============================================================================= 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 -10.083 -2.953 -11.906 -99.200 -91.000 HIS 27 0.900 -11.360 -14.749 -8.903 -99.200 -91.000 PHE 36 1.000 0.739 9.164 -6.870 -99.200 -91.000 TRP 48 1.040 4.068 -0.806 2.130 -99.200 -91.000 TRP6 48 1.020 1.855 -0.288 1.498 -99.200 -91.000 TRP 50 1.040 -0.813 -7.307 6.663 -99.200 -91.000 TRP6 50 1.020 1.170 -6.894 5.453 -99.200 -91.000 TYR 63 0.840 0.650 -9.359 1.524 -99.200 -91.000 PHE 88 1.000 -10.133 -8.047 -2.767 -99.200 -91.000 TYR 92 0.840 -3.163 -4.644 2.213 -99.200 -91.000 TRP 97 1.040 9.328 5.249 11.675 -99.200 -91.000 TRP6 97 1.020 8.268 3.344 10.773 -99.200 -91.000 PHE 100 1.000 13.401 17.522 7.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cryA4 GLY 1 HA2 -0.00 -0.01 0.12 -0.51 4.01 3.61 2cryA4 GLY 1 HA3 -0.00 -0.13 0.23 -0.51 4.01 3.60 2cryA4 SER 2 H -0.00 0.07 0.09 -0.55 8.46 8.07 2cryA4 SER 2 HA -0.00 -0.05 0.31 -0.75 4.49 3.99 2cryA4 SER 2 HB2 -0.00 -0.04 -0.14 -0.04 3.95 3.73 2cryA4 SER 2 HB3 -0.00 0.26 0.15 -0.04 3.93 4.29 2cryA4 SER 3 H -0.00 -0.04 -0.14 -0.55 8.46 7.74 2cryA4 SER 3 HA -0.00 0.17 0.39 -0.75 4.49 4.29 2cryA4 SER 3 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.89 2cryA4 SER 3 HB3 -0.00 -0.09 -0.02 -0.04 3.93 3.78 2cryA4 GLY 4 H -0.00 -0.07 -0.07 -0.55 8.43 7.74 2cryA4 GLY 4 HA2 -0.00 -0.08 0.35 -0.51 4.01 3.77 2cryA4 GLY 4 HA3 -0.00 0.17 0.40 -0.51 4.01 4.07 2cryA4 SER 5 H -0.00 0.18 0.14 -0.55 8.46 8.24 2cryA4 SER 5 HA -0.00 0.14 0.58 -0.75 4.49 4.45 2cryA4 SER 5 HB2 -0.00 0.10 0.04 -0.04 3.95 4.05 2cryA4 SER 5 HB3 -0.00 0.15 -0.25 -0.04 3.93 3.78 2cryA4 SER 6 H -0.00 0.22 0.03 -0.55 8.46 8.16 2cryA4 SER 6 HA -0.00 0.13 0.60 -0.75 4.49 4.46 2cryA4 SER 6 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2cryA4 SER 6 HB3 -0.00 0.02 0.20 -0.04 3.93 4.10 2cryA4 GLY 7 H -0.00 0.24 -0.82 -0.55 8.43 7.30 2cryA4 GLY 7 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 2cryA4 GLY 7 HA3 -0.00 0.14 0.76 -0.51 4.01 4.39 2cryA4 THR 8 H -0.00 0.26 0.21 -0.55 8.28 8.20 2cryA4 THR 8 HA -0.01 0.15 0.63 -0.75 4.39 4.42 2cryA4 THR 8 HB -0.01 0.02 -0.24 -0.04 4.32 4.06 2cryA4 THR 8 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2cryA4 LEU 9 H -0.01 0.25 0.11 -0.55 8.37 8.17 2cryA4 LEU 9 HA -0.01 0.10 0.86 -0.75 4.35 4.55 2cryA4 LEU 9 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.55 2cryA4 LEU 9 HB3 -0.01 0.14 -0.01 -0.04 1.64 1.72 2cryA4 LEU 9 HG -0.00 0.03 0.08 -0.04 1.64 1.71 2cryA4 LEU 9 HD13 -0.00 0.04 -0.30 -0.04 0.93 0.63 2cryA4 LEU 9 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 2cryA4 THR 10 H -0.01 0.08 0.12 -0.55 8.28 7.92 2cryA4 THR 10 HA -0.01 0.06 0.38 -0.75 4.39 4.06 2cryA4 THR 10 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2cryA4 THR 10 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.13 2cryA4 VAL 11 H -0.03 0.22 0.22 -0.55 8.24 8.10 2cryA4 VAL 11 HA -0.03 0.11 0.75 -0.75 4.13 4.20 2cryA4 VAL 11 HB -0.07 0.00 0.00 -0.04 2.12 2.01 2cryA4 VAL 11 HG13 -0.03 0.06 -0.11 -0.04 0.97 0.84 2cryA4 VAL 11 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.85 2cryA4 ASN 12 H -0.08 0.16 0.14 -0.55 8.53 8.21 2cryA4 ASN 12 HA -0.13 0.50 1.12 -0.75 4.76 5.50 2cryA4 ASN 12 HB2 0.08 -0.05 0.14 -0.04 2.88 3.01 2cryA4 ASN 12 HB3 0.16 0.03 0.10 -0.04 2.79 3.04 2cryA4 ASN 12 HD21 0.05 0.00 -0.01 -0.04 7.03 7.03 2cryA4 ASN 12 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 2cryA4 GLY 13 H -0.46 0.57 0.23 -0.55 8.43 8.22 2cryA4 GLY 13 HA2 -1.80 0.06 0.54 -0.51 4.01 2.29 2cryA4 GLY 13 HA3 -0.52 0.03 0.33 -0.51 4.01 3.34 2cryA4 PRO 14 HA 0.12 -0.09 0.34 -0.51 4.44 4.30 2cryA4 PRO 14 HB2 -0.02 0.16 -0.12 -0.04 2.28 2.26 2cryA4 PRO 14 HB3 0.06 -0.05 -0.10 -0.04 2.02 1.89 2cryA4 PRO 14 HG2 -0.07 0.05 -0.07 -0.04 2.03 1.90 2cryA4 PRO 14 HG3 -0.03 0.05 -0.00 -0.04 2.03 2.01 2cryA4 PRO 14 HD2 -0.21 0.11 0.14 -0.04 3.68 3.69 2cryA4 PRO 14 HD3 -0.15 0.14 0.12 -0.04 3.65 3.71 2cryA4 PRO 15 HA -0.02 0.04 0.37 -0.51 4.44 4.32 2cryA4 PRO 15 HB2 -0.06 0.02 -0.18 -0.04 2.28 2.02 2cryA4 PRO 15 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.01 2cryA4 PRO 15 HG2 -0.10 -0.02 -0.17 -0.04 2.03 1.71 2cryA4 PRO 15 HG3 -0.03 -0.03 -0.11 -0.04 2.03 1.81 2cryA4 PRO 15 HD2 0.01 0.04 -0.15 -0.04 3.68 3.53 2cryA4 PRO 15 HD3 0.07 0.06 0.04 -0.04 3.65 3.79 2cryA4 ILE 16 H -0.03 0.16 -0.08 -0.55 8.25 7.75 2cryA4 ILE 16 HA -0.05 0.18 0.79 -0.75 4.18 4.35 2cryA4 ILE 16 HB -0.03 0.09 -0.02 -0.04 1.89 1.89 2cryA4 ILE 16 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 