22 2cryA19 ARG 85 HA 0.06 0.09 0.27 -0.75 4.34 4.00 2cryA19 ARG 85 HB2 0.05 -0.02 0.12 -0.04 1.90 2.00 2cryA19 ARG 85 HB3 0.14 0.07 -0.03 -0.04 1.80 1.94 2cryA19 ARG 85 HG2 0.31 0.03 0.05 -0.04 1.67 2.02 2cryA19 ARG 85 HG3 0.15 -0.02 0.08 -0.04 1.67 1.84 2cryA19 ARG 85 HD2 0.06 0.01 0.03 -0.04 3.22 3.27 2cryA19 ARG 85 HD3 0.09 0.04 0.02 -0.04 3.22 3.32 2cryA19 ALA 86 H -0.08 0.01 -0.55 -0.55 8.40 7.24 2cryA19 ALA 86 HA -0.02 0.05 0.34 -0.75 4.34 3.96 2cryA19 ALA 86 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2cryA19 ASP 87 H -0.25 0.41 -0.09 -0.55 8.40 7.92 2cryA19 ASP 87 HA -0.13 -0.01 0.31 -0.75 4.63 4.05 2cryA19 ASP 87 HB2 -0.54 0.07 0.01 -0.04 2.71 2.21 2cryA19 ASP 87 HB3 -0.05 0.04 -0.08 -0.04 2.70 2.57 2cryA19 PHE 88 H -0.54 0.25 -0.47 -0.55 8.34 7.04 2cryA19 PHE 88 HA 0.05 0.19 0.43 -0.75 4.62 4.54 2cryA19 PHE 88 HB2 0.01 0.00 0.11 -0.04 3.15 3.23 2cryA19 PHE 88 HB3 0.02 0.05 0.10 -0.04 3.06 3.19 2cryA19 PHE 88 HD2 0.03 0.03 -0.27 -0.04 7.28 7.04 2cryA19 PHE 88 HE2 0.03 -0.07 -0.22 -0.04 7.38 7.07 2cryA19 PHE 88 HZ 0.03 -0.01 -0.39 -0.04 7.32 6.90 2cryA19 GLN 89 H 0.08 0.20 0.01 -0.55 8.47 8.21 2cryA19 GLN 89 HA 0.05 0.02 0.44 -0.75 4.36 4.12 2cryA19 GLN 89 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 2cryA19 GLN 89 HB3 0.02 -0.06 0.06 -0.04 2.02 2.01 2cryA19 GLN 89 HG2 0.07 0.01 0.00 -0.04 2.40 2.44 2cryA19 GLN 89 HG3 0.08 0.03 0.00 -0.04 2.39 2.46 2cryA19 GLN 89 HE21 0.06 -0.04 -0.10 -0.04 6.97 6.85 2cryA19 GLN 89 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2cryA19 THR 90 H -0.08 0.51 -0.26 -0.55 8.28 7.89 2cryA19 THR 90 HA -0.05 -0.05 0.48 -0.75 4.39 4.01 2cryA19 THR 90 HB -0.36 0.11 0.00 -0.04 4.32 4.03 2cryA19 THR 90 HG23 -0.06 0.00 -0.09 -0.04 1.22 1.04 2cryA19 ILE 91 H -0.04 0.04 0.13 -0.55 8.25 7.83 2cryA19 ILE 91 HA -0.08 0.18 0.77 -0.75 4.18 4.30 2cryA19 ILE 91 HB 0.03 0.01 0.11 -0.04 1.89 2.00 2cryA19 ILE 91 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2cryA19 ILE 91 HG13 -0.01 0.12 -0.08 -0.04 1.21 1.20 2cryA19 ILE 91 HG23 0.04 0.01 -0.05 -0.04 0.93 0.89 2cryA19 ILE 91 HD13 0.01 0.03 0.07 -0.04 0.88 0.95 2cryA19 TYR 92 H 0.09 0.44 0.33 -0.55 8.29 8.60 2cryA19 TYR 92 HA 0.35 0.08 0.83 -0.75 4.56 5.06 2cryA19 TYR 92 HB2 0.22 0.16 0.23 -0.04 3.06 3.62 2cryA19 TYR 92 HB3 0.46 -0.07 -0.02 -0.04 2.98 3.31 2cryA19 TYR 92 HD2 0.20 -0.02 -0.05 -0.04 7.15 7.25 2cryA19 TYR 92 HE2 -0.25 -0.07 -0.07 -0.04 6.85 6.42 2cryA19 ASN 93 H 0.36 0.23 0.09 -0.55 8.53 8.66 2cryA19 ASN 93 HA -0.04 0.20 0.84 -0.75 4.76 5.00 2cryA19 ASN 93 HB2 0.03 0.31 0.12 -0.04 2.88 3.30 2cryA19 ASN 93 HB3 -0.08 -0.10 -0.06 -0.04 2.79 2.51 2cryA19 ASN 93 HD21 -0.02 -0.04 -0.12 -0.04 7.03 6.81 2cryA19 ASN 93 HD22 -0.06 -0.05 -0.18 -0.04 7.74 7.41 2cryA19 CYS 94 H -0.34 0.68 0.21 -0.55 8.50 8.51 2cryA19 CYS 94 HA -1.04 0.20 0.97 -0.75 4.58 3.95 2cryA19 CYS 94 HB2 -1.80 -0.00 -0.01 -0.04 