============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 20 1.000 4.752 2.963 3.680 -99.200 -91.000 PHE 33 1.000 -1.742 -11.577 1.715 -99.200 -91.000 TRP 42 1.040 11.606 -5.530 -1.077 -99.200 -91.000 TRP6 42 1.020 12.144 -4.743 -3.234 -99.200 -91.000 TYR 47 0.840 -3.337 -7.588 -5.897 -99.200 -91.000 PHE 50 1.000 3.374 -2.845 4.858 -99.200 -91.000 HIS 59 0.900 2.887 -9.670 -5.559 -99.200 -91.000 HIS 65 0.900 0.845 -6.354 -16.171 -99.200 -91.000 PHE 68 1.000 5.081 0.644 -9.425 -99.200 -91.000 TRP 78 1.040 6.160 4.513 -1.475 -99.200 -91.000 TRP6 78 1.020 4.448 2.939 -1.080 -99.200 -91.000 TRP 80 1.040 0.297 14.066 -0.924 -99.200 -91.000 TRP6 80 1.020 0.367 13.863 1.425 -99.200 -91.000 PHE 81 1.000 -5.360 7.063 -5.753 -99.200 -91.000 PHE 97 1.000 -12.106 -8.518 -2.133 -99.200 -91.000 PHE 98 1.000 -6.851 -12.493 -2.873 -99.200 -91.000 HIS 99 0.900 -12.178 -18.842 2.808 -99.200 -91.000 HIS 101 0.900 -14.753 -13.976 -6.032 -99.200 -91.000 TYR 112 0.840 -0.252 -12.387 -5.681 -99.200 -91.000 TYR 120 0.840 -7.235 -5.682 -1.689 -99.200 -91.000 HIS 135 0.900 -7.803 16.040 5.314 -99.200 -91.000 TRP 140 1.040 -6.771 10.588 8.078 -99.200 -91.000 TRP6 140 1.020 -4.824 9.704 7.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA5 GLY 1 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.66 2crwA5 GLY 1 HA3 -0.02 -0.02 0.14 -0.51 4.01 3.60 2crwA5 SER 2 H -0.02 0.21 -0.02 -0.55 8.46 8.07 2crwA5 SER 2 HA -0.02 0.06 0.54 -0.75 4.49 4.31 2crwA5 SER 2 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 2crwA5 SER 2 HB3 -0.02 -0.04 -0.03 -0.04 3.93 3.80 2crwA5 SER 3 H -0.03 0.19 0.01 -0.55 8.46 8.08 2crwA5 SER 3 HA -0.03 0.17 0.82 -0.75 4.49 4.70 2crwA5 SER 3 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 2crwA5 SER 3 HB3 -0.04 0.03 0.02 -0.04 3.93 3.90 2crwA5 GLY 4 H -0.02 0.25 0.04 -0.55 8.43 8.16 2crwA5 GLY 4 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 2crwA5 GLY 4 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2crwA5 SER 5 H -0.01 0.05 0.21 -0.55 8.46 8.16 2crwA5 SER 5 HA -0.01 0.07 0.45 -0.75 4.49 4.23 2crwA5 SER 5 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 2crwA5 SER 5 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2crwA5 SER 6 H -0.00 0.23 0.23 -0.55 8.46 8.38 2crwA5 SER 6 HA 0.00 0.05 0.42 -0.75 4.49 4.21 2crwA5 SER 6 HB2 0.00 -0.08 0.03 -0.04 3.95 3.87 2crwA5 SER 6 HB3 -0.00 0.24 -0.06 -0.04 3.93 4.06 2crwA5 GLY 7 H 0.01 0.21 0.04 -0.55 8.43 8.15 2crwA5 GLY 7 HA2 0.03 0.20 0.94 -0.51 4.01 4.68 2crwA5 GLY 7 HA3 0.03 0.05 0.38 -0.51 4.01 3.95 2crwA5 MET 8 H 0.04 0.23 -0.23 -0.55 8.47 7.96 2crwA5 MET 8 HA 0.03 0.04 0.34 -0.75 4.52 4.17 2crwA5 MET 8 HB2 0.00 0.00 0.02 -0.04 2.15 2.13 2crwA5 MET 8 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 2crwA5 MET 8 HG2 0.07 -0.06 0.03 -0.04 2.63 2.63 2crwA5 MET 8 HG3 0.14 0.26 -0.10 -0.04 2.56 2.82 2crwA5 MET 8 HE3 0.16 -0.01 0.01 -0.04 2.10 2.21 2crwA5 GLY 9 H 0.11 -0.08 -0.53 -0.55 8.43 7.38 2crwA5 GLY 9 HA2 0.11 -0.04 0.28 -0.51 4.01 3.85 2crwA5 GLY 9 HA3 0.16 0.27 0.87 -0.51 4.01 4.80 2crwA5 ASP 10 H 0.11 0.13 0.14 -0.55 8.40 8.23 2crwA5 ASP 10 HA 0.07 0.15 0.94 -0.75 4.63 5.04 2crwA5 ASP 10 HB2 -0.01 0.00 0.01 -0.04 2.71 2.66 2crwA5 ASP 10 HB3 -0.05 0.11 0.11 -0.04 2.70 2.83 2crwA5 PRO 11 HA -0.44 0.04 0.43 -0.51 4.44 3.96 2crwA5 PRO 11 HB2 -0.70 -0.00 -0.17 -0.04 2.28 1.37 2crwA5 PRO 11 HB3 -2.40 0.07 -0.01 -0.04 2.02 -0.37 2crwA5 PRO 11 HG2 -0.42 0.24 -0.14 -0.04 2.03 1.68 2crwA5 PRO 11 HG3 -0.94 -0.04 -0.28 -0.04 2.03 0.73 2crwA5 PRO 11 HD2 -0.34 0.15 0.31 -0.04 3.68 3.76 2crwA5 PRO 11 HD3 -1.45 0.11 0.24 -0.04 3.65 2.52 2crwA5 SER 12 H -0.13 0.08 0.19 -0.55 8.46 8.05 2crwA5 SER 12 HA -0.06 0.29 0.66 -0.75 4.49 4.63 2crwA5 SER 12 HB2 -0.01 0.14 0.14 -0.04 3.95 4.17 2crwA5 SER 12 HB3 -0.03 -0.19 0.08 -0.04 3.93 3.75 2crwA5 LYS 13 H -0.03 0.22 0.19 -0.55 8.42 8.24 2crwA5 LYS 13 HA -0.04 0.15 0.39 -0.75 4.32 4.07 2crwA5 LYS 13 HB2 -0.02 0.09 0.18 -0.04 1.87 2.08 2crwA5 LYS 13 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 2crwA5 LYS 13 HG2 -0.03 -0.03 -0.22 -0.04 1.46 1.15 2crwA5 LYS 13 HG3 -0.02 0.09 0.05 -0.04 1.46 1.54 2crwA5 LYS 13 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 2crwA5 LYS 13 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2crwA5 LYS 13 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2crwA5 LYS 13 HE3 -0.03 0.12 0.02 -0.04 2.99 3.06 2crwA5 GLN 14 H -0.03 0.06 -0.25 -0.55 8.47 7.71 2crwA5 GLN 14 HA -0.03 0.12 0.41 -0.75 4.36 4.11 2crwA5 GLN 14 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.08 2crwA5 GLN 14 HB3 -0.01 0.07 0.01 -0.04 2.02 2.04 2crwA5 GLN 14 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.37 2crwA5 GLN 14 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.31 2crwA5 GLN 14 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2crwA5 GLN 14 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 2crwA5 ASP 15 H -0.07 0.06 -0.30 -0.55 8.40 7.55 2crwA5 ASP 15 HA -0.03 0.10 0.43 -0.75 4.63 4.38 2crwA5 ASP 15 HB2 -0.31 0.07 0.05 -0.04 2.71 2.48 2crwA5 ASP 15 HB3 -0.24 0.08 -0.01 -0.04 2.70 2.49 2crwA5 ILE 16 H -0.15 0.67 -0.17 -0.55 8.25 8.05 2crwA5 ILE 16 HA -0.29 0.03 0.30 -0.75 4.18 3.47 2crwA5 ILE 16 HB -0.10 0.11 0.04 -0.04 1.89 1.90 2crwA5 ILE 16 HG12 -0.11 -0.07 -0.18 -0.04 1.49 1.08 2crwA5 ILE 16 HG13 -0.21 0.02 -0.25 -0.04 1.21 0.73 2crwA5 ILE 16 HG23 -0.33 -0.01 -0.07 -0.04 0.93 0.48 2crwA5 ILE 16 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.56 2crwA5 LEU 17 H -0.06 0.41 -0.39 -0.55 8.37 7.79 2crwA5 LEU 17 HA 0.09 0.04 0.41 -0.75 4.35 4.14 2crwA5 LEU 17 HB2 -0.02 0.15 0.13 -0.04 1.64 1.85 2crwA5 LEU 17 