============================================================================= 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. PHE 10 1.000 18.199 -12.950 19.354 -99.200 -91.000 HIS 17 0.900 20.010 -19.157 17.029 -99.200 -91.000 PHE 35 1.000 29.205 -10.415 17.807 -99.200 -91.000 HIS 38 0.900 37.557 -20.805 17.819 -99.200 -91.000 PHE 45 1.000 22.286 -26.686 17.893 -99.200 -91.000 TYR 47 0.840 27.039 -25.864 17.520 -99.200 -91.000 TRP 58 1.040 30.246 -17.902 15.313 -99.200 -91.000 TRP6 58 1.020 29.488 -17.693 13.087 -99.200 -91.000 PHE 63 1.000 25.795 -11.268 13.512 -99.200 -91.000 TYR 66 0.840 25.871 -17.660 9.874 -99.200 -91.000 PHE 81 1.000 17.516 -15.815 9.218 -99.200 -91.000 TYR 96 0.840 18.639 -8.013 21.927 -99.200 -91.000 PHE 100 1.000 20.920 -9.744 26.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cryA1 GLN 1 HA 0.01 -0.03 0.10 -0.75 4.36 3.68 1cryA1 GLN 1 HB2 0.03 0.01 -0.13 -0.04 2.15 2.03 1cryA1 GLN 1 HB3 0.03 -0.34 0.11 -0.04 2.02 1.78 1cryA1 GLN 1 HG2 0.01 0.00 0.02 -0.04 2.40 2.40 1cryA1 GLN 1 HG3 0.02 0.04 0.02 -0.04 2.39 2.42 1cryA1 GLN 1 HE21 0.02 -0.10 0.04 -0.04 6.97 6.90 1cryA1 GLN 1 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 1cryA1 ASP 2 H 0.02 0.08 0.06 -0.55 8.40 8.02 1cryA1 ASP 2 HA 0.02 0.15 0.94 -0.75 4.63 4.99 1cryA1 ASP 2 HB2 0.01 0.12 -0.01 -0.04 2.71 2.79 1cryA1 ASP 2 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 1cryA1 ALA 3 H 0.03 0.30 0.16 -0.55 8.40 8.35 1cryA1 ALA 3 HA 0.10 0.13 0.32 -0.75 4.34 4.14 1cryA1 ALA 3 HB3 0.07 0.06 -0.04 -0.04 1.41 1.47 1cryA1 ALA 4 H 0.03 0.13 -0.08 -0.55 8.40 7.93 1cryA1 ALA 4 HA 0.01 0.14 0.47 -0.75 4.34 4.21 1cryA1 ALA 4 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1cryA1 SER 5 H 0.01 0.08 -0.25 -0.55 8.46 7.75 1cryA1 SER 5 HA -0.01 0.11 0.49 -0.75 4.49 4.32 1cryA1 SER 5 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1cryA1 SER 5 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1cryA1 GLY 6 H 0.02 0.39 0.03 -0.55 8.43 8.33 1cryA1 GLY 6 HA2 0.04 -0.05 0.12 -0.51 4.01 3.62 1cryA1 GLY 6 HA3 0.07 0.34 0.08 -0.51 4.01 3.99 1cryA1 GLU 7 H -0.17 0.29 -0.69 -0.55 8.60 7.48 1cryA1 GLU 7 HA -1.28 0.02 0.36 -0.75 4.29 2.64 1cryA1 GLU 7 HB2 -0.53 0.03 0.09 -0.04 2.09 1.63 1cryA1 GLU 7 HB3 -0.20 0.17 0.05 -0.04 1.99 1.97 1cryA1 GLU 7 HG2 -0.12 0.00 -0.23 -0.04 2.34 1.95 1cryA1 GLU 7 HG3 -0.30 -0.04 0.02 -0.04 2.34 1.97 1cryA1 GLN 8 H -0.09 0.40 -0.30 -0.55 8.47 7.93 1cryA1 GLN 8 HA -0.03 0.07 0.48 -0.75 4.36 4.13 1cryA1 GLN 8 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 1cryA1 GLN 8 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 1cryA1 GLN 8 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1cryA1 GLN 8 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 1cryA1 GLN 8 HE21 -0.00 -0.10 0.06 -0.04 6.97 6.89 1cryA1 GLN 8 HE22 -0.00 -0.03 0.07 -0.04 7.69 7.69 1cryA1 VAL 9 H 0.01 0.24 -0.12 -0.55 8.24 7.83 1cryA1 VAL 9 HA 0.05 0.03 0.38 -0.75 4.13 3.85 1cryA1 VAL 9 HB 0.06 -0.02 0.05 -0.04 2.12 2.17 1cryA1 VAL 9 HG13 0.06 0.05 0.01 -0.04 0.97 1.05 1cryA1 VAL 9 HG23 0.13 -0.00 -0.13 -0.04 0.95 0.91 1cryA1 PHE 10 H 0.11 0.33 -0.61 -0.55 8.34 7.61 1cryA1 PHE 10 HA 0.04 0.05 0.39 -0.75 4.62 4.35 1cryA1 PHE 10 HB2 0.11 0.03 0.05 -0.04 3.15 3.30 1cryA1 PHE 10 HB3 -0.03 0.15 0.02 -0.04 3.06 3.16 1cryA1 PHE 10 HD2 0.10 0.03 -0.08 -0.04 7.28 7.29 1cryA1 PHE 10 HE2 -0.08 0.02 -0.16 -0.04 7.38 7.12 1cryA1 PHE 10 HZ -0.10 0.04 -0.35 -0.04 7.32 6.86 1cryA1 LYS 11 H 0.05 0.66 -0.29 -0.55 8.42 8.28 1cryA1 LYS 11 HA -0.00 0.02 0.43 -0.75 4.32 4.01 1cryA1 LYS 11 HB2 0.01 0.14 0.18 -0.04 1.87 2.15 1cryA1 LYS 11 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.74 1cryA1 LYS 11 HG2 0.02 -0.05 0.09 -0.04 1.46 1.48 1cryA1 LYS 11 HG3 0.01 0.16 0.22 -0.04 1.46 1.81 1cryA1 LYS 11 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1cryA1 LYS 11 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1cryA1 LYS 11 HE2 0.00 -0.03 0.02 -0.04 2.99 2.93 1cryA1 LYS 11 HE3 -0.00 -0.01 0.07 -0.04 2.99 3.01 1cryA1 GLN 12 H 0.00 0.30 -0.30 -0.55 8.47 7.93 1cryA1 GLN 12 HA -0.02 0.08 0.36 -0.75 4.36 4.02 1cryA1 GLN 12 HB2 0.12 -0.00 0.14 -0.04 2.15 2.37 1cryA1 GLN 12 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 