============================================================================= 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 4.514 2.601 3.921 -99.200 -91.000 PHE 33 1.000 -1.892 -11.380 1.665 -99.200 -91.000 TRP 42 1.040 11.606 -5.559 -0.974 -99.200 -91.000 TRP6 42 1.020 12.152 -4.620 -3.069 -99.200 -91.000 TYR 47 0.840 -3.311 -7.697 -5.845 -99.200 -91.000 PHE 50 1.000 3.287 -3.060 5.117 -99.200 -91.000 HIS 59 0.900 2.981 -9.314 -5.738 -99.200 -91.000 HIS 65 0.900 1.899 -5.745 -16.690 -99.200 -91.000 PHE 68 1.000 5.203 0.922 -9.686 -99.200 -91.000 TRP 78 1.040 6.329 4.761 -1.605 -99.200 -91.000 TRP6 78 1.020 4.593 3.203 -1.256 -99.200 -91.000 TRP 80 1.040 0.210 13.851 -1.444 -99.200 -91.000 TRP6 80 1.020 0.410 13.523 0.885 -99.200 -91.000 PHE 81 1.000 -5.443 6.730 -6.154 -99.200 -91.000 PHE 97 1.000 -11.448 -8.482 -2.031 -99.200 -91.000 PHE 98 1.000 -6.547 -12.955 -2.578 -99.200 -91.000 HIS 99 0.900 -12.379 -18.574 3.744 -99.200 -91.000 HIS 101 0.900 -14.969 -11.691 -3.814 -99.200 -91.000 TYR 112 0.840 -0.509 -11.713 -5.497 -99.200 -91.000 TYR 120 0.840 -7.121 -5.910 -1.587 -99.200 -91.000 HIS 135 0.900 -8.555 18.066 4.792 -99.200 -91.000 TRP 140 1.040 -7.075 11.029 7.717 -99.200 -91.000 TRP6 140 1.020 -5.161 9.753 7.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA15 GLY 1 HA2 -0.02 -0.05 0.21 -0.51 4.01 3.64 2crwA15 GLY 1 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 2crwA15 SER 2 H -0.02 0.18 0.14 -0.55 8.46 8.21 2crwA15 SER 2 HA -0.02 0.13 0.78 -0.75 4.49 4.63 2crwA15 SER 2 HB2 -0.02 0.05 -0.16 -0.04 3.95 3.78 2crwA15 SER 2 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.87 2crwA15 SER 3 H -0.02 0.11 0.16 -0.55 8.46 8.17 2crwA15 SER 3 HA -0.02 0.24 0.91 -0.75 4.49 4.87 2crwA15 SER 3 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 2crwA15 SER 3 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 2crwA15 GLY 4 H -0.01 0.16 0.16 -0.55 8.43 8.19 2crwA15 GLY 4 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 2crwA15 GLY 4 HA3 -0.02 0.22 0.73 -0.51 4.01 4.43 2crwA15 SER 5 H -0.00 0.08 0.13 -0.55 8.46 8.13 2crwA15 SER 5 HA 0.00 0.08 0.38 -0.75 4.49 4.21 2crwA15 SER 5 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 2crwA15 SER 5 HB3 0.01 -0.04 -0.00 -0.04 3.93 3.86 2crwA15 SER 6 H 0.01 0.15 0.08 -0.55 8.46 8.16 2crwA15 SER 6 HA -0.00 0.24 0.87 -0.75 4.49 4.84 2crwA15 SER 6 HB2 -0.00 0.01 0.19 -0.04 3.95 4.11 2crwA15 SER 6 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 2crwA15 GLY 7 H 0.03 0.06 -0.36 -0.55 8.43 7.62 2crwA15 GLY 7 HA2 0.09 -0.05 0.34 -0.51 4.01 3.88 2crwA15 GLY 7 HA3 0.05 0.21 0.68 -0.51 4.01 4.45 2crwA15 MET 8 H 0.17 0.20 0.09 -0.55 8.47 8.39 2crwA15 MET 8 HA 0.09 0.18 0.84 -0.75 4.52 4.87 2crwA15 MET 8 HB2 0.06 0.03 0.05 -0.04 2.15 2.25 2crwA15 MET 8 HB3 0.06 -0.02 -0.16 -0.04 2.03 1.87 2crwA15 MET 8 HG2 0.13 0.07 -0.14 -0.04 2.63 2.65 2crwA15 MET 8 HG3 0.03 0.04 -0.05 -0.04 2.56 2.53 2crwA15 MET 8 HE3 0.19 0.00 0.01 -0.04 2.10 2.26 2crwA15 GLY 9 H 0.10 0.15 0.11 -0.55 8.43 8.24 2crwA15 GLY 9 HA2 0.13 0.02 0.36 -0.51 4.01 4.02 2crwA15 GLY 9 HA3 0.21 0.06 0.36 -0.51 4.01 4.12 2crwA15 ASP 10 H 0.10 -0.01 -0.18 -0.55 8.40 7.77 2crwA15 ASP 10 HA -0.03 0.04 0.30 -0.75 4.63 4.18 2crwA15 ASP 10 HB2 -0.06 0.13 -0.11 -0.04 2.71 2.63 2crwA15 ASP 10 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 2crwA15 PRO 11 HA -0.49 0.04 0.48 -0.51 4.44 3.96 2crwA15 PRO 11 HB2 -0.75 0.04 -0.06 -0.04 2.28 1.46 2crwA15 PRO 11 HB3 -2.82 0.06 0.04 -0.04 2.02 -0.75 2crwA15 PRO 11 HG2 -0.40 0.10 -0.15 -0.04 2.03 1.54 2crwA15 PRO 11 HG3 -0.91 -0.12 -0.28 -0.04 2.03 0.68 2crwA15 PRO 11 HD2 -0.34 0.16 0.16 -0.04 3.68 3.62 2crwA15 PRO 11 HD3 -1.23 0.09 0.18 -0.04 3.65 2.64 2crwA15 SER 12 H -0.07 0.14 0.21 -0.55 8.46 8.20 2crwA15 SER 12 HA -0.05 0.15 0.39 -0.75 4.49 4.23 2crwA15 SER 12 HB2 0.00 -0.09 0.08 -0.04 3.95 3.90 2crwA15 SER 12 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 2crwA15 LYS 13 H -0.02 0.15 0.15 -0.55 8.42 8.15 2crwA15 LYS 13 HA -0.04 0.17 0.39 -0.75 4.32 4.09 2crwA15 LYS 13 HB2 -0.01 0.07 0.16 -0.04 1.87 2.04 2crwA15 LYS 13 HB3 -0.01 -0.12 0.19 -0.04 1.79 1.80 2crwA15 LYS 13 HG2 -0.02 -0.03 -0.22 -0.04 1.46 1.15 2crwA15 LYS 13 HG3 -0.03 0.11 -0.00 -0.04 1.46 1.49 2crwA15 LYS 13 HD2 -0.02 0.09 0.03 -0.04 1.69 1.75 2crwA15 LYS 13 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 2crwA15 LYS 13 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2crwA15 LYS 13 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.97 2crwA15 GLN 14 H -0.01 0.10 -0.07 -0.55 8.47 7.93 2crwA15 GLN 14 HA -0.01 0.07 0.32 -0.75 4.36 3.99 2crwA15 GLN 14 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 2crwA15 GLN 14 HB3 0.00 0.07 0.00 -0.04 2.02 2.05 2crwA15 GLN 14 HG2 -0.00 0.02 0.06 -0.04 2.40 2.44 2crwA15 GLN 14 HG3 0.00 -0.05 0.07 -0.04 2.39 2.38 2crwA15 GLN 14 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 2crwA15 GLN 14 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2crwA15 ASP 15 H -0.01 0.03 -0.34 -0.55 8.40 7.53 2crwA15 ASP 15 HA 0.05 0.02 0.36 -0.75 4.63 4.30 2crwA15 ASP 15 HB2 -0.12 0.17 0.03 -0.04 2.71 2.73 2crwA15 ASP 15 HB3 0.09 0.02 0.01 -0.04 2.70 2.78 2crwA15 ILE 16 H -0.11 0.59 -0.17 -0.55 8.25 8.02 2crwA15 ILE 16 HA -0.20 -0.04 0.36 -0.75 4.18 3.55 2crwA15 ILE 16 HB -0.11 0.11 0.13 -0.04 1.89 1.97 2crwA15 ILE 16 HG12 -0.21 -0.13 -0.08 -0.04 1.49 1.03 2crwA15 ILE 16 HG13 -0.21 0.08 -0.14 -0.04 1.21 0.90 2crwA15 ILE 16 HG23 -0.39 -0.02 -0.06 -0.04 0.93 0.42 2crwA15 ILE 16 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 2crwA15 LEU 17 H -0.03 0.73 -0.10 -0.55 8.37 8.42 2crwA15 LEU 17 HA 0.08 -0.01 0.32 -0.75 4.35 3.98 2crwA15 LEU 17 HB2 0.00 0.25 0.15 -0.04 1.64 2.00 2crwA15 LEU 17 