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 2crwA5 LEU 17 HG -0.02 0.27 0.08 -0.04 1.64 1.93 2crwA5 LEU 17 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 2crwA5 LEU 17 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2crwA5 THR 18 H -0.05 0.34 -0.39 -0.55 8.28 7.64 2crwA5 THR 18 HA -0.03 0.04 0.45 -0.75 4.39 4.10 2crwA5 THR 18 HB -0.02 0.20 0.15 -0.04 4.32 4.61 2crwA5 THR 18 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.99 2crwA5 ILE 19 H -0.09 0.37 -0.24 -0.55 8.25 7.74 2crwA5 ILE 19 HA 0.10 0.08 0.46 -0.75 4.18 4.07 2crwA5 ILE 19 HB -0.31 0.10 0.06 -0.04 1.89 1.70 2crwA5 ILE 19 HG12 0.16 -0.03 -0.09 -0.04 1.49 1.49 2crwA5 ILE 19 HG13 0.31 -0.02 -0.05 -0.04 1.21 1.41 2crwA5 ILE 19 HG23 -0.22 -0.04 -0.19 -0.04 0.93 0.44 2crwA5 ILE 19 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 2crwA5 PHE 20 H -0.05 0.28 -0.38 -0.55 8.34 7.64 2crwA5 PHE 20 HA 0.04 0.12 0.63 -0.75 4.62 4.66 2crwA5 PHE 20 HB2 -0.11 0.09 0.13 -0.04 3.15 3.23 2crwA5 PHE 20 HB3 -0.03 -0.07 -0.03 -0.04 3.06 2.90 2crwA5 PHE 20 HD2 -0.11 -0.02 -0.07 -0.04 7.28 7.04 2crwA5 PHE 20 HE2 -0.85 0.01 -0.07 -0.04 7.38 6.43 2crwA5 PHE 20 HZ -2.75 0.01 -0.11 -0.04 7.32 4.42 2crwA5 LYS 21 H 0.09 0.57 -0.10 -0.55 8.42 8.42 2crwA5 LYS 21 HA 0.04 -0.01 0.35 -0.75 4.32 3.95 2crwA5 LYS 21 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 2crwA5 LYS 21 HB3 0.02 0.27 0.21 -0.04 1.79 2.24 2crwA5 LYS 21 HG2 0.00 0.30 0.07 -0.04 1.46 1.79 2crwA5 LYS 21 HG3 0.01 -0.03 -0.45 -0.04 1.46 0.96 2crwA5 LYS 21 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.55 2crwA5 LYS 21 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 2crwA5 LYS 21 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.82 2crwA5 LYS 21 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 2crwA5 ARG 22 H 0.08 0.24 -0.56 -0.55 8.46 7.66 2crwA5 ARG 22 HA 0.06 0.08 0.47 -0.75 4.34 4.19 2crwA5 ARG 22 HB2 0.08 0.01 0.03 -0.04 1.90 1.98 2crwA5 ARG 22 HB3 0.14 0.11 -0.03 -0.04 1.80 1.98 2crwA5 ARG 22 HG2 0.19 0.00 -0.04 -0.04 1.67 1.78 2crwA5 ARG 22 HG3 0.11 -0.00 0.02 -0.04 1.67 1.76 2crwA5 ARG 22 HD2 0.06 -0.01 0.03 -0.04 3.22 3.26 2crwA5 ARG 22 HD3 0.09 -0.01 -0.00 -0.04 3.22 3.26 2crwA5 LEU 23 H 0.15 0.18 -0.46 -0.55 8.37 7.69 2crwA5 LEU 23 HA 0.16 0.09 0.54 -0.75 4.35 4.40 2crwA5 LEU 23 HB2 0.40 0.05 0.24 -0.04 1.64 2.29 2crwA5 LEU 23 HB3 0.51 -0.03 -0.04 -0.04 1.64 2.04 2crwA5 LEU 23 HG 0.41 -0.02 -0.11 -0.04 1.64 1.88 2crwA5 LEU 23 HD13 0.23 0.08 -0.06 -0.04 0.93 1.14 2crwA5 LEU 23 HD23 0.13 -0.05 -0.10 -0.04 0.89 0.83 2crwA5 ARG 24 H 0.07 0.56 0.07 -0.55 8.46 8.61 2crwA5 ARG 24 HA -0.29 -0.03 0.15 -0.75 4.34 3.42 2crwA5 ARG 24 HB2 -0.04 0.06 0.02 -0.04 1.90 1.90 2crwA5 ARG 24 HB3 -0.11 -0.02 -0.07 -0.04 1.80 1.56 2crwA5 ARG 24 HG2 -0.24 -0.04 -0.04 -0.04 1.67 1.31 2crwA5 ARG 24 HG3 -0.23 0.01 -0.02 -0.04 1.67 1.39 2crwA5 ARG 24 HD2 -0.13 -0.04 -0.09 -0.04 3.22 2.91 2crwA5 ARG 24 HD3 -0.01 0.04 -0.19 -0.04 3.22 3.02 2crwA5 SER 25 H 0.01 0.22 -0.62 -0.55 8.46 7.52 2crwA5 SER 25 HA -0.01 -0.05 0.28 -0.75 4.49 3.95 2crwA5 SER 25 HB2 0.02 0.20 0.11 -0.04 3.95 4.24 2crwA5 SER 25 HB3 0.03 0.09 0.01 -0.04 3.93 4.02 2crwA5 VAL 26 H 0.03 0.38 -0.23 -0.55 8.24 7.87 2crwA5 VAL 26 HA 0.03 0.06 0.46 -0.75 4.13 3.92 2crwA5 VAL 26 HB 0.05 -0.19 0.16 -0.04 2.12 2.10 2crwA5 VAL 26 HG13 0.06 -0.08 0.11 -0.04 0.97 1.03 2crwA5 VAL 26 HG23 0.07 0.09 0.19 -0.04 0.95 1.26 2crwA5 PRO 27 HA -0.01 0.16 0.47 -0.51 4.44 4.55 2crwA5 PRO 27 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2crwA5 PRO 27 HB3 0.00 0.06 0.16 -0.04 2.02 2.21 2crwA5 PRO 27 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 2crwA5 PRO 27 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2crwA5 PRO 27 HD2 0.03 0.04 0.28 -0.04 3.68 3.99 2crwA5 PRO 27 HD3 0.02 0.24 0.27 -0.04 3.65 4.13 2crwA5 THR 28 H 0.04 0.06 -0.39 -0.55 8.28 7.44 2crwA5 THR 28 HA 0.05 0.27 0.78 -0.75 4.39 4.73 2crwA5 THR 28 HB 0.13 -0.02 0.13 -0.04 4.32 4.52 2crwA5 THR 28 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 2crwA5 ASN 29 H 0.01 0.25 -0.21 -0.55 8.53 8.03 2crwA5 ASN 29 HA 0.13 0.08 0.86 -0.75 4.76 5.08 2crwA5 ASN 29 HB2 -0.05 0.43 -0.01 -0.04 2.88 3.21 2crwA5 ASN 29 HB3 -0.03 -0.06 -0.11 -0.04 2.79 2.55 2crwA5 ASN 29 HD21 0.14 0.28 0.20 -0.04 7.03 7.60 2crwA5 ASN 29 HD22 0.15 0.01 0.11 -0.04 7.74 7.97 2crwA5 LYS 30 H -0.11 0.45 0.03 -0.55 8.42 8.24 2crwA5 LYS 30 HA -0.33 0.02 0.46 -0.75 4.32 3.72 2crwA5 LYS 30 HB2 -0.10 -0.20 0.19 -0.04 1.87 1.72 2crwA5 LYS 30 HB3 -0.13 0.38 0.18 -0.04 1.79 2.18 2crwA5 LYS 30 HG2 -0.05 0.10 0.17 -0.04 1.46 1.63 2crwA5 LYS 30 HG3 -0.05 -0.06 -0.16 -0.04 1.46 1.15 2crwA5 LYS 30 HD2 -0.03 -0.09 0.01 -0.04 1.69 1.54 2crwA5 LYS 30 HD3 -0.04 -0.14 0.00 -0.04 1.68 1.46 2crwA5 LYS 30 HE2 -0.05 -0.12 -0.07 -0.04 2.99 2.71 2crwA5 LYS 30 HE3 -0.04 0.31 -0.47 -0.04 2.99 2.74 2crwA5 VAL 31 H -0.05 0.08 -1.22 -0.55 8.24 6.50 2crwA5 VAL 31 HA -0.01 0.29 0.53 -0.75 4.13 4.19 2crwA5 VAL 31 HB 0.01 -0.01 -0.26 -0.04 2.12 1.82 2crwA5 VAL 31 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.63 2crwA5 VAL 31 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 2crwA5 CYS 32 H 0.05 0.70 -0.14 -0.55 8.50 8.57 2crwA5 CYS 32 HA 0.18 0.20 0.13 -0.75 4.58 4.34 2crwA5 CYS 32 HB2 0.10 0.11 -0.01 -0.04 2.97 3.13 2crwA5 CYS 32 HB3 0.05 -0.45 0.28 -0.04 2.97 2.82 2crwA5 PHE 33 H 0.31 0.38 0.39 -0.55 8.34 8.87 2crwA5 PHE 33 HA 0.05 0.14 0.36 -0.75 4.62 4.42 2crwA5 PHE 33 HB2 0.10 -0.00 0.29 -0.04 3.15 3.49 2crwA5 PHE 33 HB3 0.08 -0.04 0.24 -0.04 3.06 3.31 2crwA5 PHE 33 HD2 0.06 -0.07 -0.10 -0.04 7.28 7.12 2crwA5 PHE 33 HE2 0.02 -0.05 0.00 -0.04 7.38 7.31 2crwA5 PHE 33 HZ -0.21 0.01 -0.05 -0.04 7.32 7.03 2crwA5 