1cryA1 GLN 12 HG2 0.07 0.23 0.08 -0.04 2.40 2.74 1cryA1 GLN 12 HG3 0.10 -0.00 -0.25 -0.04 2.39 2.20 1cryA1 GLN 12 HE21 0.12 -0.02 -0.06 -0.04 6.97 6.96 1cryA1 GLN 12 HE22 0.18 0.04 -0.05 -0.04 7.69 7.83 1cryA1 CYS 13 H -0.26 0.61 -0.84 -0.55 8.50 7.46 1cryA1 CYS 13 HA -0.32 0.14 0.82 -0.75 4.58 4.47 1cryA1 CYS 13 HB2 -1.69 0.15 0.09 -0.04 2.97 1.49 1cryA1 CYS 13 HB3 -0.77 -0.07 -0.07 -0.04 2.97 2.02 1cryA1 LEU 14 H -0.45 0.68 0.21 -0.55 8.37 8.26 1cryA1 LEU 14 HA -0.24 0.54 0.56 -0.75 4.35 4.45 1cryA1 LEU 14 HB2 -0.06 -0.05 0.10 -0.04 1.64 1.58 1cryA1 LEU 14 HB3 -0.07 0.05 0.13 -0.04 1.64 1.71 1cryA1 LEU 14 HG -0.02 0.02 0.02 -0.04 1.64 1.62 1cryA1 LEU 14 HD13 0.13 0.04 0.09 -0.04 0.93 1.15 1cryA1 LEU 14 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 1cryA1 VAL 15 H -0.14 0.16 -0.56 -0.55 8.24 7.15 1cryA1 VAL 15 HA -0.06 0.03 0.31 -0.75 4.13 3.66 1cryA1 VAL 15 HB -0.08 0.04 -0.05 -0.04 2.12 1.99 1cryA1 VAL 15 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.85 1cryA1 VAL 15 HG23 -0.04 0.02 0.01 -0.04 0.95 0.89 1cryA1 CYS 16 H -0.16 0.39 -0.26 -0.55 8.50 7.93 1cryA1 CYS 16 HA -0.12 0.12 0.96 -0.75 4.58 4.78 1cryA1 CYS 16 HB2 -0.30 0.07 -0.08 -0.04 2.97 2.62 1cryA1 CYS 16 HB3 -0.27 -0.12 -0.02 -0.04 2.97 2.52 1cryA1 HIS 17 H -0.13 0.40 0.04 -0.55 8.41 8.18 1cryA1 HIS 17 HA -0.10 0.21 0.82 -0.75 4.63 4.80 1cryA1 HIS 17 HB2 -0.30 -0.02 -0.23 -0.04 3.26 2.68 1cryA1 HIS 17 HB3 -0.04 -0.01 -0.16 -0.04 3.20 2.95 1cryA1 HIS 17 HD2 -0.29 0.04 -0.10 -0.04 6.97 6.57 1cryA1 HIS 17 HE1 -0.21 -0.07 -0.07 -0.04 7.75 7.35 1cryA1 SER 18 H 0.08 0.12 0.01 -0.55 8.46 8.12 1cryA1 SER 18 HA 0.09 0.21 0.69 -0.75 4.49 4.72 1cryA1 SER 18 HB2 0.01 0.00 -0.11 -0.04 3.95 3.81 1cryA1 SER 18 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 1cryA1 ILE 19 H -0.03 0.51 0.18 -0.55 8.25 8.37 1cryA1 ILE 19 HA -0.23 -0.03 0.37 -0.75 4.18 3.54 1cryA1 ILE 19 HB -0.21 0.06 -0.47 -0.04 1.89 1.23 1cryA1 ILE 19 HG12 -1.49 -0.02 0.01 -0.04 1.49 -0.05 1cryA1 ILE 19 HG13 -0.45 -0.06 -0.13 -0.04 1.21 0.53 1cryA1 ILE 19 HG23 -0.53 0.02 -0.21 -0.04 0.93 0.17 1cryA1 ILE 19 HD13 -0.82 0.00 -0.05 -0.04 0.88 -0.03 1cryA1 GLY 20 H -0.49 -0.02 0.07 -0.55 8.43 7.45 1cryA1 GLY 20 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1cryA1 GLY 20 HA3 -0.12 0.20 0.61 -0.51 4.01 4.18 1cryA1 PRO 21 HA 0.02 0.23 0.67 -0.51 4.44 4.85 1cryA1 PRO 21 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 1cryA1 PRO 21 HB3 0.03 0.17 0.20 -0.04 2.02 2.39 1cryA1 PRO 21 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 1cryA1 PRO 21 HG3 0.05 0.04 0.11 -0.04 2.03 2.19 1cryA1 PRO 21 HD2 0.03 0.12 0.25 -0.04 3.68 4.04 1cryA1 PRO 21 HD3 0.11 0.08 0.22 -0.04 3.65 4.02 1cryA1 GLY 22 H 0.01 0.18 0.15 -0.55 8.43 8.23 1cryA1 GLY 22 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1cryA1 GLY 22 HA3 0.01 0.05 0.36 -0.51 4.01 3.91 1cryA1 ALA 23 H -0.01 0.06 -0.65 -0.55 8.40 7.25 1cryA1 ALA 23 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1cryA1 ALA 23 HB3 -0.03 0.00 -0.34 -0.04 1.41 0.99 1cryA1 LYS 24 H 0.00 0.24 0.21 -0.55 8.42 8.31 1cryA1 LYS 24 HA 0.01 0.10 0.83 -0.75 4.32 4.51 1cryA1 LYS 24 HB2 0.01 -0.03 0.13 -0.04 1.87 1.93 1cryA1 LYS 24 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.69 1cryA1 LYS 24 HG2 0.00 0.12 -0.02 -0.04 1.46 1.53 1cryA1 LYS 24 HG3 0.00 -0.06 0.01 -0.04 1.46 1.38 1cryA1 LYS 24 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1cryA1 LYS 24 HD3 0.00 0.22 0.12 -0.04 1.68 1.98 1cryA1 LYS 24 HE2 0.00 -0.03 0.04 -0.04 2.99 2.97 1cryA1 LYS 24 HE3 0.00 -0.14 0.19 -0.04 2.99 3.01 1cryA1 ASN 25 H 0.02 0.09 0.11 -0.55 8.53 8.21 1cryA1 ASN 25 HA 0.02 -0.00 0.43 -0.75 4.76 4.44 1cryA1 ASN 25 HB2 0.06 0.06 0.05 -0.04 2.88 3.00 1cryA1 ASN 25 HB3 0.16 0.05 -0.01 -0.04 2.79 2.95 1cryA1 ASN 25 HD21 0.06 0.06 -0.06 -0.04 7.03 7.05 1cryA1 ASN 25 HD22 0.07 0.10 -0.11 -0.04 7.74 7.76 1cryA1 LYS 26 H 0.04 0.35 0.06 -0.55 8.42 8.32 1cryA1 LYS 26 HA 0.00 0.11 0.58 -0.75 4.32 4.25 1cryA1 LYS 26 HB2 -0.06 0.20 0.03 -0.04 1.87 2.00 1cryA1 LYS 26 HB3 -0.04 -0.22 0.23 -0.04 1.79 1.72 1cryA1 LYS 26 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1cryA1 LYS 26 HG3 -0.01 0.29 -0.57 -0.04 1.46 1.13 1cryA1 LYS 26 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.48 