============================================================================= 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 -9.137 -0.573 -10.531 -99.200 -91.000 HIS 27 0.900 -8.376 -13.752 -6.759 -99.200 -91.000 PHE 36 1.000 0.807 9.250 -6.782 -99.200 -91.000 TRP 48 1.040 4.224 -0.753 2.096 -99.200 -91.000 TRP6 48 1.020 2.063 -0.209 1.321 -99.200 -91.000 TRP 50 1.040 -1.166 -7.351 6.402 -99.200 -91.000 TRP6 50 1.020 0.824 -6.976 5.191 -99.200 -91.000 TYR 63 0.840 0.814 -9.683 1.256 -99.200 -91.000 PHE 88 1.000 -10.087 -7.815 -2.930 -99.200 -91.000 TYR 92 0.840 -3.617 -4.681 2.127 -99.200 -91.000 TRP 97 1.040 9.836 4.874 11.377 -99.200 -91.000 TRP6 97 1.020 8.815 2.987 10.397 -99.200 -91.000 PHE 100 1.000 13.717 17.506 7.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cryA18 GLY 1 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 2cryA18 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 2cryA18 SER 2 H 0.00 0.19 0.13 -0.55 8.46 8.25 2cryA18 SER 2 HA 0.01 0.09 0.66 -0.75 4.49 4.50 2cryA18 SER 2 HB2 0.01 0.13 -0.16 -0.04 3.95 3.89 2cryA18 SER 2 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.84 2cryA18 SER 3 H 0.01 0.26 0.20 -0.55 8.46 8.38 2cryA18 SER 3 HA 0.00 0.18 0.69 -0.75 4.49 4.61 2cryA18 SER 3 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 2cryA18 SER 3 HB3 0.00 -0.08 0.12 -0.04 3.93 3.93 2cryA18 GLY 4 H 0.00 0.18 0.12 -0.55 8.43 8.19 2cryA18 GLY 4 HA2 0.00 0.00 0.37 -0.51 4.01 3.88 2cryA18 GLY 4 HA3 0.00 0.20 0.53 -0.51 4.01 4.23 2cryA18 SER 5 H 0.00 0.19 0.08 -0.55 8.46 8.18 2cryA18 SER 5 HA 0.00 0.16 0.68 -0.75 4.49 4.58 2cryA18 SER 5 HB2 0.00 0.02 0.20 -0.04 3.95 4.13 2cryA18 SER 5 HB3 0.00 0.02 0.19 -0.04 3.93 4.11 2cryA18 SER 6 H 0.00 0.43 -0.60 -0.55 8.46 7.74 2cryA18 SER 6 HA 0.00 0.05 0.50 -0.75 4.49 4.29 2cryA18 SER 6 HB2 0.00 -0.01 -0.06 -0.04 3.95 3.83 2cryA18 SER 6 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2cryA18 GLY 7 H 0.00 0.16 0.01 -0.55 8.43 8.06 2cryA18 GLY 7 HA2 0.00 0.20 0.51 -0.51 4.01 4.21 2cryA18 GLY 7 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2cryA18 THR 8 H 0.00 0.32 -0.78 -0.55 8.28 7.26 2cryA18 THR 8 HA -0.00 -0.01 0.42 -0.75 4.39 4.04 2cryA18 THR 8 HB 0.00 0.04 0.01 -0.04 4.32 4.33 2cryA18 THR 8 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 2cryA18 LEU 9 H -0.00 0.08 0.21 -0.55 8.37 8.10 2cryA18 LEU 9 HA -0.01 0.06 0.47 -0.75 4.35 4.12 2cryA18 LEU 9 HB2 -0.01 -0.05 0.18 -0.04 1.64 1.73 2cryA18 LEU 9 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.59 2cryA18 LEU 9 HG -0.01 0.03 0.03 -0.04 1.64 1.65 2cryA18 LEU 9 HD13 -0.00 0.04 0.09 -0.04 0.93 1.01 2cryA18 LEU 9 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 2cryA18 THR 10 H -0.01 0.23 0.20 -0.55 8.28 8.15 2cryA18 THR 10 HA -0.02 0.03 0.43 -0.75 4.39 4.09 2cryA18 THR 10 HB -0.00 0.16 -0.22 -0.04 4.32 4.22 2cryA18 THR 10 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.04 2cryA18 VAL 11 H -0.03 0.24 0.11 -0.55 8.24 8.01 2cryA18 VAL 11 HA -0.04 0.12 0.83 -0.75 4.13 4.28 2cryA18 VAL 11 HB -0.06 0.07 -0.03 -0.04 2.12 2.06 2cryA18 VAL 11 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2cryA18 VAL 11 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.86 2cryA18 ASN 12 H -0.09 0.15 0.17 -0.55 8.53 8.21 2cryA18 ASN 12 HA -0.21 0.53 1.09 -0.75 4.76 5.41 2cryA18 ASN 12 HB2 -0.05 -0.06 0.07 -0.04 2.88 2.80 2cryA18 ASN 12 HB3 -0.17 0.02 0.15 -0.04 2.79 2.75 2cryA18 ASN 12 HD21 -0.05 0.24 -0.22 -0.04 7.03 6.95 2cryA18 ASN 12 HD22 0.00 -0.07 -0.19 -0.04 7.74 7.44 2cryA18 GLY 13 H -0.68 0.63 0.34 -0.55 8.43 8.17 2cryA18 GLY 13 HA2 -1.45 -0.02 0.32 -0.51 4.01 2.35 2cryA18 GLY 13 HA3 -0.43 0.09 0.45 -0.51 4.01 3.62 2cryA18 PRO 14 HA 0.08 -0.09 0.32 -0.51 4.44 4.24 2cryA18 PRO 14 HB2 -0.02 0.21 -0.02 -0.04 2.28 2.41 2cryA18 PRO 14 HB3 0.07 -0.08 -0.07 -0.04 2.02 1.89 2cryA18 PRO 14 HG2 -0.04 0.07 -0.05 -0.04 2.03 1.96 2cryA18 PRO 14 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 2cryA18 PRO 14 HD2 -0.13 0.14 0.15 -0.04 3.68 3.80 2cryA18 PRO 14 HD3 -0.01 0.14 0.11 -0.04 3.65 3.84 2cryA18 PRO 15 HA -0.04 0.02 0.33 -0.51 4.44 4.25 2cryA18 PRO 15 HB2 -0.07 -0.01 -0.22 -0.04 2.28 1.94 2cryA18 PRO 15 HB3 -0.02 0.04 -0.05 -0.04 2.02 1.95 2cryA18 PRO 15 HG2 -0.11 -0.01 -0.27 -0.04 2.03 1.60 2cryA18 PRO 15 HG3 -0.06 -0.01 -0.20 -0.04 2.03 1.71 2cryA18 PRO 15 HD2 -0.01 0.07 -0.11 -0.04 3.68 3.59 2cryA18 PRO 15 HD3 0.04 0.08 -0.02 -0.04 3.65 3.70 2cryA18 ILE 16 H -0.04 0.09 -0.15 -0.55 8.25 7.61 2cryA18 ILE 16 HA -0.05 0.20 0.83 -0.75 4.18 4.40 2cryA18 ILE 16 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 2cryA18 ILE 16 HG12 -0.05 0.01 -0.19 -0.04 1.49 1.23 