============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 13.066 -2.759 12.449 -99.200 -91.000 HIS 18 0.900 14.033 9.155 15.344 -99.200 -91.000 TRP 22 1.040 16.358 3.380 4.731 -99.200 -91.000 TRP6 22 1.020 16.820 5.601 5.399 -99.200 -91.000 HIS 29 0.900 10.892 -1.929 -9.418 -99.200 -91.000 TYR 33 0.840 15.989 4.041 0.528 -99.200 -91.000 TRP 37 1.040 10.681 15.657 9.732 -99.200 -91.000 TRP6 37 1.020 12.296 15.313 8.036 -99.200 -91.000 TRP 46 1.040 3.262 16.729 5.296 -99.200 -91.000 TRP6 46 1.020 3.470 14.371 5.382 -99.200 -91.000 HIS 54 0.900 25.328 6.918 -1.231 -99.200 -91.000 TYR 58 0.840 18.316 12.688 6.805 -99.200 -91.000 TYR 69 0.840 8.695 15.197 14.942 -99.200 -91.000 TYR 79 0.840 15.146 7.475 -13.827 -99.200 -91.000 HIS 81 0.900 3.433 3.101 -7.652 -99.200 -91.000 PHE 87 1.000 8.616 5.500 9.485 -99.200 -91.000 PHE 89 1.000 10.376 10.062 13.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owwA1 SER 1 H 0.06 0.00 -0.03 -0.55 8.46 7.94 1owwA1 SER 1 HA 0.00 -0.08 0.11 -0.75 4.49 3.77 1owwA1 SER 1 HB2 0.21 -0.06 -0.02 -0.04 3.95 4.03 1owwA1 SER 1 HB3 0.11 -0.01 -0.03 -0.04 3.93 3.95 1owwA1 GLY 2 H -0.01 0.02 0.04 -0.55 8.43 7.94 1owwA1 GLY 2 HA2 0.01 -0.04 0.31 -0.51 4.01 3.79 1owwA1 GLY 2 HA3 0.03 0.20 0.62 -0.51 4.01 4.35 1owwA1 PRO 3 HA 0.02 -0.04 0.35 -0.51 4.44 4.26 1owwA1 PRO 3 HB2 0.02 0.03 0.12 -0.04 2.28 2.41 1owwA1 PRO 3 HB3 0.03 0.02 0.20 -0.04 2.02 2.22 1owwA1 PRO 3 HG2 0.02 0.02 0.16 -0.04 2.03 2.18 1owwA1 PRO 3 HG3 0.01 0.16 0.21 -0.04 2.03 2.37 1owwA1 PRO 3 HD2 0.02 0.11 0.26 -0.04 3.68 4.03 1owwA1 PRO 3 HD3 0.01 0.05 0.14 -0.04 3.65 3.81 1owwA1 VAL 4 H 0.02 0.03 0.18 -0.55 8.24 7.93 1owwA1 VAL 4 HA 0.06 0.17 0.44 -0.75 4.13 4.04 1owwA1 VAL 4 HB -0.02 -0.06 -0.05 -0.04 2.12 1.95 1owwA1 VAL 4 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.86 1owwA1 VAL 4 HG23 0.07 0.01 -0.04 -0.04 0.95 0.96 1owwA1 GLU 5 H 0.06 0.59 0.21 -0.55 8.60 8.91 1owwA1 GLU 5 HA -0.18 0.11 0.71 -0.75 4.29 4.18 1owwA1 GLU 5 HB2 0.10 0.00 0.28 -0.04 2.09 2.43 1owwA1 GLU 5 HB3 0.06 -0.02 0.05 -0.04 1.99 2.04 1owwA1 GLU 5 HG2 0.03 0.00 -0.03 -0.04 2.34 2.31 1owwA1 GLU 5 HG3 0.06 0.07 0.01 -0.04 2.34 2.43 1owwA1 VAL 6 H -0.38 0.34 0.17 -0.55 8.24 7.83 1owwA1 VAL 6 HA -0.12 0.19 0.94 -0.75 4.13 4.39 1owwA1 VAL 6 HB -0.09 -0.08 -0.16 -0.04 2.12 1.74 1owwA1 VAL 6 HG13 -0.26 0.03 -0.06 -0.04 0.97 0.64 1owwA1 VAL 6 HG23 -0.41 0.04 -0.12 -0.04 0.95 0.42 1owwA1 PHE 7 H -0.03 0.47 0.34 -0.55 8.34 8.57 1owwA1 PHE 7 HA -0.06 0.16 0.87 -0.75 4.62 4.84 1owwA1 PHE 7 HB2 -0.04 0.01 -0.05 -0.04 3.15 3.02 1owwA1 PHE 7 HB3 -0.02 -0.01 -0.02 -0.04 3.06 2.97 1owwA1 PHE 7 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 1owwA1 PHE 7 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 1owwA1 PHE 7 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 1owwA1 ILE 8 H 0.19 0.17 0.11 -0.55 8.25 8.18 1owwA1 ILE 8 HA 0.14 0.14 0.82 -0.75 4.18 4.53 1owwA1 ILE 8 HB 0.14 -0.03 0.26 -0.04 1.89 2.23 1owwA1 ILE 8 HG12 0.22 0.08 0.13 -0.04 1.49 1.88 1owwA1 ILE 8 HG13 0.13 -0.06 0.10 -0.04 1.21 1.33 1owwA1 ILE 8 HG23 0.26 -0.01 0.02 -0.04 0.93 1.17 1owwA1 ILE 8 HD13 0.17 -0.02 0.10 -0.04 0.88 1.09 1owwA1 THR 9 H 0.02 0.28 0.13 -0.55 8.28 8.16 1owwA1 THR 9 HA -0.03 0.14 0.81 -0.75 4.39 4.55 1owwA1 THR 9 HB -0.09 -0.06 0.04 -0.04 4.32 4.17 1owwA1 THR 9 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 1owwA1 GLU 10 H -0.11 0.10 -0.12 -0.55 8.60 7.92 1owwA1 GLU 10 HA -0.31 0.10 0.50 -0.75 4.29 3.82 1owwA1 GLU 10 HB2 -0.21 0.13 -0.08 -0.04 2.09 1.89 1owwA1 GLU 10 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.88 1owwA1 GLU 10 HG2 -0.07 0.01 -0.06 -0.04 2.34 2.17 1owwA1 GLU 10 HG3 -0.19 0.04 0.11 -0.04 2.34 2.26 1owwA1 THR 11 H -0.15 0.15 0.08 -0.55 8.28 7.81 1owwA1 THR 11 HA -0.07 0.11 0.55 -0.75 4.39 4.23 1owwA1 THR 11 HB -0.07 0.05 0.09 -0.04 4.32 4.35 1owwA1 