1cryA1 LYS 26 HD3 -0.02 -0.08 -0.28 -0.04 1.68 1.25 1cryA1 LYS 26 HE2 -0.06 -0.11 -0.54 -0.04 2.99 2.23 1cryA1 LYS 26 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.79 1cryA1 VAL 27 H -0.05 0.22 0.22 -0.55 8.24 8.08 1cryA1 VAL 27 HA 0.01 0.04 0.52 -0.75 4.13 3.96 1cryA1 VAL 27 HB -0.08 0.04 0.23 -0.04 2.12 2.27 1cryA1 VAL 27 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.91 1cryA1 VAL 27 HG23 -0.03 -0.00 0.08 -0.04 0.95 0.96 1cryA1 GLY 28 H -0.14 0.40 -0.10 -0.55 8.43 8.04 1cryA1 GLY 28 HA2 -0.33 0.10 0.69 -0.51 4.01 3.95 1cryA1 GLY 28 HA3 -0.68 -0.01 0.14 -0.51 4.01 2.95 1cryA1 PRO 29 HA -0.25 0.02 0.42 -0.51 4.44 4.12 1cryA1 PRO 29 HB2 -0.13 0.14 -0.13 -0.04 2.28 2.12 1cryA1 PRO 29 HB3 -0.64 0.01 0.00 -0.04 2.02 1.36 1cryA1 PRO 29 HG2 -0.09 0.03 0.01 -0.04 2.03 1.94 1cryA1 PRO 29 HG3 -0.32 -0.03 0.01 -0.04 2.03 1.65 1cryA1 PRO 29 HD2 -0.57 0.09 0.15 -0.04 3.68 3.31 1cryA1 PRO 29 HD3 -2.51 0.14 0.09 -0.04 3.65 1.33 1cryA1 VAL 30 H -0.03 0.09 0.07 -0.55 8.24 7.83 1cryA1 VAL 30 HA 0.04 -0.01 0.40 -0.75 4.13 3.80 1cryA1 VAL 30 HB 0.00 0.04 -0.25 -0.04 2.12 1.88 1cryA1 VAL 30 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1cryA1 VAL 30 HG23 -0.03 -0.05 -0.39 -0.04 0.95 0.43 1cryA1 LEU 31 H 0.00 0.81 0.26 -0.55 8.37 8.89 1cryA1 LEU 31 HA -0.15 0.19 0.54 -0.75 4.35 4.18 1cryA1 LEU 31 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 1cryA1 LEU 31 HB3 -0.19 -0.13 0.12 -0.04 1.64 1.40 1cryA1 LEU 31 HG -0.13 0.08 -0.06 -0.04 1.64 1.49 1cryA1 LEU 31 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1cryA1 LEU 31 HD23 -0.36 0.01 -0.23 -0.04 0.89 0.27 1cryA1 ASN 32 H -0.07 0.23 -0.54 -0.55 8.53 7.60 1cryA1 ASN 32 HA -0.08 -0.12 0.40 -0.75 4.76 4.21 1cryA1 ASN 32 HB2 -0.04 0.11 -0.11 -0.04 2.88 2.81 1cryA1 ASN 32 HB3 -0.02 0.04 -0.50 -0.04 2.79 2.28 1cryA1 ASN 32 HD21 -0.06 0.74 -0.14 -0.04 7.03 7.54 1cryA1 ASN 32 HD22 -0.03 0.06 -0.18 -0.04 7.74 7.55 1cryA1 GLY 33 H -0.03 -0.03 0.17 -0.55 8.43 8.00 1cryA1 GLY 33 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 1cryA1 GLY 33 HA3 -0.01 0.09 0.52 -0.51 4.01 4.10 1cryA1 LEU 34 H -0.17 0.03 -0.04 -0.55 8.37 7.64 1cryA1 LEU 34 HA -0.19 0.23 0.55 -0.75 4.35 4.19 1cryA1 LEU 34 HB2 -0.38 0.13 -0.12 -0.04 1.64 1.23 1cryA1 LEU 34 HB3 -0.69 -0.11 0.03 -0.04 1.64 0.83 1cryA1 LEU 34 HG -0.88 -0.03 -0.38 -0.04 1.64 0.31 1cryA1 LEU 34 HD13 -0.64 0.01 -0.06 -0.04 0.93 0.19 1cryA1 LEU 34 HD23 -0.71 -0.01 -0.10 -0.04 0.89 0.03 1cryA1 PHE 35 H -0.21 -0.02 0.01 -0.55 8.34 7.57 1cryA1 PHE 35 HA 0.05 0.35 0.57 -0.75 4.62 4.83 1cryA1 PHE 35 HB2 -0.04 0.00 0.13 -0.04 3.15 3.20 1cryA1 PHE 35 HB3 -0.01 -0.01 0.08 -0.04 3.06 3.08 1cryA1 PHE 35 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.03 1cryA1 PHE 35 HE2 -0.23 -0.07 -0.14 -0.04 7.38 6.89 1cryA1 PHE 35 HZ -0.99 0.04 -0.07 -0.04 7.32 6.26 1cryA1 GLY 36 H 0.19 0.77 0.25 -0.55 8.43 9.09 1cryA1 GLY 36 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 1cryA1 GLY 36 HA3 0.07 0.10 0.63 -0.51 4.01 4.31 1cryA1 ARG 37 H 0.06 0.24 -0.52 -0.55 8.46 7.69 1cryA1 ARG 37 HA 0.07 -0.02 0.30 -0.75 4.34 3.94 1cryA1 ARG 37 HB2 0.07 -0.06 0.08 -0.04 1.90 1.96 1cryA1 ARG 37 HB3 0.05 0.20 0.06 -0.04 1.80 2.06 1cryA1 ARG 37 HG2 0.12 0.22 0.05 -0.04 1.67 2.01 1cryA1 ARG 37 HG3 0.23 -0.11 -0.71 -0.04 1.67 1.04 1cryA1 ARG 37 HD2 0.14 -0.16 -0.11 -0.04 3.22 3.05 1cryA1 ARG 37 HD3 0.10 -0.06 -0.04 -0.04 3.22 3.18 1cryA1 HIS 38 H 0.13 0.13 0.18 -0.55 8.41 8.30 1cryA1 HIS 38 HA -0.08 -0.04 0.62 -0.75 4.63 4.37 1cryA1 HIS 38 HB2 -0.02 -0.00 0.15 -0.04 3.26 3.35 1cryA1 HIS 38 HB3 -0.06 0.17 -0.00 -0.04 3.20 3.26 1cryA1 HIS 38 HD2 -0.12 -0.05 0.00 -0.04 6.97 6.76 1cryA1 HIS 38 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 1cryA1 SER 39 H -0.35 -0.15 0.23 -0.55 8.46 7.64 1cryA1 SER 39 HA 0.13 0.04 0.39 -0.75 4.49 4.30 1cryA1 SER 39 HB2 -0.71 -0.03 0.16 -0.04 3.95 3.33 1cryA1 SER 39 HB3 -0.27 -0.13 0.16 -0.04 3.93 3.66 1cryA1 GLY 40 H -0.15 0.08 0.12 -0.55 8.43 7.93 1cryA1 GLY 40 HA2 -2.38 -0.03 0.30 -0.51 4.01 1.39 1cryA1 GLY 40 HA3 -0.68 0.00 0.32 -0.51 4.01 3.14 1cryA1 THR 41 H -0.10 0.15 -0.31 -0.55 8.28 7.47 1cryA1 THR 41 HA 0.01 0.17 0.70 -0.75 4.39 4.52 1cryA1 THR 41 HB 0.07 0.40 0.12 -0.04 