2cryA18 ILE 16 HG13 -0.05 0.03 -0.71 -0.04 1.21 0.43 2cryA18 ILE 16 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 2cryA18 ILE 16 HD13 -0.05 0.02 -0.09 -0.04 0.88 0.72 2cryA18 ILE 17 H -0.06 0.22 -0.07 -0.55 8.25 7.79 2cryA18 ILE 17 HA 0.00 0.06 0.58 -0.75 4.18 4.08 2cryA18 ILE 17 HB -0.07 0.08 -0.05 -0.04 1.89 1.81 2cryA18 ILE 17 HG12 -0.08 -0.02 -0.23 -0.04 1.49 1.11 2cryA18 ILE 17 HG13 -0.09 -0.11 -0.25 -0.04 1.21 0.72 2cryA18 ILE 17 HG23 -0.04 -0.00 -0.27 -0.04 0.93 0.58 2cryA18 ILE 17 HD13 -0.19 -0.04 -0.29 -0.04 0.88 0.32 2cryA18 SER 18 H 0.05 0.44 0.31 -0.55 8.46 8.71 2cryA18 SER 18 HA 0.01 0.06 0.42 -0.75 4.49 4.23 2cryA18 SER 18 HB2 0.06 0.02 0.16 -0.04 3.95 4.15 2cryA18 SER 18 HB3 0.12 -0.06 0.29 -0.04 3.93 4.24 2cryA18 SER 19 H 0.08 0.24 0.22 -0.55 8.46 8.46 2cryA18 SER 19 HA 0.01 0.09 0.31 -0.75 4.49 4.15 2cryA18 SER 19 HB2 -0.02 -0.06 -0.23 -0.04 3.95 3.60 2cryA18 SER 19 HB3 -0.04 0.01 0.15 -0.04 3.93 4.01 2cryA18 THR 20 H -0.03 0.18 0.11 -0.55 8.28 8.00 2cryA18 THR 20 HA -0.11 0.29 1.08 -0.75 4.39 4.89 2cryA18 THR 20 HB -0.01 -0.15 0.04 -0.04 4.32 4.16 2cryA18 THR 20 HG23 0.14 -0.04 -0.51 -0.04 1.22 0.78 2cryA18 GLN 21 H -0.17 0.18 0.22 -0.55 8.47 8.15 2cryA18 GLN 21 HA -0.18 0.24 0.90 -0.75 4.36 4.56 2cryA18 GLN 21 HB2 -0.16 0.02 0.04 -0.04 2.15 2.01 2cryA18 GLN 21 HB3 -0.43 0.03 -0.03 -0.04 2.02 1.56 2cryA18 GLN 21 HG2 -0.15 0.01 0.09 -0.04 2.40 2.32 2cryA18 GLN 21 HG3 -0.10 0.02 -0.07 -0.04 2.39 2.20 2cryA18 GLN 21 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 2cryA18 GLN 21 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 2cryA18 THR 22 H -0.10 -0.05 0.12 -0.55 8.28 7.70 2cryA18 THR 22 HA -0.24 0.10 0.57 -0.75 4.39 4.07 2cryA18 THR 22 HB -0.09 0.10 0.30 -0.04 4.32 4.59 2cryA18 THR 22 HG23 -0.15 0.04 -0.06 -0.04 1.22 1.02 2cryA18 GLN 23 H -0.23 0.31 0.17 -0.55 8.47 8.18 2cryA18 GLN 23 HA -0.03 0.10 0.54 -0.75 4.36 4.22 2cryA18 GLN 23 HB2 -0.04 0.03 -0.04 -0.04 2.15 2.06 2cryA18 GLN 23 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 2cryA18 GLN 23 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.32 2cryA18 GLN 23 HG3 0.01 0.08 -0.19 -0.04 2.39 2.25 2cryA18 GLN 23 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2cryA18 GLN 23 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2cryA18 HIS 24 H -0.45 0.02 0.03 -0.55 8.41 7.47 2cryA18 HIS 24 HA -0.06 0.41 0.67 -0.75 4.63 4.90 2cryA18 HIS 24 HB2 -0.04 -0.10 -0.03 -0.04 3.26 3.05 2cryA18 HIS 24 HB3 -0.05 0.10 -0.04 -0.04 3.20 3.17 2cryA18 HIS 24 HD2 -0.02 0.05 0.07 -0.04 6.97 7.02 2cryA18 HIS 24 HE1 -0.01 -0.00 0.05 -0.04 7.75 7.74 2cryA18 ALA 25 H 0.07 0.35 -0.03 -0.55 8.40 8.24 2cryA18 ALA 25 HA 0.04 0.12 0.70 -0.75 4.34 4.45 2cryA18 ALA 25 HB3 0.12 0.01 -0.07 -0.04 1.41 1.43 2cryA18 LEU 26 H 0.11 0.22 0.00 -0.55 8.37 8.15 2cryA18 LEU 26 HA 0.12 -0.06 0.33 -0.75 4.35 3.99 2cryA18 LEU 26 HB2 0.09 0.07 0.10 -0.04 1.64 1.86 2cryA18 LEU 26 HB3 0.07 -0.05 0.07 -0.04 1.64 1.68 2cryA18 LEU 26 HG 0.04 0.04 0.00 -0.04 1.64 1.69 2cryA18 LEU 26 HD13 0.07 0.01 -0.17 -0.04 0.93 0.80 2cryA18 LEU 26 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 2cryA18 HIS 27 H 0.25 0.05 0.19 -0.55 8.41 8.35 2cryA18 HIS 27 HA 0.09 0.07 0.25 -0.75 4.63 4.29 2cryA18 HIS 27 HB2 0.16 -0.03 0.12 -0.04 3.26 3.48 2cryA18 HIS 27 HB3 0.06 -0.16 0.15 -0.04 3.20 3.22 2cryA18 HIS 27 HD2 0.09 -0.08 0.01 -0.04 6.97 6.95 2cryA18 HIS 27 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 2cryA18 GLY 28 H 0.16 -0.04 -0.10 -0.55 8.43 7.91 2cryA18 GLY 28 HA2 0.12 0.01 0.35 -0.51 4.01 3.98 2cryA18 GLY 28 HA3 0.06 -0.07 0.28 -0.51 4.01 3.76 2cryA18 GLU 29 H 0.06 -0.12 -0.29 -0.55 8.60 7.70 2cryA18 GLU 29 HA 0.01 -0.00 0.48 -0.75 4.29 4.02 2cryA18 GLU 29 HB2 0.03 0.01 0.00 -0.04 2.09 2.09 2cryA18 GLU 29 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 2cryA18 GLU 29 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2cryA18 GLU 29 HG3 0.03 -0.09 0.00 -0.04 2.34 2.23 2cryA18 LYS 30 H -0.02 -0.01 0.15 -0.55 8.42 7.99 2cryA18 LYS 30 HA -0.07 0.39 0.56 -0.75 4.32 4.44 2cryA18 LYS 30 HB2 -0.05 -0.10 0.08 -0.04 1.87 1.76 2cryA18 LYS 30 HB3 -0.08 -0.18 -0.19 -0.04 1.79 1.30 2cryA18 LYS 30 HG2 -0.06 0.38 0.13 -0.04 1.46 1.87 2cryA18 LYS 30 HG3 -0.03 -0.08 0.11 -0.04 1.46 1.41 2cryA18 LYS 30 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.51 2cryA18 LYS 30 HD3 -0.07 -0.09 -0.19 -0.04 1.68 1.29 2cryA18 LYS 30 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.81 2cryA18 LYS 30 HE3 -0.05 0.12 0.05 -0.04 2.99 3.08 2cryA18 GLY 31 H -0.11 0.29 0.23 -0.55 8.43 8.29 2cryA18 GLY 31 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.76 2cryA18 GLY 31 HA3 -0.10 -0.01 0.30 -0.51 4.01 3.69 2cryA18 GLN 32 H -0.07 0.16 0.26 -0.55 8.47 8.27 2cryA18 GLN 32 HA -0.15 0.33 0.82 -0.75 4.36 4.60 2cryA18 GLN 32 HB2 -0.07 0.10 0.00 -0.04 2.15 2.14 2cryA18 GLN 32 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.88 2cryA18 GLN 32 HG2 -0.09 -0.10 -0.23 -0.04 2.40 1.95 2cryA18 GLN 32 HG3 -0.10 0.01 -0.22 -0.04 2.39 2.04 2cryA18 GLN 32 HE21 -0.05 0.01 -0.11 -0.04 6.97 6.78 2cryA18 GLN 32 HE22 -0.03 -0.00 -0.07 -0.04 7.69 7.55 2cryA18 ILE 33 H -0.22 0.27 0.11 -0.55 8.25 7.86 2cryA18 ILE 33 HA -0.07 0.20 0.93 -0.75 4.18 4.48 2cryA18 ILE 33 HB -0.38 -0.07 0.19 -0.04 1.89 1.60 2cryA18 ILE 33 HG12 -0.11 0.13 -0.17 -0.04 1.49 1.30 2cryA18 ILE 33 HG13 -0.25 0.01 -0.58 -0.04 1.21 0.35 2cryA18 ILE 33 HG23 0.21 0.01 -0.19 -0.04 0.93 0.91 2cryA18 ILE 33 HD13 -0.47 -0.01 -0.09 -0.04 0.88 0.27 2cryA18 LYS 34 H -0.02 0.12 0.06 -0.55 8.42 8.02 2cryA18 LYS 34 HA 0.08 0.19 0.63 -0.75 4.32 4.46 2cryA18 LYS 34 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 2cryA18 LYS 34 HB3 0.04 -0.14 0.14 -0.04 1.79 1.79 2cryA18 LYS 34 HG2 0.29 0.04 -0.29 -0.04 1.46 1.46 2cryA18 LYS 34 HG3 0.12 0.03 -0.16 -0.04 1.46 1.41 2cryA18 LYS 34 HD2 0.16 -0.04 -0.07 -0.04 1.69 1.70 2cryA18 LYS 34 HD3 0.25 0.03 -0.12 -0.04 1.68 1.80 2cryA18 LYS 34 HE2 0.07 0.03 -0.09 -0.04 2.99 2.95 2cryA18 LYS 34 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.88 2cryA18 CYS 35 H 0.25 0.72 0.25 -0.55 8.50 9.16 2cryA18 CYS 35 HA 0.18 0.13 0.66 -0.75 4.58 4.79 2cryA18 CYS 35 HB2 0.42 0.13 0.22 -0.04 2.97 3.69 2cryA18 CYS 35 HB3 0.17 -0.04 -0.15 -0.04 2.97 2.91 2cryA18 PHE 36 H 0.23 0.77 0.25 -0.55 8.34 9.05 2cryA18 PHE 36 HA 0.03 0.10 0.69 -0.75 4.62 4.69 2cryA18 PHE 36 HB2 0.02 0.23 0.31 -0.04 3.15 3.66 2cryA18 PHE 36 HB3 0.01 -0.02 0.10 -0.04 3.06 3.11 2cryA18 PHE 36 HD2 0.02 -0.04 -0.23 -0.04 7.28 6.99 2cryA18 PHE 36 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 2cryA18 PHE 36 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2cryA18 ILE 37 H 0.07 0.48 0.34 -0.55 8.25 8.59 2cryA18 ILE 37 HA 0.03 0.14 0.81 -0.75 4.18 4.42 2cryA18 ILE 37 HB 0.03 0.01 -0.03 -0.04 1.89 1.86 2cryA18 ILE 37 HG12 0.01 0.01 -0.24 -0.04 1.49 1.24 2cryA18 ILE 37 HG13 0.09 0.00 -0.29 -0.04 1.21 0.98 2cryA18 ILE 37 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2cryA18 ILE 37 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.76 2cryA18 ARG 38 H 0.00 0.63 0.27 -0.55 8.46 8.81 2cryA18 ARG 38 HA -0.04 0.17 0.66 -0.75 4.34 4.38 2cryA18 ARG 38 HB2 -0.01 0.03 0.19 -0.04 1.90 2.07 2cryA18 ARG 38 HB3 -0.03 0.07 0.20 -0.04 1.80 2.00 2cryA18 ARG 38 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.63 2cryA18 ARG 38 HG3 -0.03 -0.03 -0.16 -0.04 1.67 1.42 2cryA18 ARG 38 HD2 0.05 0.04 0.05 -0.04 3.22 3.31 2cryA18 ARG 38 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 2cryA18 SER 39 H -0.02 0.05 -0.67 -0.55 8.46 7.28 2cryA18 SER 39 HA -0.04 0.16 0.45 -0.75 4.49 4.30 2cryA18 SER 39 HB2 -0.02 -0.22 0.00 -0.04 3.95 3.67 2cryA18 SER 39 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.82 2cryA18 THR 40 H -0.07 0.26 -0.06 -0.55 8.28 7.86 2cryA18 THR 40 HA -0.01 -0.08 0.46 -0.75 4.39 4.00 2cryA18 THR 40 HB -0.07 0.06 0.11 -0.04 4.32 4.39 2cryA18 THR 40 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 2cryA18 PRO 41 HA 0.02 0.12 0.29 -0.51 4.44 4.36 2cryA18 PRO 41 HB2 0.08 0.13 0.01 -0.04 2.28 2.47 2cryA18 PRO 41 HB3 0.07 -0.00 0.10 -0.04 2.02 2.15 2cryA18 PRO 41 HG2 0.25 -0.02 -0.00 -0.04 2.03 2.21 2cryA18 PRO 41 HG3 0.22 0.00 0.06 -0.04 2.03 2.27 2cryA18 PRO 41 HD2 0.10 0.10 0.36 -0.04 3.68 4.20 2cryA18 PRO 41 HD3 0.13 0.07 0.23 -0.04 3.65 4.03 2cryA18 PRO 42 HA 0.03 0.00 0.23 -0.51 4.44 4.19 2cryA18 PRO 42 HB2 0.04 0.12 -0.05 -0.04 2.28 2.35 2cryA18 PRO 42 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 2cryA18 PRO 42 HG2 0.04 0.02 -0.02 -0.04 2.03 2.03 2cryA18 PRO 42 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 2cryA18 PRO 42 HD2 0.04 0.05 0.14 -0.04 3.68 3.88 2cryA18 PRO 42 HD3 0.02 0.19 0.10 -0.04 3.65 3.92 2cryA18 PRO 43 HA 0.09 -0.01 0.37 -0.51 4.44 4.38 2cryA18 PRO 43 HB2 0.11 0.10 -0.03 -0.04 2.28 2.43 2cryA18 PRO 43 HB3 0.05 -0.06 -0.07 -0.04 2.02 1.90 2cryA18 PRO 43 HG2 0.07 0.06 -0.06 -0.04 2.03 2.06 2cryA18 PRO 43 HG3 0.03 -0.02 -0.03 -0.04 2.03 1.96 2cryA18 PRO 43 HD2 0.04 0.11 0.12 -0.04 3.68 3.91 2cryA18 PRO 43 HD3 0.02 0.07 0.09 -0.04 3.65 3.79 2cryA18 ASP 44 H 0.13 0.48 0.47 -0.55 8.40 8.93 2cryA18 ASP 44 HA 0.07 0.15 0.70 -0.75 4.63 4.80 2cryA18 ASP 44 HB2 0.09 0.02 0.19 -0.04 2.71 2.97 2cryA18 ASP 44 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 2cryA18 ARG 45 H 0.20 0.33 0.25 -0.55 8.46 