THR 11 HG23 -0.08 -0.01 -0.00 -0.04 1.22 1.08 1owwA1 PRO 12 HA -0.04 0.08 0.25 -0.51 4.44 4.22 1owwA1 PRO 12 HB2 -0.04 -0.02 0.20 -0.04 2.28 2.38 1owwA1 PRO 12 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 1owwA1 PRO 12 HG2 -0.03 0.01 0.10 -0.04 2.03 2.06 1owwA1 PRO 12 HG3 -0.03 0.07 0.09 -0.04 2.03 2.11 1owwA1 PRO 12 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 1owwA1 PRO 12 HD3 -0.05 0.13 0.22 -0.04 3.65 3.92 1owwA1 SER 13 H -0.04 0.35 0.25 -0.55 8.46 8.47 1owwA1 SER 13 HA -0.04 0.04 0.56 -0.75 4.49 4.29 1owwA1 SER 13 HB2 -0.08 0.21 -0.02 -0.04 3.95 4.02 1owwA1 SER 13 HB3 -0.07 -0.23 0.15 -0.04 3.93 3.74 1owwA1 GLN 14 H -0.04 0.06 0.16 -0.55 8.47 8.10 1owwA1 GLN 14 HA -0.01 0.19 0.64 -0.75 4.36 4.43 1owwA1 GLN 14 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.13 1owwA1 GLN 14 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.11 1owwA1 GLN 14 HG2 -0.01 0.07 0.02 -0.04 2.40 2.44 1owwA1 GLN 14 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.35 1owwA1 GLN 14 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 1owwA1 GLN 14 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1owwA1 PRO 15 HA 0.03 0.28 0.59 -0.51 4.44 4.84 1owwA1 PRO 15 HB2 0.05 -0.12 -0.10 -0.04 2.28 2.07 1owwA1 PRO 15 HB3 0.03 0.18 0.17 -0.04 2.02 2.36 1owwA1 PRO 15 HG2 0.03 0.02 -0.04 -0.04 2.03 2.00 1owwA1 PRO 15 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1owwA1 PRO 15 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 1owwA1 PRO 15 HD3 0.01 0.22 0.24 -0.04 3.65 4.07 1owwA1 ASN 16 H 0.01 -0.01 -0.29 -0.55 8.53 7.70 1owwA1 ASN 16 HA 0.05 0.22 0.37 -0.75 4.76 4.64 1owwA1 ASN 16 HB2 0.03 0.20 0.12 -0.04 2.88 3.19 1owwA1 ASN 16 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 1owwA1 ASN 16 HD21 -0.00 -0.31 0.03 -0.04 7.03 6.71 1owwA1 ASN 16 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.66 1owwA1 SER 17 H -0.01 0.19 -0.46 -0.55 8.46 7.63 1owwA1 SER 17 HA -0.10 0.20 0.76 -0.75 4.49 4.60 1owwA1 SER 17 HB2 -0.07 0.07 0.04 -0.04 3.95 3.95 1owwA1 SER 17 HB3 -0.12 -0.01 -0.09 -0.04 3.93 3.67 1owwA1 HIS 18 H -0.15 0.29 -0.05 -0.55 8.41 7.96 1owwA1 HIS 18 HA -0.12 0.23 0.67 -0.75 4.63 4.66 1owwA1 HIS 18 HB2 -0.09 0.06 -0.18 -0.04 3.26 3.01 1owwA1 HIS 18 HB3 -0.36 -0.08 0.11 -0.04 3.20 2.82 1owwA1 HIS 18 HD2 0.11 0.05 0.02 -0.04 6.97 7.10 1owwA1 HIS 18 HE1 -0.35 -0.11 0.02 -0.04 7.75 7.26 1owwA1 PRO 19 HA -0.20 0.18 0.83 -0.51 4.44 4.74 1owwA1 PRO 19 HB2 -0.17 0.02 -0.01 -0.04 2.28 2.08 1owwA1 PRO 19 HB3 -0.17 -0.04 0.01 -0.04 2.02 1.79 1owwA1 PRO 19 HG2 -0.21 -0.27 0.12 -0.04 2.03 1.63 1owwA1 PRO 19 HG3 -0.15 0.10 -0.04 -0.04 2.03 1.90 1owwA1 PRO 19 HD2 -0.35 0.18 0.13 -0.04 3.68 3.59 1owwA1 PRO 19 HD3 -0.19 0.07 -0.17 -0.04 3.65 3.32 1owwA1 ILE 20 H -0.07 0.35 0.33 -0.55 8.25 8.31 1owwA1 ILE 20 HA -0.09 0.11 0.72 -0.75 4.18 4.17 1owwA1 ILE 20 HB -0.01 0.03 0.04 -0.04 1.89 1.91 1owwA1 ILE 20 HG12 0.06 0.01 0.05 -0.04 1.49 1.56 1owwA1 ILE 20 HG13 -0.03 0.07 0.18 -0.04 1.21 1.39 1owwA1 ILE 20 HG23 0.32 0.02 -0.11 -0.04 0.93 1.12 1owwA1 ILE 20 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.46 1owwA1 GLN 21 H 0.02 0.36 0.29 -0.55 8.47 8.60 1owwA1 GLN 21 HA -0.28 0.13 0.80 -0.75 4.36 4.25 1owwA1 GLN 21 HB2 -0.13 -0.00 -0.10 -0.04 2.15 1.87 1owwA1 GLN 21 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 1owwA1 GLN 21 HG2 -0.15 0.12 -0.07 -0.04 2.40 2.27 1owwA1 GLN 21 HG3 -0.32 0.05 0.08 -0.04 2.39 2.16 1owwA1 GLN 21 HE21 -0.16 -0.01 -0.05 -0.04 6.97 6.71 1owwA1 GLN 21 HE22 -0.11 -0.03 -0.05 -0.04 7.69 7.45 1owwA1 TRP 22 H -0.52 0.75 0.38 -0.55 7.97 8.03 1owwA1 TRP 22 HA -0.09 0.20 0.80 -0.75 4.62 4.77 1owwA1 TRP 22 HB2 -0.16 -0.06 -0.16 -0.04 3.23 2.81 1owwA1 TRP 22 HB3 -0.17 -0.05 -0.19 -0.04 3.23 2.78 1owwA1 TRP 22 HD1 -0.39 -0.04 -0.35 -0.04 7.22 6.40 1owwA1 TRP 22 HE1 -1.85 0.12 -0.12 -0.04 10.20 8.32 1owwA1 TRP 22 