4.32 4.87 1cryA1 THR 41 HG23 0.08 -0.05 -0.16 -0.04 1.22 1.05 1cryA1 ILE 42 H 0.23 -0.01 0.01 -0.55 8.25 7.93 1cryA1 ILE 42 HA 0.13 0.04 0.49 -0.75 4.18 4.08 1cryA1 ILE 42 HB 0.09 0.06 0.10 -0.04 1.89 2.10 1cryA1 ILE 42 HG12 0.05 -0.07 -0.08 -0.04 1.49 1.35 1cryA1 ILE 42 HG13 0.18 -0.06 -0.42 -0.04 1.21 0.88 1cryA1 ILE 42 HG23 0.15 0.03 0.02 -0.04 0.93 1.09 1cryA1 ILE 42 HD13 0.07 0.02 -0.08 -0.04 0.88 0.85 1cryA1 GLU 43 H 0.11 0.12 0.21 -0.55 8.60 8.49 1cryA1 GLU 43 HA 0.16 0.16 0.80 -0.75 4.29 4.66 1cryA1 GLU 43 HB2 0.07 -0.03 0.08 -0.04 2.09 2.18 1cryA1 GLU 43 HB3 0.08 0.10 0.10 -0.04 1.99 2.23 1cryA1 GLU 43 HG2 0.05 0.01 -0.14 -0.04 2.34 2.22 1cryA1 GLU 43 HG3 0.05 0.00 -0.01 -0.04 2.34 2.34 1cryA1 GLY 44 H 0.08 0.19 0.18 -0.55 8.43 8.33 1cryA1 GLY 44 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 1cryA1 GLY 44 HA3 0.04 0.15 0.71 -0.51 4.01 4.39 1cryA1 PHE 45 H 0.11 0.11 -0.02 -0.55 8.34 7.99 1cryA1 PHE 45 HA -0.15 0.23 0.79 -0.75 4.62 4.74 1cryA1 PHE 45 HB2 -0.21 -0.01 -0.24 -0.04 3.15 2.65 1cryA1 PHE 45 HB3 -0.59 0.08 -0.08 -0.04 3.06 2.43 1cryA1 PHE 45 HD2 -0.84 -0.03 -0.29 -0.04 7.28 6.08 1cryA1 PHE 45 HE2 -0.19 0.04 -0.36 -0.04 7.38 6.83 1cryA1 PHE 45 HZ -0.13 0.14 0.05 -0.04 7.32 7.33 1cryA1 ALA 46 H -1.00 0.24 -0.02 -0.55 8.40 7.08 1cryA1 ALA 46 HA -0.13 0.11 0.60 -0.75 4.34 4.17 1cryA1 ALA 46 HB3 -0.27 0.01 0.11 -0.04 1.41 1.22 1cryA1 TYR 47 H 0.19 0.41 -0.02 -0.55 8.29 8.32 1cryA1 TYR 47 HA 0.41 -0.01 0.36 -0.75 4.56 4.56 1cryA1 TYR 47 HB2 0.15 0.10 0.09 -0.04 3.06 3.35 1cryA1 TYR 47 HB3 0.17 -0.09 0.16 -0.04 2.98 3.19 1cryA1 TYR 47 HD2 0.19 0.03 0.07 -0.04 7.15 7.39 1cryA1 TYR 47 HE2 0.05 0.33 -0.09 -0.04 6.85 7.10 1cryA1 SER 48 H 0.35 -0.02 0.23 -0.55 8.46 8.46 1cryA1 SER 48 HA 0.10 0.22 0.58 -0.75 4.49 4.64 1cryA1 SER 48 HB2 0.18 -0.02 0.21 -0.04 3.95 4.28 1cryA1 SER 48 HB3 0.14 -0.23 0.01 -0.04 3.93 3.81 1cryA1 ASP 49 H 0.07 0.21 0.14 -0.55 8.40 8.28 1cryA1 ASP 49 HA 0.06 0.15 0.35 -0.75 4.63 4.43 1cryA1 ASP 49 HB2 0.04 -0.02 0.11 -0.04 2.71 2.81 1cryA1 ASP 49 HB3 0.03 0.07 -0.01 -0.04 2.70 2.76 1cryA1 ALA 50 H 0.07 0.10 -0.09 -0.55 8.40 7.94 1cryA1 ALA 50 HA 0.05 0.14 0.22 -0.75 4.34 3.99 1cryA1 ALA 50 HB3 0.08 0.03 -0.17 -0.04 1.41 1.30 1cryA1 ASN 51 H 0.13 -0.01 -0.48 -0.55 8.53 7.63 1cryA1 ASN 51 HA 0.09 0.13 0.51 -0.75 4.76 4.74 1cryA1 ASN 51 HB2 0.23 -0.06 0.09 -0.04 2.88 3.11 1cryA1 ASN 51 HB3 0.26 0.00 0.16 -0.04 2.79 3.17 1cryA1 ASN 51 HD21 0.42 -0.04 0.02 -0.04 7.03 7.38 1cryA1 ASN 51 HD22 0.25 0.04 0.03 -0.04 7.74 8.02 1cryA1 LYS 52 H 0.08 0.51 -0.00 -0.55 8.42 8.46 1cryA1 LYS 52 HA -0.12 0.01 0.34 -0.75 4.32 3.80 1cryA1 LYS 52 HB2 -0.05 0.08 0.14 -0.04 1.87 2.00 1cryA1 LYS 52 HB3 -0.13 -0.08 0.15 -0.04 1.79 1.68 1cryA1 LYS 52 HG2 0.15 0.17 -0.14 -0.04 1.46 1.59 1cryA1 LYS 52 HG3 0.05 -0.00 -0.04 -0.04 1.46 1.43 1cryA1 LYS 52 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.66 1cryA1 LYS 52 HD3 0.14 0.03 0.01 -0.04 1.68 1.82 1cryA1 LYS 52 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.96 1cryA1 LYS 52 HE3 0.11 0.08 -0.19 -0.04 2.99 2.95 1cryA1 ASN 53 H 0.01 0.62 -0.34 -0.55 8.53 8.28 1cryA1 ASN 53 HA -0.02 0.17 0.80 -0.75 4.76 4.96 1cryA1 ASN 53 HB2 0.01 0.10 -0.06 -0.04 2.88 2.90 1cryA1 ASN 53 HB3 0.00 -0.03 0.08 -0.04 2.79 2.81 1cryA1 ASN 53 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.95 1cryA1 ASN 53 HD22 0.02 -0.06 -0.05 -0.04 7.74 7.61 1cryA1 SER 54 H -0.04 0.24 -0.35 -0.55 8.46 7.76 1cryA1 SER 54 HA -0.04 0.13 0.50 -0.75 4.49 4.33 1cryA1 SER 54 HB2 -0.11 -0.01 0.07 -0.04 3.95 3.86 1cryA1 SER 54 HB3 -0.04 0.30 0.21 -0.04 3.93 4.36 1cryA1 GLY 55 H -0.08 0.12 -0.07 -0.55 8.43 7.85 1cryA1 GLY 55 HA2 0.01 -0.01 0.24 -0.51 4.01 3.73 1cryA1 GLY 55 HA3 -0.04 0.16 0.44 -0.51 4.01 4.06 1cryA1 ILE 56 H -0.28 -0.01 -0.11 -0.55 8.25 7.30 1cryA1 ILE 56 HA -0.30 0.19 0.37 -0.75 4.18 3.68 1cryA1 ILE 56 HB -0.76 -0.09 0.09 -0.04 1.89 1.09 1cryA1 ILE 56 HG12 -0.28 0.08 -0.05 -0.04 1.49 1.20 1cryA1 ILE 56 HG13 -0.28 0.04 -0.05 -0.04 1.21 0.87 1cryA1 ILE 56 HG23 -1.72 -0.03 -0.30 -0.04 0.93 -1.16 1cryA1 ILE 56 HD13 -0.37 0.02 -0.06 -0.04 0.88 0.42 1cryA1 THR 57 H -0.65 -0.21 0.05 -0.55 8.28 6.92 1cryA1 THR 57 HA -0.64 0.10 0.37 -0.75 4.39 3.47 1cryA1 THR 57 HB -1.06 -0.01 -0.01 -0.04 4.32 3.19 1cryA1 THR 57 HG23 -0.15 0.05 -0.18 -0.04 1.22 0.90 1cryA1 TRP 58 H -0.29 0.37 0.05 -0.55 7.97 7.55 1cryA1 TRP 58 HA -0.01 -0.01 0.32 -0.75 4.62 4.17 1cryA1 TRP 58 HB2 -0.14 0.24 0.13 -0.04 3.23 3.42 1cryA1 TRP 58 HB3 -0.13 -0.09 -0.14 -0.04 3.23 2.84 1cryA1 TRP 58 HD1 -0.14 0.18 -0.20 -0.04 7.22 7.02 1cryA1 TRP 58 HE1 -0.16 -0.12 -0.01 -0.04 10.20 9.87 1cryA1 TRP 58 HE3 0.04 -0.04 -0.15 -0.04 7.59 7.39 1cryA1 TRP 58 HZ2 -0.33 -0.02 -0.02 -0.04 7.44 7.03 1cryA1 TRP 58 HZ3 -0.21 0.02 -0.16 -0.04 7.13 6.73 1cryA1 TRP 58 HH2 -1.23 0.03 -0.07 -0.04 7.19 5.88 1cryA1 THR 59 H 0.22 0.27 0.39 -0.55 8.28 8.61 1cryA1 THR 59 HA 0.28 0.14 0.78 -0.75 4.39 4.83 1cryA1 THR 59 HB 0.08 -0.04 0.15 -0.04 4.32 4.47 1cryA1 THR 59 HG23 0.05 0.07 -0.07 -0.04 1.22 1.22 1cryA1 GLU 60 H 0.01 0.24 0.15 -0.55 8.60 8.46 1cryA1 GLU 60 HA 0.10 0.06 0.31 -0.75 4.29 4.00 1cryA1 GLU 60 HB2 -0.10 -0.00 0.10 -0.04 2.09 2.05 1cryA1 GLU 60 HB3 -0.12 0.09 0.02 -0.04 1.99 1.94 1cryA1 GLU 60 HG2 -1.30 -0.04 0.08 -0.04 2.34 1.04 1cryA1 GLU 60 HG3 -0.45 -0.01 0.11 -0.04 2.34 1.94 1cryA1 GLU 61 H 0.10 0.07 -0.32 -0.55 8.60 7.90 1cryA1 GLU 61 HA 0.12 0.13 0.44 -0.75 4.29 4.23 1cryA1 GLU 61 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1cryA1 GLU 61 HB3 0.08 0.01 0.03 -0.04 1.99 2.06 1cryA1 GLU 61 HG2 0.07 0.03 -0.18 -0.04 2.34 2.21 1cryA1 GLU 61 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1cryA1 VAL 62 H 0.21 0.25 -0.04 -0.55 8.24 8.11 1cryA1 VAL 62 HA 0.16 0.16 0.69 -0.75 4.13 4.39 1cryA1 VAL 62 HB 0.06 0.07 0.08 -0.04 2.12 2.29 1cryA1 VAL 62 HG13 0.10 0.05 0.17 -0.04 0.97 1.25 1cryA1 VAL 62 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1cryA1 PHE 63 H 0.55 0.54 -0.05 -0.55 8.34 8.83 1cryA1 PHE 63 HA 0.47 0.05 0.38 -0.75 4.62 4.76 1cryA1 PHE 63 HB2 0.19 -0.00 -0.05 -0.04 3.15 3.24 1cryA1 PHE 63 HB3 0.47 0.06 -0.04 -0.04 3.06 3.51 1cryA1 PHE 63 HD2 0.01 0.07 -0.17 -0.04 7.28 7.15 1cryA1 PHE 63 HE2 0.06 0.08 -0.07 -0.04 7.38 7.41 1cryA1 PHE 63 HZ 0.13 -0.00 -0.10 -0.04 7.32 7.30 1cryA1 ARG 64 H 0.42 0.36 -0.39 -0.55 8.46 8.29 1cryA1 ARG 64 HA 0.14 0.01 0.33 -0.75 4.34 4.07 1cryA1 ARG 64 HB2 0.24 0.27 0.18 -0.04 1.90 2.55 1cryA1 ARG 64 HB3 0.14 0.11 -0.03 -0.04 1.80 1.98 1cryA1 ARG 64 HG2 0.09 -0.03 -0.03 -0.04 1.67 1.67 1cryA1 ARG 64 HG3 0.17 -0.04 0.00 -0.04 1.67 1.77 1cryA1 ARG 64 HD2 0.09 0.00 -0.02 -0.04 3.22 3.26 1cryA1 ARG 64 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.21 1cryA1 GLU 65 H 0.18 0.17 -0.58 -0.55 8.60 7.82 1cryA1 GLU 65 HA 0.06 0.09 0.54 -0.75 4.29 4.23 1cryA1 GLU 65 HB2 0.11 0.09 0.13 -0.04 2.09 2.38 1cryA1 GLU 65 HB3 0.14 0.07 -0.01 -0.04 1.99 2.15 1cryA1 GLU 65 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 1cryA1 GLU 65 HG3 0.06 -0.02 0.00 -0.04 2.34 2.33 1cryA1 TYR 66 H 0.28 0.47 -0.11 -0.55 8.29 8.38 1cryA1 TYR 66 HA 0.11 0.06 0.31 -0.75 4.56 4.28 1cryA1 TYR 66 HB2 0.41 0.06 0.05 -0.04 3.06 3.54 1cryA1 TYR 66 HB3 0.13 -0.02 0.23 -0.04 2.98 3.29 1cryA1 TYR 66 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1cryA1 TYR 66 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 1cryA1 ILE 67 H -0.12 0.55 0.01 -0.55 8.25 8.14 1cryA1 ILE 67 HA -0.27 -0.02 0.26 -0.75 4.18 3.40 1cryA1 ILE 67 HB -0.90 0.10 0.10 -0.04 1.89 1.15 1cryA1 ILE 67 HG12 -0.27 -0.01 -0.04 -0.04 1.49 1.14 1cryA1 ILE 67 HG13 -0.05 -0.08 -0.01 -0.04 1.21 1.03 1cryA1 ILE 67 HG23 -0.34 0.01 -0.07 -0.04 0.93 0.49 1cryA1 ILE 67 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.77 1cryA1 ARG 68 H -0.09 0.21 -0.84 -0.55 8.46 7.19 1cryA1 ARG 68 HA -0.07 -0.01 0.08 -0.75 4.34 3.59 1cryA1 ARG 68 HB2 -0.02 0.13 0.08 -0.04 1.90 2.05 1cryA1 ARG 68 HB3 -0.02 0.24 0.05 -0.04 1.80 2.02 1cryA1 ARG 68 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.53 1cryA1 ARG 68 HG3 -0.04 -0.09 -0.07 -0.04 1.67 1.43 1cryA1 ARG 68 HD2 0.00 0.08 0.00 -0.04 3.22 3.27 1cryA1 ARG 68 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1cryA1 ASP 69 H -0.08 0.60 -0.22 -0.55 8.40 8.15 1cryA1 ASP 69 HA -0.11 -0.06 0.53 -0.75 4.63 4.24 1cryA1 ASP 69 HB2 -0.06 0.12 -0.11 -0.04 2.71 2.62 1cryA1 ASP 69 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1cryA1 PRO 70 HA -0.35 0.01 0.38 -0.51 4.44 3.97 1cryA1 PRO 70 