2cryA4 ILE 16 HG13 -0.05 0.08 -0.39 -0.04 1.21 0.81 2cryA4 ILE 16 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2cryA4 ILE 16 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.78 2cryA4 ILE 17 H -0.04 0.25 -0.02 -0.55 8.25 7.89 2cryA4 ILE 17 HA 0.01 0.13 0.89 -0.75 4.18 4.45 2cryA4 ILE 17 HB -0.07 0.04 -0.05 -0.04 1.89 1.78 2cryA4 ILE 17 HG12 -0.07 -0.01 -0.34 -0.04 1.49 1.03 2cryA4 ILE 17 HG13 -0.09 -0.06 -0.52 -0.04 1.21 0.50 2cryA4 ILE 17 HG23 -0.04 -0.00 -0.29 -0.04 0.93 0.56 2cryA4 ILE 17 HD13 -0.18 -0.03 -0.31 -0.04 0.88 0.32 2cryA4 SER 18 H 0.05 0.32 0.11 -0.55 8.46 8.40 2cryA4 SER 18 HA 0.02 0.06 0.44 -0.75 4.49 4.25 2cryA4 SER 18 HB2 0.08 0.02 0.17 -0.04 3.95 4.18 2cryA4 SER 18 HB3 0.11 -0.07 0.22 -0.04 3.93 4.15 2cryA4 SER 19 H 0.08 0.23 0.17 -0.55 8.46 8.40 2cryA4 SER 19 HA 0.02 0.12 0.34 -0.75 4.49 4.21 2cryA4 SER 19 HB2 -0.02 -0.06 -0.18 -0.04 3.95 3.64 2cryA4 SER 19 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 2cryA4 THR 20 H 0.01 0.21 0.16 -0.55 8.28 8.10 2cryA4 THR 20 HA 0.00 0.29 1.05 -0.75 4.39 4.99 2cryA4 THR 20 HB 0.09 -0.10 -0.20 -0.04 4.32 4.07 2cryA4 THR 20 HG23 0.22 -0.01 -0.31 -0.04 1.22 1.08 2cryA4 GLN 21 H -0.06 0.43 0.17 -0.55 8.47 8.46 2cryA4 GLN 21 HA -0.13 0.24 0.90 -0.75 4.36 4.62 2cryA4 GLN 21 HB2 -0.15 -0.06 0.18 -0.04 2.15 2.09 2cryA4 GLN 21 HB3 -0.10 0.03 0.25 -0.04 2.02 2.16 2cryA4 GLN 21 HG2 -0.71 -0.01 -0.17 -0.04 2.40 1.46 2cryA4 GLN 21 HG3 -0.41 -0.04 -0.00 -0.04 2.39 1.90 2cryA4 GLN 21 HE21 -0.09 -0.03 0.05 -0.04 6.97 6.86 2cryA4 GLN 21 HE22 -0.08 0.00 0.02 -0.04 7.69 7.59 2cryA4 THR 22 H -0.01 0.08 -0.39 -0.55 8.28 7.41 2cryA4 THR 22 HA -0.02 0.15 0.42 -0.75 4.39 4.17 2cryA4 THR 22 HB 0.01 0.03 0.13 -0.04 4.32 4.44 2cryA4 THR 22 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 2cryA4 GLN 23 H -0.03 0.13 0.21 -0.55 8.47 8.23 2cryA4 GLN 23 HA 0.01 0.26 0.81 -0.75 4.36 4.68 2cryA4 GLN 23 HB2 -0.17 -0.07 0.13 -0.04 2.15 2.01 2cryA4 GLN 23 HB3 -0.07 0.13 -0.07 -0.04 2.02 1.97 2cryA4 GLN 23 HG2 -0.20 -0.11 -0.26 -0.04 2.40 1.79 2cryA4 GLN 23 HG3 -0.15 0.02 -0.01 -0.04 2.39 2.21 2cryA4 GLN 23 HE21 -0.07 0.43 0.23 -0.04 6.97 7.52 2cryA4 GLN 23 HE22 -0.08 -0.02 0.15 -0.04 7.69 7.70 2cryA4 HIS 24 H -0.06 0.14 0.06 -0.55 8.41 8.01 2cryA4 HIS 24 HA -0.10 0.36 0.42 -0.75 4.63 4.55 2cryA4 HIS 24 HB2 -0.06 -0.08 0.19 -0.04 3.26 3.28 2cryA4 HIS 24 HB3 -0.05 0.10 0.10 -0.04 3.20 3.30 2cryA4 HIS 24 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.87 2cryA4 HIS 24 HE1 -0.01 0.02 0.01 -0.04 7.75 7.72 2cryA4 ALA 25 H -0.10 0.32 -0.92 -0.55 8.40 7.15 2cryA4 ALA 25 HA -0.09 -0.07 0.16 -0.75 4.34 3.59 2cryA4 ALA 25 HB3 0.09 0.01 -0.11 -0.04 1.41 1.35 2cryA4 LEU 26 H 0.06 0.07 0.06 -0.55 8.37 8.01 2cryA4 LEU 26 HA 0.35 0.19 0.72 -0.75 4.35 4.85 2cryA4 LEU 26 HB2 0.11 -0.05 -0.07 -0.04 1.64 1.58 2cryA4 LEU 26 HB3 0.29 -0.09 0.11 -0.04 1.64 1.91 2cryA4 LEU 26 HG 0.10 0.20 -0.27 -0.04 1.64 1.63 2cryA4 LEU 26 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.99 2cryA4 LEU 26 HD23 0.09 0.03 0.04 -0.04 0.89 1.01 2cryA4 HIS 27 H 0.44 0.13 0.07 -0.55 8.41 8.51 2cryA4 HIS 27 HA -0.01 0.26 0.41 -0.75 4.63 4.53 2cryA4 HIS 27 HB2 -0.01 0.06 0.14 -0.04 3.26 3.41 2cryA4 HIS 27 HB3 0.02 -0.07 0.16 -0.04 3.20 3.26 2cryA4 HIS 27 HD2 0.00 0.02 0.08 -0.04 6.97 7.02 2cryA4 HIS 27 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 2cryA4 GLY 28 H -0.02 0.48 0.27 -0.55 8.43 8.61 2cryA4 GLY 28 HA2 -0.10 0.00 0.38 -0.51 4.01 3.78 2cryA4 GLY 28 HA3 -0.15 0.05 0.58 -0.51 4.01 3.98 2cryA4 GLU 29 H -0.06 0.07 -0.03 -0.55 8.60 8.03 2cryA4 GLU 29 HA -0.06 0.07 0.35 -0.75 4.29 3.90 2cryA4 GLU 29 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 2cryA4 GLU 29 HB3 -0.05 0.04 0.10 -0.04 1.99 2.03 2cryA4 GLU 29 HG2 -0.03 0.00 -0.21 -0.04 2.34 2.06 2cryA4 GLU 29 HG3 -0.08 0.06 -0.09 -0.04 2.34 2.20 2cryA4 LYS 30 H -0.06 0.12 0.15 -0.55 8.42 8.08 2cryA4 LYS 30 HA -0.08 0.39 0.95 -0.75 4.32 4.82 2cryA4 LYS 30 HB2 -0.07 -0.03 0.13 -0.04 1.87 1.86 2cryA4 LYS 30 HB3 -0.09 -0.05 -0.14 -0.04 1.79 1.46 2cryA4 LYS 30 HG2 -0.08 0.03 -0.06 -0.04 1.46 1.31 2cryA4 LYS 30 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.32 2cryA4 LYS 30 HD2 -0.06 0.01 -0.11 -0.04 1.69 1.49 2cryA4 LYS 30 HD3 -0.08 -0.02 -0.34 -0.04 1.68 1.20 2cryA4 LYS 30 HE2 -0.06 0.02 -0.11 -0.04 2.99 2.80 2cryA4 LYS 30 HE3 -0.07 -0.06 -0.04 -0.04 2.99 2.78 2cryA4 GLY 31 H -0.08 0.36 0.19 -0.55 8.43 8.35 2cryA4 GLY 31 HA2 -0.05 0.03 0.50 -0.51 4.01 3.97 2cryA4 GLY 31 HA3 -0.04 0.06 0.36 -0.51 4.01 3.88 2cryA4 GLN 