HE3 -0.11 -0.08 -0.41 -0.04 7.59 6.95 1owwA1 TRP 22 HZ2 -0.25 0.21 -0.24 -0.04 7.44 7.12 1owwA1 TRP 22 HZ3 0.03 -0.04 -0.33 -0.04 7.13 6.75 1owwA1 TRP 22 HH2 -0.04 -0.01 -0.42 -0.04 7.19 6.67 1owwA1 ASN 23 H 0.17 0.31 0.10 -0.55 8.53 8.57 1owwA1 ASN 23 HA 0.01 0.11 0.91 -0.75 4.76 5.03 1owwA1 ASN 23 HB2 0.11 -0.03 0.08 -0.04 2.88 3.00 1owwA1 ASN 23 HB3 0.06 0.01 0.07 -0.04 2.79 2.89 1owwA1 ASN 23 HD21 -0.03 0.10 -0.07 -0.04 7.03 6.99 1owwA1 ASN 23 HD22 0.03 -0.06 -0.16 -0.04 7.74 7.50 1owwA1 ALA 24 H 0.10 0.12 0.12 -0.55 8.40 8.19 1owwA1 ALA 24 HA 0.22 0.00 0.22 -0.75 4.34 4.02 1owwA1 ALA 24 HB3 0.22 0.02 0.04 -0.04 1.41 1.65 1owwA1 PRO 25 HA 0.07 0.08 0.59 -0.51 4.44 4.67 1owwA1 PRO 25 HB2 0.08 0.01 -0.04 -0.04 2.28 2.29 1owwA1 PRO 25 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 1owwA1 PRO 25 HG2 0.07 -0.07 -0.24 -0.04 2.03 1.75 1owwA1 PRO 25 HG3 0.07 0.14 -0.13 -0.04 2.03 2.06 1owwA1 PRO 25 HD2 0.15 0.08 0.12 -0.04 3.68 3.99 1owwA1 PRO 25 HD3 0.13 0.08 0.09 -0.04 3.65 3.92 1owwA1 GLN 26 H 0.06 0.07 0.15 -0.55 8.47 8.20 1owwA1 GLN 26 HA 0.05 0.13 0.47 -0.75 4.36 4.26 1owwA1 GLN 26 HB2 0.04 -0.00 0.09 -0.04 2.15 2.24 1owwA1 GLN 26 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 1owwA1 GLN 26 HG2 0.03 -0.03 -0.12 -0.04 2.40 2.24 1owwA1 GLN 26 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 1owwA1 GLN 26 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1owwA1 GLN 26 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1owwA1 PRO 27 HA 0.04 0.05 0.45 -0.51 4.44 4.48 1owwA1 PRO 27 HB2 0.09 0.01 -0.00 -0.04 2.28 2.34 1owwA1 PRO 27 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 1owwA1 PRO 27 HG2 0.06 0.07 0.07 -0.04 2.03 2.18 1owwA1 PRO 27 HG3 0.04 0.03 0.05 -0.04 2.03 2.10 1owwA1 PRO 27 HD2 0.06 0.13 0.14 -0.04 3.68 3.97 1owwA1 PRO 27 HD3 0.05 0.05 0.18 -0.04 3.65 3.89 1owwA1 SER 28 H 0.04 0.14 0.08 -0.55 8.46 8.18 1owwA1 SER 28 HA 0.06 0.24 0.77 -0.75 4.49 4.80 1owwA1 SER 28 HB2 0.04 0.03 0.17 -0.04 3.95 4.14 1owwA1 SER 28 HB3 0.04 0.08 0.09 -0.04 3.93 4.10 1owwA1 HIS 29 H 0.13 0.37 -0.47 -0.55 8.41 7.88 1owwA1 HIS 29 HA -0.01 0.14 0.71 -0.75 4.63 4.72 1owwA1 HIS 29 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.16 1owwA1 HIS 29 HB3 0.00 0.09 -0.06 -0.04 3.20 3.18 1owwA1 HIS 29 HD2 -0.01 -0.02 0.18 -0.04 6.97 7.08 1owwA1 HIS 29 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 1owwA1 ILE 30 H 0.03 0.19 -0.07 -0.55 8.25 7.85 1owwA1 ILE 30 HA -0.16 0.10 0.74 -0.75 4.18 4.11 1owwA1 ILE 30 HB -0.00 0.05 0.04 -0.04 1.89 1.94 1owwA1 ILE 30 HG12 -0.13 0.02 -0.19 -0.04 1.49 1.15 1owwA1 ILE 30 HG13 -0.04 -0.13 -0.23 -0.04 1.21 0.77 1owwA1 ILE 30 HG23 -0.31 0.04 -0.28 -0.04 0.93 0.34 1owwA1 ILE 30 HD13 0.04 0.01 -0.09 -0.04 0.88 0.79 1owwA1 SER 31 H -0.21 0.58 0.20 -0.55 8.46 8.48 1owwA1 SER 31 HA -0.11 0.12 0.74 -0.75 4.49 4.49 1owwA1 SER 31 HB2 -0.22 0.02 0.06 -0.04 3.95 3.77 1owwA1 SER 31 HB3 -0.16 -0.05 0.00 -0.04 3.93 3.68 1owwA1 LYS 32 H -0.25 0.16 0.18 -0.55 8.42 7.96 1owwA1 LYS 32 HA -0.18 0.07 0.41 -0.75 4.32 3.86 1owwA1 LYS 32 HB2 -0.17 -0.09 0.03 -0.04 1.87 1.59 1owwA1 LYS 32 HB3 -0.11 0.13 0.07 -0.04 1.79 1.83 1owwA1 LYS 32 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.30 1owwA1 LYS 32 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.26 1owwA1 LYS 32 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 1owwA1 LYS 32 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.55 1owwA1 LYS 32 HE2 -0.11 -0.00 -0.01 -0.04 2.99 2.82 1owwA1 LYS 32 HE3 -0.10 -0.00 -0.04 -0.04 2.99 2.80 1owwA1 TYR 33 H -0.03 0.61 0.28 -0.55 8.29 8.60 1owwA1 TYR 33 HA -0.17 0.16 0.76 -0.75 4.56 4.56 1owwA1 TYR 33 HB2 -0.04 0.03 -0.02 -0.04 3.06 2.99 1owwA1 TYR 33 HB3 -0.51 -0.02 -0.12 -0.04 2.98 2.28 1owwA1 TYR 33 HD2 -0.04 0.08 -0.14 -0.04 7.15 7.01 1owwA1 TYR 33 HE2 0.12 0.06 -0.10 -0.04 6.85 6.89 1owwA1 ILE 34 H -0.09 0.82 0.36 -0.55 8.25 8.79 1owwA1 ILE 34 HA -0.08 0.15 0.96 -0.75 4.18 4.47 1owwA1 ILE 34 HB -0.12 -0.02 0.14 -0.04 1.89 1.85 1owwA1 ILE 34 HG12 -0.12 -0.03 -0.02 -0.04 1.49 1.27 1owwA1 ILE 34 HG13 -0.10 0.07 0.12 -0.04 1.21 1.26 1owwA1 ILE 34 HG23 -0.16 0.02 -0.17 -0.04 0.93 0.58 1owwA1 ILE 34 HD13 -0.10 0.00 -0.23 -0.04 0.88 0.51 1owwA1 LEU 35 H -0.01 0.52 0.24 -0.55 8.37 8.58 1owwA1 LEU 35 HA 0.05 0.25 0.97 -0.75 4.35 4.86 1owwA1 LEU 35 HB2 0.23 -0.06 0.01 -0.04 1.64 1.78 1owwA1 LEU 35 HB3 0.54 0.02 -0.15 -0.04 1.64 2.01 1owwA1 LEU 35 HG -0.22 0.01 -0.11 -0.04 1.64 1.27 1owwA1 LEU 35 HD13 0.24 -0.01 -0.19 -0.04 0.93 0.92 1owwA1 LEU 35 HD23 0.27 0.04 -0.14 -0.04 0.89 1.02 1owwA1 ARG 36 H 0.10 0.74 0.38 -0.55 8.46 9.13 1owwA1 ARG 36 HA -0.39 0.15 0.84 -0.75 4.34 4.19 1owwA1 ARG 36 HB2 -0.66 0.12 0.16 -0.04 1.90 1.48 1owwA1 ARG 36 HB3 -0.46 -0.04 0.09 -0.04 1.80 1.34 1owwA1 ARG 36 HG2 -0.19 0.02 0.01 -0.04 1.67 1.47 1owwA1 ARG 36 HG3 -0.08 -0.04 -0.06 -0.04 1.67 1.45 1owwA1 ARG 36 HD2 -0.39 -0.04 -0.09 -0.04 3.22 2.67 1owwA1 ARG 36 HD3 -1.68 0.03 -0.09 -0.04 3.22 1.45 1owwA1 TRP 37 H -0.42 0.64 0.30 -0.55 7.97 7.95 1owwA1 TRP 37 HA 0.26 0.22 0.88 -0.75 4.62 5.23 1owwA1 TRP 37 HB2 0.10 0.01 -0.06 -0.04 3.23 3.24 1owwA1 TRP 37 HB3 0.28 0.01 -0.20 -0.04 3.23 3.29 1owwA1 TRP 37 HD1 0.01 -0.01 -0.25 -0.04 7.22 6.93 1owwA1 TRP 37 HE1 0.04 0.07 -0.10 -0.04 10.20 10.16 1owwA1 TRP 37 HE3 0.15 -0.03 -0.58 -0.04 7.59 7.09 1owwA1 TRP 37 HZ2 0.08 0.07 -0.11 -0.04 7.44 7.44 1owwA1 TRP 37 HZ3 0.14 0.02 -0.20 -0.04 7.13 7.05 1owwA1 TRP 37 HH2 0.18 0.01 -0.24 -0.04 7.19 7.10 1owwA1 ARG 38 H 0.33 0.65 0.33 -0.55 8.46 9.23 1owwA1 ARG 38 HA 0.23 0.14 0.85 -0.75 4.34 4.81 1owwA1 ARG 38 HB2 -0.30 -0.01 -0.13 -0.04 1.90 1.41 1owwA1 ARG 38 HB3 -0.30 -0.05 0.03 -0.04 1.80 1.44 1owwA1 ARG 38 HG2 -0.25 0.10 -0.25 -0.04 1.67 1.23 1owwA1 ARG 38 HG3 -0.15 0.08 -0.02 -0.04 1.67 1.54 1owwA1 ARG 38 HD2 -0.47 -0.20 -0.22 -0.04 3.22 2.29 1owwA1 ARG 38 HD3 -1.14 0.06 -0.29 -0.04 3.22 1.82 1owwA1 PRO 39 HA -0.46 0.09 0.76 -0.51 4.44 4.33 1owwA1 PRO 39 HB2 -0.22 0.02 0.05 -0.04 2.28 2.08 1owwA1 PRO 39 HB3 -0.50 0.03 0.08 -0.04 2.02 1.59 1owwA1 PRO 39 HG2 -0.02 -0.03 0.19 -0.04 2.03 2.13 1owwA1 PRO 39 HG3 0.09 0.05 0.10 -0.04 2.03 2.23 1owwA1 PRO 39 HD2 0.10 0.16 0.28 -0.04 3.68 4.18 1owwA1 PRO 39 HD3 0.40 0.14 0.14 -0.04 3.65 4.29 1owwA1 LYS 40 H -0.23 0.29 0.27 -0.55 8.42 8.20 1owwA1 LYS 40 HA -0.15 0.09 0.38 -0.75 4.32 3.89 1owwA1 LYS 40 HB2 -0.13 -0.07 -0.06 -0.04 1.87 1.56 1owwA1 LYS 40 HB3 -0.12 -0.01 0.07 -0.04 1.79 1.69 1owwA1 LYS 40 HG2 -0.13 0.01 -0.03 -0.04 1.46 1.27 1owwA1 LYS 40 HG3 -0.09 -0.02 -0.04 -0.04 1.46 1.26 1owwA1 LYS 40 HD2 -0.08 -0.02 -0.11 -0.04 1.69 1.44 1owwA1 LYS 40 HD3 -0.10 0.08 -0.29 -0.04 1.68 1.33 1owwA1 LYS 40 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.80 1owwA1 LYS 40 HE3 -0.07 -0.00 -0.09 -0.04 2.99 2.79 1owwA1 ASN 41 H -0.13 0.46 0.32 -0.55 8.53 8.63 1owwA1 ASN 41 HA -0.08 0.08 0.66 -0.75 4.76 4.66 1owwA1 ASN 41 HB2 -0.09 -0.06 0.11 -0.04 2.88 2.80 1owwA1 ASN 41 HB3 -0.07 -0.04 0.04 -0.04 2.79 2.68 1owwA1 ASN 41 HD21 -0.07 -0.04 0.10 -0.04 7.03 6.98 1owwA1 ASN 41 HD22 -0.09 -0.04 0.03 -0.04 7.74 7.61 1owwA1 SER 42 H -0.10 0.24 0.26 -0.55 8.46 8.32 1owwA1 SER 42 HA -0.08 0.19 0.83 -0.75 4.49 4.68 1owwA1 SER 42 HB2 -0.07 -0.06 0.12 -0.04 3.95 3.90 1owwA1 SER 42 HB3 -0.06 0.04 0.08 -0.04 3.93 3.96 1owwA1 VAL 43 H -0.11 0.16 0.03 -0.55 8.24 7.78 1owwA1 VAL 43 HA -0.29 0.21 0.74 -0.75 4.13 4.03 1owwA1 VAL 43 HB -0.21 0.03 0.16 -0.04 2.12 2.06 1owwA1 VAL 43 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 1owwA1 VAL 43 HG23 -0.10 -0.01 0.05 -0.04 0.95 0.85 1owwA1 GLY 44 H -0.15 0.12 -0.33 -0.55 8.43 7.52 1owwA1 GLY 44 HA2 -0.06 0.15 0.61 -0.51 4.01 4.19 1owwA1 GLY 44 HA3 -0.06 -0.06 0.37 -0.51 4.01 3.74 1owwA1 ARG 45 H 0.01 0.05 