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2crwA15 LEU 17 HG -0.02 0.10 -0.17 -0.04 1.64 1.51 2crwA15 LEU 17 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2crwA15 LEU 17 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2crwA15 THR 18 H 0.00 0.45 -0.44 -0.55 8.28 7.75 2crwA15 THR 18 HA 0.02 0.00 0.42 -0.75 4.39 4.08 2crwA15 THR 18 HB 0.02 0.16 0.25 -0.04 4.32 4.71 2crwA15 THR 18 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.03 2crwA15 ILE 19 H 0.00 0.36 0.08 -0.55 8.25 8.14 2crwA15 ILE 19 HA 0.09 -0.00 0.31 -0.75 4.18 3.82 2crwA15 ILE 19 HB -0.35 0.12 0.08 -0.04 1.89 1.70 2crwA15 ILE 19 HG12 0.10 -0.06 -0.07 -0.04 1.49 1.41 2crwA15 ILE 19 HG13 0.24 -0.03 0.06 -0.04 1.21 1.44 2crwA15 ILE 19 HG23 -0.27 -0.02 -0.13 -0.04 0.93 0.47 2crwA15 ILE 19 HD13 0.07 0.01 0.03 -0.04 0.88 0.96 2crwA15 PHE 20 H -0.03 0.32 -0.86 -0.55 8.34 7.22 2crwA15 PHE 20 HA 0.08 0.04 0.63 -0.75 4.62 4.61 2crwA15 PHE 20 HB2 -0.06 0.16 0.09 -0.04 3.15 3.29 2crwA15 PHE 20 HB3 0.03 -0.09 -0.05 -0.04 3.06 2.92 2crwA15 PHE 20 HD2 -0.02 0.00 -0.10 -0.04 7.28 7.12 2crwA15 PHE 20 HE2 -0.74 0.01 -0.08 -0.04 7.38 6.53 2crwA15 PHE 20 HZ -1.24 0.03 -0.09 -0.04 7.32 5.97 2crwA15 LYS 21 H 0.14 0.77 0.26 -0.55 8.42 9.04 2crwA15 LYS 21 HA 0.06 -0.08 0.34 -0.75 4.32 3.88 2crwA15 LYS 21 HB2 0.03 -0.09 0.10 -0.04 1.87 1.87 2crwA15 LYS 21 HB3 0.05 0.24 0.23 -0.04 1.79 2.26 2crwA15 LYS 21 HG2 0.03 0.19 0.03 -0.04 1.46 1.67 2crwA15 LYS 21 HG3 0.02 -0.03 -0.38 -0.04 1.46 1.02 2crwA15 LYS 21 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2crwA15 LYS 21 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 2crwA15 LYS 21 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2crwA15 LYS 21 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2crwA15 ARG 22 H 0.09 0.38 -0.89 -0.55 8.46 7.49 2crwA15 ARG 22 HA 0.06 0.04 0.51 -0.75 4.34 4.20 2crwA15 ARG 22 HB2 0.07 -0.06 -0.05 -0.04 1.90 1.82 2crwA15 ARG 22 HB3 0.11 0.16 0.00 -0.04 1.80 2.03 2crwA15 ARG 22 HG2 0.12 0.04 -0.19 -0.04 1.67 1.60 2crwA15 ARG 22 HG3 0.09 -0.04 -0.01 -0.04 1.67 1.66 2crwA15 ARG 22 HD2 0.09 -0.04 -0.04 -0.04 3.22 3.19 2crwA15 ARG 22 HD3 0.25 0.01 -0.04 -0.04 3.22 3.40 2crwA15 LEU 23 H 0.15 0.31 0.07 -0.55 8.37 8.35 2crwA15 LEU 23 HA 0.15 0.06 0.56 -0.75 4.35 4.36 2crwA15 LEU 23 HB2 0.38 -0.01 0.25 -0.04 1.64 2.21 2crwA15 LEU 23 HB3 0.41 -0.09 0.02 -0.04 1.64 1.94 2crwA15 LEU 23 HG 0.17 0.08 0.02 -0.04 1.64 1.87 2crwA15 LEU 23 HD13 0.12 0.06 0.00 -0.04 0.93 1.06 2crwA15 LEU 23 HD23 0.10 0.02 -0.28 -0.04 0.89 0.69 2crwA15 ARG 24 H 0.22 0.47 0.06 -0.55 8.46 8.66 2crwA15 ARG 24 HA -0.23 -0.04 0.11 -0.75 4.34 3.43 2crwA15 ARG 24 HB2 0.01 0.03 -0.13 -0.04 1.90 1.77 2crwA15 ARG 24 HB3 -0.12 -0.05 -0.09 -0.04 1.80 1.50 2crwA15 ARG 24 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 2crwA15 ARG 24 HG3 0.24 0.08 -0.21 -0.04 1.67 1.74 2crwA15 ARG 24 HD2 -0.13 -0.03 -0.11 -0.04 3.22 2.91 2crwA15 ARG 24 HD3 -0.09 -0.01 -0.12 -0.04 3.22 2.96 2crwA15 SER 25 H 0.04 0.26 -0.59 -0.55 8.46 7.62 2crwA15 SER 25 HA -0.00 -0.07 0.28 -0.75 4.49 3.95 2crwA15 SER 25 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 2crwA15 SER 25 HB3 0.04 0.22 0.05 -0.04 3.93 4.20 2crwA15 VAL 26 H 0.04 0.51 -0.33 -0.55 8.24 7.92 2crwA15 VAL 26 HA 0.03 0.06 0.47 -0.75 4.13 3.94 2crwA15 VAL 26 HB 0.07 -0.08 0.22 -0.04 2.12 2.29 2crwA15 VAL 26 HG13 0.06 -0.05 0.05 -0.04 0.97 1.00 2crwA15 VAL 26 HG23 0.07 0.07 0.19 -0.04 0.95 1.24 2crwA15 PRO 27 HA -0.00 0.13 0.44 -0.51 4.44 4.50 2crwA15 PRO 27 HB2 0.01 0.01 0.15 -0.04 2.28 2.42 2crwA15 PRO 27 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 2crwA15 PRO 27 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 2crwA15 PRO 27 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2crwA15 PRO 27 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 2crwA15 PRO 27 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 2crwA15 THR 28 H 0.04 0.01 -0.95 -0.55 8.28 6.82 2crwA15 THR 28 HA 0.06 0.27 0.88 -0.75 4.39 4.85 2crwA15 THR 28 HB 0.11 -0.05 0.13 -0.04 4.32 4.47 2crwA15 THR 28 HG23 0.06 0.00 -0.20 -0.04 1.22 1.05 2crwA15 ASN 29 H 0.02 0.33 0.03 -0.55 8.53 8.37 2crwA15 ASN 29 HA 0.18 0.09 0.92 -0.75 4.76 5.19 2crwA15 ASN 29 HB2 0.03 0.43 -0.08 -0.04 2.88 3.22 2crwA15 ASN 29 HB3 0.11 -0.05 -0.14 -0.04 2.79 2.67 2crwA15 ASN 29 HD21 0.18 0.13 0.12 -0.04 7.03 7.42 2crwA15 ASN 29 HD22 0.18 0.07 0.10 -0.04 7.74 8.06 2crwA15 LYS 30 H -0.10 0.38 0.11 -0.55 8.42 8.27 2crwA15 LYS 30 HA -0.35 0.04 0.48 -0.75 4.32 3.73 2crwA15 LYS 30 HB2 -0.10 -0.19 0.17 -0.04 1.87 1.71 2crwA15 LYS 30 HB3 -0.11 0.44 0.14 -0.04 1.79 2.21 2crwA15 LYS 30 HG2 -0.04 0.10 0.10 -0.04 1.46 1.57 2crwA15 LYS 30 HG3 -0.05 -0.07 -0.24 -0.04 1.46 1.06 2crwA15 LYS 30 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2crwA15 LYS 30 HD3 -0.04 -0.12 -0.01 -0.04 1.68 1.47 2crwA15 LYS 30 HE2 -0.04 -0.10 -0.07 -0.04 2.99 2.74 2crwA15 LYS 30 HE3 -0.03 0.29 -0.41 -0.04 2.99 2.81 2crwA15 VAL 31 H -0.07 0.09 -1.14 -0.55 8.24 6.57 2crwA15 VAL 31 HA -0.01 0.27 0.49 -0.75 4.13 4.13 2crwA15 VAL 31 HB 0.01 0.05 -0.27 -0.04 2.12 1.88 2crwA15 VAL 31 HG13 -0.01 0.06 -0.29 -0.04 0.97 0.69 2crwA15 VAL 31 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 2crwA15 CYS 32 H 0.06 0.72 -0.18 -0.55 8.50 8.55 2crwA15 CYS 32 HA 0.21 0.12 0.06 -0.75 4.58 4.22 2crwA15 CYS 32 HB2 0.11 0.10 -0.05 -0.04 2.97 3.10 2crwA15 CYS 32 HB3 0.06 -0.44 0.24 -0.04 2.97 2.80 2crwA15 PHE 33 H 0.35 0.31 0.31 -0.55 8.34 8.76 2crwA15 PHE 33 HA 0.07 0.16 0.34 -0.75 4.62 4.44 2crwA15 PHE 33 HB2 0.13 -0.03 0.26 -0.04 3.15 3.47 2crwA15 PHE 33 HB3 0.12 -0.02 0.24 -0.04 3.06 3.36 2crwA15 PHE 33 HD2 0.07 -0.06 -0.09 -0.04 7.28 7.16 2crwA15 PHE 33 HE2 -0.05 -0.04 -0.11 -0.04 7.38 7.14 2crwA15 PHE 33 HZ -0.31 0.01 -0.10 -0.04 7.32 6.87 2crwA15 ASP 34 H 