ASP 34 H 0.18 -0.11 -0.64 -0.55 8.40 7.29 2crwA5 ASP 34 HA -0.12 0.17 0.49 -0.75 4.63 4.41 2crwA5 ASP 34 HB2 0.17 -0.04 0.09 -0.04 2.71 2.88 2crwA5 ASP 34 HB3 0.05 -0.24 0.16 -0.04 2.70 2.63 2crwA5 CYS 35 H 0.01 -0.19 0.09 -0.55 8.50 7.86 2crwA5 CYS 35 HA -0.06 0.25 0.79 -0.75 4.58 4.81 2crwA5 CYS 35 HB2 -0.02 0.08 0.02 -0.04 2.97 3.01 2crwA5 CYS 35 HB3 -0.02 -0.01 0.07 -0.04 2.97 2.97 2crwA5 GLY 36 H 0.01 -0.22 0.18 -0.55 8.43 7.85 2crwA5 GLY 36 HA2 0.00 0.16 -0.09 -0.51 4.01 3.57 2crwA5 GLY 36 HA3 -0.02 0.25 0.80 -0.51 4.01 4.53 2crwA5 ALA 37 H 0.02 -0.17 0.11 -0.55 8.40 7.81 2crwA5 ALA 37 HA 0.01 0.09 0.39 -0.75 4.34 4.07 2crwA5 ALA 37 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2crwA5 LYS 38 H 0.00 0.06 0.22 -0.55 8.42 8.15 2crwA5 LYS 38 HA -0.02 0.35 0.64 -0.75 4.32 4.54 2crwA5 LYS 38 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.89 2crwA5 LYS 38 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 2crwA5 LYS 38 HG2 -0.02 0.08 0.05 -0.04 1.46 1.53 2crwA5 LYS 38 HG3 -0.01 0.03 0.11 -0.04 1.46 1.55 2crwA5 LYS 38 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2crwA5 LYS 38 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 2crwA5 LYS 38 HE2 -0.02 0.05 0.02 -0.04 2.99 3.01 2crwA5 LYS 38 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 2crwA5 ASN 39 H -0.05 0.58 0.31 -0.55 8.53 8.81 2crwA5 ASN 39 HA -0.07 0.05 0.32 -0.75 4.76 4.31 2crwA5 ASN 39 HB2 -0.03 -0.00 -0.05 -0.04 2.88 2.75 2crwA5 ASN 39 HB3 -0.01 0.18 0.13 -0.04 2.79 3.05 2crwA5 ASN 39 HD21 -0.07 0.09 0.01 -0.04 7.03 7.02 2crwA5 ASN 39 HD22 -0.06 -0.06 -0.01 -0.04 7.74 7.58 2crwA5 PRO 40 HA 0.13 -0.13 0.29 -0.51 4.44 4.23 2crwA5 PRO 40 HB2 0.29 0.12 -0.02 -0.04 2.28 2.62 2crwA5 PRO 40 HB3 0.13 -0.19 -0.21 -0.04 2.02 1.70 2crwA5 PRO 40 HG2 -0.12 0.12 -0.05 -0.04 2.03 1.94 2crwA5 PRO 40 HG3 0.01 -0.03 -0.54 -0.04 2.03 1.42 2crwA5 PRO 40 HD2 -0.15 0.05 0.02 -0.04 3.68 3.56 2crwA5 PRO 40 HD3 -0.03 0.31 -0.17 -0.04 3.65 3.71 2crwA5 SER 41 H 0.10 0.37 0.36 -0.55 8.46 8.75 2crwA5 SER 41 HA -0.04 0.02 0.33 -0.75 4.49 4.05 2crwA5 SER 41 HB2 -0.22 -0.16 0.11 -0.04 3.95 3.64 2crwA5 SER 41 HB3 -0.04 0.12 0.21 -0.04 3.93 4.18 2crwA5 TRP 42 H 0.37 -0.11 -0.02 -0.55 7.97 7.66 2crwA5 TRP 42 HA 0.07 -0.03 0.27 -0.75 4.62 4.18 2crwA5 TRP 42 HB2 0.04 -0.01 -0.42 -0.04 3.23 2.80 2crwA5 TRP 42 HB3 0.02 -0.02 -0.16 -0.04 3.23 3.04 2crwA5 TRP 42 HD1 0.03 -0.13 0.08 -0.04 7.22 7.15 2crwA5 TRP 42 HE1 0.02 0.03 0.06 -0.04 10.20 10.27 2crwA5 TRP 42 HE3 0.01 -0.03 -0.16 -0.04 7.59 7.37 2crwA5 TRP 42 HZ2 0.01 0.04 -0.02 -0.04 7.44 7.43 2crwA5 TRP 42 HZ3 -0.02 0.06 -0.12 -0.04 7.13 7.01 2crwA5 TRP 42 HH2 0.00 0.06 -0.05 -0.04 7.19 7.16 2crwA5 ALA 43 H 0.31 0.09 0.14 -0.55 8.40 8.39 2crwA5 ALA 43 HA 0.02 -0.05 0.81 -0.75 4.34 4.36 2crwA5 ALA 43 HB3 -0.19 0.04 -0.04 -0.04 1.41 1.18 2crwA5 SER 44 H -0.03 0.37 0.12 -0.55 8.46 8.38 2crwA5 SER 44 HA 0.07 0.29 0.88 -0.75 4.49 4.98 2crwA5 SER 44 HB2 -0.21 -0.03 -0.06 -0.04 3.95 3.61 2crwA5 SER 44 HB3 -0.13 -0.01 0.06 -0.04 3.93 3.80 2crwA5 ILE 45 H 0.06 0.33 0.21 -0.55 8.25 8.30 2crwA5 ILE 45 HA 0.10 0.17 0.41 -0.75 4.18 4.10 2crwA5 ILE 45 HB -0.14 -0.07 0.09 -0.04 1.89 1.73 2crwA5 ILE 45 HG12 -0.57 0.18 0.01 -0.04 1.49 1.07 2crwA5 ILE 45 HG13 -0.32 0.04 -0.03 -0.04 1.21 0.87 2crwA5 ILE 45 HG23 -0.08 0.06 -0.02 -0.04 0.93 0.85 2crwA5 ILE 45 HD13 -0.95 -0.02 -0.08 -0.04 0.88 -0.21 2crwA5 THR 46 H 0.07 0.09 0.04 -0.55 8.28 7.93 2crwA5 THR 46 HA -0.02 0.11 0.35 -0.75 4.39 4.07 2crwA5 THR 46 HB 0.17 -0.13 0.15 -0.04 4.32 4.46 2crwA5 THR 46 HG23 -0.16 0.07 -0.04 -0.04 1.22 1.05 2crwA5 TYR 47 H 0.20 -0.02 -0.31 -0.55 8.29 7.60 2crwA5 TYR 47 HA 0.17 0.22 0.67 -0.75 4.56 4.87 2crwA5 TYR 47 HB2 -0.14 -0.11 -0.01 -0.04 3.06 2.75 2crwA5 TYR 47 HB3 -0.28 0.03 0.07 -0.04 2.98 2.76 2crwA5 TYR 47 HD2 -0.18 -0.07 0.01 -0.04 7.15 6.86 2crwA5 TYR 47 HE2 0.05 0.13 0.05 -0.04 6.85 7.04 2crwA5 GLY 48 H 0.09 0.07 -0.73 -0.55 8.43 7.32 2crwA5 GLY 48 HA2 0.08 -0.02 0.28 -0.51 4.01 3.84 2crwA5 GLY 48 HA3 0.11 0.14 0.33 -0.51 4.01 4.08 2crwA5 VAL 49 H -0.00 0.26 -0.14 -0.55 8.24 7.81 2crwA5 VAL 49 HA 0.04 0.19 0.84 -0.75 4.13 4.45 2crwA5 VAL 49 HB -0.09 -0.08 0.05 -0.04 2.12 1.96 2crwA5 VAL 49 HG13 -0.39 0.09 -0.13 -0.04 0.97 0.50 2crwA5 VAL 49 HG23 -0.17 -0.06 -0.17 -0.04 0.95 0.51 2crwA5 PHE 50 H 0.27 0.16 0.22 -0.55 8.34 8.44 2crwA5 PHE 50 HA 0.11 0.20 1.05 -0.75 4.62 5.23 2crwA5 PHE 50 HB2 0.10 -0.01 0.18 -0.04 3.15 3.38 2crwA5 PHE 50 HB3 0.08 0.04 -0.02 -0.04 3.06 3.11 2crwA5 PHE 50 HD2 0.05 0.15 0.06 -0.04 7.28 7.51 2crwA5 PHE 50 HE2 -0.09 -0.02 -0.07 -0.04 7.38 7.16 2crwA5 PHE 50 HZ 0.16 -0.07 -0.05 -0.04 7.32 7.32 2crwA5 LEU 51 H 0.23 0.71 0.10 -0.55 8.37 8.86 2crwA5 LEU 51 HA 0.14 0.03 0.86 -0.75 4.35 4.62 2crwA5 LEU 51 HB2 0.06 -0.00 -0.23 -0.04 1.64 1.43 2crwA5 LEU 51 HB3 0.01 -0.19 0.04 -0.04 1.64 1.45 2crwA5 LEU 51 HG -0.05 -0.02 -0.66 -0.04 1.64 0.87 2crwA5 LEU 51 HD13 -0.55 0.01 -0.21 -0.04 0.93 0.14 2crwA5 LEU 51 HD23 0.05 0.04 -0.11 -0.04 0.89 0.84 2crwA5 CYS 52 H 0.05 0.05 0.19 -0.55 8.50 8.24 2crwA5 CYS 52 HA 0.23 0.27 0.96 -0.75 4.58 5.28 2crwA5 CYS 52 HB2 0.08 0.09 0.12 -0.04 2.97 3.22 2crwA5 CYS 52 HB3 0.08 0.13 0.02 -0.04 2.97 3.15 2crwA5 ILE 53 H 0.26 0.24 0.15 -0.55 8.25 8.35 2crwA5 ILE 53 HA -1.30 0.06 0.28 -0.75 4.18 2.46 2crwA5 ILE 53 HB 0.47 0.03 0.15 -0.04 1.89 2.49 2crwA5 ILE 53 HG12 0.07 0.06 -0.05 -0.04 1.49 1.53 2crwA5 ILE 53 HG13 -0.15 0.04 -0.23 -0.04 1.21 0.83 2crwA5 ILE 53 HG23 0.06 -0.02 0.03 -0.04 0.93 0.96 2crwA5 ILE 53 HD13 0.22 0.01 0.01 -0.04 0.88 1.08 2crwA5 ASP 54 H -0.07 -0.00 -0.45 -0.55 8.40 7.33 2crwA5 ASP 54 HA -0.10 0.13 0.39 -0.75 4.63 4.30 2crwA5 ASP 54 HB2 -0.03 -0.14 0.12 -0.04 2.71 2.61 2crwA5 ASP 54 HB3 -0.04 0.08 0.01 -0.04 2.70 2.71 2crwA5 CYS 55 H -0.05 -0.00 0.05 -0.55 8.50 7.95 2crwA5 CYS 55 HA -0.01 0.11 0.43 -0.75 4.58 4.35 2crwA5 CYS 55 HB2 0.01 -0.27 0.25 -0.04 2.97 2.92 2crwA5 CYS 55 HB3 0.08 0.09 0.03 -0.04 2.97 3.13 2crwA5 SER 56 H -0.15 0.37 -0.08 -0.55 8.46 8.05 2crwA5 SER 56 HA -0.15 -0.01 0.15 -0.75 4.49 3.73 2crwA5 SER 56 HB2 -0.50 -0.00 -0.20 -0.04 3.95 3.21 2crwA5 SER 56 HB3 -0.20 -0.11 -0.34 -0.04 3.93 3.24 2crwA5 GLY 57 H -0.32 0.34 -0.94 -0.55 8.43 6.96 2crwA5 GLY 57 HA2 -0.27 -0.03 0.36 -0.51 4.01 3.56 2crwA5 GLY 57 HA3 -0.20 0.13 0.31 -0.51 4.01 3.75 2crwA5 SER 58 H -0.06 0.53 0.10 -0.55 8.46 8.48 2crwA5 SER 58 HA -0.04 0.02 0.37 -0.75 4.49 4.09 2crwA5 SER 58 HB2 0.05 0.11 0.16 -0.04 3.95 4.23 2crwA5 SER 58 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.78 2crwA5 HIS 59 H 0.13 0.23 -0.33 -0.55 8.41 7.89 2crwA5 HIS 59 HA -0.09 0.02 0.30 -0.75 4.63 4.11 2crwA5 HIS 59 HB2 -0.12 0.10 -0.01 -0.04 3.26 3.19 2crwA5 HIS 59 HB3 -0.13 0.06 -0.20 -0.04 3.20 2.89 2crwA5 HIS 59 HD2 -0.03 -0.03 -0.18 -0.04 6.97 6.68 2crwA5 HIS 59 HE1 -1.49 0.06 -0.09 -0.04 7.75 6.18 2crwA5 ARG 60 H -0.04 0.45 -0.21 -0.55 8.46 8.11 2crwA5 ARG 60 HA -0.08 -0.03 0.30 -0.75 4.34 3.78 2crwA5 ARG 60 HB2 -0.11 0.21 0.15 -0.04 1.90 2.11 2crwA5 ARG 60 HB3 -0.07 -0.05 -0.00 -0.04 1.80 1.63 2crwA5 ARG 60 HG2 -0.07 -0.08 -0.01 -0.04 1.67 1.47 2crwA5 ARG 60 HG3 -0.15 0.22 -0.01 -0.04 1.67 1.69 2crwA5 ARG 60 HD2 -0.34 -0.11 -0.14 -0.04 3.22 2.59 2crwA5 ARG 60 HD3 -0.22 0.03 -0.06 -0.04 3.22 2.93 2crwA5 SER 61 H -0.05 0.41 -0.38 -0.55 8.46 7.89 2crwA5 SER 61 HA -0.03 -0.00 0.37 -0.75 4.49 4.07 2crwA5 SER 61 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.89 2crwA5 SER 61 HB3 -0.04 0.18 0.17 -0.04 3.93 4.21 2crwA5 LEU 62 H -0.05 0.34 -0.10 -0.55 8.37 8.01 2crwA5 LEU 62 HA -0.01 -0.04 0.35 -0.75 4.35 3.89 2crwA5 LEU 62 HB2 -0.11 0.09 0.15 -0.04 1.64 1.72 2crwA5 LEU 62 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 2crwA5 LEU 62 HG -0.08 0.17 0.07 -0.04 1.64 1.76 2crwA5 LEU 62 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.56 2crwA5 LEU 62 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2crwA5 GLY 63 H -0.11 0.36 -0.18 -0.55 8.43 7.96 2crwA5 GLY 63 HA2 -0.00 0.09 0.34 -0.51 4.01 3.93 2crwA5 GLY 63 HA3 -0.07 0.10 0.68 -0.51 4.01 4.21 2crwA5 VAL 64 H -0.02 0.23 0.13 -0.55 8.24 8.03 2crwA5 VAL 64 HA -0.12 0.15 0.19 -0.75 4.13 3.60 2crwA5 VAL 64 HB 0.12 -0.01 0.05 -0.04 2.12 2.24 2crwA5 VAL 64 HG13 -0.25 0.01 0.11 -0.04 0.97 0.80 2crwA5 VAL 64 HG23 0.13 0.03 -0.07 -0.04 0.95 1.00 2crwA5 HIS 65 H 0.13 -0.03 -0.78 -0.55 8.41 7.18 2crwA5 HIS 65 HA 0.08 0.07 0.37 -0.75 4.63 4.39 2crwA5 HIS 65 HB2 0.04 0.04 -0.04 -0.04 3.26 3.26 2crwA5 HIS 65 HB3 0.04 -0.03 0.01 -0.04 3.20 3.17 2crwA5 HIS 65 HD2 0.02 -0.09 -0.02 -0.04 6.97 6.84 2crwA5 HIS 65 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 2crwA5 LEU 66 H -1.09 0.19 -0.10 -0.55 8.37 6.83 2crwA5 LEU 66 HA -0.00 0.07 0.42 -0.75 4.35 4.08 2crwA5 LEU 66 HB2 -0.51 -0.03 0.00 -0.04 1.64 1.06 2crwA5 LEU 66 HB3 -0.19 -0.00 -0.04 -0.04 1.64 1.36 2crwA5 LEU 66 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 2crwA5 LEU 66 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.81 2crwA5 LEU 66 HD23 0.12 -0.00 -0.18 -0.04 0.89 0.79 2crwA5 SER 67 H -0.10 0.54 -0.23 -0.55 8.46 8.12 2crwA5 SER 67 HA 0.16 0.03 0.53 -0.75 4.49 4.46 2crwA5 SER 67 HB2 0.05 -0.01 -0.16 -0.04 3.95 3.78 2crwA5 SER 67 HB3 0.23 -0.09 -0.17 -0.04 3.93 3.85 2crwA5 PHE 68 H 0.18 0.06 0.10 -0.55 8.34 8.13 2crwA5 PHE 68 HA -0.01 0.12 0.78 -0.75 4.62 4.75 2crwA5 PHE 68 HB2 -0.04 0.21 0.13 -0.04 3.15 3.41 2crwA5 PHE 68 HB3 -0.08 -0.17 0.11 -0.04 3.06 2.87 2crwA5 PHE 68 HD2 -0.09 0.02 -0.13 -0.04 7.28 7.03 2crwA5 PHE 68 HE2 -0.09 0.01 0.03 -0.04 7.38 7.28 2crwA5 PHE 68 HZ -0.06 -0.02 0.03 -0.04 7.32 7.23 2crwA5 ILE 69 H -0.46 0.20 0.20 -0.55 8.25 7.64 2crwA5 ILE 69 HA 0.13 0.21 0.88 -0.75 4.18 4.64 2crwA5 ILE 69 HB 0.18 0.01 -0.08 -0.04 1.89 1.96 2crwA5 ILE 69 HG12 -0.11 0.03 -0.09 -0.04 1.49 1.29 2crwA5 ILE 69 HG13 -0.03 0.06 -0.12 -0.04 1.21 1.08 2crwA5 ILE 69 HG23 0.33 -0.05 -0.13 -0.04 0.93 1.04 2crwA5 ILE 69 HD13 -0.02 0.07 -0.45 -0.04 0.88 0.44 2crwA5 ARG 70 H 0.27 0.23 0.16 -0.55 8.46 8.56 2crwA5 ARG 70 HA 0.12 -0.02 0.53 -0.75 4.34 4.23 2crwA5 ARG 70 HB2 -0.32 0.04 -0.08 -0.04 1.90 1.49 2crwA5 ARG 70 HB3 0.01 0.09 -0.04 -0.04 1.80 1.82 2crwA5 ARG 70 HG2 0.14 0.02 0.27 -0.04 1.67 2.06 2crwA5 ARG 70 HG3 0.19 -0.04 -0.30 -0.04 1.67 1.47 2crwA5 ARG 70 HD2 -0.38 -0.01 -0.05 -0.04 3.22 2.74 2crwA5 ARG 70 HD3 -1.38 -0.02 -0.09 -0.04 3.22 1.69 2crwA5 SER 71 H 0.00 0.09 0.14 -0.55 8.46 8.14 2crwA5 SER 71 HA -0.17 0.15 0.49 -0.75 4.49 4.20 2crwA5 SER 71 HB2 -0.26 0.01 0.14 -0.04 3.95 3.80 2crwA5 SER 71 HB3 -0.28 -0.19 0.05 -0.04 3.93 3.47 2crwA5 THR 72 H -0.21 0.07 0.13 -0.55 8.28 7.72 2crwA5 THR 72 HA -0.33 0.29 0.75 -0.75 4.39 4.35 2crwA5 THR 72 HB -0.87 0.01 -0.01 -0.04 4.32 3.41 2crwA5 THR 72 HG23 -1.24 0.08 -0.05 -0.04 1.22 -0.03 2crwA5 GLU 73 H -0.18 -0.09 0.08 -0.55 8.60 7.86 2crwA5 GLU 73 HA -0.09 0.21 0.53 -0.75 4.29 4.18 2crwA5 GLU 73 HB2 -0.11 -0.13 0.10 -0.04 2.09 1.91 2crwA5 GLU 73 HB3 -0.08 0.07 0.01 -0.04 1.99 1.95 2crwA5 GLU 73 HG2 -0.12 0.07 -0.06 -0.04 2.34 2.18 2crwA5 GLU 73 HG3 -0.13 -0.07 0.07 -0.04 2.34 2.18 2crwA5 LEU 74 H -0.15 -0.08 -0.04 -0.55 8.37 7.55 2crwA5 LEU 74 HA -0.06 0.16 0.44 -0.75 4.35 4.14 2crwA5 LEU 74 HB2 -0.18 -0.14 0.08 -0.04 1.64 1.36 2crwA5 LEU 74 HB3 -0.09 0.07 -0.00 -0.04 1.64 1.58 2crwA5 LEU 74 HG -0.15 -0.09 0.05 -0.04 1.64 1.41 2crwA5 LEU 74 HD13 -0.22 0.00 0.02 -0.04 0.93 0.69 2crwA5 