32 H -0.08 0.26 0.30 -0.55 8.47 8.39 2cryA4 GLN 32 HA -0.14 0.31 0.65 -0.75 4.36 4.42 2cryA4 GLN 32 HB2 -0.07 0.03 0.03 -0.04 2.15 2.09 2cryA4 GLN 32 HB3 -0.06 0.00 0.03 -0.04 2.02 1.95 2cryA4 GLN 32 HG2 -0.06 -0.07 -0.26 -0.04 2.40 1.97 2cryA4 GLN 32 HG3 -0.09 0.00 -0.23 -0.04 2.39 2.03 2cryA4 GLN 32 HE21 -0.05 -0.01 -0.15 -0.04 6.97 6.72 2cryA4 GLN 32 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.55 2cryA4 ILE 33 H -0.19 0.30 0.16 -0.55 8.25 7.97 2cryA4 ILE 33 HA -0.04 0.14 0.83 -0.75 4.18 4.35 2cryA4 ILE 33 HB -0.38 -0.02 0.22 -0.04 1.89 1.68 2cryA4 ILE 33 HG12 -0.08 -0.01 -0.17 -0.04 1.49 1.19 2cryA4 ILE 33 HG13 -0.22 0.10 -0.47 -0.04 1.21 0.58 2cryA4 ILE 33 HG23 0.21 -0.01 -0.15 -0.04 0.93 0.94 2cryA4 ILE 33 HD13 -0.45 0.00 -0.07 -0.04 0.88 0.32 2cryA4 LYS 34 H 0.01 0.25 -0.13 -0.55 8.42 7.99 2cryA4 LYS 34 HA 0.11 0.12 0.55 -0.75 4.32 4.34 2cryA4 LYS 34 HB2 0.06 0.03 -0.02 -0.04 1.87 1.90 2cryA4 LYS 34 HB3 0.08 -0.02 0.12 -0.04 1.79 1.93 2cryA4 LYS 34 HG2 0.32 0.02 -0.27 -0.04 1.46 1.50 2cryA4 LYS 34 HG3 0.13 0.00 -0.12 -0.04 1.46 1.43 2cryA4 LYS 34 HD2 0.21 0.02 -0.06 -0.04 1.69 1.82 2cryA4 LYS 34 HD3 0.23 0.01 -0.10 -0.04 1.68 1.78 2cryA4 LYS 34 HE2 0.07 0.01 -0.08 -0.04 2.99 2.95 2cryA4 LYS 34 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.89 2cryA4 CYS 35 H 0.26 0.36 0.01 -0.55 8.50 8.58 2cryA4 CYS 35 HA 0.18 0.11 0.60 -0.75 4.58 4.72 2cryA4 CYS 35 HB2 0.48 0.11 0.04 -0.04 2.97 3.55 2cryA4 CYS 35 HB3 0.27 -0.15 0.15 -0.04 2.97 3.20 2cryA4 PHE 36 H 0.25 0.76 0.36 -0.55 8.34 9.16 2cryA4 PHE 36 HA 0.04 0.07 0.52 -0.75 4.62 4.49 2cryA4 PHE 36 HB2 0.02 0.16 0.29 -0.04 3.15 3.58 2cryA4 PHE 36 HB3 0.02 -0.04 0.14 -0.04 3.06 3.13 2cryA4 PHE 36 HD2 0.03 -0.05 -0.18 -0.04 7.28 7.03 2cryA4 PHE 36 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 2cryA4 PHE 36 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.24 2cryA4 ILE 37 H 0.10 0.49 0.39 -0.55 8.25 8.67 2cryA4 ILE 37 HA 0.04 0.13 0.81 -0.75 4.18 4.40 2cryA4 ILE 37 HB 0.04 0.00 0.09 -0.04 1.89 1.98 2cryA4 ILE 37 HG12 0.03 0.00 -0.19 -0.04 1.49 1.29 2cryA4 ILE 37 HG13 0.11 0.14 -0.07 -0.04 1.21 1.34 2cryA4 ILE 37 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 2cryA4 ILE 37 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.78 2cryA4 ARG 38 H 0.02 0.30 0.22 -0.55 8.46 8.44 2cryA4 ARG 38 HA -0.03 0.22 0.53 -0.75 4.34 4.30 2cryA4 ARG 38 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.95 2cryA4 ARG 38 HB3 -0.02 0.07 0.20 -0.04 1.80 2.01 2cryA4 ARG 38 HG2 -0.03 -0.01 -0.08 -0.04 1.67 1.51 2cryA4 ARG 38 HG3 0.03 -0.00 -0.07 -0.04 1.67 1.59 2cryA4 ARG 38 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 2cryA4 ARG 38 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 2cryA4 SER 39 H -0.01 0.23 -0.53 -0.55 8.46 7.61 2cryA4 SER 39 HA -0.02 0.06 0.65 -0.75 4.49 4.42 2cryA4 SER 39 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 2cryA4 SER 39 HB3 0.02 0.22 -0.02 -0.04 3.93 4.10 2cryA4 THR 40 H -0.03 0.22 -0.01 -0.55 8.28 7.92 2cryA4 THR 40 HA 0.01 -0.03 0.59 -0.75 4.39 4.20 2cryA4 THR 40 HB -0.03 0.01 0.12 -0.04 4.32 4.37 2cryA4 THR 40 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 2cryA4 PRO 41 HA 0.04 0.11 0.32 -0.51 4.44 4.40 2cryA4 PRO 41 HB2 0.08 0.14 0.00 -0.04 2.28 2.46 2cryA4 PRO 41 HB3 0.08 -0.02 0.11 -0.04 2.02 2.14 2cryA4 PRO 41 HG2 0.24 -0.01 -0.01 -0.04 2.03 2.22 2cryA4 PRO 41 HG3 0.19 -0.01 0.06 -0.04 2.03 2.23 2cryA4 PRO 41 HD2 0.30 0.14 0.36 -0.04 3.68 4.43 2cryA4 PRO 41 HD3 0.18 0.05 0.24 -0.04 3.65 4.08 2cryA4 PRO 42 HA 0.03 0.02 0.28 -0.51 4.44 4.27 2cryA4 PRO 42 HB2 0.04 0.11 -0.04 -0.04 2.28 2.35 2cryA4 PRO 42 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 2cryA4 PRO 42 HG2 0.04 0.01 -0.01 -0.04 2.03 2.03 2cryA4 PRO 42 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2cryA4 PRO 42 HD2 0.04 0.03 0.16 -0.04 3.68 3.88 2cryA4 PRO 42 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 2cryA4 PRO 43 HA 0.08 -0.01 0.37 -0.51 4.44 4.37 2cryA4 PRO 43 HB2 0.09 0.13 -0.04 -0.04 2.28 2.41 2cryA4 PRO 43 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 2cryA4 PRO 43 HG2 0.06 0.05 -0.05 -0.04 2.03 2.05 2cryA4 PRO 43 HG3 0.02 0.00 -0.02 -0.04 2.03 1.99 2cryA4 PRO 43 HD2 0.04 0.11 0.14 -0.04 3.68 3.92 2cryA4 PRO 43 HD3 0.03 0.08 0.12 -0.04 3.65 3.84 2cryA4 ASP 44 H 0.11 0.30 0.35 -0.55 8.40 8.61 2cryA4 ASP 44 HA 0.07 0.17 0.76 -0.75 4.63 4.87 2cryA4 ASP 44 HB2 0.08 0.03 0.22 -0.04 2.71 2.99 2cryA4 ASP 44 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 2cryA4 ARG 45 H 0.18 0.36 0.30 -0.55 8.46 8.74 