0.15 -0.55 8.46 8.12 1owwA1 ARG 45 HA 0.20 0.11 0.50 -0.75 4.34 4.39 1owwA1 ARG 45 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 1owwA1 ARG 45 HB3 0.06 -0.02 0.09 -0.04 1.80 1.89 1owwA1 ARG 45 HG2 0.07 0.11 -0.00 -0.04 1.67 1.81 1owwA1 ARG 45 HG3 0.08 0.00 0.11 -0.04 1.67 1.82 1owwA1 ARG 45 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1owwA1 ARG 45 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1owwA1 TRP 46 H 0.33 0.21 0.24 -0.55 7.97 8.22 1owwA1 TRP 46 HA -0.09 0.12 0.82 -0.75 4.62 4.71 1owwA1 TRP 46 HB2 -0.19 0.21 0.13 -0.04 3.23 3.35 1owwA1 TRP 46 HB3 -0.07 0.02 -0.12 -0.04 3.23 3.02 1owwA1 TRP 46 HD1 -0.07 -0.10 0.06 -0.04 7.22 7.06 1owwA1 TRP 46 HE1 -0.06 -0.02 -0.06 -0.04 10.20 10.02 1owwA1 TRP 46 HE3 -0.12 0.03 -0.41 -0.04 7.59 7.05 1owwA1 TRP 46 HZ2 -0.07 -0.02 -0.08 -0.04 7.44 7.23 1owwA1 TRP 46 HZ3 -0.08 -0.01 -0.24 -0.04 7.13 6.76 1owwA1 TRP 46 HH2 -0.08 -0.03 -0.12 -0.04 7.19 6.93 1owwA1 LYS 47 H -0.21 0.52 0.38 -0.55 8.42 8.55 1owwA1 LYS 47 HA -0.31 0.11 0.81 -0.75 4.32 4.18 1owwA1 LYS 47 HB2 -1.28 0.04 0.10 -0.04 1.87 0.69 1owwA1 LYS 47 HB3 -0.55 0.03 0.06 -0.04 1.79 1.29 1owwA1 LYS 47 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.36 1owwA1 LYS 47 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1owwA1 LYS 47 HD2 0.61 0.03 -0.02 -0.04 1.69 2.27 1owwA1 LYS 47 HD3 0.31 0.01 0.01 -0.04 1.68 1.97 1owwA1 LYS 47 HE2 0.23 0.09 0.03 -0.04 2.99 3.30 1owwA1 LYS 47 HE3 0.14 -0.05 -0.00 -0.04 2.99 3.03 1owwA1 GLU 48 H -0.45 0.30 0.30 -0.55 8.60 8.21 1owwA1 GLU 48 HA -0.87 0.15 0.69 -0.75 4.29 3.50 1owwA1 GLU 48 HB2 -0.30 0.10 0.16 -0.04 2.09 2.01 1owwA1 GLU 48 HB3 -0.52 0.01 0.02 -0.04 1.99 1.46 1owwA1 GLU 48 HG2 -0.31 -0.04 -0.04 -0.04 2.34 1.90 1owwA1 GLU 48 HG3 -0.21 -0.01 -0.19 -0.04 2.34 1.89 1owwA1 ALA 49 H -0.03 0.77 0.44 -0.55 8.40 9.03 1owwA1 ALA 49 HA 0.03 0.11 0.65 -0.75 4.34 4.37 1owwA1 ALA 49 HB3 0.23 0.01 0.02 -0.04 1.41 1.64 1owwA1 THR 50 H -0.04 0.25 0.19 -0.55 8.28 8.13 1owwA1 THR 50 HA -0.07 0.18 1.07 -0.75 4.39 4.82 1owwA1 THR 50 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 1owwA1 THR 50 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.09 1owwA1 ILE 51 H -0.03 0.68 0.30 -0.55 8.25 8.65 1owwA1 ILE 51 HA -0.06 0.12 0.86 -0.75 4.18 4.34 1owwA1 ILE 51 HB 0.19 0.01 -0.03 -0.04 1.89 2.01 1owwA1 ILE 51 HG12 -0.25 0.01 -0.17 -0.04 1.49 1.04 1owwA1 ILE 51 HG13 -0.68 0.01 -0.26 -0.04 1.21 0.25 1owwA1 ILE 51 HG23 0.21 0.07 -0.06 -0.04 0.93 1.11 1owwA1 ILE 51 HD13 -0.21 -0.02 -0.29 -0.04 0.88 0.33 1owwA1 PRO 52 HA 0.06 0.06 0.49 -0.51 4.44 4.54 1owwA1 PRO 52 HB2 -0.26 -0.08 0.08 -0.04 2.28 1.98 1owwA1 PRO 52 HB3 0.19 0.00 0.16 -0.04 2.02 2.33 1owwA1 PRO 52 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 1owwA1 PRO 52 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 1owwA1 PRO 52 HD2 -0.01 0.10 0.27 -0.04 3.68 4.00 1owwA1 PRO 52 HD3 0.01 0.24 0.18 -0.04 3.65 4.04 1owwA1 GLY 53 H 0.10 0.08 0.16 -0.55 8.43 8.23 1owwA1 GLY 53 HA2 0.22 0.19 0.38 -0.51 4.01 4.29 1owwA1 GLY 53 HA3 0.07 0.11 0.35 -0.51 4.01 4.03 1owwA1 HIS 54 H 0.19 -0.06 -0.18 -0.55 8.41 7.82 1owwA1 HIS 54 HA 0.08 0.17 0.55 -0.75 4.63 4.67 1owwA1 HIS 54 HB2 0.03 0.01 0.05 -0.04 3.26 3.32 1owwA1 HIS 54 HB3 0.04 -0.01 0.05 -0.04 3.20 3.23 1owwA1 HIS 54 HD2 0.01 0.01 -0.13 -0.04 6.97 6.82 1owwA1 HIS 54 HE1 0.04 0.00 0.03 -0.04 7.75 7.77 1owwA1 LEU 55 H -0.31 0.07 -0.32 -0.55 8.37 7.27 1owwA1 LEU 55 HA -0.18 0.04 0.71 -0.75 4.35 4.17 1owwA1 LEU 55 HB2 -0.10 0.10 0.08 -0.04 1.64 1.69 1owwA1 LEU 55 HB3 -0.15 0.07 0.09 -0.04 1.64 1.61 1owwA1 LEU 55 HG -0.79 -0.11 0.00 -0.04 1.64 0.70 1owwA1 LEU 55 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 1owwA1 LEU 55 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1owwA1 ASN 56 H -0.35 0.12 0.16 -0.55 8.53 7.92 1owwA1 ASN 56 HA -1.00 0.20 0.66 -0.75 4.76 3.87 1owwA1 