HB2 -0.05 0.05 0.18 -0.04 2.28 2.42 1cryA1 PRO 70 HB3 -0.20 0.00 0.03 -0.04 2.02 1.81 1cryA1 PRO 70 HG2 0.01 0.06 -0.06 -0.04 2.03 1.99 1cryA1 PRO 70 HG3 -0.77 -0.03 -0.16 -0.04 2.03 1.03 1cryA1 PRO 70 HD2 -0.12 0.08 0.15 -0.04 3.68 3.74 1cryA1 PRO 70 HD3 -0.19 0.29 -0.12 -0.04 3.65 3.59 1cryA1 LYS 71 H -0.01 0.24 -0.00 -0.55 8.42 8.09 1cryA1 LYS 71 HA 0.07 0.02 0.27 -0.75 4.32 3.92 1cryA1 LYS 71 HB2 0.01 0.03 0.11 -0.04 1.87 1.99 1cryA1 LYS 71 HB3 0.02 0.06 -0.11 -0.04 1.79 1.72 1cryA1 LYS 71 HG2 0.02 0.03 0.04 -0.04 1.46 1.52 1cryA1 LYS 71 HG3 0.04 -0.13 0.17 -0.04 1.46 1.50 1cryA1 LYS 71 HD2 0.05 0.02 0.08 -0.04 1.69 1.80 1cryA1 LYS 71 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 1cryA1 LYS 71 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1cryA1 LYS 71 HE3 0.04 -0.06 0.05 -0.04 2.99 2.98 1cryA1 ALA 72 H 0.03 0.33 -0.79 -0.55 8.40 7.42 1cryA1 ALA 72 HA 0.04 0.10 0.74 -0.75 4.34 4.47 1cryA1 ALA 72 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1cryA1 LYS 73 H 0.13 0.64 0.14 -0.55 8.42 8.78 1cryA1 LYS 73 HA 0.09 0.23 0.97 -0.75 4.32 4.86 1cryA1 LYS 73 HB2 0.26 0.04 0.03 -0.04 1.87 2.16 1cryA1 LYS 73 HB3 0.31 -0.07 -0.08 -0.04 1.79 1.91 1cryA1 LYS 73 HG2 0.09 0.07 -0.01 -0.04 1.46 1.57 1cryA1 LYS 73 HG3 0.15 -0.05 -0.13 -0.04 1.46 1.39 1cryA1 LYS 73 HD2 0.07 -0.08 -0.03 -0.04 1.69 1.61 1cryA1 LYS 73 HD3 0.04 0.05 0.09 -0.04 1.68 1.81 1cryA1 LYS 73 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1cryA1 LYS 73 HE3 0.05 -0.07 0.01 -0.04 2.99 2.95 1cryA1 ILE 74 H 0.20 0.41 -0.13 -0.55 8.25 8.17 1cryA1 ILE 74 HA 0.10 0.21 0.54 -0.75 4.18 4.28 1cryA1 ILE 74 HB 0.34 -0.10 0.06 -0.04 1.89 2.14 1cryA1 ILE 74 HG12 0.06 0.24 -0.13 -0.04 1.49 1.61 1cryA1 ILE 74 HG13 0.31 -0.09 -0.44 -0.04 1.21 0.95 1cryA1 ILE 74 HG23 0.14 0.01 -0.20 -0.04 0.93 0.83 1cryA1 ILE 74 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.87 1cryA1 PRO 75 HA 0.07 0.16 0.59 -0.51 4.44 4.75 1cryA1 PRO 75 HB2 0.04 -0.04 0.02 -0.04 2.28 2.25 1cryA1 PRO 75 HB3 0.04 0.17 0.14 -0.04 2.02 2.34 1cryA1 PRO 75 HG2 0.04 -0.02 0.03 -0.04 2.03 2.03 1cryA1 PRO 75 HG3 0.04 0.08 -0.03 -0.04 2.03 2.07 1cryA1 PRO 75 HD2 0.07 0.19 -0.30 -0.04 3.68 3.60 1cryA1 PRO 75 HD3 0.07 0.14 -0.70 -0.04 3.65 3.12 1cryA1 GLY 76 H 0.07 0.13 0.28 -0.55 8.43 8.36 1cryA1 GLY 76 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 1cryA1 GLY 76 HA3 0.06 0.13 0.68 -0.51 4.01 4.36 1cryA1 THR 77 H 0.11 0.35 0.05 -0.55 8.28 8.25 1cryA1 THR 77 HA 0.13 -0.06 0.37 -0.75 4.39 4.08 1cryA1 THR 77 HB 0.21 0.10 0.04 -0.04 4.32 4.63 1cryA1 THR 77 HG23 0.20 0.05 -0.07 -0.04 1.22 1.36 1cryA1 LYS 78 H 0.16 0.02 0.17 -0.55 8.42 8.21 1cryA1 LYS 78 HA 0.08 0.17 0.44 -0.75 4.32 4.25 1cryA1 LYS 78 HB2 0.17 -0.09 0.13 -0.04 1.87 2.04 1cryA1 LYS 78 HB3 0.11 0.09 0.02 -0.04 1.79 1.96 1cryA1 LYS 78 HG2 0.06 0.05 0.07 -0.04 1.46 1.60 1cryA1 LYS 78 HG3 0.10 -0.09 0.08 -0.04 1.46 1.51 1cryA1 LYS 78 HD2 0.15 -0.10 0.05 -0.04 1.69 1.75 1cryA1 LYS 78 HD3 0.07 0.07 0.04 -0.04 1.68 1.82 1cryA1 LYS 78 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1cryA1 LYS 78 HE3 0.03 -0.09 -0.03 -0.04 2.99 2.86 1cryA1 MET 79 H 0.15 -0.04 -0.20 -0.55 8.47 7.84 1cryA1 MET 79 HA 0.06 0.12 0.44 -0.75 4.52 4.39 1cryA1 MET 79 HB2 0.12 0.01 0.02 -0.04 2.15 2.27 1cryA1 MET 79 HB3 0.19 -0.07 0.08 -0.04 2.03 2.19 1cryA1 MET 79 HG2 0.09 -0.05 -0.12 -0.04 2.63 2.51 1cryA1 MET 79 HG3 0.00 0.10 -0.24 -0.04 2.56 2.38 1cryA1 MET 79 HE3 -0.14 -0.01 -0.10 -0.04 2.10 1.81 1cryA1 ILE 80 H 0.06 0.28 0.17 -0.55 8.25 8.21 1cryA1 ILE 80 HA 0.08 0.04 0.70 -0.75 4.18 4.24 1cryA1 ILE 80 HB 0.05 0.00 0.17 -0.04 1.89 2.07 1cryA1 ILE 80 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.41 1cryA1 ILE 80 HG13 0.06 -0.01 -0.47 -0.04 1.21 0.75 1cryA1 ILE 80 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.86 1cryA1 ILE 80 HD13 0.04 0.03 0.06 -0.04 0.88 0.97 1cryA1 PHE 81 H 0.13 0.34 0.13 -0.55 8.34 8.39 1cryA1 PHE 81 HA -0.03 0.08 0.50 -0.75 4.62 4.42 1cryA1 PHE 81 HB2 -0.02 0.06 -0.50 -0.04 3.15 2.64 1cryA1 PHE 81 HB3 -0.07 -0.05 -0.17 -0.04 3.06 2.73 1cryA1 PHE 81 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.04 1cryA1 PHE 81 HE2 -0.07 -0.03 -0.06 -0.04 7.38 7.18 1cryA1 PHE 81 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.07 