2cryA4 ARG 45 HA 0.12 0.21 0.96 -0.75 4.34 4.88 2cryA4 ARG 45 HB2 0.06 0.01 -0.04 -0.04 1.90 1.89 2cryA4 ARG 45 HB3 0.24 -0.00 0.08 -0.04 1.80 2.07 2cryA4 ARG 45 HG2 0.08 -0.01 -0.25 -0.04 1.67 1.45 2cryA4 ARG 45 HG3 0.08 -0.03 0.06 -0.04 1.67 1.74 2cryA4 ARG 45 HD2 -0.27 -0.01 -0.07 -0.04 3.22 2.82 2cryA4 ARG 45 HD3 -0.21 -0.01 -0.07 -0.04 3.22 2.90 2cryA4 ILE 46 H 0.19 0.26 0.18 -0.55 8.25 8.33 2cryA4 ILE 46 HA 0.31 0.22 0.85 -0.75 4.18 4.81 2cryA4 ILE 46 HB 0.18 0.00 -0.05 -0.04 1.89 1.98 2cryA4 ILE 46 HG12 0.07 -0.02 0.02 -0.04 1.49 1.52 2cryA4 ILE 46 HG13 0.14 -0.03 -0.90 -0.04 1.21 0.37 2cryA4 ILE 46 HG23 0.14 0.01 -0.14 -0.04 0.93 0.90 2cryA4 ILE 46 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.78 2cryA4 ALA 47 H 0.20 0.71 0.33 -0.55 8.40 9.10 2cryA4 ALA 47 HA 0.23 0.16 0.69 -0.75 4.34 4.67 2cryA4 ALA 47 HB3 0.24 -0.02 -0.17 -0.04 1.41 1.42 2cryA4 TRP 48 H 0.36 0.65 0.09 -0.55 7.97 8.53 2cryA4 TRP 48 HA 0.15 0.26 1.04 -0.75 4.62 5.33 2cryA4 TRP 48 HB2 0.22 0.15 0.22 -0.04 3.23 3.77 2cryA4 TRP 48 HB3 0.43 -0.06 0.04 -0.04 3.23 3.60 2cryA4 TRP 48 HD1 0.11 0.07 -0.15 -0.04 7.22 7.20 2cryA4 TRP 48 HE1 0.07 -0.02 -0.10 -0.04 10.20 10.10 2cryA4 TRP 48 HE3 0.26 -0.03 -0.16 -0.04 7.59 7.62 2cryA4 TRP 48 HZ2 0.04 0.13 0.07 -0.04 7.44 7.64 2cryA4 TRP 48 HZ3 0.04 -0.02 -0.14 -0.04 7.13 6.98 2cryA4 TRP 48 HH2 0.01 -0.06 -0.09 -0.04 7.19 7.01 2cryA4 SER 49 H 0.04 0.52 0.24 -0.55 8.46 8.72 2cryA4 SER 49 HA -0.78 0.11 0.94 -0.75 4.49 4.01 2cryA4 SER 49 HB2 -0.29 0.16 -0.06 -0.04 3.95 3.72 2cryA4 SER 49 HB3 -0.14 -0.13 -0.09 -0.04 3.93 3.53 2cryA4 TRP 50 H -1.22 0.03 0.08 -0.55 7.97 6.32 2cryA4 TRP 50 HA 0.04 0.27 1.09 -0.75 4.62 5.26 2cryA4 TRP 50 HB2 -0.14 0.01 -0.04 -0.04 3.23 3.02 2cryA4 TRP 50 HB3 -0.04 -0.04 -0.08 -0.04 3.23 3.03 2cryA4 TRP 50 HD1 -0.05 0.03 0.08 -0.04 7.22 7.24 2cryA4 TRP 50 HE1 -0.03 -0.00 0.04 -0.04 10.20 10.17 2cryA4 TRP 50 HE3 0.35 -0.03 -0.41 -0.04 7.59 7.45 2cryA4 TRP 50 HZ2 -0.22 -0.02 -0.05 -0.04 7.44 7.11 2cryA4 TRP 50 HZ3 0.12 0.02 -0.07 -0.04 7.13 7.16 2cryA4 TRP 50 HH2 -0.24 -0.04 -0.06 -0.04 7.19 6.81 2cryA4 LYS 51 H -0.34 -0.13 0.16 -0.55 8.42 7.56 2cryA4 LYS 51 HA 0.02 0.31 0.97 -0.75 4.32 4.87 2cryA4 LYS 51 HB2 0.16 -0.22 0.23 -0.04 1.87 2.00 2cryA4 LYS 51 HB3 0.06 0.07 0.06 -0.04 1.79 1.93 2cryA4 LYS 51 HG2 0.20 0.01 -0.22 -0.04 1.46 1.41 2cryA4 LYS 51 HG3 0.19 -0.02 0.01 -0.04 1.46 1.59 2cryA4 LYS 51 HD2 0.06 0.00 0.00 -0.04 1.69 1.71 2cryA4 LYS 51 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 2cryA4 LYS 51 HE2 0.05 0.12 0.11 -0.04 2.99 3.22 2cryA4 LYS 51 HE3 0.06 -0.05 0.02 -0.04 2.99 2.98 2cryA4 GLU 52 H -0.14 -0.11 0.24 -0.55 8.60 8.04 2cryA4 GLU 52 HA -0.12 0.30 0.90 -0.75 4.29 4.62 2cryA4 GLU 52 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.01 2cryA4 GLU 52 HB3 -0.05 0.02 0.03 -0.04 1.99 1.95 2cryA4 GLU 52 HG2 -0.01 -0.03 -0.19 -0.04 2.34 2.06 2cryA4 GLU 52 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.26 2cryA4 ASN 53 H -0.48 -0.25 0.19 -0.55 8.53 7.45 2cryA4 ASN 53 HA -0.22 0.19 0.59 -0.75 4.76 4.56 2cryA4 ASN 53 HB2 -0.68 -0.09 0.12 -0.04 2.88 2.19 2cryA4 ASN 53 HB3 -0.19 0.04 0.05 -0.04 2.79 2.65 2cryA4 ASN 53 HD21 0.15 -0.19 0.10 -0.04 7.03 7.05 2cryA4 ASN 53 HD22 0.17 0.08 -0.00 -0.04 7.74 7.95 2cryA4 VAL 54 H -0.25 0.16 0.06 -0.55 8.24 7.67 2cryA4 VAL 54 HA -0.42 0.20 0.48 -0.75 4.13 3.64 2cryA4 VAL 54 HB -0.11 -0.02 0.01 -0.04 2.12 1.97 2cryA4 VAL 54 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.63 2cryA4 VAL 54 HG23 -0.19 0.04 -0.41 -0.04 0.95 0.35 2cryA4 LEU 55 H 0.03 0.73 0.12 -0.55 8.37 8.71 2cryA4 LEU 55 HA 0.12 0.14 0.91 -0.75 4.35 4.76 2cryA4 LEU 55 HB2 0.40 -0.01 -0.01 -0.04 1.64 1.98 2cryA4 LEU 55 HB3 0.36 0.02 0.12 -0.04 1.64 2.10 2cryA4 LEU 55 HG 0.16 -0.02 -0.34 -0.04 1.64 1.40 2cryA4 LEU 55 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.92 2cryA4 LEU 55 HD23 0.19 -0.01 -0.25 -0.04 0.89 0.78 2cryA4 GLU 56 H 0.10 0.19 0.14 -0.55 8.60 8.48 2cryA4 GLU 56 HA 0.18 0.18 0.78 -0.75 4.29 4.68 2cryA4 GLU 56 HB2 0.07 -0.05 0.20 -0.04 2.09 2.26 2cryA4 GLU 56 HB3 0.08 0.08 0.11 -0.04 1.99 2.23 2cryA4 GLU 56 HG2 0.07 -0.03 -0.03 -0.04 2.34 2.31 2cryA4 GLU 56 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 2cryA4 SER 57 H 0.09 0.12 0.12 -0.55 8.46 8.25 2cryA4 SER 57 HA 0.09 0.10 0.49 -0.75 4.49 4.41 2cryA4 SER 57 HB2 0.06 0.02 0.08 -0.04 3.95 4.06 2cryA4 SER 57 HB3 0.09 0.17 -0.18 -0.04 3.93 3.96 2cryA4 GLY 58 H 0.05 0.35 0.25 -0.55 8.43 8.54 2cryA4 GLY 58 HA2 0.03 0.07 0.36 -0.51 4.01 3.96 2cryA4 GLY 58 HA3 0.05 0.19 