0.20 -0.05 -0.42 -0.55 8.40 7.59 2crwA15 ASP 34 HA -0.19 0.16 0.41 -0.75 4.63 4.26 2crwA15 ASP 34 HB2 0.18 -0.02 0.09 -0.04 2.71 2.92 2crwA15 ASP 34 HB3 0.05 -0.22 0.12 -0.04 2.70 2.61 2crwA15 CYS 35 H 0.01 -0.20 0.01 -0.55 8.50 7.76 2crwA15 CYS 35 HA -0.07 0.27 0.82 -0.75 4.58 4.86 2crwA15 CYS 35 HB2 -0.02 0.09 -0.00 -0.04 2.97 3.00 2crwA15 CYS 35 HB3 -0.02 0.00 0.03 -0.04 2.97 2.94 2crwA15 GLY 36 H 0.01 -0.31 0.16 -0.55 8.43 7.75 2crwA15 GLY 36 HA2 0.01 0.20 -0.07 -0.51 4.01 3.64 2crwA15 GLY 36 HA3 -0.01 0.24 0.78 -0.51 4.01 4.51 2crwA15 ALA 37 H 0.02 -0.20 0.12 -0.55 8.40 7.80 2crwA15 ALA 37 HA 0.01 0.09 0.39 -0.75 4.34 4.08 2crwA15 ALA 37 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 2crwA15 LYS 38 H 0.00 0.07 0.23 -0.55 8.42 8.17 2crwA15 LYS 38 HA -0.02 0.36 0.68 -0.75 4.32 4.58 2crwA15 LYS 38 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 2crwA15 LYS 38 HB3 -0.02 0.05 0.09 -0.04 1.79 1.86 2crwA15 LYS 38 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2crwA15 LYS 38 HG3 -0.01 0.12 0.06 -0.04 1.46 1.60 2crwA15 LYS 38 HD2 -0.00 -0.05 0.13 -0.04 1.69 1.73 2crwA15 LYS 38 HD3 -0.00 -0.05 0.09 -0.04 1.68 1.68 2crwA15 LYS 38 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 2crwA15 LYS 38 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2crwA15 ASN 39 H -0.06 0.74 0.34 -0.55 8.53 9.00 2crwA15 ASN 39 HA -0.07 0.05 0.31 -0.75 4.76 4.29 2crwA15 ASN 39 HB2 -0.03 -0.02 -0.22 -0.04 2.88 2.57 2crwA15 ASN 39 HB3 -0.00 0.08 0.36 -0.04 2.79 3.18 2crwA15 ASN 39 HD21 -0.01 0.01 0.07 -0.04 7.03 7.05 2crwA15 ASN 39 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 2crwA15 PRO 40 HA 0.14 -0.12 0.34 -0.51 4.44 4.28 2crwA15 PRO 40 HB2 0.31 0.14 0.08 -0.04 2.28 2.77 2crwA15 PRO 40 HB3 0.15 -0.19 -0.20 -0.04 2.02 1.74 2crwA15 PRO 40 HG2 -0.21 0.11 -0.03 -0.04 2.03 1.86 2crwA15 PRO 40 HG3 -0.03 -0.02 -0.47 -0.04 2.03 1.47 2crwA15 PRO 40 HD2 -0.18 0.07 0.04 -0.04 3.68 3.56 2crwA15 PRO 40 HD3 -0.05 0.30 -0.13 -0.04 3.65 3.73 2crwA15 SER 41 H 0.09 0.37 0.37 -0.55 8.46 8.74 2crwA15 SER 41 HA -0.06 0.04 0.32 -0.75 4.49 4.04 2crwA15 SER 41 HB2 -0.24 -0.16 0.11 -0.04 3.95 3.62 2crwA15 SER 41 HB3 -0.05 0.13 0.20 -0.04 3.93 4.17 2crwA15 TRP 42 H 0.37 -0.07 -0.16 -0.55 7.97 7.57 2crwA15 TRP 42 HA 0.08 -0.01 0.36 -0.75 4.62 4.29 2crwA15 TRP 42 HB2 0.05 0.01 -0.41 -0.04 3.23 2.83 2crwA15 TRP 42 HB3 0.03 -0.02 -0.19 -0.04 3.23 3.01 2crwA15 TRP 42 HD1 0.03 -0.15 0.04 -0.04 7.22 7.10 2crwA15 TRP 42 HE1 0.01 0.03 0.05 -0.04 10.20 10.25 2crwA15 TRP 42 HE3 0.00 -0.02 -0.17 -0.04 7.59 7.36 2crwA15 TRP 42 HZ2 0.00 0.05 -0.01 -0.04 7.44 7.43 2crwA15 TRP 42 HZ3 -0.03 0.05 -0.12 -0.04 7.13 6.99 2crwA15 TRP 42 HH2 -0.01 0.06 -0.05 -0.04 7.19 7.15 2crwA15 ALA 43 H 0.33 0.14 0.05 -0.55 8.40 8.37 2crwA15 ALA 43 HA 0.10 -0.04 0.79 -0.75 4.34 4.44 2crwA15 ALA 43 HB3 0.03 0.04 -0.09 -0.04 1.41 1.36 2crwA15 SER 44 H 0.02 0.45 0.10 -0.55 8.46 8.48 2crwA15 SER 44 HA 0.06 0.22 0.84 -0.75 4.49 4.85 2crwA15 SER 44 HB2 -0.26 -0.01 -0.10 -0.04 3.95 3.54 2crwA15 SER 44 HB3 -0.11 0.01 0.01 -0.04 3.93 3.80 2crwA15 ILE 45 H 0.08 0.36 0.19 -0.55 8.25 8.33 2crwA15 ILE 45 HA 0.15 0.13 0.36 -0.75 4.18 4.07 2crwA15 ILE 45 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 2crwA15 ILE 45 HG12 -0.05 0.09 -0.03 -0.04 1.49 1.46 2crwA15 ILE 45 HG13 -0.10 0.05 -0.01 -0.04 1.21 1.11 2crwA15 ILE 45 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.90 2crwA15 ILE 45 HD13 -0.70 -0.02 -0.09 -0.04 0.88 0.03 2crwA15 THR 46 H 0.10 0.13 -0.03 -0.55 8.28 7.93 2crwA15 THR 46 HA 0.01 0.10 0.33 -0.75 4.39 4.08 2crwA15 THR 46 HB 0.19 -0.05 0.07 -0.04 4.32 4.48 2crwA15 THR 46 HG23 -0.09 0.11 -0.00 -0.04 1.22 1.20 2crwA15 TYR 47 H 0.25 0.00 -0.32 -0.55 8.29 7.68 2crwA15 TYR 47 HA 0.18 0.22 0.65 -0.75 4.56 4.85 2crwA15 TYR 47 HB2 -0.02 -0.10 -0.02 -0.04 3.06 2.88 2crwA15 TYR 47 HB3 -0.31 0.02 0.10 -0.04 2.98 2.75 2crwA15 TYR 47 HD2 -0.17 -0.06 -0.01 -0.04 7.15 6.88 2crwA15 TYR 47 HE2 0.07 0.07 0.03 -0.04 6.85 6.97 2crwA15 GLY 48 H 0.13 0.34 -0.79 -0.55 8.43 7.56 2crwA15 GLY 48 HA2 0.09 -0.03 0.24 -0.51 4.01 3.80 2crwA15 GLY 48 HA3 0.12 0.09 0.25 -0.51 4.01 3.96 2crwA15 VAL 49 H 0.03 0.33 -0.22 -0.55 8.24 7.83 2crwA15 VAL 49 HA 0.03 0.15 0.82 -0.75 4.13 4.38 2crwA15 VAL 49 HB -0.04 -0.11 0.08 -0.04 2.12 2.01 2crwA15 VAL 49 HG13 -0.37 0.06 -0.13 -0.04 0.97 0.49 2crwA15 VAL 49 HG23 -0.06 -0.06 -0.19 -0.04 0.95 0.60 2crwA15 PHE 50 H 0.31 0.14 0.21 -0.55 8.34 8.44 2crwA15 PHE 50 HA 0.15 0.21 0.96 -0.75 4.62 5.18 2crwA15 PHE 50 HB2 0.14 -0.02 0.13 -0.04 3.15 3.36 2crwA15 PHE 50 HB3 0.11 0.02 -0.03 -0.04 3.06 3.12 2crwA15 PHE 50 HD2 0.09 0.10 0.08 -0.04 7.28 7.51 2crwA15 PHE 50 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 2crwA15 PHE 50 HZ 0.33 -0.07 -0.07 -0.04 7.32 7.47 2crwA15 LEU 51 H 0.30 0.83 0.15 -0.55 8.37 9.10 2crwA15 LEU 51 HA 0.17 0.01 0.81 -0.75 4.35 4.58 2crwA15 LEU 51 HB2 0.10 -0.00 -0.27 -0.04 1.64 1.42 2crwA15 LEU 51 HB3 0.02 -0.17 0.00 -0.04 1.64 1.45 2crwA15 LEU 51 HG 0.01 -0.01 -0.69 -0.04 1.64 0.91 2crwA15 LEU 51 HD13 -0.48 0.01 -0.22 -0.04 0.93 0.20 2crwA15 LEU 51 HD23 0.12 0.05 -0.10 -0.04 0.89 0.92 2crwA15 CYS 52 H 0.07 0.06 0.19 -0.55 8.50 8.27 2crwA15 CYS 52 HA 0.24 0.26 0.96 -0.75 4.58 5.29 2crwA15 CYS 52 HB2 0.08 0.10 0.12 -0.04 2.97 3.22 2crwA15 CYS 52 HB3 0.09 0.13 0.04 -0.04 2.97 3.19 2crwA15 ILE 53 H 0.29 0.25 0.16 -0.55 8.25 8.40 2crwA15 ILE 53 HA -1.10 0.05 0.27 -0.75 4.18 2.65 2crwA15 ILE 53 HB 0.49 0.02 0.15 -0.04 1.89 2.50 2crwA15 ILE 53 HG12 0.10 0.06 -0.02 -0.04 1.49 1.59 2crwA15 ILE 53 HG13 -0.12 0.03 -0.04 -0.04 1.21 1.05 2crwA15 ILE 53 HG23 0.07 -0.03 -0.01 -0.04 0.93 0.92 2crwA15 ILE 53 HD13 0.33 0.00 0.03 -0.04 0.88 1.20 2crwA15 ASP 54 H -0.05 -0.10 -0.80 -0.55 8.40 6.91 2crwA15 ASP 54 HA -0.10 0.17 