1cryA1 ALA 82 H -0.33 0.26 0.07 -0.55 8.40 7.85 1cryA1 ALA 82 HA -0.17 0.05 0.74 -0.75 4.34 4.21 1cryA1 ALA 82 HB3 -0.16 0.01 0.16 -0.04 1.41 1.38 1cryA1 GLY 83 H -0.25 0.09 0.02 -0.55 8.43 7.74 1cryA1 GLY 83 HA2 -0.58 -0.05 0.23 -0.51 4.01 3.09 1cryA1 GLY 83 HA3 -0.22 0.43 0.24 -0.51 4.01 3.96 1cryA1 VAL 84 H -0.10 0.51 -0.00 -0.55 8.24 8.11 1cryA1 VAL 84 HA -0.08 0.14 0.66 -0.75 4.13 4.09 1cryA1 VAL 84 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 1cryA1 VAL 84 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 1cryA1 VAL 84 HG23 0.12 0.02 -0.06 -0.04 0.95 0.99 1cryA1 LYS 85 H -0.11 0.46 -0.35 -0.55 8.42 7.87 1cryA1 LYS 85 HA -0.04 0.07 0.47 -0.75 4.32 4.06 1cryA1 LYS 85 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 1cryA1 LYS 85 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.81 1cryA1 LYS 85 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.32 1cryA1 LYS 85 HG3 -0.08 0.35 0.01 -0.04 1.46 1.70 1cryA1 LYS 85 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.56 1cryA1 LYS 85 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1cryA1 LYS 85 HE2 -0.11 -0.06 0.04 -0.04 2.99 2.82 1cryA1 LYS 85 HE3 -0.14 0.14 -0.12 -0.04 2.99 2.83 1cryA1 ASP 86 H -0.02 0.92 -0.51 -0.55 8.40 8.25 1cryA1 ASP 86 HA -0.00 0.07 0.55 -0.75 4.63 4.50 1cryA1 ASP 86 HB2 0.01 -0.16 0.04 -0.04 2.71 2.56 1cryA1 ASP 86 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1cryA1 GLU 87 H 0.01 0.21 0.06 -0.55 8.60 8.34 1cryA1 GLU 87 HA 0.03 0.14 0.43 -0.75 4.29 4.14 1cryA1 GLU 87 HB2 0.02 0.06 0.09 -0.04 2.09 2.21 1cryA1 GLU 87 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1cryA1 GLU 87 HG2 0.03 -0.00 -0.23 -0.04 2.34 2.09 1cryA1 GLU 87 HG3 0.03 0.02 0.05 -0.04 2.34 2.39 1cryA1 GLN 88 H 0.02 0.11 -0.08 -0.55 8.47 7.97 1cryA1 GLN 88 HA 0.03 0.14 0.41 -0.75 4.36 4.18 1cryA1 GLN 88 HB2 0.02 -0.05 0.09 -0.04 2.15 2.17 1cryA1 GLN 88 HB3 0.02 0.04 0.00 -0.04 2.02 2.04 1cryA1 GLN 88 HG2 0.02 0.05 0.04 -0.04 2.40 2.46 1cryA1 GLN 88 HG3 0.01 -0.06 0.06 -0.04 2.39 2.36 1cryA1 GLN 88 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 1cryA1 GLN 88 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1cryA1 LYS 89 H 0.03 0.08 -0.18 -0.55 8.42 7.80 1cryA1 LYS 89 HA 0.05 0.01 0.26 -0.75 4.32 3.90 1cryA1 LYS 89 HB2 0.04 0.23 0.09 -0.04 1.87 2.19 1cryA1 LYS 89 HB3 0.06 0.02 -0.03 -0.04 1.79 1.79 1cryA1 LYS 89 HG2 0.02 -0.16 0.03 -0.04 1.46 1.31 1cryA1 LYS 89 HG3 0.02 0.05 -0.00 -0.04 1.46 1.48 1cryA1 LYS 89 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1cryA1 LYS 89 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1cryA1 LYS 89 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 1cryA1 LYS 89 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1cryA1 VAL 90 H 0.06 0.51 -0.08 -0.55 8.24 8.19 1cryA1 VAL 90 HA 0.17 -0.01 0.41 -0.75 4.13 3.95 1cryA1 VAL 90 HB 0.07 0.08 0.12 -0.04 2.12 2.35 1cryA1 VAL 90 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 1cryA1 VAL 90 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 1cryA1 SER 91 H 0.08 0.37 -0.38 -0.55 8.46 7.98 1cryA1 SER 91 HA 0.10 0.04 0.43 -0.75 4.49 4.31 1cryA1 SER 91 HB2 0.05 0.10 0.15 -0.04 3.95 4.21 1cryA1 SER 91 HB3 0.04 0.08 0.04 -0.04 3.93 4.06 1cryA1 ASP 92 H 0.08 0.32 -0.18 -0.55 8.40 8.07 1cryA1 ASP 92 HA 0.06 0.07 0.16 -0.75 4.63 4.16 1cryA1 ASP 92 HB2 0.06 0.05 -0.02 -0.04 2.71 2.77 1cryA1 ASP 92 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1cryA1 LEU 93 H 0.15 0.51 -0.29 -0.55 8.37 8.19 1cryA1 LEU 93 HA 0.22 0.04 0.44 -0.75 4.35 4.29 1cryA1 LEU 93 HB2 0.23 0.14 0.11 -0.04 1.64 2.08 1cryA1 LEU 93 HB3 0.44 0.07 0.08 -0.04 1.64 2.18 1cryA1 LEU 93 HG 0.25 0.00 -0.11 -0.04 1.64 1.75 1cryA1 LEU 93 HD13 0.48 -0.00 -0.08 -0.04 0.93 1.29 1cryA1 LEU 93 HD23 0.38 -0.01 -0.04 -0.04 0.89 1.17 1cryA1 ILE 94 H 0.21 0.64 -0.17 -0.55 8.25 8.38 1cryA1 ILE 94 HA 0.03 -0.10 0.37 -0.75 4.18 3.72 1cryA1 ILE 94 HB 0.02 0.21 0.26 -0.04 1.89 2.34 1cryA1 ILE 94 HG12 0.34 -0.12 0.02 -0.04 1.49 1.68 1cryA1 ILE 94 HG13 0.33 0.54 0.16 -0.04 1.21 2.20 1cryA1 ILE 94 HG23 -0.39 -0.04 0.05 -0.04 0.93 0.51 1cryA1 ILE 94 HD13 0.21 -0.03 0.01 -0.04 0.88 1.03 1cryA1 ALA 95 H 0.09 0.19 -0.11 -0.55 8.40 8.03 1cryA1 ALA 95 HA -0.01 