ASN 56 HB2 -0.57 0.11 0.18 -0.04 2.88 2.56 1owwA1 ASN 56 HB3 -0.26 0.06 -0.05 -0.04 2.79 2.51 1owwA1 ASN 56 HD21 -0.36 0.17 0.08 -0.04 7.03 6.88 1owwA1 ASN 56 HD22 -0.22 -0.06 -0.02 -0.04 7.74 7.40 1owwA1 SER 57 H -0.69 0.22 -0.03 -0.55 8.46 7.41 1owwA1 SER 57 HA -1.04 0.13 0.73 -0.75 4.49 3.56 1owwA1 SER 57 HB2 -0.26 0.13 0.09 -0.04 3.95 3.87 1owwA1 SER 57 HB3 -0.40 0.02 -0.03 -0.04 3.93 3.49 1owwA1 TYR 58 H -0.03 0.65 0.22 -0.55 8.29 8.58 1owwA1 TYR 58 HA -0.03 0.06 0.53 -0.75 4.56 4.37 1owwA1 TYR 58 HB2 0.36 0.10 -0.23 -0.04 3.06 3.25 1owwA1 TYR 58 HB3 0.35 -0.02 -0.17 -0.04 2.98 3.09 1owwA1 TYR 58 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.08 1owwA1 TYR 58 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.78 1owwA1 THR 59 H -0.53 0.20 0.08 -0.55 8.28 7.48 1owwA1 THR 59 HA -0.32 0.20 0.80 -0.75 4.39 4.32 1owwA1 THR 59 HB -0.29 -0.01 0.07 -0.04 4.32 4.05 1owwA1 THR 59 HG23 -0.20 -0.00 -0.25 -0.04 1.22 0.72 1owwA1 ILE 60 H -0.39 0.62 0.05 -0.55 8.25 7.99 1owwA1 ILE 60 HA -0.65 0.10 0.70 -0.75 4.18 3.58 1owwA1 ILE 60 HB -0.54 0.02 0.13 -0.04 1.89 1.46 1owwA1 ILE 60 HG12 -0.32 -0.02 -0.18 -0.04 1.49 0.94 1owwA1 ILE 60 HG13 -0.26 0.04 -0.09 -0.04 1.21 0.85 1owwA1 ILE 60 HG23 -1.73 0.02 -0.22 -0.04 0.93 -1.05 1owwA1 ILE 60 HD13 -0.39 -0.00 -0.15 -0.04 0.88 0.30 1owwA1 LYS 61 H -0.26 0.22 0.10 -0.55 8.42 7.92 1owwA1 LYS 61 HA -0.13 0.21 0.79 -0.75 4.32 4.43 1owwA1 LYS 61 HB2 -0.06 0.04 -0.03 -0.04 1.87 1.77 1owwA1 LYS 61 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 1owwA1 LYS 61 HG2 -0.13 -0.05 -0.18 -0.04 1.46 1.06 1owwA1 LYS 61 HG3 -0.21 0.06 -0.29 -0.04 1.46 0.98 1owwA1 LYS 61 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.53 1owwA1 LYS 61 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 1owwA1 LYS 61 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 1owwA1 LYS 61 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1owwA1 GLY 62 H -0.02 0.13 0.10 -0.55 8.43 8.09 1owwA1 GLY 62 HA2 0.04 -0.01 0.34 -0.51 4.01 3.86 1owwA1 GLY 62 HA3 0.07 0.07 0.53 -0.51 4.01 4.16 1owwA1 LEU 63 H 0.03 0.18 0.19 -0.55 8.37 8.22 1owwA1 LEU 63 HA 0.16 0.13 0.72 -0.75 4.35 4.61 1owwA1 LEU 63 HB2 0.04 0.09 -0.14 -0.04 1.64 1.59 1owwA1 LEU 63 HB3 0.16 -0.04 0.01 -0.04 1.64 1.73 1owwA1 LEU 63 HG -0.20 -0.01 -0.55 -0.04 1.64 0.84 1owwA1 LEU 63 HD13 -0.29 -0.03 -0.24 -0.04 0.93 0.33 1owwA1 LEU 63 HD23 -0.51 0.01 -0.25 -0.04 0.89 0.10 1owwA1 LYS 64 H 0.33 0.13 0.10 -0.55 8.42 8.42 1owwA1 LYS 64 HA 0.09 0.12 0.71 -0.75 4.32 4.50 1owwA1 LYS 64 HB2 0.10 -0.04 0.00 -0.04 1.87 1.89 1owwA1 LYS 64 HB3 0.06 0.10 0.02 -0.04 1.79 1.93 1owwA1 LYS 64 HG2 0.08 0.01 -0.05 -0.04 1.46 1.47 1owwA1 LYS 64 HG3 0.16 -0.05 -0.07 -0.04 1.46 1.47 1owwA1 LYS 64 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1owwA1 LYS 64 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.66 1owwA1 LYS 64 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.03 1owwA1 LYS 64 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1owwA1 PRO 65 HA 0.09 0.25 0.44 -0.51 4.44 4.71 1owwA1 PRO 65 HB2 0.04 -0.07 -0.09 -0.04 2.28 2.12 1owwA1 PRO 65 HB3 0.05 0.02 -0.09 -0.04 2.02 1.96 1owwA1 PRO 65 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 1owwA1 PRO 65 HG3 0.03 0.02 0.00 -0.04 2.03 2.04 1owwA1 PRO 65 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 1owwA1 PRO 65 HD3 0.06 0.16 0.09 -0.04 3.65 3.91 1owwA1 GLY 66 H 0.06 0.02 -0.12 -0.55 8.43 7.85 1owwA1 GLY 66 HA2 0.03 -0.00 0.46 -0.51 4.01 3.99 1owwA1 GLY 66 HA3 0.02 -0.03 0.25 -0.51 4.01 3.74 1owwA1 VAL 67 H 0.03 0.23 -0.19 -0.55 8.24 7.77 1owwA1 VAL 67 HA -0.08 0.12 0.89 -0.75 4.13 4.31 1owwA1 VAL 67 HB -0.07 0.10 -0.25 -0.04 2.12 1.86 1owwA1 VAL 67 HG13 -0.28 0.01 -0.24 -0.04 0.97 0.42 1owwA1 VAL 67 HG23 -0.22 0.03 0.02 -0.04 0.95 0.74 1owwA1 VAL 68 H -0.16 0.18 0.19 -0.55 8.24 7.90 1owwA1 VAL 68 HA -0.10 