0.47 -0.75 4.63 4.42 2crwA15 ASP 54 HB2 -0.02 0.03 0.06 -0.04 2.71 2.73 2crwA15 ASP 54 HB3 -0.03 -0.19 0.14 -0.04 2.70 2.58 2crwA15 CYS 55 H -0.04 -0.01 0.10 -0.55 8.50 8.00 2crwA15 CYS 55 HA -0.02 0.11 0.38 -0.75 4.58 4.30 2crwA15 CYS 55 HB2 0.02 -0.23 0.21 -0.04 2.97 2.93 2crwA15 CYS 55 HB3 0.08 0.10 0.02 -0.04 2.97 3.13 2crwA15 SER 56 H -0.15 0.37 -0.15 -0.55 8.46 7.99 2crwA15 SER 56 HA -0.17 -0.00 0.16 -0.75 4.49 3.73 2crwA15 SER 56 HB2 -0.66 0.01 -0.20 -0.04 3.95 3.06 2crwA15 SER 56 HB3 -0.33 -0.10 -0.32 -0.04 3.93 3.14 2crwA15 GLY 57 H -0.33 0.34 -0.66 -0.55 8.43 7.23 2crwA15 GLY 57 HA2 -0.26 -0.03 0.32 -0.51 4.01 3.54 2crwA15 GLY 57 HA3 -0.19 0.13 0.30 -0.51 4.01 3.74 2crwA15 SER 58 H -0.09 0.50 -0.04 -0.55 8.46 8.28 2crwA15 SER 58 HA -0.08 0.02 0.36 -0.75 4.49 4.03 2crwA15 SER 58 HB2 -0.02 0.16 0.16 -0.04 3.95 4.21 2crwA15 SER 58 HB3 -0.09 -0.05 -0.07 -0.04 3.93 3.68 2crwA15 HIS 59 H 0.03 0.29 -0.30 -0.55 8.41 7.89 2crwA15 HIS 59 HA -0.21 0.03 0.35 -0.75 4.63 4.04 2crwA15 HIS 59 HB2 -0.17 0.11 0.06 -0.04 3.26 3.23 2crwA15 HIS 59 HB3 -0.17 0.09 -0.16 -0.04 3.20 2.93 2crwA15 HIS 59 HD2 -0.16 -0.03 -0.19 -0.04 6.97 6.54 2crwA15 HIS 59 HE1 -1.20 0.05 -0.09 -0.04 7.75 6.47 2crwA15 ARG 60 H -0.08 0.51 -0.10 -0.55 8.46 8.24 2crwA15 ARG 60 HA -0.11 -0.03 0.28 -0.75 4.34 3.73 2crwA15 ARG 60 HB2 -0.13 0.20 0.11 -0.04 1.90 2.04 2crwA15 ARG 60 HB3 -0.10 -0.04 0.01 -0.04 1.80 1.63 2crwA15 ARG 60 HG2 -0.12 -0.06 -0.01 -0.04 1.67 1.45 2crwA15 ARG 60 HG3 -0.18 0.08 -0.06 -0.04 1.67 1.47 2crwA15 ARG 60 HD2 -0.39 -0.10 -0.14 -0.04 3.22 2.55 2crwA15 ARG 60 HD3 -0.29 0.01 -0.10 -0.04 3.22 2.80 2crwA15 SER 61 H -0.09 0.34 -0.62 -0.55 8.46 7.55 2crwA15 SER 61 HA -0.06 0.02 0.43 -0.75 4.49 4.13 2crwA15 SER 61 HB2 -0.06 -0.05 0.06 -0.04 3.95 3.85 2crwA15 SER 61 HB3 -0.08 0.24 0.18 -0.04 3.93 4.22 2crwA15 LEU 62 H -0.12 0.35 0.00 -0.55 8.37 8.06 2crwA15 LEU 62 HA -0.07 -0.03 0.35 -0.75 4.35 3.84 2crwA15 LEU 62 HB2 -0.18 0.13 0.09 -0.04 1.64 1.65 2crwA15 LEU 62 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.44 2crwA15 LEU 62 HG -0.18 0.14 0.08 -0.04 1.64 1.64 2crwA15 LEU 62 HD13 -0.42 -0.02 -0.08 -0.04 0.93 0.36 2crwA15 LEU 62 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 2crwA15 GLY 63 H -0.15 0.32 -0.57 -0.55 8.43 7.49 2crwA15 GLY 63 HA2 -0.08 0.07 0.33 -0.51 4.01 3.81 2crwA15 GLY 63 HA3 -0.42 0.18 0.91 -0.51 4.01 4.17 2crwA15 VAL 64 H -0.05 0.23 0.11 -0.55 8.24 7.98 2crwA15 VAL 64 HA -0.12 0.09 0.14 -0.75 4.13 3.49 2crwA15 VAL 64 HB 0.07 0.00 0.05 -0.04 2.12 2.19 2crwA15 VAL 64 HG13 -0.17 0.01 0.10 -0.04 0.97 0.87 2crwA15 VAL 64 HG23 0.16 -0.03 -0.07 -0.04 0.95 0.97 2crwA15 HIS 65 H 0.02 -0.01 -0.71 -0.55 8.41 7.17 2crwA15 HIS 65 HA 0.08 0.07 0.38 -0.75 4.63 4.41 2crwA15 HIS 65 HB2 0.03 0.05 -0.04 -0.04 3.26 3.26 2crwA15 HIS 65 HB3 0.04 -0.03 0.01 -0.04 3.20 3.17 2crwA15 HIS 65 HD2 0.03 0.02 -0.15 -0.04 6.97 6.82 2crwA15 HIS 65 HE1 0.00 0.06 0.13 -0.04 7.75 7.90 2crwA15 LEU 66 H -0.76 0.30 -0.19 -0.55 8.37 7.17 2crwA15 LEU 66 HA 0.02 0.07 0.45 -0.75 4.35 4.13 2crwA15 LEU 66 HB2 -0.37 0.05 -0.07 -0.04 1.64 1.20 2crwA15 LEU 66 HB3 -0.16 -0.03 -0.13 -0.04 1.64 1.28 2crwA15 LEU 66 HG 0.05 0.00 -0.01 -0.04 1.64 1.64 2crwA15 LEU 66 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 2crwA15 LEU 66 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2crwA15 SER 67 H -0.08 0.52 -0.30 -0.55 8.46 8.05 2crwA15 SER 67 HA 0.15 0.04 0.50 -0.75 4.49 4.42 2crwA15 SER 67 HB2 0.06 -0.01 -0.17 -0.04 3.95 3.79 2crwA15 SER 67 HB3 0.31 -0.11 -0.14 -0.04 3.93 3.95 2crwA15 PHE 68 H 0.19 0.13 0.04 -0.55 8.34 8.15 2crwA15 PHE 68 HA -0.03 0.04 0.60 -0.75 4.62 4.48 2crwA15 PHE 68 HB2 -0.04 0.18 0.14 -0.04 3.15 3.39 2crwA15 PHE 68 HB3 -0.08 -0.14 0.08 -0.04 3.06 2.89 2crwA15 PHE 68 HD2 -0.11 0.03 -0.14 -0.04 7.28 7.02 2crwA15 PHE 68 HE2 -0.11 -0.01 -0.00 -0.04 7.38 7.22 2crwA15 PHE 68 HZ -0.07 -0.02 0.01 -0.04 7.32 7.20 2crwA15 ILE 69 H -0.46 0.16 0.20 -0.55 8.25 7.61 2crwA15 ILE 69 HA 0.06 0.18 0.85 -0.75 4.18 4.52 2crwA15 ILE 69 HB 0.06 0.00 -0.05 -0.04 1.89 1.86 2crwA15 ILE 69 HG12 -0.13 0.08 -0.06 -0.04 1.49 1.35 2crwA15 ILE 69 HG13 -0.08 -0.00 -0.11 -0.04 1.21 0.97 2crwA15 ILE 69 HG23 0.28 -0.05 -0.13 -0.04 0.93 0.99 2crwA15 ILE 69 HD13 -0.06 0.07 -0.35 -0.04 0.88 0.51 2crwA15 ARG 70 H 0.22 0.27 0.14 -0.55 8.46 8.54 2crwA15 ARG 70 HA 0.06 -0.05 0.52 -0.75 4.34 4.12 2crwA15 ARG 70 HB2 -0.45 -0.01 -0.12 -0.04 1.90 1.28 2crwA15 ARG 70 HB3 -0.35 0.12 -0.04 -0.04 1.80 1.49 2crwA15 ARG 70 HG2 -0.03 -0.05 0.21 -0.04 1.67 1.76 2crwA15 ARG 70 HG3 0.13 0.04 -0.20 -0.04 1.67 1.60 2crwA15 ARG 70 HD2 -0.29 0.01 -0.07 -0.04 3.22 2.82 2crwA15 ARG 70 HD3 -1.50 -0.03 -0.11 -0.04 3.22 1.54 2crwA15 SER 71 H -0.04 0.04 0.10 -0.55 8.46 8.02 2crwA15 SER 71 HA -0.18 0.12 0.38 -0.75 4.49 4.05 2crwA15 SER 71 HB2 -0.19 -0.16 0.11 -0.04 3.95 3.67 2crwA15 SER 71 HB3 -0.31 -0.20 0.16 -0.04 3.93 3.54 2crwA15 THR 72 H -0.19 -0.10 0.18 -0.55 8.28 7.63 2crwA15 THR 72 HA -0.30 0.32 0.89 -0.75 4.39 4.54 2crwA15 THR 72 HB -0.69 -0.00 -0.06 -0.04 4.32 3.53 2crwA15 THR 72 HG23 -1.02 0.09 -0.12 -0.04 1.22 0.13 2crwA15 GLU 73 H -0.18 -0.05 0.16 -0.55 8.60 7.98 2crwA15 GLU 73 HA -0.10 0.19 0.48 -0.75 4.29 4.11 2crwA15 GLU 73 HB2 -0.11 -0.12 0.12 -0.04 2.09 1.94 2crwA15 GLU 73 HB3 -0.07 0.06 0.02 -0.04 1.99 1.96 2crwA15 GLU 73 HG2 -0.14 -0.05 0.05 -0.04 2.34 2.16 2crwA15 GLU 73 HG3 -0.10 0.00 0.05 -0.04 2.34 2.26 2crwA15 LEU 74 H -0.13 -0.10 -0.03 -0.55 8.37 7.57 2crwA15 LEU 74 HA -0.05 0.17 0.47 -0.75 4.35 4.19 2crwA15 LEU 74 HB2 -0.14 -0.17 0.11 -0.04 1.64 1.40 2crwA15 LEU 74 HB3 -0.07 0.07 -0.00 -0.04 1.64 1.60 2crwA15 LEU 74 HG -0.13 -0.09 0.05 -0.04 1.64 1.43 2crwA15 LEU 74 HD13 -0.20 0.00 0.02 -0.04 0.93 0.71 2crwA15 LEU 74 