LEU 74 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.80 2crwA5 ASP 75 H -0.07 -0.12 -0.25 -0.55 8.40 7.41 2crwA5 ASP 75 HA 0.05 0.08 0.55 -0.75 4.63 4.56 2crwA5 ASP 75 HB2 0.14 -0.04 0.21 -0.04 2.71 2.98 2crwA5 ASP 75 HB3 0.25 0.03 0.00 -0.04 2.70 2.93 2crwA5 SER 76 H 0.07 0.21 0.07 -0.55 8.46 8.27 2crwA5 SER 76 HA 0.10 0.27 0.81 -0.75 4.49 4.92 2crwA5 SER 76 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 2crwA5 SER 76 HB3 0.01 -0.12 0.19 -0.04 3.93 3.97 2crwA5 ASN 77 H 0.25 0.11 -0.31 -0.55 8.53 8.04 2crwA5 ASN 77 HA 0.06 0.29 0.87 -0.75 4.76 5.23 2crwA5 ASN 77 HB2 0.07 -0.07 0.05 -0.04 2.88 2.88 2crwA5 ASN 77 HB3 0.03 0.02 0.18 -0.04 2.79 2.98 2crwA5 ASN 77 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2crwA5 ASN 77 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2crwA5 TRP 78 H 0.41 0.09 -0.36 -0.55 7.97 7.55 2crwA5 TRP 78 HA -0.04 0.04 0.37 -0.75 4.62 4.24 2crwA5 TRP 78 HB2 -0.09 0.01 -0.09 -0.04 3.23 3.02 2crwA5 TRP 78 HB3 -0.10 0.03 -0.12 -0.04 3.23 3.00 2crwA5 TRP 78 HD1 0.03 -0.24 -0.21 -0.04 7.22 6.76 2crwA5 TRP 78 HE1 0.07 0.26 -0.16 -0.04 10.20 10.32 2crwA5 TRP 78 HE3 -0.09 -0.04 -0.38 -0.04 7.59 7.03 2crwA5 TRP 78 HZ2 0.11 0.27 -0.12 -0.04 7.44 7.66 2crwA5 TRP 78 HZ3 -0.01 0.18 0.01 -0.04 7.13 7.27 2crwA5 TRP 78 HH2 0.11 -0.01 -0.17 -0.04 7.19 7.08 2crwA5 SER 79 H 0.05 0.08 0.10 -0.55 8.46 8.14 2crwA5 SER 79 HA -0.05 0.29 0.92 -0.75 4.49 4.90 2crwA5 SER 79 HB2 -0.03 0.10 0.06 -0.04 3.95 4.04 2crwA5 SER 79 HB3 0.07 -0.26 0.07 -0.04 3.93 3.78 2crwA5 TRP 80 H 0.09 0.25 0.20 -0.55 7.97 7.96 2crwA5 TRP 80 HA 0.08 0.07 0.36 -0.75 4.62 4.38 2crwA5 TRP 80 HB2 0.09 -0.08 0.19 -0.04 3.23 3.39 2crwA5 TRP 80 HB3 0.09 0.16 0.10 -0.04 3.23 3.54 2crwA5 TRP 80 HD1 0.05 0.05 0.15 -0.04 7.22 7.43 2crwA5 TRP 80 HE1 0.05 0.02 -0.30 -0.04 10.20 9.93 2crwA5 TRP 80 HE3 0.10 -0.06 0.07 -0.04 7.59 7.66 2crwA5 TRP 80 HZ2 0.04 0.05 -0.13 -0.04 7.44 7.36 2crwA5 TRP 80 HZ3 0.11 -0.04 -0.11 -0.04 7.13 7.06 2crwA5 TRP 80 HH2 0.04 -0.05 -0.21 -0.04 7.19 6.92 2crwA5 PHE 81 H 0.36 0.04 -0.29 -0.55 8.34 7.90 2crwA5 PHE 81 HA 0.08 0.20 0.50 -0.75 4.62 4.65 2crwA5 PHE 81 HB2 0.05 0.04 0.07 -0.04 3.15 3.27 2crwA5 PHE 81 HB3 0.00 -0.08 0.06 -0.04 3.06 3.00 2crwA5 PHE 81 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.09 2crwA5 PHE 81 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.22 2crwA5 PHE 81 HZ -0.05 0.20 0.04 -0.04 7.32 7.47 2crwA5 GLN 82 H 0.19 0.03 -0.06 -0.55 8.47 8.08 2crwA5 GLN 82 HA 0.00 0.09 0.30 -0.75 4.36 4.00 2crwA5 GLN 82 HB2 -0.05 -0.15 0.10 -0.04 2.15 2.01 2crwA5 GLN 82 HB3 -0.32 0.03 0.08 -0.04 2.02 1.76 2crwA5 GLN 82 HG2 -0.20 0.04 0.02 -0.04 2.40 2.22 2crwA5 GLN 82 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 2crwA5 GLN 82 HE21 -0.65 -0.00 -0.01 -0.04 6.97 6.26 2crwA5 GLN 82 HE22 -0.51 0.05 -0.01 -0.04 7.69 7.18 2crwA5 LEU 83 H 0.14 0.22 -1.07 -0.55 8.37 7.12 2crwA5 LEU 83 HA 0.15 0.07 0.53 -0.75 4.35 4.34 2crwA5 LEU 83 HB2 0.13 0.21 0.09 -0.04 1.64 2.03 2crwA5 LEU 83 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 2crwA5 LEU 83 HG 0.12 0.02 -0.32 -0.04 1.64 1.42 2crwA5 LEU 83 HD13 -0.31 -0.00 -0.28 -0.04 0.93 0.30 2crwA5 LEU 83 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 2crwA5 ARG 84 H 0.03 0.51 0.15 -0.55 8.46 8.60 2crwA5 ARG 84 HA -0.07 0.01 0.44 -0.75 4.34 3.97 2crwA5 ARG 84 HB2 -0.24 0.13 0.22 -0.04 1.90 1.97 2crwA5 ARG 84 HB3 -0.23 -0.10 0.16 -0.04 1.80 1.59 2crwA5 ARG 84 HG2 0.10 0.30 0.25 -0.04 1.67 2.28 2crwA5 ARG 84 HG3 -0.05 0.01 -0.09 -0.04 1.67 1.50 2crwA5 ARG 84 HD2 -0.38 -0.07 0.03 -0.04 3.22 2.76 2crwA5 ARG 84 HD3 0.11 -0.09 0.00 -0.04 3.22 3.20 2crwA5 CYS 85 H -0.13 0.38 -0.51 -0.55 8.50 7.69 2crwA5 CYS 85 HA -0.18 0.04 0.37 -0.75 4.58 4.05 2crwA5 CYS 85 HB2 -0.03 0.07 -0.04 -0.04 2.97 2.93 2crwA5 CYS 85 HB3 -0.06 0.13 -0.03 -0.04 2.97 2.97 2crwA5 MET 86 H 0.03 0.42 -0.42 -0.55 8.47 7.95 2crwA5 MET 86 HA 0.08 0.03 0.45 -0.75 4.52 4.33 2crwA5 MET 86 HB2 -0.01 0.12 0.05 -0.04 2.15 2.28 2crwA5 MET 86 HB3 0.11 -0.07 -0.03 -0.04 2.03 2.00 2crwA5 MET 86 HG2 0.29 0.21 0.13 -0.04 2.63 3.22 2crwA5 MET 86 HG3 0.16 -0.07 -0.04 -0.04 2.56 2.57 2crwA5 MET 86 HE3 -0.13 0.02 -0.27 -0.04 2.10 1.68 2crwA5 GLN 87 H -0.00 0.19 -0.26 -0.55 8.47 7.86 2crwA5 GLN 87 HA 0.09 0.07 0.46 -0.75 4.36 4.22 2crwA5 GLN 87 HB2 -0.06 0.01 0.21 -0.04 2.15 2.27 2crwA5 GLN 87 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.99 2crwA5 GLN 87 HG2 0.13 0.01 -0.01 -0.04 2.40 2.49 2crwA5 GLN 87 HG3 0.04 0.03 0.05 -0.04 2.39 2.46 2crwA5 GLN 87 HE21 0.83 -0.05 0.00 -0.04 6.97 7.70 2crwA5 GLN 87 HE22 0.31 0.01 -0.01 -0.04 7.69 7.96 2crwA5 VAL 88 H -0.08 0.47 0.09 -0.55 8.24 8.17 2crwA5 VAL 88 HA -0.06 -0.03 0.29 -0.75 4.13 3.58 2crwA5 VAL 88 HB -0.13 -0.07 0.04 -0.04 2.12 1.92 2crwA5 VAL 88 HG13 -0.17 0.01 -0.24 -0.04 0.97 0.52 2crwA5 VAL 88 HG23 -0.15 -0.00 -0.01 -0.04 0.95 0.74 2crwA5 GLY 89 H 0.01 0.02 -1.28 -0.55 8.43 6.64 2crwA5 GLY 89 HA2 0.04 0.03 0.76 -0.51 4.01 4.34 2crwA5 GLY 89 HA3 0.13 0.04 0.35 -0.51 4.01 4.02 2crwA5 GLY 90 H 0.17 0.46 0.30 -0.55 8.43 8.81 2crwA5 GLY 90 HA2 0.20 0.05 0.50 -0.51 4.01 4.24 2crwA5 GLY 90 HA3 0.16 0.11 0.97 -0.51 4.01 4.74 2crwA5 ASN 91 H 0.21 0.15 0.17 -0.55 8.53 8.52 2crwA5 ASN 91 HA 0.06 0.07 0.59 -0.75 4.76 4.73 2crwA5 ASN 91 HB2 0.22 -0.12 0.12 -0.04 2.88 3.07 2crwA5 ASN 91 HB3 0.42 0.00 0.19 -0.04 2.79 3.36 2crwA5 ASN 91 HD21 0.30 0.07 0.30 -0.04 7.03 7.66 2crwA5 ASN 91 HD22 0.32 -0.14 0.27 -0.04 7.74 8.15 2crwA5 ALA 92 H 0.18 0.09 0.04 -0.55 8.40 8.16 2crwA5 ALA 92 HA 0.21 0.08 0.38 -0.75 4.34 4.25 2crwA5 ALA 92 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 2crwA5 SER 93 H 0.18 0.11 -0.32 -0.55 