0.15 1.02 -0.75 4.13 4.45 1owwA1 VAL 68 HB -0.06 -0.02 0.07 -0.04 2.12 2.07 1owwA1 VAL 68 HG13 -0.11 -0.01 0.13 -0.04 0.97 0.94 1owwA1 VAL 68 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1owwA1 TYR 69 H -0.24 0.68 0.40 -0.55 8.29 8.58 1owwA1 TYR 69 HA -0.18 -0.02 1.01 -0.75 4.56 4.62 1owwA1 TYR 69 HB2 -1.49 -0.01 -0.05 -0.04 3.06 1.47 1owwA1 TYR 69 HB3 -0.36 0.07 -0.12 -0.04 2.98 2.53 1owwA1 TYR 69 HD2 -0.02 -0.03 -0.38 -0.04 7.15 6.68 1owwA1 TYR 69 HE2 0.15 0.07 -0.10 -0.04 6.85 6.94 1owwA1 GLU 70 H -0.05 0.65 0.40 -0.55 8.60 9.06 1owwA1 GLU 70 HA -0.08 0.10 1.07 -0.75 4.29 4.62 1owwA1 GLU 70 HB2 -0.10 0.09 0.13 -0.04 2.09 2.17 1owwA1 GLU 70 HB3 -0.11 -0.03 0.14 -0.04 1.99 1.96 1owwA1 GLU 70 HG2 -0.15 0.09 0.11 -0.04 2.34 2.35 1owwA1 GLU 70 HG3 -0.16 -0.04 -0.04 -0.04 2.34 2.05 1owwA1 GLY 71 H -0.14 0.49 0.18 -0.55 8.43 8.41 1owwA1 GLY 71 HA2 0.20 0.22 1.02 -0.51 4.01 4.95 1owwA1 GLY 71 HA3 0.24 -0.02 0.15 -0.51 4.01 3.87 1owwA1 GLN 72 H 0.04 0.71 0.31 -0.55 8.47 8.99 1owwA1 GLN 72 HA -0.47 0.17 0.94 -0.75 4.36 4.26 1owwA1 GLN 72 HB2 0.01 -0.06 0.03 -0.04 2.15 2.08 1owwA1 GLN 72 HB3 -0.06 0.03 -0.00 -0.04 2.02 1.95 1owwA1 GLN 72 HG2 -0.09 0.03 -0.00 -0.04 2.40 2.29 1owwA1 GLN 72 HG3 0.08 -0.05 -0.39 -0.04 2.39 1.98 1owwA1 GLN 72 HE21 0.16 -0.01 -0.09 -0.04 6.97 7.00 1owwA1 GLN 72 HE22 0.05 0.01 -0.10 -0.04 7.69 7.61 1owwA1 LEU 73 H 0.01 0.54 0.16 -0.55 8.37 8.54 1owwA1 LEU 73 HA -0.04 0.27 1.07 -0.75 4.35 4.89 1owwA1 LEU 73 HB2 0.17 -0.01 -0.07 -0.04 1.64 1.70 1owwA1 LEU 73 HB3 0.19 -0.05 0.13 -0.04 1.64 1.87 1owwA1 LEU 73 HG -0.26 -0.03 -0.19 -0.04 1.64 1.11 1owwA1 LEU 73 HD13 -1.05 0.06 -0.15 -0.04 0.93 -0.25 1owwA1 LEU 73 HD23 -0.50 -0.01 -0.15 -0.04 0.89 0.19 1owwA1 ILE 74 H -0.09 0.48 0.22 -0.55 8.25 8.31 1owwA1 ILE 74 HA -0.08 0.09 0.87 -0.75 4.18 4.31 1owwA1 ILE 74 HB -0.12 -0.05 0.10 -0.04 1.89 1.78 1owwA1 ILE 74 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 1owwA1 ILE 74 HG13 -0.11 0.02 -0.15 -0.04 1.21 0.93 1owwA1 ILE 74 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 1owwA1 ILE 74 HD13 -0.14 0.00 -0.08 -0.04 0.88 0.61 1owwA1 SER 75 H -0.10 0.52 0.20 -0.55 8.46 8.53 1owwA1 SER 75 HA -0.19 0.24 0.93 -0.75 4.49 4.72 1owwA1 SER 75 HB2 -0.08 -0.12 0.09 -0.04 3.95 3.80 1owwA1 SER 75 HB3 -0.15 0.07 -0.04 -0.04 3.93 3.77 1owwA1 ILE 76 H -0.23 0.29 0.08 -0.55 8.25 7.84 1owwA1 ILE 76 HA -0.18 0.05 0.67 -0.75 4.18 3.97 1owwA1 ILE 76 HB -0.18 -0.10 0.09 -0.04 1.89 1.66 1owwA1 ILE 76 HG12 -0.15 0.01 -0.10 -0.04 1.49 1.20 1owwA1 ILE 76 HG13 -0.12 0.02 -0.05 -0.04 1.21 1.02 1owwA1 ILE 76 HG23 -0.13 0.07 0.03 -0.04 0.93 0.86 1owwA1 ILE 76 HD13 -0.13 0.00 -0.19 -0.04 0.88 0.52 1owwA1 GLN 77 H -0.17 0.42 0.31 -0.55 8.47 8.48 1owwA1 GLN 77 HA -0.22 0.22 0.78 -0.75 4.36 4.38 1owwA1 GLN 77 HB2 -0.17 -0.04 0.01 -0.04 2.15 1.92 1owwA1 GLN 77 HB3 -0.43 -0.02 0.22 -0.04 2.02 1.75 1owwA1 GLN 77 HG2 -0.38 0.09 -0.11 -0.04 2.40 1.95 1owwA1 GLN 77 HG3 -0.25 -0.04 -0.23 -0.04 2.39 1.83 1owwA1 GLN 77 HE21 -0.25 -0.04 -0.09 -0.04 6.97 6.54 1owwA1 GLN 77 HE22 -0.13 0.01 -0.06 -0.04 7.69 7.47 1owwA1 GLN 78 H -0.04 0.31 0.13 -0.55 8.47 8.33 1owwA1 GLN 78 HA -0.29 0.08 0.52 -0.75 4.36 3.93 1owwA1 GLN 78 HB2 0.14 -0.02 0.22 -0.04 2.15 2.45 1owwA1 GLN 78 HB3 0.06 0.02 0.09 -0.04 2.02 2.16 1owwA1 GLN 78 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.24 1owwA1 GLN 78 HG3 0.08 0.05 -0.08 -0.04 2.39 2.41 1owwA1 GLN 78 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 1owwA1 GLN 78 HE22 0.04 -0.03 0.04 -0.04 7.69 7.70 1owwA1 TYR 79 H -0.43 0.43 0.21 -0.55 8.29 7.95 1owwA1 TYR 79 HA -0.01 0.05 0.29 -0.75 4.56 4.13 1owwA1 TYR 79 HB2 0.01 0.11 0.02 -0.04 3.06 3.16 1owwA1 TYR 79 HB3 0.00 -0.01 0.19 -0.04 2.98 3.12 1owwA1 TYR 79 HD2 0.00 0.04 -0.09 -0.04 7.15 7.07 1owwA1 TYR 79 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 1owwA1 GLY 80 