8.69 2cryA18 ARG 45 HA 0.13 0.20 0.85 -0.75 4.34 4.77 2cryA18 ARG 45 HB2 0.03 0.06 -0.07 -0.04 1.90 1.88 2cryA18 ARG 45 HB3 0.15 -0.03 0.04 -0.04 1.80 1.92 2cryA18 ARG 45 HG2 0.24 0.03 -0.38 -0.04 1.67 1.51 2cryA18 ARG 45 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 2cryA18 ARG 45 HD2 -0.96 -0.02 -0.15 -0.04 3.22 2.05 2cryA18 ARG 45 HD3 -0.45 -0.01 -0.11 -0.04 3.22 2.61 2cryA18 ILE 46 H 0.21 0.28 0.19 -0.55 8.25 8.38 2cryA18 ILE 46 HA 0.36 0.20 0.94 -0.75 4.18 4.92 2cryA18 ILE 46 HB 0.21 -0.01 -0.01 -0.04 1.89 2.04 2cryA18 ILE 46 HG12 0.08 -0.03 0.02 -0.04 1.49 1.52 2cryA18 ILE 46 HG13 0.16 -0.08 -0.83 -0.04 1.21 0.41 2cryA18 ILE 46 HG23 0.15 0.02 -0.12 -0.04 0.93 0.93 2cryA18 ILE 46 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.81 2cryA18 ALA 47 H 0.22 0.79 0.38 -0.55 8.40 9.24 2cryA18 ALA 47 HA 0.26 0.27 0.93 -0.75 4.34 5.04 2cryA18 ALA 47 HB3 0.30 -0.03 -0.16 -0.04 1.41 1.48 2cryA18 TRP 48 H 0.33 0.62 0.13 -0.55 7.97 8.50 2cryA18 TRP 48 HA 0.14 0.32 1.17 -0.75 4.62 5.49 2cryA18 TRP 48 HB2 0.18 0.07 0.20 -0.04 3.23 3.64 2cryA18 TRP 48 HB3 0.35 -0.05 0.08 -0.04 3.23 3.58 2cryA18 TRP 48 HD1 0.10 0.06 -0.26 -0.04 7.22 7.08 2cryA18 TRP 48 HE1 0.06 -0.06 -0.17 -0.04 10.20 9.99 2cryA18 TRP 48 HE3 0.20 -0.02 -0.11 -0.04 7.59 7.62 2cryA18 TRP 48 HZ2 0.04 0.08 -0.06 -0.04 7.44 7.46 2cryA18 TRP 48 HZ3 0.01 -0.00 -0.14 -0.04 7.13 6.95 2cryA18 TRP 48 HH2 0.01 -0.02 -0.14 -0.04 7.19 6.99 2cryA18 SER 49 H 0.04 0.39 0.16 -0.55 8.46 8.51 2cryA18 SER 49 HA -0.80 0.21 1.10 -0.75 4.49 4.25 2cryA18 SER 49 HB2 -0.32 0.11 -0.20 -0.04 3.95 3.49 2cryA18 SER 49 HB3 -0.18 -0.19 -0.09 -0.04 3.93 3.43 2cryA18 TRP 50 H -1.26 0.11 0.14 -0.55 7.97 6.42 2cryA18 TRP 50 HA 0.02 0.17 0.98 -0.75 4.62 5.04 2cryA18 TRP 50 HB2 -0.15 0.07 0.06 -0.04 3.23 3.17 2cryA18 TRP 50 HB3 -0.04 -0.02 0.08 -0.04 3.23 3.22 2cryA18 TRP 50 HD1 -0.05 0.03 0.11 -0.04 7.22 7.26 2cryA18 TRP 50 HE1 -0.01 -0.02 0.06 -0.04 10.20 10.19 2cryA18 TRP 50 HE3 0.30 -0.03 -0.32 -0.04 7.59 7.50 2cryA18 TRP 50 HZ2 -0.29 -0.06 -0.02 -0.04 7.44 7.03 2cryA18 TRP 50 HZ3 0.08 0.05 -0.06 -0.04 7.13 7.17 2cryA18 TRP 50 HH2 -0.38 -0.08 -0.02 -0.04 7.19 6.66 2cryA18 LYS 51 H -0.22 -0.07 0.16 -0.55 8.42 7.74 2cryA18 LYS 51 HA 0.01 0.28 0.85 -0.75 4.32 4.71 2cryA18 LYS 51 HB2 0.12 -0.21 0.25 -0.04 1.87 1.99 2cryA18 LYS 51 HB3 0.04 0.06 0.06 -0.04 1.79 1.91 2cryA18 LYS 51 HG2 0.18 0.03 -0.10 -0.04 1.46 1.53 2cryA18 LYS 51 HG3 0.17 -0.02 0.03 -0.04 1.46 1.60 2cryA18 LYS 51 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2cryA18 LYS 51 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 2cryA18 LYS 51 HE2 0.05 0.13 -0.03 -0.04 2.99 3.10 2cryA18 LYS 51 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 2cryA18 GLU 52 H -0.17 -0.10 0.22 -0.55 8.60 8.00 2cryA18 GLU 52 HA -0.13 0.30 0.86 -0.75 4.29 4.57 2cryA18 GLU 52 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.99 2cryA18 GLU 52 HB3 -0.07 0.02 0.03 -0.04 1.99 1.94 2cryA18 GLU 52 HG2 -0.04 0.10 -0.03 -0.04 2.34 2.33 2cryA18 GLU 52 HG3 -0.03 -0.05 -0.25 -0.04 2.34 1.97 2cryA18 ASN 53 H -0.47 -0.20 0.18 -0.55 8.53 7.50 2cryA18 ASN 53 HA -0.25 0.15 0.58 -0.75 4.76 4.49 2cryA18 ASN 53 HB2 -0.84 -0.08 0.16 -0.04 2.88 2.07 2cryA18 ASN 53 HB3 -0.24 0.05 0.02 -0.04 2.79 2.58 2cryA18 ASN 53 HD21 0.28 -0.10 0.11 -0.04 7.03 7.29 2cryA18 ASN 53 HD22 0.18 0.07 0.03 -0.04 7.74 7.98 2cryA18 VAL 54 H -0.23 0.20 0.13 -0.55 8.24 7.79 2cryA18 VAL 54 HA -0.35 0.19 0.73 -0.75 4.13 3.94 2cryA18 VAL 54 HB -0.10 -0.00 0.07 -0.04 2.12 2.05 2cryA18 VAL 54 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 2cryA18 VAL 54 HG23 -0.16 0.03 -0.46 -0.04 0.95 0.32 2cryA18 LEU 55 H -0.03 0.65 0.04 -0.55 8.37 8.48 2cryA18 LEU 55 HA 0.07 0.15 0.94 -0.75 4.35 4.75 2cryA18 LEU 55 HB2 0.22 -0.03 0.02 -0.04 1.64 1.81 2cryA18 LEU 55 HB3 0.28 0.04 0.18 -0.04 1.64 2.10 2cryA18 LEU 55 HG 0.14 0.02 -0.23 -0.04 1.64 1.53 2cryA18 LEU 55 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.95 2cryA18 LEU 55 HD23 0.19 -0.03 -0.06 -0.04 0.89 0.95 2cryA18 GLU 56 H 0.07 0.21 0.16 -0.55 8.60 8.49 2cryA18 GLU 56 HA 0.16 0.14 0.75 -0.75 4.29 4.59 2cryA18 GLU 56 HB2 0.04 -0.03 0.19 -0.04 2.09 2.26 2cryA18 GLU 56 HB3 0.06 0.05 0.06 -0.04 1.99 2.12 2cryA18 GLU 56 HG2 0.02 0.04 -0.03 -0.04 2.34 2.32 2cryA18 GLU 56 HG3 0.02 -0.06 -0.06 -0.04 2.34 2.21 2cryA18 SER 57 H 0.08 0.15 0.14 -0.55 8.46 8.28 2cryA18 SER 57 HA 0.09 0.07 0.41 -0.75 4.49 4.32 2cryA18 SER 57 HB2 0.08 0.13 -0.34 -0.04 3.95 3.79 2cryA18 SER 57 HB3 0.05 -0.02 -0.08 -0.04 3.93 3.84 2cryA18 GLY 58 H 0.05 0.26 0.19 -0.55 8.43 8.38 2cryA18 GLY 58 HA2 0.03 0.07 0.38 -0.51 4.01 3.98 2cryA18 GLY 58 HA3 0.04 0.17 