0.98 -0.51 4.01 4.72 2cryA4 THR 59 H 0.04 0.20 0.14 -0.55 8.28 8.11 2cryA4 THR 59 HA 0.06 0.41 1.13 -0.75 4.39 5.23 2cryA4 THR 59 HB 0.02 -0.03 0.16 -0.04 4.32 4.43 2cryA4 THR 59 HG23 0.01 0.00 -0.20 -0.04 1.22 0.99 2cryA4 SER 60 H 0.13 0.45 0.13 -0.55 8.46 8.61 2cryA4 SER 60 HA 0.08 0.17 0.98 -0.75 4.49 4.98 2cryA4 SER 60 HB2 0.13 -0.00 -0.04 -0.04 3.95 3.99 2cryA4 SER 60 HB3 0.21 -0.04 0.08 -0.04 3.93 4.13 2cryA4 GLY 61 H 0.07 0.21 0.11 -0.55 8.43 8.28 2cryA4 GLY 61 HA2 0.05 0.06 0.38 -0.51 4.01 3.98 2cryA4 GLY 61 HA3 0.11 0.01 0.43 -0.51 4.01 4.04 2cryA4 ARG 62 H 0.07 0.19 0.27 -0.55 8.46 8.44 2cryA4 ARG 62 HA -0.13 0.18 0.82 -0.75 4.34 4.46 2cryA4 ARG 62 HB2 -0.30 -0.06 0.10 -0.04 1.90 1.61 2cryA4 ARG 62 HB3 -0.33 0.17 0.20 -0.04 1.80 1.80 2cryA4 ARG 62 HG2 -0.09 0.08 -0.15 -0.04 1.67 1.47 2cryA4 ARG 62 HG3 -0.07 -0.09 -0.19 -0.04 1.67 1.28 2cryA4 ARG 62 HD2 -0.13 -0.06 -0.03 -0.04 3.22 2.96 2cryA4 ARG 62 HD3 -0.14 0.26 -0.14 -0.04 3.22 3.16 2cryA4 TYR 63 H 0.06 0.34 -0.17 -0.55 8.29 7.97 2cryA4 TYR 63 HA -0.12 0.24 0.91 -0.75 4.56 4.84 2cryA4 TYR 63 HB2 0.08 0.03 0.08 -0.04 3.06 3.20 2cryA4 TYR 63 HB3 -0.03 -0.01 -0.05 -0.04 2.98 2.85 2cryA4 TYR 63 HD2 -0.15 -0.00 -0.08 -0.04 7.15 6.88 2cryA4 TYR 63 HE2 -0.23 -0.01 -0.05 -0.04 6.85 6.52 2cryA4 THR 64 H -0.02 0.47 0.19 -0.55 8.28 8.37 2cryA4 THR 64 HA 0.03 0.35 1.10 -0.75 4.39 5.12 2cryA4 THR 64 HB -0.06 -0.11 0.15 -0.04 4.32 4.26 2cryA4 THR 64 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 2cryA4 VAL 65 H 0.02 0.39 0.19 -0.55 8.24 8.29 2cryA4 VAL 65 HA -0.16 0.18 0.83 -0.75 4.13 4.23 2cryA4 VAL 65 HB 0.09 -0.16 -0.11 -0.04 2.12 1.90 2cryA4 VAL 65 HG13 0.17 0.06 -0.22 -0.04 0.97 0.93 2cryA4 VAL 65 HG23 0.02 -0.03 -0.22 -0.04 0.95 0.68 2cryA4 GLU 66 H -0.03 0.46 0.18 -0.55 8.60 8.66 2cryA4 GLU 66 HA 0.04 0.06 0.76 -0.75 4.29 4.40 2cryA4 GLU 66 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2cryA4 GLU 66 HB3 0.01 0.01 -0.00 -0.04 1.99 1.96 2cryA4 GLU 66 HG2 0.01 0.05 0.06 -0.04 2.34 2.43 2cryA4 GLU 66 HG3 -0.02 -0.04 -0.62 -0.04 2.34 1.63 2cryA4 THR 67 H 0.07 0.17 0.17 -0.55 8.28 8.14 2cryA4 THR 67 HA 0.10 0.23 1.07 -0.75 4.39 5.04 2cryA4 THR 67 HB 0.08 0.03 0.02 -0.04 4.32 4.41 2cryA4 THR 67 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 2cryA4 ILE 68 H 0.06 0.54 0.40 -0.55 8.25 8.70 2cryA4 ILE 68 HA 0.03 0.21 0.95 -0.75 4.18 4.62 2cryA4 ILE 68 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 2cryA4 ILE 68 HG12 0.03 0.05 -0.29 -0.04 1.49 1.23 2cryA4 ILE 68 HG13 0.04 0.12 -0.09 -0.04 1.21 1.24 2cryA4 ILE 68 HG23 0.01 0.01 0.08 -0.04 0.93 1.00 2cryA4 ILE 68 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2cryA4 SER 69 H 0.01 0.17 0.18 -0.55 8.46 8.27 2cryA4 SER 69 HA 0.01 0.26 1.14 -0.75 4.49 5.14 2cryA4 SER 69 HB2 0.01 0.12 0.07 -0.04 3.95 4.10 2cryA4 SER 69 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 2cryA4 THR 70 H -0.02 0.57 0.03 -0.55 8.28 8.31 2cryA4 THR 70 HA -0.03 0.20 0.90 -0.75 4.39 4.70 2cryA4 THR 70 HB -0.11 -0.11 -0.02 -0.04 4.32 4.03 2cryA4 THR 70 HG23 -0.07 0.01 -0.25 -0.04 1.22 0.87 2cryA4 GLU 71 H -0.05 0.16 0.12 -0.55 8.60 8.28 2cryA4 GLU 71 HA -0.02 0.12 0.36 -0.75 4.29 4.00 2cryA4 GLU 71 HB2 -0.02 0.05 0.06 -0.04 2.09 2.14 2cryA4 GLU 71 HB3 -0.03 0.00 0.12 -0.04 1.99 2.05 2cryA4 GLU 71 HG2 -0.06 -0.20 0.05 -0.04 2.34 2.10 2cryA4 GLU 71 HG3 -0.04 0.07 -0.17 -0.04 2.34 2.15 2cryA4 GLU 72 H -0.08 -0.05 -0.40 -0.55 8.60 7.53 2cryA4 GLU 72 HA -0.04 0.15 0.52 -0.75 4.29 4.17 2cryA4 GLU 72 HB2 -0.08 0.04 0.02 -0.04 2.09 2.03 2cryA4 GLU 72 HB3 -0.09 -0.03 -0.01 -0.04 1.99 1.81 2cryA4 GLU 72 HG2 -0.18 -0.15 -0.11 -0.04 2.34 1.86 2cryA4 GLU 72 HG3 -0.15 0.12 -0.34 -0.04 2.34 1.93 2cryA4 GLY 73 H -0.05 0.17 -0.53 -0.55 8.43 7.47 2cryA4 GLY 73 HA2 -0.01 0.11 0.34 -0.51 4.01 3.94 2cryA4 GLY 73 HA3 -0.02 0.10 0.80 -0.51 4.01 4.37 2cryA4 VAL 74 H -0.02 0.84 0.41 -0.55 8.24 8.92 2cryA4 VAL 74 HA 0.00 0.02 0.94 -0.75 4.13 4.34 2cryA4 VAL 74 HB 0.05 -0.08 0.17 -0.04 2.12 2.21 2cryA4 VAL 74 HG13 0.03 0.09 0.01 -0.04 0.97 1.05 2cryA4 VAL 74 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 2cryA4 ILE 75 H 0.05 0.54 0.30 -0.55 8.25 8.58 2cryA4 ILE 75 HA 0.11 0.30 0.89 -0.75 4.18 4.73 2cryA4 ILE 75 HB 0.05 -0.06 0.02 -0.04 1.89 1.85 2cryA4 ILE 75 HG12 -0.02 0.17 0.03 -0.04 1.49 1.63 2cryA4 ILE 75 HG13 -0.06 -0.11 -0.58 -0.04 1.21 0.41 2cryA4 ILE 75 HG23 0.16 0.00 -0.28 -0.04 0.93 0.78 2cryA4 ILE 75 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.54 2cryA4 SER 76 H 0.20 0.30 0.19 -0.55 8.46 8.60 2cryA4 SER 76 HA 0.18 0.24 