2.97 1.13 2cryA19 CYS 94 HB3 -0.53 -0.04 0.17 -0.04 2.97 2.53 2cryA19 THR 95 H -0.38 0.56 0.33 -0.55 8.28 8.25 2cryA19 THR 95 HA -0.41 0.20 1.09 -0.75 4.39 4.52 2cryA19 THR 95 HB -0.33 -0.04 0.17 -0.04 4.32 4.08 2cryA19 THR 95 HG23 -1.13 0.02 0.07 -0.04 1.22 0.15 2cryA19 ALA 96 H -0.51 0.38 0.29 -0.55 8.40 8.01 2cryA19 ALA 96 HA -0.07 0.21 1.13 -0.75 4.34 4.86 2cryA19 ALA 96 HB3 -0.10 -0.04 0.01 -0.04 1.41 1.24 2cryA19 TRP 97 H 0.17 0.41 0.32 -0.55 7.97 8.33 2cryA19 TRP 97 HA 0.00 0.18 0.91 -0.75 4.62 4.96 2cryA19 TRP 97 HB2 0.00 -0.06 0.04 -0.04 3.23 3.18 2cryA19 TRP 97 HB3 0.00 0.01 -0.00 -0.04 3.23 3.20 2cryA19 TRP 97 HD1 -0.00 0.04 0.04 -0.04 7.22 7.26 2cryA19 TRP 97 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 2cryA19 TRP 97 HE3 -0.02 -0.03 -0.58 -0.04 7.59 6.93 2cryA19 TRP 97 HZ2 -0.03 -0.01 -0.07 -0.04 7.44 7.28 2cryA19 TRP 97 HZ3 -0.04 -0.05 -0.19 -0.04 7.13 6.81 2cryA19 TRP 97 HH2 -0.05 -0.01 -0.10 -0.04 7.19 6.98 2cryA19 ASN 98 H 0.14 0.74 0.28 -0.55 8.53 9.14 2cryA19 ASN 98 HA 0.15 0.06 1.03 -0.75 4.76 5.25 2cryA19 ASN 98 HB2 0.09 -0.03 -0.16 -0.04 2.88 2.74 2cryA19 ASN 98 HB3 0.17 -0.12 -0.01 -0.04 2.79 2.79 2cryA19 ASN 98 HD21 0.08 -0.03 -0.13 -0.04 7.03 6.92 2cryA19 ASN 98 HD22 0.14 0.12 -0.23 -0.04 7.74 7.73 2cryA19 SER 99 H 0.13 0.21 0.15 -0.55 8.46 8.39 2cryA19 SER 99 HA 0.02 0.07 0.32 -0.75 4.49 4.14 2cryA19 SER 99 HB2 -0.13 0.04 0.08 -0.04 3.95 3.90 2cryA19 SER 99 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2cryA19 PHE 100 H 0.30 -0.11 -0.89 -0.55 8.34 7.08 2cryA19 PHE 100 HA 0.02 0.13 0.56 -0.75 4.62 4.57 2cryA19 PHE 100 HB2 0.01 -0.02 -0.28 -0.04 3.15 2.83 2cryA19 PHE 100 HB3 0.00 -0.02 -0.32 -0.04 3.06 2.68 2cryA19 PHE 100 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.10 2cryA19 PHE 100 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 2cryA19 PHE 100 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 2cryA19 GLY 101 H 0.17 0.19 -0.02 -0.55 8.43 8.21 2cryA19 GLY 101 HA2 0.07 0.07 0.34 -0.51 4.01 3.99 2cryA19 GLY 101 HA3 0.06 0.02 0.52 -0.51 4.01 4.10 2cryA19 SER 102 H -0.02 0.33 0.25 -0.55 8.46 8.48 2cryA19 SER 102 HA -0.15 -0.05 0.42 -0.75 4.49 3.95 2cryA19 SER 102 HB2 -0.09 -0.06 -0.18 -0.04 3.95 3.58 2cryA19 SER 102 HB3 -0.45 0.06 0.16 -0.04 3.93 3.66 2cryA19 ASP 103 H -0.39 0.35 0.26 -0.55 8.40 8.08 2cryA19 ASP 103 HA -0.16 0.14 0.50 -0.75 4.63 4.36 2cryA19 ASP 103 HB2 -0.12 -0.08 0.08 -0.04 2.71 2.55 2cryA19 ASP 103 HB3 -0.10 0.25 0.06 -0.04 2.70 2.87 2cryA19 THR 104 H -0.14 0.25 0.14 -0.55 8.28 7.97 2cryA19 THR 104 HA -0.24 0.27 0.63 -0.75 4.39 4.29 2cryA19 THR 104 HB -0.15 -0.03 -0.05 -0.04 4.32 4.05 2cryA19 THR 104 HG23 -0.15 -0.00 -0.27 -0.04 1.22 0.75 2cryA19 GLU 105 H -0.19 0.44 0.19 -0.55 8.60 8.50 2cryA19 GLU 105 HA -0.07 0.19 1.03 -0.75 4.29 4.69 2cryA19 GLU 105 HB2 -0.06 0.10 -0.05 -0.04 2.09 2.03 2cryA19 GLU 105 HB3 -0.09 -0.10 0.02 -0.04 1.99 1.78 2cryA19 GLU 105 HG2 -0.01 0.01 -0.30 -0.04 2.34 1.99 2cryA19 GLU 105 HG3 -0.02 0.03 -0.28 -0.04 2.34 2.03 2cryA19 ILE 106 H -0.03 0.15 0.19 -0.55 8.25 8.02 2cryA19 ILE 106 HA 0.02 0.31 0.90 -0.75 4.18 4.66 2cryA19 ILE 106 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 2cryA19 ILE 106 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 2cryA19 ILE 106 HG13 -0.02 0.00 -0.10 -0.04 1.21 1.06 2cryA19 ILE 106 HG23 0.05 0.06 0.01 -0.04 0.93 1.01 2cryA19 ILE 106 HD13 -0.02 0.00 0.02 -0.04 0.88 0.84 2cryA19 ILE 107 H 0.15 0.66 0.27 -0.55 8.25 8.77 2cryA19 ILE 107 HA 0.10 0.10 0.73 -0.75 4.18 4.36 2cryA19 ILE 107 HB 0.31 -0.05 -0.02 -0.04 1.89 2.10 2cryA19 ILE 107 HG12 0.15 -0.08 -0.19 -0.04 1.49 1.32 2cryA19 ILE 107 HG13 0.08 0.25 -0.19 -0.04 1.21 1.31 2cryA19 ILE 107 HG23 0.16 -0.00 -0.22 -0.04 0.93 0.83 2cryA19 ILE 107 HD13 0.04 -0.04 -0.48 -0.04 0.88 0.37 2cryA19 ARG 108 H 0.10 0.17 0.06 -0.55 8.46 8.23 2cryA19 ARG 108 HA 0.13 0.26 1.03 -0.75 4.34 5.01 2cryA19 ARG 108 HB2 0.05 -0.07 0.17 -0.04 1.90 2.02 2cryA19 ARG 108 HB3 0.06 0.14 0.05 -0.04 1.80 2.00 2cryA19 ARG 108 HG2 0.06 -0.14 -0.21 -0.04 1.67 1.34 2cryA19 ARG 108 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.62 2cryA19 ARG 108 HD2 0.02 0.20 0.02 -0.04 3.22 3.41 2cryA19 ARG 108 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.07 2cryA19 LEU 109 H 0.34 0.25 0.07 -0.55 8.37 8.48 2cryA19 LEU 109 HA 0.14 0.00 0.40 -0.75 4.35 4.13 2cryA19 LEU 109 HB2 0.40 0.01 -0.01 -0.04 1.64 2.00 2cryA19 LEU 109 HB3 0.47 -0.00 -0.16 -0.04 1.64 1.91 2cryA19 LEU 109 HG 0.28 0.03 -0.16 -0.04 1.64 1.75 2cryA19 LEU 109 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.77 2cryA19 LEU 109 HD23 0.15 -0.01 -0.20 -0.04 0.89 0.79 2cryA19 LYS 110 H 0.02 0.15 0.11 -0.55 8.42 8.15 2cryA19 LYS 110 HA -0.26 0.14 0.80 -0.75 4.32 4.24 2cryA19 LYS 110 HB2 -0.11 0.05 0.02 -0.04 1.87 1.80 2cryA19 LYS 110 HB3 -0.16 -0.05 0.13 -0.04 1.79 1.67 2cryA19 LYS 110 HG2 -0.01 0.12 -0.14 -0.04 1.46 1.38 2cryA19 LYS 110 HG3 -0.01 0.15 -0.25 -0.04 1.46 1.31 2cryA19 LYS 110 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2cryA19 LYS 110 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.55 2cryA19 LYS 110 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2cryA19 LYS 110 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2cryA19 GLU 111 H -0.49 0.12 0.13 -0.55 8.60 7.82 2cryA19 GLU 111 HA -0.45 0.17 0.60 -0.75 4.29 3.86 2cryA19 GLU 111 HB2 -0.46 -0.03 0.13 -0.04 2.09 1.69 2cryA19 GLU 111 HB3 -0.19 0.20 0.01 -0.04 1.99 1.97 2cryA19 GLU 111 HG2 -0.09 -0.04 -0.06 -0.04 2.34 2.11 2cryA19 GLU 111 HG3 -0.10 -0.14 0.10 -0.04 2.34 2.16 2cryA19 GLN 112 H -0.05 0.14 0.15 -0.55 8.47 8.16 2cryA19 GLN 112 HA 0.16 0.12 0.42 -0.75 4.36 4.30 2cryA19 GLN 112 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 2cryA19 GLN 112 HB3 0.01 -0.12 0.10 -0.04 