0.64 -0.51 4.01 4.34 2cryA18 THR 59 H 0.03 0.19 0.14 -0.55 8.28 8.09 2cryA18 THR 59 HA 0.05 0.16 0.92 -0.75 4.39 4.77 2cryA18 THR 59 HB 0.02 0.01 0.16 -0.04 4.32 4.47 2cryA18 THR 59 HG23 0.02 0.07 -0.14 -0.04 1.22 1.12 2cryA18 SER 60 H 0.11 0.14 0.03 -0.55 8.46 8.19 2cryA18 SER 60 HA 0.07 0.16 0.53 -0.75 4.49 4.50 2cryA18 SER 60 HB2 0.12 0.05 0.03 -0.04 3.95 4.11 2cryA18 SER 60 HB3 0.13 0.05 0.05 -0.04 3.93 4.12 2cryA18 GLY 61 H 0.13 -0.15 0.11 -0.55 8.43 7.97 2cryA18 GLY 61 HA2 0.04 0.26 0.71 -0.51 4.01 4.51 2cryA18 GLY 61 HA3 0.06 0.02 0.31 -0.51 4.01 3.90 2cryA18 ARG 62 H 0.07 0.04 0.21 -0.55 8.46 8.23 2cryA18 ARG 62 HA -0.12 0.27 0.95 -0.75 4.34 4.69 2cryA18 ARG 62 HB2 -0.26 -0.01 0.06 -0.04 1.90 1.66 2cryA18 ARG 62 HB3 -0.37 -0.04 0.11 -0.04 1.80 1.46 2cryA18 ARG 62 HG2 -0.06 0.02 -0.28 -0.04 1.67 1.31 2cryA18 ARG 62 HG3 -0.09 0.03 -0.02 -0.04 1.67 1.56 2cryA18 ARG 62 HD2 -0.15 -0.00 0.10 -0.04 3.22 3.12 2cryA18 ARG 62 HD3 -0.10 0.03 0.09 -0.04 3.22 3.20 2cryA18 TYR 63 H 0.11 -0.20 0.14 -0.55 8.29 7.78 2cryA18 TYR 63 HA -0.10 0.41 1.05 -0.75 4.56 5.18 2cryA18 TYR 63 HB2 0.09 -0.14 0.08 -0.04 3.06 3.06 2cryA18 TYR 63 HB3 -0.04 0.06 0.12 -0.04 2.98 3.09 2cryA18 TYR 63 HD2 -0.09 0.02 -0.01 -0.04 7.15 7.02 2cryA18 TYR 63 HE2 -0.19 0.03 -0.05 -0.04 6.85 6.60 2cryA18 THR 64 H 0.05 0.41 0.13 -0.55 8.28 8.33 2cryA18 THR 64 HA 0.03 0.16 0.57 -0.75 4.39 4.40 2cryA18 THR 64 HB -0.05 -0.09 -0.00 -0.04 4.32 4.13 2cryA18 THR 64 HG23 -0.01 0.03 -0.19 -0.04 1.22 1.01 2cryA18 VAL 65 H 0.02 0.34 0.13 -0.55 8.24 8.18 2cryA18 VAL 65 HA -0.22 0.17 0.81 -0.75 4.13 4.13 2cryA18 VAL 65 HB 0.07 -0.12 -0.02 -0.04 2.12 2.01 2cryA18 VAL 65 HG13 0.13 0.08 -0.16 -0.04 0.97 0.97 2cryA18 VAL 65 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 2cryA18 GLU 66 H -0.09 0.40 0.25 -0.55 8.60 8.62 2cryA18 GLU 66 HA 0.03 0.05 0.72 -0.75 4.29 4.32 2cryA18 GLU 66 HB2 -0.03 0.04 0.06 -0.04 2.09 2.11 2cryA18 GLU 66 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2cryA18 GLU 66 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 2cryA18 GLU 66 HG3 -0.03 -0.03 -0.68 -0.04 2.34 1.57 2cryA18 THR 67 H 0.06 0.18 0.18 -0.55 8.28 8.15 2cryA18 THR 67 HA 0.10 0.14 1.06 -0.75 4.39 4.94 2cryA18 THR 67 HB 0.08 0.04 0.03 -0.04 4.32 4.43 2cryA18 THR 67 HG23 0.11 0.00 -0.06 -0.04 1.22 1.23 2cryA18 ILE 68 H 0.06 0.60 0.38 -0.55 8.25 8.75 2cryA18 ILE 68 HA 0.03 0.21 0.96 -0.75 4.18 4.62 2cryA18 ILE 68 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 2cryA18 ILE 68 HG12 0.04 0.25 0.08 -0.04 1.49 1.83 2cryA18 ILE 68 HG13 0.03 -0.04 -0.05 -0.04 1.21 1.10 2cryA18 ILE 68 HG23 0.01 0.03 0.07 -0.04 0.93 1.01 2cryA18 ILE 68 HD13 0.02 -0.02 -0.37 -0.04 0.88 0.47 2cryA18 SER 69 H 0.01 0.19 0.18 -0.55 8.46 8.29 2cryA18 SER 69 HA 0.01 0.21 1.15 -0.75 4.49 5.11 2cryA18 SER 69 HB2 0.01 0.12 0.06 -0.04 3.95 4.09 2cryA18 SER 69 HB3 0.02 0.02 -0.01 -0.04 3.93 3.91 2cryA18 THR 70 H -0.02 0.67 0.24 -0.55 8.28 8.62 2cryA18 THR 70 HA -0.04 0.20 0.90 -0.75 4.39 4.70 2cryA18 THR 70 HB -0.09 -0.14 0.03 -0.04 4.32 4.08 2cryA18 THR 70 HG23 -0.10 0.04 -0.24 -0.04 1.22 0.88 2cryA18 GLU 71 H -0.04 0.15 0.14 -0.55 8.60 8.30 2cryA18 GLU 71 HA -0.02 0.16 0.46 -0.75 4.29 4.14 2cryA18 GLU 71 HB2 -0.02 0.05 0.04 -0.04 2.09 2.12 2cryA18 GLU 71 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 2cryA18 GLU 71 HG2 -0.03 -0.01 0.11 -0.04 2.34 2.37 2cryA18 GLU 71 HG3 -0.04 -0.07 0.06 -0.04 2.34 2.25 2cryA18 GLU 72 H -0.06 -0.09 -0.31 -0.55 8.60 7.60 2cryA18 GLU 72 HA -0.04 0.24 0.78 -0.75 4.29 4.51 2cryA18 GLU 72 HB2 -0.06 0.05 0.03 -0.04 2.09 2.07 2cryA18 GLU 72 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.87 2cryA18 GLU 72 HG2 -0.11 -0.12 -0.03 -0.04 2.34 2.04 2cryA18 GLU 72 HG3 -0.13 0.05 -0.19 -0.04 2.34 2.03 2cryA18 GLY 73 H -0.05 -0.06 -0.40 -0.55 8.43 7.37 2cryA18 GLY 73 HA2 -0.02 0.23 0.31 -0.51 4.01 4.01 2cryA18 GLY 73 HA3 -0.04 0.08 0.63 -0.51 4.01 4.16 2cryA18 VAL 74 H -0.03 0.85 0.41 -0.55 8.24 8.92 2cryA18 VAL 74 HA -0.01 -0.02 0.85 -0.75 4.13 4.20 2cryA18 VAL 74 HB 0.04 -0.05 0.17 -0.04 2.12 2.23 2cryA18 VAL 74 HG13 0.02 0.08 0.07 -0.04 0.97 1.10 2cryA18 VAL 74 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 2cryA18 ILE 75 H 0.04 0.47 0.19 -0.55 8.25 8.40 2cryA18 ILE 75 HA 0.10 0.26 0.90 -0.75 4.18 4.69 2cryA18 ILE 75 HB 0.03 -0.08 -0.02 -0.04 1.89 1.78 2cryA18 ILE 75 HG12 -0.09 0.05 0.10 -0.04 1.49 1.51 2cryA18 ILE 75 HG13 -0.11 -0.09 -0.74 -0.04 1.21 0.23 2cryA18 ILE 75 HG23 0.18 0.01 -0.30 -0.04 0.93 0.78 2cryA18 ILE 75 HD13 -0.23 -0.02 -0.15 -0.04 0.88 0.44 2cryA18 SER 76 H 0.20 0.33 0.24 -0.55 8.46 8.68 2cryA18 SER 76 HA 0.18 0.20 1.04 -0.75 4.49 5.15 