0.12 0.48 -0.75 4.34 4.18 1cryA1 ALA 95 HB3 0.05 0.12 -0.16 -0.04 1.41 1.37 1cryA1 TYR 96 H 0.18 0.49 0.12 -0.55 8.29 8.53 1cryA1 TYR 96 HA 0.01 0.09 0.53 -0.75 4.56 4.43 1cryA1 TYR 96 HB2 0.04 0.03 0.06 -0.04 3.06 3.15 1cryA1 TYR 96 HB3 0.02 0.11 0.17 -0.04 2.98 3.24 1cryA1 TYR 96 HD2 -0.08 0.00 -0.04 -0.04 7.15 7.00 1cryA1 TYR 96 HE2 -0.31 0.01 -0.06 -0.04 6.85 6.45 1cryA1 ILE 97 H 0.07 0.46 0.21 -0.55 8.25 8.44 1cryA1 ILE 97 HA -0.25 0.12 0.45 -0.75 4.18 3.75 1cryA1 ILE 97 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 1cryA1 ILE 97 HG12 -0.44 0.03 0.01 -0.04 1.49 1.04 1cryA1 ILE 97 HG13 -0.07 0.05 0.06 -0.04 1.21 1.21 1cryA1 ILE 97 HG23 -0.26 0.02 -0.11 -0.04 0.93 0.54 1cryA1 ILE 97 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1cryA1 LYS 98 H 0.08 0.11 -0.19 -0.55 8.42 7.86 1cryA1 LYS 98 HA 0.19 -0.07 0.31 -0.75 4.32 4.00 1cryA1 LYS 98 HB2 -0.04 -0.07 -0.08 -0.04 1.87 1.64 1cryA1 LYS 98 HB3 -0.04 0.19 -0.17 -0.04 1.79 1.72 1cryA1 LYS 98 HG2 -0.11 0.10 -0.05 -0.04 1.46 1.36 1cryA1 LYS 98 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1cryA1 LYS 98 HD2 -0.49 -0.13 0.02 -0.04 1.69 1.06 1cryA1 LYS 98 HD3 -0.50 0.07 -0.02 -0.04 1.68 1.20 1cryA1 LYS 98 HE2 -0.17 0.07 0.01 -0.04 2.99 2.86 1cryA1 LYS 98 HE3 -0.07 0.01 0.03 -0.04 2.99 2.92 1cryA1 GLN 99 H -0.09 0.12 -1.13 -0.55 8.47 6.83 1cryA1 GLN 99 HA -0.17 0.06 0.51 -0.75 4.36 4.01 1cryA1 GLN 99 HB2 -0.16 0.04 0.12 -0.04 2.15 2.12 1cryA1 GLN 99 HB3 -0.27 0.39 0.16 -0.04 2.02 2.26 1cryA1 GLN 99 HG2 -0.89 0.04 -0.10 -0.04 2.40 1.40 1cryA1 GLN 99 HG3 -0.34 -0.08 0.13 -0.04 2.39 2.06 1cryA1 GLN 99 HE21 -0.06 -0.08 -0.01 -0.04 6.97 6.78 1cryA1 GLN 99 HE22 -0.14 0.00 0.02 -0.04 7.69 7.54 1cryA1 PHE 100 H -0.01 0.59 -0.04 -0.55 8.34 8.32 1cryA1 PHE 100 HA -0.12 0.59 0.91 -0.75 4.62 5.24 1cryA1 PHE 100 HB2 -0.23 0.04 0.27 -0.04 3.15 3.19 1cryA1 PHE 100 HB3 -0.15 -0.16 0.07 -0.04 3.06 2.78 1cryA1 PHE 100 HD2 -0.35 -0.01 0.11 -0.04 7.28 6.99 1cryA1 PHE 100 HE2 -0.89 0.01 -0.05 -0.04 7.38 6.41 1cryA1 PHE 100 HZ -0.11 -0.00 -0.05 -0.04 7.32 7.12 1cryA1 ASN 101 H 0.07 0.12 0.17 -0.55 8.53 8.34 1cryA1 ASN 101 HA 0.01 -0.23 0.55 -0.75 4.76 4.33 1cryA1 ASN 101 HB2 -0.01 0.12 -0.37 -0.04 2.88 2.58 1cryA1 ASN 101 HB3 0.01 0.07 0.05 -0.04 2.79 2.87 1cryA1 ASN 101 HD21 0.04 0.07 0.06 -0.04 7.03 7.16 1cryA1 ASN 101 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.64 1cryA1 ALA 102 H 0.01 0.11 0.07 -0.55 8.40 8.05 1cryA1 ALA 102 HA 0.01 0.15 0.22 -0.75 4.34 3.96 1cryA1 ALA 102 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1cryA1 ASP 103 H 0.02 0.34 0.33 -0.55 8.40 8.54 1cryA1 ASP 103 HA 0.01 0.19 0.77 -0.75 4.63 4.84 1cryA1 ASP 103 HB2 0.02 0.01 0.15 -0.04 2.71 2.84 1cryA1 ASP 103 HB3 0.01 0.00 -0.03 -0.04 2.70 2.65 1cryA1 GLY 104 H 0.05 0.15 -0.33 -0.55 8.43 7.75 1cryA1 GLY 104 HA2 0.25 -0.15 0.23 -0.51 4.01 3.84 1cryA1 GLY 104 HA3 0.10 -0.02 0.02 -0.51 4.01 3.59 1cryA1 SER 105 H 0.08 0.40 0.19 -0.55 8.46 8.57 1cryA1 SER 105 HA -0.01 0.07 0.53 -0.75 4.49 4.32 1cryA1 SER 105 HB2 0.01 0.10 -0.28 -0.04 3.95 3.74 1cryA1 SER 105 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.91 1cryA1 LYS 106 H -0.07 0.10 0.12 -0.55 8.42 8.03 1cryA1 LYS 106 HA -0.22 0.65 1.20 -0.75 4.32 5.19 1cryA1 LYS 106 HB2 -0.12 0.00 0.09 -0.04 1.87 1.80 1cryA1 LYS 106 HB3 -0.15 0.01 -0.04 -0.04 1.79 1.57 1cryA1 LYS 106 HG2 -0.06 -0.00 0.06 -0.04 1.46 1.41 1cryA1 LYS 106 HG3 -0.06 -0.06 0.22 -0.04 1.46 1.52 1cryA1 LYS 106 HD2 -0.05 0.00 0.19 -0.04 1.69 1.79 1cryA1 LYS 106 HD3 -0.06 0.01 0.06 -0.04 1.68 1.65 1cryA1 LYS 106 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 1cryA1 LYS 106 HE3 -0.03 -0.00 0.05 -0.04 2.99 2.96 1cryA1 LYS 107 H -0.12 0.38 -0.09 -0.55 8.42 8.03 1cryA1 LYS 107 HA -0.06 0.07 0.25 -0.75 4.32 3.82 1cryA1 LYS 107 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.81 1cryA1 LYS 107 HB3 -0.04 0.25 -0.04 -0.04 1.79 1.92 1cryA1 LYS 107 HG2 -0.02 -0.05 -0.10 -0.04 1.46 1.25 1cryA1 LYS 107 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1cryA1 LYS 107 HD2 -0.05 -0.20 -0.52 -0.04 1.69 0.88 1cryA1 LYS 107 HD3 -0.04 0.07 -0.32 -0.04 1.68 1.35 1cryA1 LYS 107 HE2 -0.00 0.28 -0.02 -0.04 2.99 3.20 1cryA1 LYS 107 HE3 -0.01 -0.09 -0.14 -0.04 2.99 2.71