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.80 2crwA15 ASP 75 H -0.04 -0.10 -0.17 -0.55 8.40 7.54 2crwA15 ASP 75 HA 0.09 -0.02 0.33 -0.75 4.63 4.28 2crwA15 ASP 75 HB2 0.29 0.01 -0.14 -0.04 2.71 2.83 2crwA15 ASP 75 HB3 0.39 0.10 -0.16 -0.04 2.70 2.99 2crwA15 SER 76 H 0.12 0.03 0.23 -0.55 8.46 8.29 2crwA15 SER 76 HA 0.12 0.29 0.82 -0.75 4.49 4.97 2crwA15 SER 76 HB2 0.02 -0.08 0.10 -0.04 3.95 3.94 2crwA15 SER 76 HB3 0.03 0.20 -0.04 -0.04 3.93 4.08 2crwA15 ASN 77 H 0.15 -0.08 0.05 -0.55 8.53 8.11 2crwA15 ASN 77 HA 0.06 0.18 0.52 -0.75 4.76 4.76 2crwA15 ASN 77 HB2 0.04 -0.05 0.12 -0.04 2.88 2.95 2crwA15 ASN 77 HB3 0.04 -0.02 0.14 -0.04 2.79 2.91 2crwA15 ASN 77 HD21 0.02 -0.04 0.03 -0.04 7.03 7.01 2crwA15 ASN 77 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2crwA15 TRP 78 H 0.35 0.43 -0.94 -0.55 7.97 7.26 2crwA15 TRP 78 HA -0.02 0.05 0.32 -0.75 4.62 4.22 2crwA15 TRP 78 HB2 -0.07 0.12 -0.08 -0.04 3.23 3.16 2crwA15 TRP 78 HB3 -0.07 -0.11 0.03 -0.04 3.23 3.03 2crwA15 TRP 78 HD1 0.02 -0.23 -0.63 -0.04 7.22 6.35 2crwA15 TRP 78 HE1 0.05 0.17 -0.16 -0.04 10.20 10.22 2crwA15 TRP 78 HE3 -0.02 -0.12 -0.27 -0.04 7.59 7.14 2crwA15 TRP 78 HZ2 0.15 0.38 -0.07 -0.04 7.44 7.85 2crwA15 TRP 78 HZ3 0.01 0.18 -0.16 -0.04 7.13 7.12 2crwA15 TRP 78 HH2 0.18 -0.02 -0.14 -0.04 7.19 7.16 2crwA15 SER 79 H 0.23 0.14 0.12 -0.55 8.46 8.40 2crwA15 SER 79 HA -0.03 0.28 0.92 -0.75 4.49 4.90 2crwA15 SER 79 HB2 -0.03 0.13 -0.08 -0.04 3.95 3.93 2crwA15 SER 79 HB3 0.09 -0.26 0.05 -0.04 3.93 3.76 2crwA15 TRP 80 H 0.11 0.24 0.15 -0.55 7.97 7.93 2crwA15 TRP 80 HA 0.09 0.12 0.38 -0.75 4.62 4.45 2crwA15 TRP 80 HB2 0.09 -0.09 0.11 -0.04 3.23 3.30 2crwA15 TRP 80 HB3 0.08 0.12 -0.02 -0.04 3.23 3.37 2crwA15 TRP 80 HD1 0.06 -0.06 -0.00 -0.04 7.22 7.17 2crwA15 TRP 80 HE1 0.05 0.66 0.09 -0.04 10.20 10.96 2crwA15 TRP 80 HE3 0.07 -0.09 0.09 -0.04 7.59 7.62 2crwA15 TRP 80 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 2crwA15 TRP 80 HZ3 0.10 -0.04 -0.01 -0.04 7.13 7.14 2crwA15 TRP 80 HH2 0.06 -0.10 -0.02 -0.04 7.19 7.09 2crwA15 PHE 81 H 0.36 0.02 -0.31 -0.55 8.34 7.86 2crwA15 PHE 81 HA 0.10 0.19 0.45 -0.75 4.62 4.60 2crwA15 PHE 81 HB2 0.07 -0.01 0.03 -0.04 3.15 3.19 2crwA15 PHE 81 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.99 2crwA15 PHE 81 HD2 0.00 -0.03 -0.14 -0.04 7.28 7.07 2crwA15 PHE 81 HE2 -0.02 -0.00 -0.00 -0.04 7.38 7.31 2crwA15 PHE 81 HZ -0.03 0.24 0.10 -0.04 7.32 7.59 2crwA15 GLN 82 H 0.22 -0.01 -0.20 -0.55 8.47 7.94 2crwA15 GLN 82 HA 0.12 0.12 0.38 -0.75 4.36 4.23 2crwA15 GLN 82 HB2 0.19 -0.10 0.12 -0.04 2.15 2.32 2crwA15 GLN 82 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 2crwA15 GLN 82 HG2 -0.11 0.05 -0.02 -0.04 2.40 2.27 2crwA15 GLN 82 HG3 0.03 -0.09 0.01 -0.04 2.39 2.31 2crwA15 GLN 82 HE21 -0.25 0.01 -0.04 -0.04 6.97 6.65 2crwA15 GLN 82 HE22 -0.36 0.06 -0.05 -0.04 7.69 7.30 2crwA15 LEU 83 H 0.21 0.48 -0.30 -0.55 8.37 8.21 2crwA15 LEU 83 HA -0.02 0.06 0.37 -0.75 4.35 4.00 2crwA15 LEU 83 HB2 0.17 0.10 0.13 -0.04 1.64 2.00 2crwA15 LEU 83 HB3 0.06 0.03 -0.04 -0.04 1.64 1.64 2crwA15 LEU 83 HG -0.17 -0.01 -0.09 -0.04 1.64 1.33 2crwA15 LEU 83 HD13 -0.47 0.00 0.00 -0.04 0.93 0.42 2crwA15 LEU 83 HD23 0.12 -0.06 -0.19 -0.04 0.89 0.72 2crwA15 ARG 84 H 0.05 0.42 -0.05 -0.55 8.46 8.33 2crwA15 ARG 84 HA -0.10 0.02 0.38 -0.75 4.34 3.89 2crwA15 ARG 84 HB2 -0.24 0.06 0.12 -0.04 1.90 1.80 2crwA15 ARG 84 HB3 -0.24 -0.05 0.10 -0.04 1.80 1.57 2crwA15 ARG 84 HG2 0.06 0.28 0.18 -0.04 1.67 2.15 2crwA15 ARG 84 HG3 -0.12 0.05 -0.15 -0.04 1.67 1.40 2crwA15 ARG 84 HD2 -0.27 -0.06 0.01 -0.04 3.22 2.86 2crwA15 ARG 84 HD3 0.12 -0.12 -0.02 -0.04 3.22 3.15 2crwA15 CYS 85 H -0.10 0.31 -0.51 -0.55 8.50 7.65 2crwA15 CYS 85 HA -0.14 0.01 0.31 -0.75 4.58 4.01 2crwA15 CYS 85 HB2 0.05 0.19 0.11 -0.04 2.97 3.27 2crwA15 CYS 85 HB3 0.02 0.10 -0.02 -0.04 2.97 3.02 2crwA15 MET 86 H 0.01 0.40 -0.31 -0.55 8.47 8.02 2crwA15 MET 86 HA 0.03 0.00 0.38 -0.75 4.52 4.18 2crwA15 MET 86 HB2 -0.17 0.09 0.01 -0.04 2.15 2.04 2crwA15 MET 86 HB3 -0.04 -0.08 -0.06 -0.04 2.03 1.81 2crwA15 MET 86 HG2 0.14 0.27 0.13 -0.04 2.63 3.13 2crwA15 MET 86 HG3 -0.07 -0.06 -0.06 -0.04 2.56 2.32 2crwA15 MET 86 HE3 -0.13 0.04 -0.30 -0.04 2.10 1.67 2crwA15 GLN 87 H -0.05 0.23 -0.23 -0.55 8.47 7.86 2crwA15 GLN 87 HA 0.04 0.03 0.45 -0.75 4.36 4.13 2crwA15 GLN 87 HB2 -0.11 -0.01 0.20 -0.04 2.15 2.19 2crwA15 GLN 87 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2crwA15 GLN 87 HG2 0.00 0.07 0.04 -0.04 2.40 2.47 2crwA15 GLN 87 HG3 -0.05 0.07 0.06 -0.04 2.39 2.42 2crwA15 GLN 87 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 2crwA15 GLN 87 HE22 0.27 -0.03 0.00 -0.04 7.69 7.89 2crwA15 VAL 88 H -0.10 0.63 0.08 -0.55 8.24 8.31 2crwA15 VAL 88 HA -0.08 -0.05 0.32 -0.75 4.13 3.57 2crwA15 VAL 88 HB -0.11 -0.09 0.02 -0.04 2.12 1.90 2crwA15 VAL 88 HG13 -0.19 -0.02 -0.28 -0.04 0.97 0.44 2crwA15 VAL 88 HG23 -0.12 0.06 -0.02 -0.04 0.95 0.83 2crwA15 GLY 89 H 0.00 0.18 -0.95 -0.55 8.43 7.11 2crwA15 GLY 89 HA2 0.04 0.04 0.85 -0.51 4.01 4.44 2crwA15 GLY 89 HA3 0.11 -0.02 0.37 -0.51 4.01 3.97 2crwA15 GLY 90 H 0.19 0.33 0.31 -0.55 8.43 8.71 2crwA15 GLY 90 HA2 0.18 0.07 0.51 -0.51 4.01 4.25 2crwA15 GLY 90 HA3 0.17 0.12 0.99 -0.51 4.01 4.78 2crwA15 ASN 91 H 0.25 0.17 0.21 -0.55 8.53 8.62 2crwA15 ASN 91 HA 0.13 0.05 0.60 -0.75 4.76 4.78 2crwA15 ASN 91 HB2 0.25 0.01 0.23 -0.04 2.88 3.33 2crwA15 ASN 91 HB3 0.40 0.01 0.18 -0.04 2.79 3.35 2crwA15 ASN 91 HD21 0.26 0.17 0.19 -0.04 7.03 7.61 2crwA15 ASN 91 HD22 0.34 -0.12 0.15 -0.04 7.74 8.07 2crwA15 ALA 92 H 0.20 0.14 0.04 -0.55 8.40 8.23 2crwA15 ALA 92 HA 0.20 0.06 0.35 -0.75 4.34 4.20 2crwA15 ALA 92 HB3 0.13 0.03 0.05 -0.04 1.41 1.57 2crwA15 SER 93 H 0.19 0.11 -0.50 -0.55 8.46 7.72 2crwA15 SER 93 HA 0.22 0.01 0.27 -0.75 4.49 4.24 2crwA15 SER 93 HB2 0.28 0.23 -0.14 -0.04 3.95 4.28 2crwA15 SER 93 HB3 0.43 -0.00 -0.07 -0.04 3.93 4.25 2crwA15 ALA 94 H 0.18 0.43 -0.21 -0.55 8.40 8.25 2crwA15 ALA 94 HA 0.32 -0.01 0.51 -0.75 4.34 4.41 2crwA15 ALA 94 HB3 -0.26 0.03 0.11 -0.04 1.41 1.26 2crwA15 SER 95 H 0.43 0.53 0.01 -0.55 8.46 8.89 2crwA15 SER 95 HA 0.33 -0.01 0.34 -0.75 4.49 4.39 2crwA15 SER 95 HB2 0.28 -0.02 0.07 -0.04 3.95 4.24 2crwA15 SER 95 HB3 0.21 0.11 0.14 -0.04 3.93 4.35 2crwA15 SER 96 H 0.28 0.41 -0.58 -0.55 8.46 8.02 2crwA15 SER 96 HA 0.17 0.08 0.84 -0.75 4.49 4.83 2crwA15 SER 96 HB2 0.14 0.10 0.07 -0.04 3.95 4.22 2crwA15 SER 96 HB3 0.06 -0.06 -0.00 -0.04 3.93 3.89 2crwA15 PHE 97 H 0.37 0.60 0.19 -0.55 8.34 8.95 2crwA15 PHE 97 HA 0.06 -0.03 0.36 -0.75 4.62 4.25 2crwA15 PHE 97 HB2 0.25 0.24 0.15 -0.04 3.15 3.75 2crwA15 PHE 97 HB3 0.19 -0.09 0.18 -0.04 3.06 3.30 2crwA15 PHE 97 HD2 0.03 0.01 -0.30 -0.04 7.28 6.98 2crwA15 PHE 97 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 2crwA15 PHE 97 HZ 0.11 -0.06 -0.24 -0.04 7.32 7.09 2crwA15 PHE 98 H 0.61 0.52 -0.22 -0.55 8.34 8.70 2crwA15 PHE 98 HA 0.37 -0.05 0.36 -0.75 4.62 4.54 2crwA15 PHE 98 HB2 0.20 0.10 0.06 -0.04 3.15 3.46 2crwA15 PHE 98 HB3 0.13 0.24 0.06 -0.04 3.06 3.46 2crwA15 PHE 98 HD2 0.11 0.11 0.00 -0.04 7.28 7.47 2crwA15 PHE 98 HE2 -0.17 0.06 -0.01 -0.04 7.38 7.21 2crwA15 PHE 98 HZ -0.32 -0.03 -0.07 -0.04 7.32 6.86 2crwA15 HIS 99 H 0.42 0.23 -0.11 -0.55 8.41 8.40 2crwA15 HIS 99 HA 0.13 -0.09 0.22 -0.75 4.63 4.14 2crwA15 HIS 99 HB2 0.11 0.08 0.17 -0.04 3.26 3.59 2crwA15 HIS 99 HB3 0.10 0.04 0.18 -0.04 3.20 3.48 2crwA15 HIS 99 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 2crwA15 HIS 99 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 2crwA15 GLN 100 H 0.19 0.75 -0.13 -0.55 8.47 8.73 2crwA15 GLN 100 HA 0.06 -0.05 0.34 -0.75 4.36 3.96 2crwA15 GLN 100 HB2 -0.15 0.22 0.03 -0.04 2.15 2.20 2crwA15 GLN 100 HB3 -0.25 -0.05 -0.03 -0.04 2.02 1.64 2crwA15 GLN 100 HG2 -0.06 -0.05 0.03 -0.04 2.40 2.27 2crwA15 GLN 100 HG3 -0.02 0.01 -0.07 -0.04 2.39 2.28 2crwA15 GLN 100 HE21 -0.02 -0.04 -0.11 -0.04 6.97 6.77 2crwA15 GLN 100 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.54 2crwA15 HIS 101 H 0.11 0.52 -0.46 -0.55 8.41 8.04 2crwA15 HIS 101 HA 0.01 0.06 0.64 -0.75 4.63 4.59 2crwA15 HIS 101 HB2 0.08 0.20 0.22 -0.04 3.26 3.73 2crwA15 HIS 101 HB3 0.06 -0.17 0.24 -0.04 3.20 3.29 2crwA15 HIS 101 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 2crwA15 HIS 101 HE1 -0.21 -0.01 -0.03 -0.04 7.75 7.46 2crwA15 GLY 102 H 0.12 0.47 -0.61 -0.55 8.43 7.86 2crwA15 GLY 102 HA2 0.02 0.01 0.33 -0.51 4.01 3.85 2crwA15 GLY 102 HA3 0.06 -0.07 0.36 -0.51 4.01 3.85 2crwA15 CYS 103 H 0.13 0.39 -0.50 -0.55 8.50 7.98 2crwA15 CYS 103 HA 0.07 0.10 0.86 -0.75 4.58 4.86 2crwA15 CYS 103 HB2 0.23 0.13 0.05 -0.04 2.97 3.34 2crwA15 CYS 103 HB3 0.24 -0.15 0.05 -0.04 2.97 3.07 2crwA15 SER 104 H 0.01 0.23 -0.11 -0.55 8.46 8.04 2crwA15 SER 104 HA -0.00 0.22 0.84 -0.75 4.49 4.79 2crwA15 SER 104 HB2 -0.06 0.01 0.05 -0.04 3.95 3.91 2crwA15 SER 104 HB3 -0.12 0.04 -0.07 -0.04 3.93 3.75 2crwA15 THR 105 H -0.04 0.30 -0.13 -0.55 8.28 7.86 2crwA15 THR 105 HA -0.05 0.18 0.87 -0.75 4.39 4.64 2crwA15 THR 105 HB -0.06 0.00 0.08 -0.04 4.32 4.30 2crwA15 THR 105 HG23 -0.04 -0.06 -0.22 -0.04 1.22 0.86 2crwA15 ASN 106 H -0.07 0.23 0.06 -0.55 8.53 8.21 2crwA15 ASN 106 HA -0.14 0.22 0.60 -0.75 4.76 4.69 2crwA15 ASN 106 HB2 -0.06 -0.01 0.15 -0.04 2.88 2.92 2crwA15 ASN 106 HB3 -0.07 -0.00 0.24 -0.04 2.79 2.92 2crwA15 ASN 106 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.94 2crwA15 ASN 106 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 2crwA15 ASP 107 H -0.12 0.29 -0.74 -0.55 8.40 7.29 2crwA15 ASP 107 HA -0.05 0.30 0.87 -0.75 4.63 5.00 2crwA15 ASP 107 HB2 -0.04 0.10 -0.14 -0.04 2.71 2.59 2crwA15 ASP 107 HB3 -0.04 -0.31 -0.00 -0.04 2.70 2.31 2crwA15 THR 108 H -0.01 0.05 0.20 -0.55 8.28 7.98 2crwA15 THR 108 HA 0.15 0.28 0.94 -0.75 4.39 5.01 2crwA15 THR 108 HB -0.01 0.01 0.05 -0.04 4.32 4.33 2crwA15 THR 108 HG23 -0.09 0.02 -0.11 -0.04 1.22 1.01 2crwA15 ASN 109 H 0.00 -0.01 0.19 -0.55 8.53 8.16 2crwA15 ASN 109 HA 0.01 0.27 0.64 -0.75 4.76 4.93 2crwA15 ASN 109 HB2 -0.01 0.05 0.07 -0.04 2.88 2.95 2crwA15 ASN 109 HB3 -0.00 -0.05 0.08 -0.04 2.79 2.78 2crwA15 ASN 109 HD21 0.00 0.02 0.10 -0.04 7.03 7.11 2crwA15 ASN 109 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 2crwA15 ALA 110 H 0.01 -0.22 -0.26 -0.55 8.40 7.38 2crwA15 ALA 110 HA 0.03 0.36 0.82 -0.75 4.34 4.80 2crwA15 ALA 110 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 2crwA15 LYS 111 H -0.04 -0.14 -0.27 -0.55 8.42 7.41 2crwA15 LYS 111 HA -0.00 0.10 0.38 -0.75 4.32 4.04 2crwA15 LYS 111 HB2 -0.19 -0.09 0.06 -0.04 1.87 1.61 2crwA15 LYS 111 HB3 -0.32 0.12 -0.01 -0.04 1.79 1.53 2crwA15 LYS 111 HG2 -0.50 -0.04 -0.25 -0.04 1.46 0.64 2crwA15 LYS 111 HG3 -0.44 -0.04 0.09 -0.04 1.46 1.03 2crwA15 LYS 111 HD2 -0.50 0.16 0.13 -0.04 1.69 1.44 2crwA15 LYS 111 HD3 -0.61 0.06 0.08 -0.04 1.68 1.17 2crwA15 LYS 111 HE2 -2.00 -0.02 -0.04 -0.04 2.99 0.89 2crwA15 LYS 111 HE3 -0.48 0.03 -0.03 -0.04 2.99 2.47 2crwA15 TYR 112 H 0.01 0.09 -0.30 -0.55 8.29 7.54 2crwA15 TYR 112 HA 0.07 0.13 0.49 -0.75 4.56 4.49 2crwA15 TYR 112 HB2 -0.12 0.23 0.03 -0.04 3.06 3.16 2crwA15 TYR 112 HB3 -0.04 0.05 0.01 -0.04 2.98 2.96 2crwA15 TYR 112 HD2 -0.71 0.09 0.08 -0.04 7.15 6.57 2crwA15 TYR 112 HE2 -0.38 -0.02 -0.03 -0.04 6.85 6.38 2crwA15 ASN 113 H 0.10 -0.08 -0.98 -0.55 8.53 7.03 2crwA15 ASN 113 HA 0.12 0.21 0.68 -0.75 4.76 5.01 2crwA15 ASN 113 HB2 0.06 0.02 -0.05 -0.04 2.88 2.86 2crwA15 ASN 113 HB3 0.06 -0.03 0.16 -0.04 2.79 2.94 2crwA15 ASN 113 HD21 0.05 -0.02 -0.02 -0.04 7.03 6.99 2crwA15 ASN 113 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 2crwA15 SER 114 H 0.13 0.15 -0.63 -0.55 8.46 7.56 