0.96 -0.75 4.49 5.11 2cryA4 SER 76 HB2 0.27 -0.01 0.04 -0.04 3.95 4.21 2cryA4 SER 76 HB3 0.67 -0.02 0.18 -0.04 3.93 4.72 2cryA4 THR 77 H 0.07 0.61 0.30 -0.55 8.28 8.71 2cryA4 THR 77 HA -0.01 0.27 0.67 -0.75 4.39 4.56 2cryA4 THR 77 HB -0.02 0.04 0.08 -0.04 4.32 4.39 2cryA4 THR 77 HG23 -0.05 -0.03 -0.22 -0.04 1.22 0.87 2cryA4 LEU 78 H -0.32 0.29 0.26 -0.55 8.37 8.05 2cryA4 LEU 78 HA -0.37 0.37 1.10 -0.75 4.35 4.70 2cryA4 LEU 78 HB2 -1.51 0.01 -0.05 -0.04 1.64 0.06 2cryA4 LEU 78 HB3 -1.14 -0.01 0.19 -0.04 1.64 0.64 2cryA4 LEU 78 HG -0.43 0.01 -0.34 -0.04 1.64 0.84 2cryA4 LEU 78 HD13 -0.20 -0.02 -0.21 -0.04 0.93 0.46 2cryA4 LEU 78 HD23 -0.78 -0.01 -0.09 -0.04 0.89 -0.02 2cryA4 THR 79 H -0.17 0.80 0.29 -0.55 8.28 8.65 2cryA4 THR 79 HA -0.15 0.11 0.64 -0.75 4.39 4.24 2cryA4 THR 79 HB -0.09 -0.01 0.02 -0.04 4.32 4.20 2cryA4 THR 79 HG23 -0.09 -0.00 -0.21 -0.04 1.22 0.88 2cryA4 ILE 80 H -0.16 0.21 -0.09 -0.55 8.25 7.66 2cryA4 ILE 80 HA -0.32 0.27 0.99 -0.75 4.18 4.37 2cryA4 ILE 80 HB -0.19 -0.19 0.23 -0.04 1.89 1.70 2cryA4 ILE 80 HG12 -0.18 -0.00 -0.04 -0.04 1.49 1.23 2cryA4 ILE 80 HG13 -0.21 -0.04 -0.31 -0.04 1.21 0.60 2cryA4 ILE 80 HG23 -0.56 0.02 0.02 -0.04 0.93 0.37 2cryA4 ILE 80 HD13 -0.22 0.05 0.03 -0.04 0.88 0.70 2cryA4 SER 81 H -0.22 0.22 -0.09 -0.55 8.46 7.82 2cryA4 SER 81 HA -0.11 0.01 0.43 -0.75 4.49 4.07 2cryA4 SER 81 HB2 -0.12 0.02 0.03 -0.04 3.95 3.84 2cryA4 SER 81 HB3 -0.08 0.01 0.01 -0.04 3.93 3.83 2cryA4 ASN 82 H -0.09 0.12 0.16 -0.55 8.53 8.18 2cryA4 ASN 82 HA -0.08 0.19 0.43 -0.75 4.76 4.55 2cryA4 ASN 82 HB2 -0.08 -0.04 -0.23 -0.04 2.88 2.49 2cryA4 ASN 82 HB3 -0.07 -0.01 0.20 -0.04 2.79 2.87 2cryA4 ASN 82 HD21 -0.06 -0.10 0.03 -0.04 7.03 6.86 2cryA4 ASN 82 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 2cryA4 ILE 83 H -0.10 0.21 -0.22 -0.55 8.25 7.58 2cryA4 ILE 83 HA -0.18 0.04 0.29 -0.75 4.18 3.57 2cryA4 ILE 83 HB -0.09 -0.02 0.11 -0.04 1.89 1.85 2cryA4 ILE 83 HG12 -0.18 0.02 -0.17 -0.04 1.49 1.12 2cryA4 ILE 83 HG13 -0.14 -0.03 0.08 -0.04 1.21 1.08 2cryA4 ILE 83 HG23 0.01 -0.08 -0.22 -0.04 0.93 0.60 2cryA4 ILE 83 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 2cryA4 VAL 84 H -0.20 0.12 0.19 -0.55 8.24 7.80 2cryA4 VAL 84 HA -0.14 0.23 0.94 -0.75 4.13 4.40 2cryA4 VAL 84 HB -0.11 -0.08 0.11 -0.04 2.12 2.00 2cryA4 VAL 84 HG13 -0.08 0.10 -0.11 -0.04 0.97 0.84 2cryA4 VAL 84 HG23 -0.13 -0.04 0.07 -0.04 0.95 0.81 2cryA4 ARG 85 H -0.20 0.23 0.13 -0.55 8.46 8.06 2cryA4 ARG 85 HA -0.90 0.11 0.29 -0.75 4.34 3.09 2cryA4 ARG 85 HB2 -0.10 -0.02 0.14 -0.04 1.90 1.88 2cryA4 ARG 85 HB3 -0.06 0.06 -0.03 -0.04 1.80 1.73 2cryA4 ARG 85 HG2 0.11 0.04 0.06 -0.04 1.67 1.84 2cryA4 ARG 85 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 2cryA4 ARG 85 HD2 -0.05 0.00 0.07 -0.04 3.22 3.20 2cryA4 ARG 85 HD3 -0.02 0.02 0.03 -0.04 3.22 3.22 2cryA4 ALA 86 H -0.19 0.04 -0.46 -0.55 8.40 7.25 2cryA4 ALA 86 HA -0.08 0.05 0.36 -0.75 4.34 3.93 2cryA4 ALA 86 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35 2cryA4 ASP 87 H -0.26 0.40 -0.11 -0.55 8.40 7.88 2cryA4 ASP 87 HA -0.05 -0.03 0.32 -0.75 4.63 4.11 2cryA4 ASP 87 HB2 -0.30 0.18 0.09 -0.04 2.71 2.64 2cryA4 ASP 87 HB3 0.14 0.04 -0.05 -0.04 2.70 2.79 2cryA4 PHE 88 H -0.40 0.35 -0.57 -0.55 8.34 7.17 2cryA4 PHE 88 HA 0.06 0.26 0.58 -0.75 4.62 4.76 2cryA4 PHE 88 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 2cryA4 PHE 88 HB3 0.03 -0.02 0.12 -0.04 3.06 3.14 2cryA4 PHE 88 HD2 0.04 0.00 -0.10 -0.04 7.28 7.17 2cryA4 PHE 88 HE2 0.02 -0.10 -0.18 -0.04 7.38 7.07 2cryA4 PHE 88 HZ 0.03 -0.09 -0.45 -0.04 7.32 6.77 2cryA4 GLN 89 H 0.06 0.20 0.07 -0.55 8.47 8.25 2cryA4 GLN 89 HA 0.06 0.02 0.43 -0.75 4.36 4.12 2cryA4 GLN 89 HB2 0.00 0.01 0.12 -0.04 2.15 2.23 2cryA4 GLN 89 HB3 0.02 -0.05 0.06 -0.04 2.02 2.02 2cryA4 GLN 89 HG2 0.06 0.05 0.05 -0.04 2.40 2.52 2cryA4 GLN 89 HG3 0.02 -0.08 0.01 -0.04 2.39 2.30 2cryA4 GLN 89 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.96 2cryA4 GLN 89 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.66 2cryA4 THR 90 H -0.05 0.47 -0.25 -0.55 8.28 7.90 2cryA4 THR 90 HA -0.04 -0.02 0.46 -0.75 4.39 4.04 2cryA4 THR 90 HB -0.34 0.09 -0.01 -0.04 4.32 4.02 2cryA4 THR 90 HG23 -0.21 -0.01 -0.19 -0.04 1.22 0.77 2cryA4 ILE 91 H -0.02 0.06 0.13 -0.55 8.25 7.86 2cryA4 ILE 91 HA -0.02 0.21 0.88 -0.75 4.18 4.49 2cryA4 ILE 91 HB 0.04 0.00 0.15 -0.04 1.89 2.04 2cryA4 ILE 91 HG12 0.03 -0.05 -0.00 -0.04 1.49 1.43 2cryA4 ILE 91 HG13 0.02 0.11 -0.13 -0.04 1.21 1.17 2cryA4 ILE 91 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 2cryA4 ILE 91 HD13 0.02 -0.02 