2cryA18 SER 76 HB2 0.29 -0.02 0.03 -0.04 3.95 4.21 2cryA18 SER 76 HB3 0.66 -0.02 0.11 -0.04 3.93 4.63 2cryA18 THR 77 H 0.04 0.84 0.44 -0.55 8.28 9.04 2cryA18 THR 77 HA -0.08 0.35 0.96 -0.75 4.39 4.88 2cryA18 THR 77 HB -0.06 0.02 0.04 -0.04 4.32 4.28 2cryA18 THR 77 HG23 -0.06 -0.03 -0.25 -0.04 1.22 0.84 2cryA18 LEU 78 H -0.44 0.36 0.21 -0.55 8.37 7.95 2cryA18 LEU 78 HA -0.45 0.29 1.09 -0.75 4.35 4.53 2cryA18 LEU 78 HB2 -1.63 -0.02 -0.03 -0.04 1.64 -0.08 2cryA18 LEU 78 HB3 -1.39 0.03 0.15 -0.04 1.64 0.38 2cryA18 LEU 78 HG -0.42 0.08 -0.34 -0.04 1.64 0.92 2cryA18 LEU 78 HD13 -0.18 0.03 -0.10 -0.04 0.93 0.65 2cryA18 LEU 78 HD23 -0.48 -0.01 -0.07 -0.04 0.89 0.29 2cryA18 THR 79 H -0.18 0.67 0.27 -0.55 8.28 8.49 2cryA18 THR 79 HA -0.15 0.24 0.59 -0.75 4.39 4.32 2cryA18 THR 79 HB -0.08 -0.04 -0.07 -0.04 4.32 4.08 2cryA18 THR 79 HG23 -0.08 0.01 -0.22 -0.04 1.22 0.89 2cryA18 ILE 80 H -0.14 0.14 -0.20 -0.55 8.25 7.51 2cryA18 ILE 80 HA -0.31 0.21 1.02 -0.75 4.18 4.35 2cryA18 ILE 80 HB -0.21 -0.16 0.21 -0.04 1.89 1.69 2cryA18 ILE 80 HG12 -0.09 -0.08 -0.12 -0.04 1.49 1.17 2cryA18 ILE 80 HG13 -0.16 0.13 -0.64 -0.04 1.21 0.49 2cryA18 ILE 80 HG23 -0.48 -0.01 -0.21 -0.04 0.93 0.19 2cryA18 ILE 80 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.53 2cryA18 SER 81 H -0.20 0.43 0.02 -0.55 8.46 8.17 2cryA18 SER 81 HA -0.09 -0.01 0.31 -0.75 4.49 3.95 2cryA18 SER 81 HB2 -0.15 -0.08 0.28 -0.04 3.95 3.95 2cryA18 SER 81 HB3 -0.09 0.03 0.07 -0.04 3.93 3.90 2cryA18 ASN 82 H -0.19 0.07 -0.06 -0.55 8.53 7.80 2cryA18 ASN 82 HA -0.09 0.33 0.98 -0.75 4.76 5.23 2cryA18 ASN 82 HB2 -0.09 -0.09 0.13 -0.04 2.88 2.79 2cryA18 ASN 82 HB3 -0.07 -0.00 0.07 -0.04 2.79 2.75 2cryA18 ASN 82 HD21 -0.05 -0.06 -0.03 -0.04 7.03 6.85 2cryA18 ASN 82 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.64 2cryA18 ILE 83 H -0.19 0.40 0.01 -0.55 8.25 7.93 2cryA18 ILE 83 HA -0.31 -0.03 0.48 -0.75 4.18 3.56 2cryA18 ILE 83 HB -0.21 -0.01 0.15 -0.04 1.89 1.78 2cryA18 ILE 83 HG12 -0.48 -0.03 0.02 -0.04 1.49 0.95 2cryA18 ILE 83 HG13 -0.25 -0.04 0.07 -0.04 1.21 0.94 2cryA18 ILE 83 HG23 -0.29 0.04 -0.12 -0.04 0.93 0.52 2cryA18 ILE 83 HD13 -0.09 0.02 -0.07 -0.04 0.88 0.69 2cryA18 VAL 84 H -0.38 0.12 0.23 -0.55 8.24 7.66 2cryA18 VAL 84 HA -0.50 0.26 0.88 -0.75 4.13 4.02 2cryA18 VAL 84 HB -0.10 -0.07 0.14 -0.04 2.12 2.05 2cryA18 VAL 84 HG13 -0.12 0.11 -0.18 -0.04 0.97 0.75 2cryA18 VAL 84 HG23 -0.15 -0.06 0.04 -0.04 0.95 0.74 2cryA18 ARG 85 H -0.06 0.24 0.16 -0.55 8.46 8.24 2cryA18 ARG 85 HA -0.01 0.10 0.36 -0.75 4.34 4.03 2cryA18 ARG 85 HB2 0.06 -0.02 0.15 -0.04 1.90 2.05 2cryA18 ARG 85 HB3 0.12 0.06 0.01 -0.04 1.80 1.94 2cryA18 ARG 85 HG2 0.30 0.02 0.08 -0.04 1.67 2.03 2cryA18 ARG 85 HG3 0.24 -0.00 0.10 -0.04 1.67 1.97 2cryA18 ARG 85 HD2 0.10 0.02 0.03 -0.04 3.22 3.33 2cryA18 ARG 85 HD3 0.12 0.03 0.03 -0.04 3.22 3.35 2cryA18 ALA 86 H -0.12 0.03 -0.48 -0.55 8.40 7.28 2cryA18 ALA 86 HA -0.03 0.08 0.40 -0.75 4.34 4.04 2cryA18 ALA 86 HB3 -0.05 0.02 0.04 -0.04 1.41 1.37 2cryA18 ASP 87 H -0.30 0.26 -0.06 -0.55 8.40 7.75 2cryA18 ASP 87 HA -0.13 -0.02 0.34 -0.75 4.63 4.07 2cryA18 ASP 87 HB2 -0.54 0.18 0.17 -0.04 2.71 2.48 2cryA18 ASP 87 HB3 -0.08 0.08 -0.01 -0.04 2.70 2.65 2cryA18 PHE 88 H -0.46 0.18 -0.61 -0.55 8.34 6.90 2cryA18 PHE 88 HA 0.06 0.38 0.56 -0.75 4.62 4.87 2cryA18 PHE 88 HB2 0.02 0.05 0.16 -0.04 3.15 3.34 2cryA18 PHE 88 HB3 0.03 -0.07 0.12 -0.04 3.06 3.09 2cryA18 PHE 88 HD2 0.04 0.17 0.00 -0.04 7.28 7.45 2cryA18 PHE 88 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.26 2cryA18 PHE 88 HZ 0.00 0.03 -0.06 -0.04 7.32 7.26 2cryA18 GLN 89 H 0.07 0.21 0.06 -0.55 8.47 8.27 2cryA18 GLN 89 HA 0.06 0.02 0.41 -0.75 4.36 4.09 2cryA18 GLN 89 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 2cryA18 GLN 89 HB3 0.03 -0.05 0.09 -0.04 2.02 2.04 2cryA18 GLN 89 HG2 0.10 0.10 0.11 -0.04 2.40 2.67 2cryA18 GLN 89 HG3 0.04 -0.08 0.02 -0.04 2.39 2.33 2cryA18 GLN 89 HE21 0.12 0.01 -0.01 -0.04 6.97 7.05 2cryA18 GLN 89 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 2cryA18 THR 90 H -0.08 0.39 -0.41 -0.55 8.28 7.64 2cryA18 THR 90 HA -0.06 -0.01 0.61 -0.75 4.39 4.17 2cryA18 THR 90 HB -0.34 0.07 0.03 -0.04 4.32 4.04 2cryA18 THR 90 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.90 2cryA18 ILE 91 H -0.06 0.07 0.13 -0.55 8.25 7.84 2cryA18 ILE 91 HA -0.07 0.11 0.57 -0.75 4.18 4.04 2cryA18 ILE 91 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 2cryA18 ILE 91 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.42 2cryA18 ILE 91 HG13 0.01 0.06 -0.08 -0.04 1.21 1.16 2cryA18 ILE 91 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 2cryA18 ILE 91 HD13 0.00 0.01 0.06 -0.04 0.88 