8.46 7.88 2crwA5 SER 93 HA 0.22 0.01 0.28 -0.75 4.49 4.24 2crwA5 SER 93 HB2 0.27 0.15 -0.24 -0.04 3.95 4.09 2crwA5 SER 93 HB3 0.31 -0.01 -0.06 -0.04 3.93 4.14 2crwA5 ALA 94 H 0.14 0.36 -0.40 -0.55 8.40 7.96 2crwA5 ALA 94 HA 0.27 -0.00 0.52 -0.75 4.34 4.37 2crwA5 ALA 94 HB3 -0.24 0.05 0.10 -0.04 1.41 1.27 2crwA5 SER 95 H 0.39 0.54 0.12 -0.55 8.46 8.96 2crwA5 SER 95 HA 0.39 -0.02 0.36 -0.75 4.49 4.47 2crwA5 SER 95 HB2 0.39 0.06 0.14 -0.04 3.95 4.49 2crwA5 SER 95 HB3 0.21 0.01 0.07 -0.04 3.93 4.18 2crwA5 SER 96 H 0.29 0.47 -0.69 -0.55 8.46 7.98 2crwA5 SER 96 HA 0.20 0.07 0.78 -0.75 4.49 4.78 2crwA5 SER 96 HB2 0.20 0.12 0.05 -0.04 3.95 4.28 2crwA5 SER 96 HB3 0.16 -0.04 -0.04 -0.04 3.93 3.97 2crwA5 PHE 97 H 0.40 0.63 0.21 -0.55 8.34 9.02 2crwA5 PHE 97 HA 0.14 -0.04 0.37 -0.75 4.62 4.34 2crwA5 PHE 97 HB2 0.22 0.18 0.19 -0.04 3.15 3.69 2crwA5 PHE 97 HB3 0.19 -0.08 0.24 -0.04 3.06 3.37 2crwA5 PHE 97 HD2 -0.07 0.01 -0.24 -0.04 7.28 6.93 2crwA5 PHE 97 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 2crwA5 PHE 97 HZ -0.07 -0.04 -0.15 -0.04 7.32 7.02 2crwA5 PHE 98 H 0.66 0.57 -0.14 -0.55 8.34 8.87 2crwA5 PHE 98 HA 0.36 -0.07 0.31 -0.75 4.62 4.47 2crwA5 PHE 98 HB2 0.24 0.14 0.02 -0.04 3.15 3.51 2crwA5 PHE 98 HB3 0.20 0.05 0.01 -0.04 3.06 3.27 2crwA5 PHE 98 HD2 0.17 0.09 -0.06 -0.04 7.28 7.45 2crwA5 PHE 98 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.37 2crwA5 PHE 98 HZ 0.13 -0.02 -0.03 -0.04 7.32 7.36 2crwA5 HIS 99 H 0.43 0.28 -0.17 -0.55 8.41 8.42 2crwA5 HIS 99 HA 0.14 -0.11 0.35 -0.75 4.63 4.26 2crwA5 HIS 99 HB2 0.13 0.08 0.19 -0.04 3.26 3.63 2crwA5 HIS 99 HB3 0.11 0.05 0.16 -0.04 3.20 3.48 2crwA5 HIS 99 HD2 0.04 0.02 -0.13 -0.04 6.97 6.86 2crwA5 HIS 99 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 2crwA5 GLN 100 H 0.20 0.72 -0.05 -0.55 8.47 8.79 2crwA5 GLN 100 HA 0.04 -0.06 0.30 -0.75 4.36 3.89 2crwA5 GLN 100 HB2 -0.06 0.18 0.11 -0.04 2.15 2.34 2crwA5 GLN 100 HB3 -0.09 -0.04 -0.05 -0.04 2.02 1.80 2crwA5 GLN 100 HG2 0.06 -0.05 0.02 -0.04 2.40 2.38 2crwA5 GLN 100 HG3 0.09 0.01 -0.12 -0.04 2.39 2.32 2crwA5 GLN 100 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2crwA5 GLN 100 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2crwA5 HIS 101 H 0.02 0.52 -0.30 -0.55 8.41 8.11 2crwA5 HIS 101 HA -0.12 -0.02 0.45 -0.75 4.63 4.19 2crwA5 HIS 101 HB2 -0.21 -0.01 0.09 -0.04 3.26 3.09 2crwA5 HIS 101 HB3 -0.01 0.10 0.18 -0.04 3.20 3.43 2crwA5 HIS 101 HD2 -0.05 0.02 0.01 -0.04 6.97 6.91 2crwA5 HIS 101 HE1 0.04 -0.08 -0.06 -0.04 7.75 7.59 2crwA5 GLY 102 H 0.06 0.38 0.09 -0.55 8.43 8.41 2crwA5 GLY 102 HA2 -0.16 0.05 0.30 -0.51 4.01 3.70 2crwA5 GLY 102 HA3 -0.18 0.16 1.00 -0.51 4.01 4.47 2crwA5 CYS 103 H 0.12 0.32 0.06 -0.55 8.50 8.45 2crwA5 CYS 103 HA 0.10 0.17 0.90 -0.75 4.58 5.00 2crwA5 CYS 103 HB2 0.34 0.05 0.11 -0.04 2.97 3.43 2crwA5 CYS 103 HB3 0.25 -0.03 0.01 -0.04 2.97 3.16 2crwA5 SER 104 H 0.05 0.22 -0.04 -0.55 8.46 8.15 2crwA5 SER 104 HA 0.09 0.16 0.69 -0.75 4.49 4.68 2crwA5 SER 104 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 2crwA5 SER 104 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 2crwA5 THR 105 H 0.03 0.41 0.17 -0.55 8.28 8.34 2crwA5 THR 105 HA -0.02 0.11 0.81 -0.75 4.39 4.55 2crwA5 THR 105 HB -0.04 0.06 -0.09 -0.04 4.32 4.21 2crwA5 THR 105 HG23 -0.05 -0.10 -0.12 -0.04 1.22 0.92 2crwA5 ASN 106 H -0.06 -0.02 0.18 -0.55 8.53 8.09 2crwA5 ASN 106 HA -0.12 0.30 0.98 -0.75 4.76 5.17 2crwA5 ASN 106 HB2 -0.06 -0.06 0.08 -0.04 2.88 2.80 2crwA5 ASN 106 HB3 -0.07 0.01 0.02 -0.04 2.79 2.71 2crwA5 ASN 106 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.88 2crwA5 ASN 106 HD22 -0.03 0.04 -0.07 -0.04 7.74 7.64 2crwA5 ASP 107 H -0.09 -0.11 0.15 -0.55 8.40 7.81 2crwA5 ASP 107 HA -0.09 0.15 0.37 -0.75 4.63 4.31 2crwA5 ASP 107 HB2 -0.06 0.10 0.15 -0.04 2.71 2.86 2crwA5 ASP 107 HB3 -0.09 -0.20 0.01 -0.04 2.70 2.38 2crwA5 THR 108 H -0.10 0.08 0.21 -0.55 8.28 7.92 2crwA5 THR 108 HA -0.46 0.30 0.90 -0.75 4.39 4.38 2crwA5 THR 108 HB -0.06 -0.01 0.09 -0.04 4.32 4.30 2crwA5 THR 108 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 2crwA5 ASN 109 H -0.07 0.03 0.15 -0.55 8.53 8.09 2crwA5 ASN 109 HA -0.00 0.23 0.54 -0.75 4.76 4.78 2crwA5 ASN 109 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 2crwA5 ASN 109 HB3 -0.02 -0.01 0.04 -0.04 2.79 2.76 2crwA5 ASN 109 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2crwA5 ASN 109 HD22 0.01 0.06 0.03 -0.04 7.74 7.81 2crwA5 ALA 110 H -0.10 -0.17 -0.64 -0.55 8.40 6.95 2crwA5 ALA 110 HA 0.00 0.35 0.80 -0.75 4.34 4.73 2crwA5 ALA 110 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.26 2crwA5 LYS 111 H -0.17 -0.04 -0.37 -0.55 8.42 7.28 2crwA5 LYS 111 HA -0.04 0.07 0.23 -0.75 4.32 3.84 2crwA5 LYS 111 HB2 -0.27 -0.01 -0.22 -0.04 1.87 1.32 2crwA5 LYS 111 HB3 -0.71 0.02 -0.02 -0.04 1.79 1.04 2crwA5 LYS 111 HG2 -0.39 -0.04 -0.17 -0.04 1.46 0.81 2crwA5 LYS 111 HG3 -0.24 0.02 -0.06 -0.04 1.46 1.14 2crwA5 LYS 111 HD2 -0.30 0.15 -0.02 -0.04 1.69 1.48 2crwA5 LYS 111 HD3 -0.55 -0.01 -0.06 -0.04 1.68 1.02 2crwA5 LYS 111 HE2 -0.76 0.02 -0.02 -0.04 2.99 2.18 2crwA5 LYS 111 HE3 -0.15 0.02 -0.02 -0.04 2.99 2.80 2crwA5 TYR 112 H -0.29 0.15 -0.32 -0.55 8.29 7.28 2crwA5 TYR 112 HA 0.10 0.13 0.51 -0.75 4.56 4.54 2crwA5 TYR 112 HB2 -0.11 0.09 -0.04 -0.04 3.06 2.96 2crwA5 TYR 112 HB3 -0.08 0.05 -0.02 -0.04 2.98 2.89 2crwA5 TYR 112 HD2 -0.32 0.09 -0.05 -0.04 7.15 6.82 2crwA5 TYR 112 HE2 -0.29 -0.03 -0.07 -0.04 6.85 6.43 2crwA5 ASN 113 H 0.08 -0.08 -0.80 -0.55 8.53 7.18 2crwA5 ASN 113 HA 0.13 0.15 0.52 -0.75 4.76 4.81 2crwA5 ASN 113 HB2 0.05 0.01 -0.12 -0.04 2.88 2.78 2crwA5 ASN 113 HB3 0.06 -0.03 0.15 -0.04 2.79 2.93 2crwA5 ASN 113 HD21 0.04 0.00 -0.12 -0.04 7.03 6.91 2crwA5 ASN 113 HD22 0.05 -0.05 -0.01 -0.04 7.74 7.68 2crwA5 SER 114 H 0.17 0.12 -0.91 -0.55 8.46 7.29 2crwA5 SER 114 HA 0.10 0.17 0.79 -0.75 4.49 4.79 2crwA5 SER 114 HB2 0.14 -0.09 0.05 -0.04 3.95 4.00 2crwA5 SER 114 HB3 0.12 0.19 -0.04 -0.04 3.93 4.16 2crwA5 ARG 115 H 0.09 0.18 0.10 -0.55 8.46 8.28 2crwA5 ARG 115 HA 0.04 0.10 0.35 -0.75 4.34 4.07 2crwA5 ARG 115 HB2 0.06 0.06 0.11 -0.04 1.90 2.09 2crwA5 ARG 115 HB3 0.08 -0.04 0.14 -0.04 1.80 1.94 2crwA5 ARG 115 HG2 0.04 0.05 -0.04 -0.04 1.67 1.69 2crwA5 ARG 115 HG3 -0.13 -0.00 -0.33 -0.04 1.67 1.16 2crwA5 ARG 115 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 2crwA5 ARG 115 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2crwA5 ALA 116 H -0.03 0.11 -0.09 -0.55 8.40 7.85 2crwA5 ALA 116 HA -0.33 0.07 0.28 -0.75 4.34 3.60 2crwA5 ALA 116 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2crwA5 ALA 117 H 0.10 0.06 -0.45 -0.55 8.40 7.56 2crwA5 ALA 117 HA -0.20 -0.01 0.35 -0.75 4.34 3.72 2crwA5 ALA 117 HB3 0.51 0.09 0.13 -0.04 1.41 2.10 2crwA5 GLN 118 H 0.09 0.45 -0.07 -0.55 8.47 8.39 2crwA5 GLN 118 HA 0.00 -0.00 0.40 -0.75 4.36 4.00 2crwA5 GLN 118 HB2 0.01 0.01 0.19 -0.04 2.15 2.33 2crwA5 GLN 118 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 2crwA5 GLN 118 HG2 0.09 0.00 0.02 -0.04 2.40 2.48 2crwA5 GLN 118 HG3 0.08 0.29 -0.01 -0.04 2.39 2.71 2crwA5 GLN 118 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 2crwA5 GLN 118 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 2crwA5 LEU 119 H -0.02 0.50 -0.05 -0.55 8.37 8.25 2crwA5 LEU 119 HA -0.02 -0.06 0.29 -0.75 4.35 3.82 2crwA5 LEU 119 HB2 0.18 0.19 0.04 -0.04 1.64 2.01 2crwA5 LEU 119 HB3 0.17 -0.04 0.01 -0.04 1.64 1.74 2crwA5 LEU 119 HG -0.06 0.12 -0.13 -0.04 1.64 1.53 2crwA5 LEU 119 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 2crwA5 LEU 119 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2crwA5 TYR 120 H -0.18 0.39 -0.62 -0.55 8.29 7.33 2crwA5 TYR 120 HA -0.69 -0.03 0.42 -0.75 4.56 3.51 2crwA5 TYR 120 HB2 -0.96 -0.02 0.11 -0.04 3.06 2.15 2crwA5 TYR 120 HB3 -0.37 0.16 0.26 -0.04 2.98 2.99 2crwA5 TYR 120 HD2 -0.67 0.00 -0.11 -0.04 7.15 6.33 2crwA5 TYR 120 HE2 -0.07 -0.01 -0.20 -0.04 6.85 6.54 2crwA5 ARG 121 H -0.22 0.41 0.16 -0.55 8.46 8.27 2crwA5 ARG 121 HA -0.24 0.18 0.41 -0.75 4.34 3.94 2crwA5 ARG 121 HB2 -0.18 -0.05 0.19 -0.04 1.90 1.81 2crwA5 ARG 121 HB3 -0.23 -0.05 0.05 -0.04 1.80 1.53 2crwA5 ARG 121 HG2 -1.43 -0.09 -0.01 -0.04 1.67 0.10 2crwA5 ARG 121 HG3 -0.50 0.21 0.13 -0.04 1.67 1.47 2crwA5 ARG 121 HD2 -0.24 0.05 0.05 -0.04 3.22 3.04 2crwA5 ARG 121 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2crwA5 GLU 122 H -0.12 0.36 -0.17 -0.55 8.60 8.13 2crwA5 GLU 122 HA -0.06 -0.04 0.35 -0.75 4.29 3.78 2crwA5 GLU 122 HB2 -0.07 0.15 0.06 -0.04 2.09 2.19 2crwA5 GLU 122 HB3 -0.05 -0.05 -0.01 -0.04 1.99 1.85 2crwA5 GLU 122 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 2crwA5 GLU 122 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2crwA5 LYS 123 H -0.17 0.51 -0.13 -0.55 8.42 8.08 2crwA5 LYS 123 HA -0.11 -0.09 0.43 -0.75 4.32 3.80 2crwA5 LYS 123 HB2 -0.15 0.03 0.20 -0.04 1.87 1.91 2crwA5 LYS 123 HB3 -0.44 0.20 0.27 -0.04 1.79 1.78 2crwA5 LYS 123 HG2 -0.26 0.02 -0.17 -0.04 1.46 1.01 2crwA5 LYS 123 HG3 -0.11 -0.11 0.04 -0.04 1.46 1.24 2crwA5 LYS 123 HD2 -0.08 0.03 0.01 -0.04 1.69 1.61 2crwA5 LYS 123 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 2crwA5 LYS 123 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 2crwA5 LYS 123 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2crwA5 ILE 124 H -0.36 0.72 -0.04 -0.55 8.25 8.01 2crwA5 ILE 124 HA -0.25 -0.04 0.31 -0.75 4.18 3.45 2crwA5 ILE 124 HB -0.16 0.31 0.21 -0.04 1.89 2.21 2crwA5 ILE 124 HG12 -0.64 0.05 -0.07 -0.04 1.49 0.79 2crwA5 ILE 124 HG13 0.05 0.03 -0.10 -0.04 1.21 1.14 2crwA5 ILE 124 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.68 2crwA5 ILE 124 HD13 -0.25 -0.02 -0.10 -0.04 0.88 0.47 2crwA5 LYS 125 H -0.09 0.53 -0.36 -0.55 8.42 7.95 2crwA5 LYS 125 HA 0.06 -0.05 0.44 -0.75 4.32 4.02 2crwA5 LYS 125 HB2 0.07 -0.03 0.08 -0.04 1.87 1.96 2crwA5 LYS 125 HB3 0.02 0.25 0.18 -0.04 1.79 2.20 2crwA5 LYS 125 HG2 0.12 0.00 -0.21 -0.04 1.46 1.34 2crwA5 LYS 125 HG3 0.38 -0.09 0.01 -0.04 1.46 1.72 2crwA5 LYS 125 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2crwA5 LYS 125 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2crwA5 LYS 125 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2crwA5 LYS 125 HE3 0.04 0.03 -0.03 -0.04 2.99 3.00 2crwA5 SER 126 H -0.05 0.50 0.04 -0.55 8.46 8.41 2crwA5 SER 126 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 2crwA5 SER 126 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.99 2crwA5 SER 126 HB3 -0.06 0.12 0.20 -0.04 3.93 4.15 2crwA5 LEU 127 H -0.11 0.65 -0.13 -0.55 8.37 8.23 2crwA5 LEU 127 HA -0.09 0.05 0.59 -0.75 4.35 4.15 2crwA5 LEU 127 HB2 -0.15 0.06 0.11 -0.04 1.64 1.62 2crwA5 LEU 127 HB3 -0.12 -0.04 0.04 -0.04 1.64 1.48 2crwA5 LEU 127 HG -0.11 0.07 -0.01 -0.04 1.64 1.55 2crwA5 LEU 127 HD13 -0.14 0.02 -0.06 -0.04 0.93 0.72 2crwA5 LEU 127 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 2crwA5 ALA 128 H -0.21 0.78 0.09 -0.55 8.40 8.52 2crwA5 ALA 128 HA -0.31 -0.04 0.19 -0.75 4.34 3.44 2crwA5 ALA 128 HB3 -0.75 0.06 0.06 -0.04 1.41 0.74 2crwA5 SER 129 H -0.10 0.35 -0.91 -0.55 8.46 7.25 2crwA5 SER 129 HA 0.22 -0.06 0.53 -0.75 4.49 4.43 2crwA5 SER 129 HB2 0.15 -0.10 0.07 -0.04 3.95 4.03 2crwA5 SER 129 HB3 0.26 0.20 0.10 -0.04 3.93 4.46 2crwA5 GLN 130 H -0.07 0.51 0.05 -0.55 8.47 8.41 2crwA5 GLN 130 HA -0.06 -0.02 0.40 -0.75 4.36 3.93 2crwA5 GLN 130 HB2 -0.08 -0.06 0.13 -0.04 2.15 2.09 2crwA5 GLN 130 