0.07 -0.04 0.88 0.91 2cryA4 TYR 92 H 0.16 0.50 0.36 -0.55 8.29 8.76 2cryA4 TYR 92 HA 0.40 0.06 0.73 -0.75 4.56 5.00 2cryA4 TYR 92 HB2 0.28 0.03 0.12 -0.04 3.06 3.45 2cryA4 TYR 92 HB3 0.61 -0.05 -0.03 -0.04 2.98 3.47 2cryA4 TYR 92 HD2 0.21 -0.03 -0.05 -0.04 7.15 7.23 2cryA4 TYR 92 HE2 -0.49 0.01 -0.04 -0.04 6.85 6.29 2cryA4 ASN 93 H 0.40 0.20 0.08 -0.55 8.53 8.66 2cryA4 ASN 93 HA -0.05 0.27 0.84 -0.75 4.76 5.07 2cryA4 ASN 93 HB2 0.05 0.27 0.11 -0.04 2.88 3.26 2cryA4 ASN 93 HB3 -0.07 -0.09 -0.07 -0.04 2.79 2.52 2cryA4 ASN 93 HD21 0.07 0.13 -0.25 -0.04 7.03 6.94 2cryA4 ASN 93 HD22 0.04 -0.08 -0.12 -0.04 7.74 7.54 2cryA4 CYS 94 H -0.40 0.37 0.20 -0.55 8.50 8.13 2cryA4 CYS 94 HA -1.06 0.18 0.99 -0.75 4.58 3.94 2cryA4 CYS 94 HB2 -1.99 -0.02 0.02 -0.04 2.97 0.94 2cryA4 CYS 94 HB3 -0.54 -0.03 0.15 -0.04 2.97 2.51 2cryA4 THR 95 H -0.35 0.55 0.39 -0.55 8.28 8.32 2cryA4 THR 95 HA -0.44 0.35 1.17 -0.75 4.39 4.72 2cryA4 THR 95 HB -0.25 -0.03 0.11 -0.04 4.32 4.11 2cryA4 THR 95 HG23 -1.18 0.02 0.01 -0.04 1.22 0.03 2cryA4 ALA 96 H -0.66 0.39 0.35 -0.55 8.40 7.94 2cryA4 ALA 96 HA -0.08 0.23 1.08 -0.75 4.34 4.83 2cryA4 ALA 96 HB3 -0.12 -0.03 0.06 -0.04 1.41 1.28 2cryA4 TRP 97 H 0.17 0.39 0.27 -0.55 7.97 8.25 2cryA4 TRP 97 HA 0.01 0.21 0.83 -0.75 4.62 4.92 2cryA4 TRP 97 HB2 -0.00 -0.09 0.01 -0.04 3.23 3.10 2cryA4 TRP 97 HB3 -0.00 0.03 -0.01 -0.04 3.23 3.21 2cryA4 TRP 97 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.18 2cryA4 TRP 97 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 2cryA4 TRP 97 HE3 -0.01 -0.03 -0.56 -0.04 7.59 6.94 2cryA4 TRP 97 HZ2 -0.04 -0.01 -0.09 -0.04 7.44 7.26 2cryA4 TRP 97 HZ3 -0.04 -0.03 -0.23 -0.04 7.13 6.80 2cryA4 TRP 97 HH2 -0.05 -0.01 -0.12 -0.04 7.19 6.96 2cryA4 ASN 98 H 0.13 0.88 0.40 -0.55 8.53 9.38 2cryA4 ASN 98 HA 0.11 0.09 1.03 -0.75 4.76 5.24 2cryA4 ASN 98 HB2 0.09 -0.02 -0.06 -0.04 2.88 2.85 2cryA4 ASN 98 HB3 0.16 -0.14 0.03 -0.04 2.79 2.81 2cryA4 ASN 98 HD21 0.33 0.03 -0.10 -0.04 7.03 7.25 2cryA4 ASN 98 HD22 0.18 0.09 -0.16 -0.04 7.74 7.81 2cryA4 SER 99 H 0.02 0.19 0.15 -0.55 8.46 8.27 2cryA4 SER 99 HA -0.02 0.07 0.32 -0.75 4.49 4.11 2cryA4 SER 99 HB2 -0.08 -0.02 0.13 -0.04 3.95 3.95 2cryA4 SER 99 HB3 -0.29 0.04 -0.01 -0.04 3.93 3.63 2cryA4 PHE 100 H 0.11 -0.10 -0.68 -0.55 8.34 7.12 2cryA4 PHE 100 HA 0.01 0.13 0.56 -0.75 4.62 4.57 2cryA4 PHE 100 HB2 0.01 -0.03 -0.20 -0.04 3.15 2.89 2cryA4 PHE 100 HB3 0.00 -0.00 -0.29 -0.04 3.06 2.72 2cryA4 PHE 100 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 2cryA4 PHE 100 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2cryA4 PHE 100 HZ 0.00 -0.03 -0.12 -0.04 7.32 7.14 2cryA4 GLY 101 H 0.17 -0.02 -0.01 -0.55 8.43 8.02 2cryA4 GLY 101 HA2 0.08 0.14 0.42 -0.51 4.01 4.14 2cryA4 GLY 101 HA3 0.06 0.02 0.43 -0.51 4.01 4.01 2cryA4 SER 102 H -0.03 0.28 0.24 -0.55 8.46 8.40 2cryA4 SER 102 HA -0.22 0.04 0.61 -0.75 4.49 4.17 2cryA4 SER 102 HB2 -0.68 0.08 0.23 -0.04 3.95 3.54 2cryA4 SER 102 HB3 -0.27 0.04 -0.01 -0.04 3.93 3.66 2cryA4 ASP 103 H -0.42 0.26 0.25 -0.55 8.40 7.94 2cryA4 ASP 103 HA -0.16 0.07 0.53 -0.75 4.63 4.32 2cryA4 ASP 103 HB2 -0.14 0.05 -0.21 -0.04 2.71 2.38 2cryA4 ASP 103 HB3 -0.12 -0.06 -0.00 -0.04 2.70 2.47 2cryA4 THR 104 H -0.14 0.26 0.22 -0.55 8.28 8.07 2cryA4 THR 104 HA -0.23 0.39 0.89 -0.75 4.39 4.68 2cryA4 THR 104 HB -0.12 -0.02 -0.03 -0.04 4.32 4.12 2cryA4 THR 104 HG23 -0.14 0.01 -0.24 -0.04 1.22 0.81 2cryA4 GLU 105 H -0.17 0.29 0.18 -0.55 8.60 8.35 2cryA4 GLU 105 HA -0.06 0.17 0.96 -0.75 4.29 4.61 2cryA4 GLU 105 HB2 -0.06 0.14 -0.13 -0.04 2.09 2.00 2cryA4 GLU 105 HB3 -0.08 -0.12 0.01 -0.04 1.99 1.75 2cryA4 GLU 105 HG2 -0.01 -0.09 -0.20 -0.04 2.34 2.00 2cryA4 GLU 105 HG3 -0.01 0.08 -0.30 -0.04 2.34 2.07 2cryA4 ILE 106 H -0.02 0.16 0.17 -0.55 8.25 8.01 2cryA4 ILE 106 HA 0.03 0.25 0.79 -0.75 4.18 4.49 2cryA4 ILE 106 HB 0.01 -0.02 0.11 -0.04 1.89 1.96 2cryA4 ILE 106 HG12 0.01 0.06 -0.03 -0.04 1.49 1.49 2cryA4 ILE 106 HG13 -0.01 -0.08 -0.02 -0.04 1.21 1.06 2cryA4 ILE 106 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 2cryA4 ILE 106 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2cryA4 ILE 107 H 0.12 0.67 0.34 -0.55 8.25 8.83 2cryA4 ILE 107 HA 0.09 0.13 0.86 -0.75 4.18 4.50 2cryA4 ILE 107 HB 0.29 -0.02 0.02 -0.04 1.89 2.13 2cryA4 ILE 107 HG12 0.14 -0.12 -0.14 -0.04 1.49 1.33 2cryA4 ILE 107 HG13 0.08 0.24 -0.30 -0.04 1.21 1.18 2cryA4 ILE 107 HG23 0.16 -0.01 -0.17 -0.04 0.93 0.87 2cryA4 ILE 107 HD13 0.05 -0.02 -0.31 -0.04 0.88 0.57 2cryA4 ARG 108 H 0.09 0.19 0.08 -0.55 8.46 8.27 2cryA4 ARG 108 HA 0.12 0.26 1.01 -0.75 