0.91 2cryA18 TYR 92 H 0.13 0.29 0.17 -0.55 8.29 8.33 2cryA18 TYR 92 HA 0.34 0.10 0.87 -0.75 4.56 5.12 2cryA18 TYR 92 HB2 0.21 0.19 0.21 -0.04 3.06 3.64 2cryA18 TYR 92 HB3 0.44 -0.05 0.00 -0.04 2.98 3.33 2cryA18 TYR 92 HD2 0.07 -0.04 0.07 -0.04 7.15 7.20 2cryA18 TYR 92 HE2 -0.54 -0.02 0.00 -0.04 6.85 6.25 2cryA18 ASN 93 H 0.38 0.23 0.11 -0.55 8.53 8.70 2cryA18 ASN 93 HA -0.06 0.34 1.01 -0.75 4.76 5.29 2cryA18 ASN 93 HB2 0.03 0.31 0.16 -0.04 2.88 3.34 2cryA18 ASN 93 HB3 -0.09 -0.10 0.00 -0.04 2.79 2.56 2cryA18 ASN 93 HD21 0.07 0.06 -0.34 -0.04 7.03 6.78 2cryA18 ASN 93 HD22 0.03 -0.08 -0.16 -0.04 7.74 7.49 2cryA18 CYS 94 H -0.36 0.35 0.26 -0.55 8.50 8.21 2cryA18 CYS 94 HA -1.05 0.26 1.16 -0.75 4.58 4.20 2cryA18 CYS 94 HB2 -2.13 0.00 -0.07 -0.04 2.97 0.73 2cryA18 CYS 94 HB3 -0.58 -0.05 0.10 -0.04 2.97 2.40 2cryA18 THR 95 H -0.38 0.61 0.37 -0.55 8.28 8.33 2cryA18 THR 95 HA -0.44 0.33 1.15 -0.75 4.39 4.68 2cryA18 THR 95 HB -0.34 -0.08 0.09 -0.04 4.32 3.95 2cryA18 THR 95 HG23 -0.88 0.00 0.09 -0.04 1.22 0.40 2cryA18 ALA 96 H -0.67 0.40 0.37 -0.55 8.40 7.96 2cryA18 ALA 96 HA -0.12 0.25 1.11 -0.75 4.34 4.82 2cryA18 ALA 96 HB3 -0.12 -0.02 -0.03 -0.04 1.41 1.21 2cryA18 TRP 97 H 0.23 0.53 0.34 -0.55 7.97 8.52 2cryA18 TRP 97 HA 0.01 0.25 1.03 -0.75 4.62 5.15 2cryA18 TRP 97 HB2 0.01 -0.08 0.10 -0.04 3.23 3.21 2cryA18 TRP 97 HB3 0.00 0.05 0.02 -0.04 3.23 3.26 2cryA18 TRP 97 HD1 -0.00 0.04 0.00 -0.04 7.22 7.22 2cryA18 TRP 97 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.08 2cryA18 TRP 97 HE3 -0.00 0.09 -0.52 -0.04 7.59 7.12 2cryA18 TRP 97 HZ2 -0.03 0.00 -0.09 -0.04 7.44 7.27 2cryA18 TRP 97 HZ3 -0.02 -0.05 -0.27 -0.04 7.13 6.74 2cryA18 TRP 97 HH2 -0.05 -0.02 -0.13 -0.04 7.19 6.95 2cryA18 ASN 98 H 0.13 0.88 0.39 -0.55 8.53 9.38 2cryA18 ASN 98 HA 0.13 0.06 1.03 -0.75 4.76 5.23 2cryA18 ASN 98 HB2 0.09 -0.03 -0.13 -0.04 2.88 2.77 2cryA18 ASN 98 HB3 0.16 -0.17 -0.01 -0.04 2.79 2.73 2cryA18 ASN 98 HD21 0.17 0.03 -0.14 -0.04 7.03 7.05 2cryA18 ASN 98 HD22 0.17 0.07 -0.32 -0.04 7.74 7.63 2cryA18 SER 99 H 0.08 0.21 0.14 -0.55 8.46 8.35 2cryA18 SER 99 HA 0.00 0.08 0.32 -0.75 4.49 4.14 2cryA18 SER 99 HB2 -0.06 0.01 0.08 -0.04 3.95 3.93 2cryA18 SER 99 HB3 -0.16 0.05 0.05 -0.04 3.93 3.82 2cryA18 PHE 100 H 0.20 -0.10 -0.73 -0.55 8.34 7.16 2cryA18 PHE 100 HA 0.01 0.15 0.60 -0.75 4.62 4.63 2cryA18 PHE 100 HB2 0.01 -0.00 -0.29 -0.04 3.15 2.82 2cryA18 PHE 100 HB3 0.00 0.01 -0.28 -0.04 3.06 2.74 2cryA18 PHE 100 HD2 0.01 0.00 -0.07 -0.04 7.28 7.18 2cryA18 PHE 100 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2cryA18 PHE 100 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 2cryA18 GLY 101 H 0.16 -0.04 -0.05 -0.55 8.43 7.96 2cryA18 GLY 101 HA2 0.08 0.12 0.40 -0.51 4.01 4.10 2cryA18 GLY 101 HA3 0.06 0.02 0.46 -0.51 4.01 4.05 2cryA18 SER 102 H -0.03 0.30 0.26 -0.55 8.46 8.45 2cryA18 SER 102 HA -0.17 0.01 0.56 -0.75 4.49 4.13 2cryA18 SER 102 HB2 -0.58 0.09 0.35 -0.04 3.95 3.78 2cryA18 SER 102 HB3 -0.21 0.06 0.06 -0.04 3.93 3.79 2cryA18 ASP 103 H -0.39 0.33 0.34 -0.55 8.40 8.14 2cryA18 ASP 103 HA -0.15 0.10 0.51 -0.75 4.63 4.33 2cryA18 ASP 103 HB2 -0.11 0.43 -0.10 -0.04 2.71 2.89 2cryA18 ASP 103 HB3 -0.15 -0.17 -0.18 -0.04 2.70 2.16 2cryA18 THR 104 H -0.13 0.29 0.27 -0.55 8.28 8.16 2cryA18 THR 104 HA -0.23 0.38 0.74 -0.75 4.39 4.53 2cryA18 THR 104 HB -0.12 -0.02 -0.07 -0.04 4.32 4.07 2cryA18 THR 104 HG23 -0.15 0.01 -0.08 -0.04 1.22 0.96 2cryA18 GLU 105 H -0.17 0.22 0.26 -0.55 8.60 8.35 2cryA18 GLU 105 HA -0.06 0.15 0.73 -0.75 4.29 4.35 2cryA18 GLU 105 HB2 -0.07 0.23 -0.10 -0.04 2.09 2.11 2cryA18 GLU 105 HB3 -0.10 -0.12 -0.07 -0.04 1.99 1.66 2cryA18 GLU 105 HG2 -0.02 -0.05 -0.21 -0.04 2.34 2.03 2cryA18 GLU 105 HG3 -0.02 -0.00 -0.34 -0.04 2.34 1.94 2cryA18 ILE 106 H -0.02 0.21 0.19 -0.55 8.25 8.07 2cryA18 ILE 106 HA 0.02 0.35 1.08 -0.75 4.18 4.87 2cryA18 ILE 106 HB 0.01 -0.02 0.16 -0.04 1.89 2.00 2cryA18 ILE 106 HG12 -0.00 0.08 -0.07 -0.04 1.49 1.45 2cryA18 ILE 106 HG13 -0.02 -0.11 -0.16 -0.04 1.21 0.87 2cryA18 ILE 106 HG23 0.04 0.01 -0.06 -0.04 0.93 0.87 2cryA18 ILE 106 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 2cryA18 ILE 107 H 0.12 0.86 0.25 -0.55 8.25 8.93 2cryA18 ILE 107 HA 0.08 0.16 0.93 -0.75 4.18 4.60 2cryA18 ILE 107 HB 0.25 -0.02 0.05 -0.04 1.89 2.14 2cryA18 ILE 107 HG12 0.11 -0.06 -0.19 -0.04 1.49 1.31 2cryA18 ILE 107 HG13 0.06 0.15 -0.34 -0.04 1.21 1.04 2cryA18 ILE 107 HG23 0.13 -0.00 -0.20 -0.04 0.93 0.82 2cryA18 ILE 107 HD13 0.02 -0.03 -0.45 -0.04 0.88 0.38 2cryA18 ARG 108 H 0.08 0.20 0.01 -0.55 8.46 8.20 2cryA18 ARG 108 HA 0.12 0.13 0.66 -0.75 4.34 4.50 2cryA18 ARG 108 HB2 0.06 -0.04 0.17 -0.04 1.90 2.04 2cryA18 