H 0.00 -0.04 -0.76 -0.55 8.43 7.09 1owwA1 GLY 80 HA2 0.08 0.19 0.74 -0.51 4.01 4.51 1owwA1 GLY 80 HA3 0.08 -0.09 0.23 -0.51 4.01 3.73 1owwA1 HIS 81 H 0.10 0.06 0.08 -0.55 8.41 8.09 1owwA1 HIS 81 HA -0.03 0.16 0.49 -0.75 4.63 4.50 1owwA1 HIS 81 HB2 -0.01 0.01 0.10 -0.04 3.26 3.31 1owwA1 HIS 81 HB3 -0.07 -0.01 0.02 -0.04 3.20 3.10 1owwA1 HIS 81 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1owwA1 HIS 81 HE1 -0.02 -0.01 0.05 -0.04 7.75 7.73 1owwA1 GLN 82 H -0.92 0.32 0.21 -0.55 8.47 7.53 1owwA1 GLN 82 HA -0.24 0.08 0.56 -0.75 4.36 4.01 1owwA1 GLN 82 HB2 -0.18 0.09 -0.06 -0.04 2.15 1.95 1owwA1 GLN 82 HB3 -0.15 0.02 0.01 -0.04 2.02 1.86 1owwA1 GLN 82 HG2 -0.14 -0.06 -0.03 -0.04 2.40 2.13 1owwA1 GLN 82 HG3 -0.21 0.02 -0.18 -0.04 2.39 1.97 1owwA1 GLN 82 HE21 -0.06 0.02 -0.11 -0.04 6.97 6.78 1owwA1 GLN 82 HE22 -0.07 0.00 -0.08 -0.04 7.69 7.50 1owwA1 GLU 83 H -0.21 0.71 0.29 -0.55 8.60 8.85 1owwA1 GLU 83 HA -0.20 0.13 0.83 -0.75 4.29 4.29 1owwA1 GLU 83 HB2 -0.10 0.07 0.04 -0.04 2.09 2.07 1owwA1 GLU 83 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.88 1owwA1 GLU 83 HG2 -0.16 0.02 -0.09 -0.04 2.34 2.07 1owwA1 GLU 83 HG3 -0.07 -0.31 0.03 -0.04 2.34 1.95 1owwA1 VAL 84 H -0.07 0.23 0.18 -0.55 8.24 8.03 1owwA1 VAL 84 HA -0.06 0.13 0.91 -0.75 4.13 4.36 1owwA1 VAL 84 HB -0.06 0.02 -0.14 -0.04 2.12 1.89 1owwA1 VAL 84 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.89 1owwA1 VAL 84 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 1owwA1 THR 85 H -0.01 0.48 0.21 -0.55 8.28 8.41 1owwA1 THR 85 HA 0.04 0.13 0.90 -0.75 4.39 4.71 1owwA1 THR 85 HB 0.12 0.02 0.23 -0.04 4.32 4.65 1owwA1 THR 85 HG23 0.13 0.03 0.05 -0.04 1.22 1.40 1owwA1 ARG 86 H 0.07 0.24 0.21 -0.55 8.46 8.43 1owwA1 ARG 86 HA -0.24 0.19 1.07 -0.75 4.34 4.61 1owwA1 ARG 86 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1owwA1 ARG 86 HB3 -0.07 0.06 0.09 -0.04 1.80 1.84 1owwA1 ARG 86 HG2 -0.05 0.05 -0.13 -0.04 1.67 1.50 1owwA1 ARG 86 HG3 -0.01 -0.08 -0.36 -0.04 1.67 1.17 1owwA1 ARG 86 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 1owwA1 ARG 86 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 1owwA1 PHE 87 H -0.44 0.63 0.41 -0.55 8.34 8.38 1owwA1 PHE 87 HA 0.04 0.05 0.55 -0.75 4.62 4.51 1owwA1 PHE 87 HB2 0.09 0.05 0.13 -0.04 3.15 3.38 1owwA1 PHE 87 HB3 0.03 0.11 -0.02 -0.04 3.06 3.15 1owwA1 PHE 87 HD2 0.16 0.00 -0.50 -0.04 7.28 6.90 1owwA1 PHE 87 HE2 0.18 -0.03 -0.24 -0.04 7.38 7.25 1owwA1 PHE 87 HZ 0.07 0.00 -0.35 -0.04 7.32 7.00 1owwA1 ASP 88 H 0.32 0.30 0.27 -0.55 8.40 8.75 1owwA1 ASP 88 HA 0.10 -0.03 0.63 -0.75 4.63 4.58 1owwA1 ASP 88 HB2 -0.00 0.21 0.23 -0.04 2.71 3.11 1owwA1 ASP 88 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 1owwA1 PHE 89 H -0.17 0.62 0.31 -0.55 8.34 8.55 1owwA1 PHE 89 HA 0.12 0.10 0.55 -0.75 4.62 4.64 1owwA1 PHE 89 HB2 -0.02 0.10 0.09 -0.04 3.15 3.28 1owwA1 PHE 89 HB3 0.09 0.03 0.03 -0.04 3.06 3.16 1owwA1 PHE 89 HD2 -0.06 0.03 -0.37 -0.04 7.28 6.83 1owwA1 PHE 89 HE2 -0.13 0.01 -0.19 -0.04 7.38 7.02 1owwA1 PHE 89 HZ -0.35 -0.01 -0.17 -0.04 7.32 6.75 1owwA1 THR 90 H 0.30 0.22 0.17 -0.55 8.28 8.42 1owwA1 THR 90 HA 0.09 0.16 1.03 -0.75 4.39 4.92 1owwA1 THR 90 HB 0.09 0.08 -0.12 -0.04 4.32 4.34 1owwA1 THR 90 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 1owwA1 THR 91 H 0.18 0.63 0.30 -0.55 8.28 8.85 1owwA1 THR 91 HA 0.27 0.16 0.80 -0.75 4.39 4.87 1owwA1 THR 91 HB 0.19 0.21 0.09 -0.04 4.32 4.77 1owwA1 THR 91 HG23 0.34 -0.01 -0.15 -0.04 1.22 1.36 1owwA1 THR 92 H 0.11 0.41 0.21 -0.55 8.28 8.46 1owwA1 THR 92 HA 0.06 -0.04 0.90 -0.75 4.39 4.55 1owwA1 THR 92 HB 0.07 0.05 -0.23 -0.04 4.32 4.17 1owwA1 THR 92 HG23 0.06 0.04 -0.08 -0.04 1.22 1.19 1owwA1 SER 93 H 0.03 0.11 0.10 -0.55 8.46 8.16 1owwA1 SER 93 HA 0.03 0.26 0.67 -0.75 4.49 4.69 1owwA1 SER 93 HB2 0.03 -0.00 -0.05 -0.04 3.95 3.89 1owwA1 SER 93 HB3 0.02 0.02 0.05 -0.04 3.93 3.99