2crwA15 SER 114 HA 0.06 0.21 0.85 -0.75 4.49 4.85 2crwA15 SER 114 HB2 0.07 -0.06 0.13 -0.04 3.95 4.06 2crwA15 SER 114 HB3 0.09 0.23 0.07 -0.04 3.93 4.28 2crwA15 ARG 115 H 0.04 0.19 0.14 -0.55 8.46 8.27 2crwA15 ARG 115 HA 0.02 0.10 0.39 -0.75 4.34 4.08 2crwA15 ARG 115 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 2crwA15 ARG 115 HB3 -0.03 -0.01 0.16 -0.04 1.80 1.88 2crwA15 ARG 115 HG2 -0.07 0.05 -0.00 -0.04 1.67 1.61 2crwA15 ARG 115 HG3 -0.10 0.00 -0.20 -0.04 1.67 1.34 2crwA15 ARG 115 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2crwA15 ARG 115 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.21 2crwA15 ALA 116 H 0.01 0.12 -0.04 -0.55 8.40 7.94 2crwA15 ALA 116 HA -0.01 0.08 0.32 -0.75 4.34 3.98 2crwA15 ALA 116 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 2crwA15 ALA 117 H 0.02 0.05 -0.41 -0.55 8.40 7.51 2crwA15 ALA 117 HA -0.21 0.01 0.36 -0.75 4.34 3.75 2crwA15 ALA 117 HB3 0.32 0.10 0.10 -0.04 1.41 1.89 2crwA15 GLN 118 H 0.08 0.49 -0.10 -0.55 8.47 8.39 2crwA15 GLN 118 HA 0.03 0.01 0.39 -0.75 4.36 4.04 2crwA15 GLN 118 HB2 0.03 0.05 0.21 -0.04 2.15 2.40 2crwA15 GLN 118 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 2crwA15 GLN 118 HG2 0.09 0.01 0.01 -0.04 2.40 2.47 2crwA15 GLN 118 HG3 0.07 0.21 -0.11 -0.04 2.39 2.51 2crwA15 GLN 118 HE21 0.07 0.05 -0.12 -0.04 6.97 6.93 2crwA15 GLN 118 HE22 0.05 -0.04 -0.06 -0.04 7.69 7.60 2crwA15 LEU 119 H 0.03 0.60 -0.03 -0.55 8.37 8.43 2crwA15 LEU 119 HA 0.06 -0.05 0.31 -0.75 4.35 3.91 2crwA15 LEU 119 HB2 0.39 0.17 0.05 -0.04 1.64 2.21 2crwA15 LEU 119 HB3 0.27 -0.05 0.03 -0.04 1.64 1.84 2crwA15 LEU 119 HG -0.01 0.22 -0.04 -0.04 1.64 1.77 2crwA15 LEU 119 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.51 2crwA15 LEU 119 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2crwA15 TYR 120 H -0.10 0.38 -0.57 -0.55 8.29 7.45 2crwA15 TYR 120 HA -0.43 -0.03 0.42 -0.75 4.56 3.76 2crwA15 TYR 120 HB2 -1.24 0.02 0.13 -0.04 3.06 1.93 2crwA15 TYR 120 HB3 -0.35 0.13 0.23 -0.04 2.98 2.96 2crwA15 TYR 120 HD2 -0.86 0.02 -0.16 -0.04 7.15 6.11 2crwA15 TYR 120 HE2 -0.01 -0.04 -0.25 -0.04 6.85 6.51 2crwA15 ARG 121 H -0.14 0.47 0.12 -0.55 8.46 8.35 2crwA15 ARG 121 HA -0.17 0.16 0.39 -0.75 4.34 3.97 2crwA15 ARG 121 HB2 -0.12 -0.03 0.20 -0.04 1.90 1.90 2crwA15 ARG 121 HB3 -0.19 -0.05 0.05 -0.04 1.80 1.58 2crwA15 ARG 121 HG2 -1.29 -0.09 -0.02 -0.04 1.67 0.23 2crwA15 ARG 121 HG3 -0.36 0.23 0.11 -0.04 1.67 1.61 2crwA15 ARG 121 HD2 -0.21 0.03 0.04 -0.04 3.22 3.05 2crwA15 ARG 121 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2crwA15 GLU 122 H -0.05 0.39 -0.10 -0.55 8.60 8.30 2crwA15 GLU 122 HA -0.01 -0.03 0.34 -0.75 4.29 3.83 2crwA15 GLU 122 HB2 -0.00 0.11 0.06 -0.04 2.09 2.22 2crwA15 GLU 122 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 2crwA15 GLU 122 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 2crwA15 GLU 122 HG3 -0.01 0.11 -0.05 -0.04 2.34 2.35 2crwA15 LYS 123 H -0.05 0.51 -0.24 -0.55 8.42 8.09 2crwA15 LYS 123 HA -0.03 -0.09 0.42 -0.75 4.32 3.86 2crwA15 LYS 123 HB2 0.02 0.06 0.19 -0.04 1.87 2.10 2crwA15 LYS 123 HB3 -0.23 0.19 0.30 -0.04 1.79 2.01 2crwA15 LYS 123 HG2 -0.10 -0.08 -0.17 -0.04 1.46 1.06 2crwA15 LYS 123 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.38 2crwA15 LYS 123 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2crwA15 LYS 123 HD3 0.16 -0.01 0.00 -0.04 1.68 1.80 2crwA15 LYS 123 HE2 -0.60 0.10 0.03 -0.04 2.99 2.48 2crwA15 LYS 123 HE3 -0.27 0.02 -0.07 -0.04 2.99 2.63 2crwA15 ILE 124 H -0.23 0.74 0.07 -0.55 8.25 8.28 2crwA15 ILE 124 HA -0.16 -0.05 0.33 -0.75 4.18 3.54 2crwA15 ILE 124 HB -0.06 0.24 0.21 -0.04 1.89 2.24 2crwA15 ILE 124 HG12 -0.45 0.11 0.02 -0.04 1.49 1.12 2crwA15 ILE 124 HG13 0.15 0.01 -0.08 -0.04 1.21 1.26 2crwA15 ILE 124 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2crwA15 ILE 124 HD13 -0.15 -0.01 -0.06 -0.04 0.88 0.61 2crwA15 LYS 125 H -0.02 0.52 -0.30 -0.55 8.42 8.07 2crwA15 LYS 125 HA 0.18 -0.07 0.36 -0.75 4.32 4.03 2crwA15 LYS 125 HB2 0.12 -0.04 0.09 -0.04 1.87 2.00 2crwA15 LYS 125 HB3 0.06 0.31 0.19 -0.04 1.79 2.31 2crwA15 LYS 125 HG2 0.19 -0.00 -0.24 -0.04 1.46 1.36 2crwA15 LYS 125 HG3 0.35 -0.09 0.02 -0.04 1.46 1.69 2crwA15 LYS 125 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.54 2crwA15 LYS 125 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2crwA15 LYS 125 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 2crwA15 LYS 125 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2crwA15 SER 126 H -0.00 0.56 -0.06 -0.55 8.46 8.41 2crwA15 SER 126 HA 0.04 -0.04 0.45 -0.75 4.49 4.18 2crwA15 SER 126 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 2crwA15 SER 126 HB3 -0.03 0.03 0.22 -0.04 3.93 4.12 2crwA15 LEU 127 H -0.08 0.52 0.02 -0.55 8.37 8.28 2crwA15 LEU 127 HA -0.09 -0.03 0.40 -0.75 4.35 3.88 2crwA15 LEU 127 HB2 -0.13 0.07 0.11 -0.04 1.64 1.65 2crwA15 LEU 127 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.49 2crwA15 LEU 127 HG -0.08 0.02 0.04 -0.04 1.64 1.57 2crwA15 LEU 127 HD13 -0.11 0.02 -0.11 -0.04 0.93 0.69 2crwA15 LEU 127 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.79 2crwA15 ALA 128 H -0.20 0.81 -0.05 -0.55 8.40 8.41 2crwA15 ALA 128 HA -0.31 -0.08 0.20 -0.75 4.34 3.39 2crwA15 ALA 128 HB3 -0.78 0.06 0.06 -0.04 1.41 0.71 2crwA15 SER 129 H -0.20 0.51 -0.41 -0.55 8.46 7.82 2crwA15 SER 129 HA 0.05 -0.12 0.41 -0.75 4.49 4.08 2crwA15 SER 129 HB2 0.25 0.05 0.18 -0.04 3.95 4.38 2crwA15 SER 129 HB3 0.03 0.27 0.22 -0.04 3.93 4.41 2crwA15 GLN 130 H -0.10 0.46 -0.03 -0.55 8.47 8.27 2crwA15 GLN 130 HA -0.07 -0.06 0.37 -0.75 4.36 3.84 2crwA15 GLN 130 HB2 -0.15 0.15 0.21 -0.04 2.15 2.33 2crwA15 GLN 130 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 2crwA15 GLN 130 HG2 -0.07 0.11 0.15 -0.04 2.40 2.55 2crwA15 GLN 130 HG3 -0.08 -0.04 