ARG 108 HB3 0.06 0.07 0.06 -0.04 1.80 1.95 2cryA18 ARG 108 HG2 0.04 0.12 -0.05 -0.04 1.67 1.73 2cryA18 ARG 108 HG3 0.05 -0.09 -0.06 -0.04 1.67 1.52 2cryA18 ARG 108 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 2cryA18 ARG 108 HD3 0.03 -0.02 0.01 -0.04 3.22 3.21 2cryA18 LEU 109 H 0.36 0.33 0.17 -0.55 8.37 8.69 2cryA18 LEU 109 HA 0.15 0.04 0.34 -0.75 4.35 4.12 2cryA18 LEU 109 HB2 0.36 -0.01 0.12 -0.04 1.64 2.07 2cryA18 LEU 109 HB3 0.47 0.04 0.13 -0.04 1.64 2.24 2cryA18 LEU 109 HG 0.28 -0.03 -0.16 -0.04 1.64 1.69 2cryA18 LEU 109 HD13 0.03 0.05 -0.09 -0.04 0.93 0.88 2cryA18 LEU 109 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.72 2cryA18 LYS 110 H 0.06 0.12 0.41 -0.55 8.42 8.45 2cryA18 LYS 110 HA -0.01 0.04 0.64 -0.75 4.32 4.23 2cryA18 LYS 110 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 2cryA18 LYS 110 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 2cryA18 LYS 110 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 2cryA18 LYS 110 HG3 0.03 0.08 0.14 -0.04 1.46 1.67 2cryA18 LYS 110 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2cryA18 LYS 110 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2cryA18 LYS 110 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 2cryA18 LYS 110 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 2cryA18 GLU 111 H -0.32 0.08 0.16 -0.55 8.60 7.97 2cryA18 GLU 111 HA -0.72 0.09 0.42 -0.75 4.29 3.33 2cryA18 GLU 111 HB2 -0.74 0.08 0.14 -0.04 2.09 1.52 2cryA18 GLU 111 HB3 -0.27 -0.08 0.00 -0.04 1.99 1.60 2cryA18 GLU 111 HG2 -0.21 -0.06 0.01 -0.04 2.34 2.05 2cryA18 GLU 111 HG3 -0.62 0.06 0.08 -0.04 2.34 1.82 2cryA18 GLN 112 H -0.16 0.12 0.08 -0.55 8.47 7.97 2cryA18 GLN 112 HA -0.01 0.06 0.30 -0.75 4.36 3.96 2cryA18 GLN 112 HB2 -0.12 0.04 0.08 -0.04 2.15 2.10 2cryA18 GLN 112 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 2cryA18 GLN 112 HG2 -0.05 -0.10 0.02 -0.04 2.40 2.23 2cryA18 GLN 112 HG3 -0.07 0.24 -0.19 -0.04 2.39 2.33 2cryA18 GLN 112 HE21 -0.06 0.08 -0.11 -0.04 6.97 6.84 2cryA18 GLN 112 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 2cryA18 GLY 113 H -0.12 -0.16 -0.89 -0.55 8.43 6.71 2cryA18 GLY 113 HA2 -0.06 -0.00 0.25 -0.51 4.01 3.69 2cryA18 GLY 113 HA3 -0.05 0.26 0.80 -0.51 4.01 4.51 2cryA18 SER 114 H -0.03 0.17 0.09 -0.55 8.46 8.13 2cryA18 SER 114 HA -0.02 0.07 0.65 -0.75 4.49 4.44 2cryA18 SER 114 HB2 -0.02 -0.01 0.22 -0.04 3.95 4.10 2cryA18 SER 114 HB3 -0.01 0.14 0.10 -0.04 3.93 4.12 2cryA18 GLU 115 H -0.02 0.21 0.11 -0.55 8.60 8.35 2cryA18 GLU 115 HA -0.02 0.15 0.60 -0.75 4.29 4.27 2cryA18 GLU 115 HB2 -0.02 0.00 0.14 -0.04 2.09 2.18 2cryA18 GLU 115 HB3 -0.02 0.04 0.03 -0.04 1.99 1.99 2cryA18 GLU 115 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 2cryA18 GLU 115 HG3 -0.01 0.00 0.13 -0.04 2.34 2.42 2cryA18 MET 116 H -0.01 0.42 -0.59 -0.55 8.47 7.74 2cryA18 MET 116 HA -0.01 0.04 0.40 -0.75 4.52 4.20 2cryA18 MET 116 HB2 -0.01 0.19 -0.09 -0.04 2.15 2.20 2cryA18 MET 116 HB3 -0.00 -0.06 -0.22 -0.04 2.03 1.70 2cryA18 MET 116 HG2 -0.00 0.05 -0.31 -0.04 2.63 2.33 2cryA18 MET 116 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 2cryA18 MET 116 HE3 0.00 -0.02 -0.34 -0.04 2.10 1.69 2cryA18 SER 117 H -0.00 0.17 0.09 -0.55 8.46 8.18 2cryA18 SER 117 HA -0.00 0.15 0.95 -0.75 4.49 4.83 2cryA18 SER 117 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2cryA18 SER 117 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2cryA18 GLY 118 H 0.00 0.17 0.13 -0.55 8.43 8.19 2cryA18 GLY 118 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2cryA18 GLY 118 HA3 0.00 0.23 0.87 -0.51 4.01 4.59 2cryA18 PRO 119 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2cryA18 PRO 119 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2cryA18 PRO 119 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2cryA18 PRO 119 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2cryA18 PRO 119 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 2cryA18 PRO 119 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 2cryA18 PRO 119 HD3 0.00 0.11 0.16 -0.04 3.65 3.89 2cryA18 SER 120 H 0.01 0.13 0.08 -0.55 8.46 8.14 2cryA18 SER 120 HA 0.01 0.24 0.92 -0.75 4.49 4.90 2cryA18 SER 120 HB2 0.01 0.03 -0.04 -0.04 3.95 3.92 2cryA18 SER 120 HB3 0.02 -0.05 0.17 -0.04 3.93 4.03 2cryA18 SER 121 H 0.00 0.30 0.04 -0.55 8.46 8.26 2cryA18 SER 121 HA 0.01 0.15 0.94 -0.75 4.49 4.83 2cryA18 SER 121 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.91 2cryA18 SER 121 HB3 0.01 0.00 -0.11 -0.04 3.93 3.79 2cryA18 GLY 122 H 0.00 0.14 0.05 -0.55 8.43 8.07 2cryA18 GLY 122 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2cryA18 GLY 122 HA3 0.00 0.15 0.32 -0.51 4.01 3.97