2.02 1.98 2cryA19 GLN 112 HG2 0.01 0.03 -0.28 -0.04 2.40 2.12 2cryA19 GLN 112 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 2cryA19 GLN 112 HE21 -0.04 0.02 -0.07 -0.04 6.97 6.84 2cryA19 GLN 112 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 2cryA19 GLY 113 H -0.02 -0.04 -0.17 -0.55 8.43 7.66 2cryA19 GLY 113 HA2 -0.01 0.30 0.84 -0.51 4.01 4.63 2cryA19 GLY 113 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 2cryA19 SER 114 H -0.01 0.17 0.05 -0.55 8.46 8.13 2cryA19 SER 114 HA -0.03 0.15 0.92 -0.75 4.49 4.78 2cryA19 SER 114 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 2cryA19 SER 114 HB3 -0.01 0.22 -0.11 -0.04 3.93 3.99 2cryA19 GLU 115 H -0.02 0.17 0.08 -0.55 8.60 8.28 2cryA19 GLU 115 HA -0.00 0.03 0.38 -0.75 4.29 3.94 2cryA19 GLU 115 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2cryA19 GLU 115 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.07 2cryA19 GLU 115 HG2 0.00 0.00 -0.02 -0.04 2.34 2.29 2cryA19 GLU 115 HG3 -0.00 0.04 -0.18 -0.04 2.34 2.16 2cryA19 MET 116 H -0.01 0.07 -0.05 -0.55 8.47 7.94 2cryA19 MET 116 HA -0.00 0.16 0.86 -0.75 4.52 4.78 2cryA19 MET 116 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.05 2cryA19 MET 116 HB3 -0.00 0.11 -0.04 -0.04 2.03 2.06 2cryA19 MET 116 HG2 -0.00 0.25 0.02 -0.04 2.63 2.86 2cryA19 MET 116 HG3 -0.00 -0.27 0.06 -0.04 2.56 2.31 2cryA19 MET 116 HE3 -0.00 -0.02 0.07 -0.04 2.10 2.10 2cryA19 SER 117 H -0.00 0.12 0.12 -0.55 8.46 8.15 2cryA19 SER 117 HA -0.00 0.08 0.34 -0.75 4.49 4.15 2cryA19 SER 117 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 2cryA19 SER 117 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.94 2cryA19 GLY 118 H -0.00 0.07 -0.10 -0.55 8.43 7.85 2cryA19 GLY 118 HA2 -0.00 0.26 0.92 -0.51 4.01 4.68 2cryA19 GLY 118 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.71 2cryA19 PRO 119 HA -0.00 0.09 0.36 -0.51 4.44 4.38 2cryA19 PRO 119 HB2 -0.00 0.00 -0.04 -0.04 2.28 2.20 2cryA19 PRO 119 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2cryA19 PRO 119 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.03 2cryA19 PRO 119 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 2cryA19 PRO 119 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 2cryA19 PRO 119 HD3 -0.00 0.22 0.18 -0.04 3.65 4.00 2cryA19 SER 120 H -0.00 0.02 -0.24 -0.55 8.46 7.70 2cryA19 SER 120 HA -0.00 -0.07 0.31 -0.75 4.49 3.97 2cryA19 SER 120 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 2cryA19 SER 120 HB3 -0.00 0.17 -0.10 -0.04 3.93 3.96 2cryA19 SER 121 H -0.00 0.03 0.16 -0.55 8.46 8.10 2cryA19 SER 121 HA 0.00 0.12 0.43 -0.75 4.49 4.29 2cryA19 SER 121 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2cryA19 SER 121 HB3 0.00 0.03 0.15 -0.04 3.93 4.06 2cryA19 GLY 122 H -0.00 0.03 -0.14 -0.55 8.43 7.77 2cryA19 GLY 122 HA2 -0.00 0.30 0.70 -0.51 4.01 4.50 2cryA19 GLY 122 HA3 -0.00 0.02 0.11 -0.51 4.01 3.64