0.07 -0.04 2.39 2.30 2crwA15 GLN 130 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.88 2crwA15 GLN 130 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 2crwA15 ALA 131 H -0.23 0.34 -0.15 -0.55 8.40 7.81 2crwA15 ALA 131 HA -0.41 0.03 0.45 -0.75 4.34 3.66 2crwA15 ALA 131 HB3 -0.52 -0.03 0.07 -0.04 1.41 0.90 2crwA15 THR 132 H -0.16 0.50 -0.18 -0.55 8.28 7.89 2crwA15 THR 132 HA -0.05 0.03 0.37 -0.75 4.39 3.98 2crwA15 THR 132 HB 0.04 -0.06 0.24 -0.04 4.32 4.50 2crwA15 THR 132 HG23 0.17 -0.06 -0.16 -0.04 1.22 1.13 2crwA15 ARG 133 H -0.00 0.46 0.14 -0.55 8.46 8.51 2crwA15 ARG 133 HA -0.01 -0.12 0.33 -0.75 4.34 3.79 2crwA15 ARG 133 HB2 -0.01 0.20 0.10 -0.04 1.90 2.14 2crwA15 ARG 133 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 2crwA15 ARG 133 HG2 0.01 -0.08 0.07 -0.04 1.67 1.64 2crwA15 ARG 133 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 2crwA15 ARG 133 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 2crwA15 ARG 133 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2crwA15 LYS 134 H -0.04 0.38 -0.34 -0.55 8.42 7.87 2crwA15 LYS 134 HA 0.10 -0.13 0.43 -0.75 4.32 3.96 2crwA15 LYS 134 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 2crwA15 LYS 134 HB3 -0.09 0.15 0.19 -0.04 1.79 2.00 2crwA15 LYS 134 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.31 2crwA15 LYS 134 HG3 -0.03 0.04 -0.17 -0.04 1.46 1.25 2crwA15 LYS 134 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 2crwA15 LYS 134 HD3 0.09 -0.04 0.03 -0.04 1.68 1.72 2crwA15 LYS 134 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2crwA15 LYS 134 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2crwA15 HIS 135 H 0.12 0.06 0.34 -0.55 8.41 8.39 2crwA15 HIS 135 HA -0.09 -0.13 0.33 -0.75 4.63 3.99 2crwA15 HIS 135 HB2 0.05 0.25 0.07 -0.04 3.26 3.60 2crwA15 HIS 135 HB3 -0.03 0.04 0.16 -0.04 3.20 3.33 2crwA15 HIS 135 HD2 0.00 0.02 -0.10 -0.04 6.97 6.84 2crwA15 HIS 135 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 2crwA15 GLY 136 H -0.13 0.13 -0.01 -0.55 8.43 7.88 2crwA15 GLY 136 HA2 -0.35 0.25 0.33 -0.51 4.01 3.73 2crwA15 GLY 136 HA3 -0.32 -0.17 0.29 -0.51 4.01 3.31 2crwA15 THR 137 H -0.38 0.04 -0.08 -0.55 8.28 7.31 2crwA15 THR 137 HA -1.08 0.13 0.49 -0.75 4.39 3.17 2crwA15 THR 137 HB 0.07 -0.00 0.19 -0.04 4.32 4.54 2crwA15 THR 137 HG23 0.09 -0.03 -0.11 -0.04 1.22 1.12 2crwA15 ASP 138 H -0.67 0.88 -0.71 -0.55 8.40 7.35 2crwA15 ASP 138 HA -0.01 -0.08 0.45 -0.75 4.63 4.23 2crwA15 ASP 138 HB2 -0.06 0.08 -0.21 -0.04 2.71 2.49 2crwA15 ASP 138 HB3 -0.01 -0.03 -0.14 -0.04 2.70 2.47 2crwA15 LEU 139 H 0.08 0.04 0.08 -0.55 8.37 8.02 2crwA15 LEU 139 HA 0.22 0.05 0.45 -0.75 4.35 4.32 2crwA15 LEU 139 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.77 2crwA15 LEU 139 HB3 -0.22 -0.01 0.10 -0.04 1.64 1.46 2crwA15 LEU 139 HG 0.26 -0.02 0.10 -0.04 1.64 1.93 2crwA15 LEU 139 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2crwA15 LEU 139 HD23 0.10 0.00 0.06 -0.04 0.89 1.01 2crwA15 TRP 140 H 0.52 0.33 0.43 -0.55 7.97 8.71 2crwA15 TRP 140 HA -0.20 0.01 0.29 -0.75 4.62 3.97 2crwA15 TRP 140 HB2 -0.22 -0.07 0.07 -0.04 3.23 2.97 2crwA15 TRP 140 HB3 -0.11 0.29 0.25 -0.04 3.23 3.62 2crwA15 TRP 140 HD1 -0.09 -0.04 -0.16 -0.04 7.22 6.89 2crwA15 TRP 140 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.03 2crwA15 TRP 140 HE3 -0.02 0.12 0.16 -0.04 7.59 7.81 2crwA15 TRP 140 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 2crwA15 TRP 140 HZ3 0.03 -0.03 0.02 -0.04 7.13 7.12 2crwA15 TRP 140 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 2crwA15 LEU 141 H -1.50 -0.11 -0.64 -0.55 8.37 5.58 2crwA15 LEU 141 HA -0.91 -0.11 0.30 -0.75 4.35 2.88 2crwA15 LEU 141 HB2 -0.52 0.04 -0.01 -0.04 1.64 1.12 2crwA15 LEU 141 HB3 -0.49 -0.01 -0.01 -0.04 1.64 1.10 2crwA15 LEU 141 HG -2.58 -0.05 -0.01 -0.04 1.64 -1.05 2crwA15 LEU 141 HD13 -0.46 -0.01 -0.03 -0.04 0.93 0.39 2crwA15 LEU 141 HD23 -0.62 0.00 -0.02 -0.04 0.89 0.22 2crwA15 ASP 142 H -0.24 -0.03 0.15 -0.55 8.40 7.73 2crwA15 ASP 142 HA -0.09 0.01 0.40 -0.75 4.63 4.19 2crwA15 ASP 142 HB2 -0.09 -0.02 -0.01 -0.04 2.71 2.55 2crwA15 ASP 142 HB3 -0.06 0.01 0.06 -0.04 2.70 2.67 2crwA15 SER 143 H -0.05 0.02 0.17 -0.55 8.46 8.05 2crwA15 SER 143 HA -0.04 0.05 0.43 -0.75 4.49 4.17 2crwA15 SER 143 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.04 2crwA15 SER 143 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.95 2crwA15 SER 144 H -0.05 0.09 0.24 -0.55 8.46 8.19 2crwA15 SER 144 HA -0.04 0.16 0.79 -0.75 4.49 4.65 2crwA15 SER 144 HB2 -0.08 0.15 0.03 -0.04 3.95 4.01 2crwA15 SER 144 HB3 -0.05 -0.05 0.02 -0.04 3.93 3.81 2crwA15 GLY 145 H -0.03 0.11 0.05 -0.55 8.43 8.02 2crwA15 GLY 145 HA2 -0.01 0.23 0.91 -0.51 4.01 4.63 2crwA15 GLY 145 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 2crwA15 PRO 146 HA -0.01 0.03 0.38 -0.51 4.44 4.34 2crwA15 PRO 146 HB2 0.00 0.09 0.08 -0.04 2.28 2.41 2crwA15 PRO 146 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 2crwA15 PRO 146 HG2 0.00 0.03 -0.06 -0.04 2.03 1.97 2crwA15 PRO 146 HG3 -0.00 0.02 -0.00 -0.04 2.03 2.01 2crwA15 PRO 146 HD2 -0.01 0.20 0.15 -0.04 3.68 3.99 2crwA15 PRO 146 HD3 -0.02 0.04 -0.47 -0.04 3.65 3.16 2crwA15 SER 147 H -0.00 0.07 0.14 -0.55 8.46 8.12 2crwA15 SER 147 HA -0.00 0.25 0.85 -0.75 4.49 4.83 2crwA15 SER 147 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.84 2crwA15 SER 147 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2crwA15 SER 148 H 0.00 0.17 0.10 -0.55 8.46 8.18 2crwA15 SER 148 HA 0.01 0.16 0.84 -0.75 4.49 4.74 2crwA15 SER 148 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 2crwA15 SER 148 HB3 0.00 -0.02 0.18 -0.04 3.93 4.06 2crwA15 GLY 149 H 0.01 0.25 0.04 -0.55 8.43 8.18 2crwA15 GLY 149 HA2 0.00 0.27 0.75 -0.51 4.01 4.52 2crwA15 GLY 149 HA3 0.00 0.04 0.12 -0.51 4.01 3.66