HB3 -0.08 0.08 0.27 -0.04 2.02 2.26 2crwA5 GLN 130 HG2 -0.12 -0.05 0.04 -0.04 2.40 2.23 2crwA5 GLN 130 HG3 -0.17 -0.03 -0.02 -0.04 2.39 2.13 2crwA5 GLN 130 HE21 -0.10 0.01 -0.03 -0.04 6.97 6.81 2crwA5 GLN 130 HE22 -0.11 -0.03 -0.06 -0.04 7.69 7.44 2crwA5 ALA 131 H -0.17 0.30 -0.44 -0.55 8.40 7.54 2crwA5 ALA 131 HA -0.29 0.08 0.64 -0.75 4.34 4.02 2crwA5 ALA 131 HB3 -0.46 -0.00 0.05 -0.04 1.41 0.95 2crwA5 THR 132 H -0.09 0.29 -0.09 -0.55 8.28 7.83 2crwA5 THR 132 HA 0.02 0.14 0.49 -0.75 4.39 4.28 2crwA5 THR 132 HB 0.18 -0.08 0.26 -0.04 4.32 4.64 2crwA5 THR 132 HG23 0.22 -0.03 -0.13 -0.04 1.22 1.24 2crwA5 ARG 133 H 0.03 0.46 0.14 -0.55 8.46 8.55 2crwA5 ARG 133 HA -0.02 -0.05 0.25 -0.75 4.34 3.77 2crwA5 ARG 133 HB2 -0.02 0.19 0.08 -0.04 1.90 2.11 2crwA5 ARG 133 HB3 -0.04 -0.02 -0.08 -0.04 1.80 1.63 2crwA5 ARG 133 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2crwA5 ARG 133 HG3 0.03 -0.02 0.05 -0.04 1.67 1.70 2crwA5 ARG 133 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 2crwA5 ARG 133 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 2crwA5 LYS 134 H -0.08 0.22 -0.43 -0.55 8.42 7.57 2crwA5 LYS 134 HA -0.16 -0.05 0.30 -0.75 4.32 3.65 2crwA5 LYS 134 HB2 -0.10 0.26 0.14 -0.04 1.87 2.13 2crwA5 LYS 134 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2crwA5 LYS 134 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 2crwA5 LYS 134 HG3 -0.42 -0.04 -0.08 -0.04 1.46 0.89 2crwA5 LYS 134 HD2 -0.11 -0.03 0.04 -0.04 1.69 1.55 2crwA5 LYS 134 HD3 -0.07 0.06 0.05 -0.04 1.68 1.68 2crwA5 LYS 134 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2crwA5 LYS 134 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2crwA5 HIS 135 H -0.01 0.34 -0.18 -0.55 8.41 8.02 2crwA5 HIS 135 HA -0.09 0.08 0.94 -0.75 4.63 4.80 2crwA5 HIS 135 HB2 0.02 0.09 0.18 -0.04 3.26 3.51 2crwA5 HIS 135 HB3 -0.10 -0.17 -0.05 -0.04 3.20 2.83 2crwA5 HIS 135 HD2 -0.01 -0.02 -0.12 -0.04 6.97 6.77 2crwA5 HIS 135 HE1 0.15 0.03 -0.03 -0.04 7.75 7.86 2crwA5 GLY 136 H -0.13 0.19 0.06 -0.55 8.43 8.01 2crwA5 GLY 136 HA2 -0.21 0.10 0.34 -0.51 4.01 3.73 2crwA5 GLY 136 HA3 -0.19 -0.06 0.36 -0.51 4.01 3.61 2crwA5 THR 137 H -0.30 0.08 -0.06 -0.55 8.28 7.46 2crwA5 THR 137 HA -1.80 0.21 0.83 -0.75 4.39 2.88 2crwA5 THR 137 HB 0.12 -0.02 0.15 -0.04 4.32 4.52 2crwA5 THR 137 HG23 0.07 0.01 -0.29 -0.04 1.22 0.97 2crwA5 ASP 138 H -0.51 0.31 -0.45 -0.55 8.40 7.20 2crwA5 ASP 138 HA -0.08 0.22 0.90 -0.75 4.63 4.91 2crwA5 ASP 138 HB2 0.05 -0.06 -0.06 -0.04 2.71 2.59 2crwA5 ASP 138 HB3 -0.08 -0.01 -0.06 -0.04 2.70 2.51 2crwA5 LEU 139 H -0.09 0.18 0.17 -0.55 8.37 8.08 2crwA5 LEU 139 HA 0.06 0.18 0.86 -0.75 4.35 4.69 2crwA5 LEU 139 HB2 -0.15 0.32 0.33 -0.04 1.64 2.11 2crwA5 LEU 139 HB3 -0.35 -0.13 0.11 -0.04 1.64 1.22 2crwA5 LEU 139 HG 0.17 -0.01 -0.13 -0.04 1.64 1.64 2crwA5 LEU 139 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2crwA5 LEU 139 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2crwA5 TRP 140 H 0.35 0.35 0.08 -0.55 7.97 8.21 2crwA5 TRP 140 HA -1.05 0.05 0.20 -0.75 4.62 3.06 2crwA5 TRP 140 HB2 0.07 0.03 0.04 -0.04 3.23 3.32 2crwA5 TRP 140 HB3 0.07 0.10 0.14 -0.04 3.23 3.50 2crwA5 TRP 140 HD1 0.01 0.01 -0.18 -0.04 7.22 7.02 2crwA5 TRP 140 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 2crwA5 TRP 140 HE3 -0.01 0.10 0.17 -0.04 7.59 7.81 2crwA5 TRP 140 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 2crwA5 TRP 140 HZ3 0.09 0.03 0.02 -0.04 7.13 7.22 2crwA5 TRP 140 HH2 0.02 0.02 -0.01 -0.04 7.19 7.17 2crwA5 LEU 141 H -1.63 -0.02 -0.52 -0.55 8.37 5.66 2crwA5 LEU 141 HA -0.49 0.07 0.41 -0.75 4.35 3.58 2crwA5 LEU 141 HB2 -0.46 0.01 -0.02 -0.04 1.64 1.13 2crwA5 LEU 141 HB3 -1.10 0.00 0.03 -0.04 1.64 0.54 2crwA5 LEU 141 HG -0.62 -0.06 -0.02 -0.04 1.64 0.90 2crwA5 LEU 141 HD13 -0.36 0.01 -0.06 -0.04 0.93 0.49 2crwA5 LEU 141 HD23 -2.16 -0.01 -0.03 -0.04 0.89 -1.36 2crwA5 ASP 142 H -0.41 0.24 -0.14 -0.55 8.40 7.54 2crwA5 ASP 142 HA -0.15 0.12 0.81 -0.75 4.63 4.66 2crwA5 ASP 142 HB2 -0.18 -0.02 -0.19 -0.04 2.71 2.28 2crwA5 ASP 142 HB3 -0.14 -0.07 0.02 -0.04 2.70 2.46 2crwA5 SER 143 H -0.09 0.15 0.04 -0.55 8.46 8.02 2crwA5 SER 143 HA -0.09 0.04 0.42 -0.75 4.49 4.11 2crwA5 SER 143 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 2crwA5 SER 143 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 2crwA5 SER 144 H -0.05 0.12 0.32 -0.55 8.46 8.30 2crwA5 SER 144 HA -0.02 0.04 0.69 -0.75 4.49 4.45 2crwA5 SER 144 HB2 0.01 -0.08 0.28 -0.04 3.95 4.12 2crwA5 SER 144 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2crwA5 GLY 145 H -0.00 0.10 0.13 -0.55 8.43 8.11 2crwA5 GLY 145 HA2 0.00 0.07 0.32 -0.51 4.01 3.90 2crwA5 GLY 145 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 2crwA5 PRO 146 HA 0.02 0.12 0.45 -0.51 4.44 4.53 2crwA5 PRO 146 HB2 0.01 0.02 0.15 -0.04 2.28 2.42 2crwA5 PRO 146 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2crwA5 PRO 146 HG2 0.01 0.02 0.14 -0.04 2.03 2.15 2crwA5 PRO 146 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2crwA5 PRO 146 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2crwA5 PRO 146 HD3 0.01 0.13 0.17 -0.04 3.65 3.91 2crwA5 SER 147 H 0.04 0.39 0.31 -0.55 8.46 8.65 2crwA5 SER 147 HA 0.02 0.13 0.77 -0.75 4.49 4.66 2crwA5 SER 147 HB2 0.03 -0.01 -0.06 -0.04 3.95 3.87 2crwA5 SER 147 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 2crwA5 SER 148 H 0.02 0.25 0.21 -0.55 8.46 8.40 2crwA5 SER 148 HA 0.03 0.12 0.69 -0.75 4.49 4.57 2crwA5 SER 148 HB2 0.02 0.07 -0.29 -0.04 3.95 3.71 2crwA5 SER 148 HB3 0.02 0.06 -0.06 -0.04 3.93 3.91 2crwA5 GLY 149 H 0.02 0.11 0.07 -0.55 8.43 8.09 2crwA5 GLY 149 HA2 0.01 0.20 0.56 -0.51 4.01 4.27 2crwA5 GLY 149 HA3 0.01 0.04 0.21 -0.51 4.01 3.76