4.34 4.98 2cryA4 ARG 108 HB2 0.05 -0.04 0.12 -0.04 1.90 2.00 2cryA4 ARG 108 HB3 0.06 0.05 -0.01 -0.04 1.80 1.85 2cryA4 ARG 108 HG2 0.06 -0.03 -0.23 -0.04 1.67 1.44 2cryA4 ARG 108 HG3 0.04 -0.05 -0.07 -0.04 1.67 1.54 2cryA4 ARG 108 HD2 0.06 0.23 -0.05 -0.04 3.22 3.41 2cryA4 ARG 108 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.10 2cryA4 LEU 109 H 0.24 0.29 0.08 -0.55 8.37 8.43 2cryA4 LEU 109 HA 0.09 0.00 0.45 -0.75 4.35 4.14 2cryA4 LEU 109 HB2 0.31 -0.06 0.06 -0.04 1.64 1.90 2cryA4 LEU 109 HB3 0.39 0.13 0.13 -0.04 1.64 2.25 2cryA4 LEU 109 HG 0.13 0.05 -0.22 -0.04 1.64 1.57 2cryA4 LEU 109 HD13 0.03 -0.00 0.01 -0.04 0.93 0.94 2cryA4 LEU 109 HD23 0.26 -0.02 -0.11 -0.04 0.89 0.97 2cryA4 LYS 110 H -0.01 0.24 0.34 -0.55 8.42 8.43 2cryA4 LYS 110 HA -0.08 0.03 0.55 -0.75 4.32 4.06 2cryA4 LYS 110 HB2 -0.05 0.01 0.09 -0.04 1.87 1.88 2cryA4 LYS 110 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2cryA4 LYS 110 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2cryA4 LYS 110 HG3 0.00 0.14 0.09 -0.04 1.46 1.66 2cryA4 LYS 110 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2cryA4 LYS 110 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2cryA4 LYS 110 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2cryA4 LYS 110 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2cryA4 GLU 111 H -0.25 0.08 0.12 -0.55 8.60 7.99 2cryA4 GLU 111 HA -0.80 0.17 0.29 -0.75 4.29 3.19 2cryA4 GLU 111 HB2 -0.13 0.27 0.05 -0.04 2.09 2.24 2cryA4 GLU 111 HB3 -0.13 -0.24 0.17 -0.04 1.99 1.74 2cryA4 GLU 111 HG2 -0.15 -0.02 0.07 -0.04 2.34 2.20 2cryA4 GLU 111 HG3 -0.25 0.04 0.08 -0.04 2.34 2.18 2cryA4 GLN 112 H -0.10 0.10 0.13 -0.55 8.47 8.05 2cryA4 GLN 112 HA 0.01 0.12 0.47 -0.75 4.36 4.20 2cryA4 GLN 112 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 2cryA4 GLN 112 HB3 0.09 0.17 0.15 -0.04 2.02 2.39 2cryA4 GLN 112 HG2 0.01 -0.04 0.12 -0.04 2.40 2.45 2cryA4 GLN 112 HG3 -0.01 -0.06 -0.10 -0.04 2.39 2.18 2cryA4 GLN 112 HE21 0.06 -0.04 0.04 -0.04 6.97 6.99 2cryA4 GLN 112 HE22 0.07 -0.00 0.01 -0.04 7.69 7.73 2cryA4 GLY 113 H -0.06 -0.03 -0.53 -0.55 8.43 7.26 2cryA4 GLY 113 HA2 -0.04 0.14 0.29 -0.51 4.01 3.89 2cryA4 GLY 113 HA3 -0.03 0.00 0.30 -0.51 4.01 3.77 2cryA4 SER 114 H -0.02 0.05 0.04 -0.55 8.46 7.98 2cryA4 SER 114 HA -0.01 0.03 0.33 -0.75 4.49 4.09 2cryA4 SER 114 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 2cryA4 SER 114 HB3 0.00 -0.05 0.06 -0.04 3.93 3.91 2cryA4 GLU 115 H -0.00 0.16 0.16 -0.55 8.60 8.37 2cryA4 GLU 115 HA 0.00 0.05 0.81 -0.75 4.29 4.40 2cryA4 GLU 115 HB2 -0.01 0.19 -0.11 -0.04 2.09 2.11 2cryA4 GLU 115 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 2cryA4 GLU 115 HG2 0.01 0.06 -0.07 -0.04 2.34 2.29 2cryA4 GLU 115 HG3 0.00 -0.04 0.06 -0.04 2.34 2.31 2cryA4 MET 116 H 0.02 0.10 0.08 -0.55 8.47 8.11 2cryA4 MET 116 HA 0.01 -0.07 0.33 -0.75 4.52 4.04 2cryA4 MET 116 HB2 0.01 0.05 0.00 -0.04 2.15 2.18 2cryA4 MET 116 HB3 0.02 -0.03 0.10 -0.04 2.03 2.08 2cryA4 MET 116 HG2 0.02 -0.04 0.01 -0.04 2.63 2.57 2cryA4 MET 116 HG3 0.01 0.08 -0.23 -0.04 2.56 2.38 2cryA4 MET 116 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2cryA4 SER 117 H 0.01 0.00 0.16 -0.55 8.46 8.08 2cryA4 SER 117 HA 0.00 0.06 0.49 -0.75 4.49 4.29 2cryA4 SER 117 HB2 0.00 -0.03 0.16 -0.04 3.95 4.05 2cryA4 SER 117 HB3 0.00 -0.03 0.18 -0.04 3.93 4.05 2cryA4 GLY 118 H 0.00 0.18 0.28 -0.55 8.43 8.34 2cryA4 GLY 118 HA2 0.00 -0.06 0.29 -0.51 4.01 3.73 2cryA4 GLY 118 HA3 0.00 0.18 0.74 -0.51 4.01 4.43 2cryA4 PRO 119 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2cryA4 PRO 119 HB2 0.00 0.12 -0.08 -0.04 2.28 2.27 2cryA4 PRO 119 HB3 0.00 -0.00 0.09 -0.04 2.02 2.06 2cryA4 PRO 119 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 2cryA4 PRO 119 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2cryA4 PRO 119 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2cryA4 PRO 119 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 2cryA4 SER 120 H 0.00 0.07 0.15 -0.55 8.46 8.13 2cryA4 SER 120 HA 0.00 0.04 0.48 -0.75 4.49 4.25 2cryA4 SER 120 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 2cryA4 SER 120 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.02 2cryA4 SER 121 H 0.01 0.09 0.17 -0.55 8.46 8.18 2cryA4 SER 121 HA 0.01 0.05 0.31 -0.75 4.49 4.10 2cryA4 SER 121 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 2cryA4 SER 121 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 2cryA4 GLY 122 H 0.01 0.07 0.05 -0.55 8.43 8.01 2cryA4 GLY 122 HA2 0.01 0.04 0.13 -0.51 4.01 3.69 2cryA4 GLY 122 HA3 0.01 0.24 0.52 -0.51 4.01 4.26