============================================================================= 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 16.053 -1.174 11.470 -99.200 -91.000 HIS 18 0.900 14.001 10.151 17.361 -99.200 -91.000 TRP 22 1.040 16.402 3.399 4.332 -99.200 -91.000 TRP6 22 1.020 16.972 5.552 5.123 -99.200 -91.000 HIS 29 0.900 11.557 -1.147 -10.544 -99.200 -91.000 TYR 33 0.840 16.047 3.974 0.140 -99.200 -91.000 TRP 37 1.040 10.741 15.437 9.878 -99.200 -91.000 TRP6 37 1.020 12.445 15.002 8.294 -99.200 -91.000 TRP 46 1.040 3.696 17.184 4.963 -99.200 -91.000 TRP6 46 1.020 3.754 14.819 4.921 -99.200 -91.000 HIS 54 0.900 25.385 7.140 -1.821 -99.200 -91.000 TYR 58 0.840 18.322 12.645 6.685 -99.200 -91.000 TYR 69 0.840 8.301 15.419 15.229 -99.200 -91.000 TYR 79 0.840 14.886 6.762 -15.260 -99.200 -91.000 HIS 81 0.900 4.486 2.024 -10.880 -99.200 -91.000 PHE 87 1.000 8.727 5.747 9.833 -99.200 -91.000 PHE 89 1.000 9.883 10.172 14.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owwA13 SER 1 H 0.02 0.00 0.05 -0.55 8.46 7.99 1owwA13 SER 1 HA 0.04 -0.06 0.21 -0.75 4.49 3.92 1owwA13 SER 1 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1owwA13 SER 1 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.88 1owwA13 GLY 2 H 0.04 0.28 0.15 -0.55 8.43 8.35 1owwA13 GLY 2 HA2 0.03 0.01 0.30 -0.51 4.01 3.85 1owwA13 GLY 2 HA3 0.03 0.11 0.47 -0.51 4.01 4.11 1owwA13 PRO 3 HA 0.06 -0.00 0.19 -0.51 4.44 4.17 1owwA13 PRO 3 HB2 0.06 0.02 0.10 -0.04 2.28 2.43 1owwA13 PRO 3 HB3 0.07 0.01 0.21 -0.04 2.02 2.27 1owwA13 PRO 3 HG2 0.05 0.02 0.15 -0.04 2.03 2.21 1owwA13 PRO 3 HG3 0.05 0.11 0.22 -0.04 2.03 2.36 1owwA13 PRO 3 HD2 0.04 0.11 0.27 -0.04 3.68 4.05 1owwA13 PRO 3 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1owwA13 VAL 4 H 0.07 0.05 0.13 -0.55 8.24 7.93 1owwA13 VAL 4 HA 0.08 0.10 0.44 -0.75 4.13 4.00 1owwA13 VAL 4 HB 0.05 -0.05 -0.04 -0.04 2.12 2.04 1owwA13 VAL 4 HG13 0.08 0.00 -0.21 -0.04 0.97 0.80 1owwA13 VAL 4 HG23 0.08 0.00 -0.03 -0.04 0.95 0.96 1owwA13 GLU 5 H 0.09 0.17 0.02 -0.55 8.60 8.33 1owwA13 GLU 5 HA 0.09 0.16 0.84 -0.75 4.29 4.63 1owwA13 GLU 5 HB2 0.17 -0.06 0.18 -0.04 2.09 2.35 1owwA13 GLU 5 HB3 0.22 0.03 0.01 -0.04 1.99 2.21 1owwA13 GLU 5 HG2 0.09 0.05 -0.04 -0.04 2.34 2.41 1owwA13 GLU 5 HG3 0.09 0.01 -0.07 -0.04 2.34 2.33 1owwA13 VAL 6 H -0.01 0.32 0.11 -0.55 8.24 8.11 1owwA13 VAL 6 HA -0.59 0.19 1.01 -0.75 4.13 3.99 1owwA13 VAL 6 HB -0.10 -0.01 -0.18 -0.04 2.12 1.79 1owwA13 VAL 6 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 1owwA13 VAL 6 HG23 -0.34 0.03 -0.16 -0.04 0.95 0.45 1owwA13 PHE 7 H -0.80 0.70 0.37 -0.55 8.34 8.06 1owwA13 PHE 7 HA -0.16 0.09 0.75 -0.75 4.62 4.55 1owwA13 PHE 7 HB2 -0.07 0.02 -0.11 -0.04 3.15 2.95 1owwA13 PHE 7 HB3 -0.06 0.05 -0.11 -0.04 3.06 2.90 1owwA13 PHE 7 HD2 -0.04 -0.03 -0.33 -0.04 7.28 6.84 1owwA13 PHE 7 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1owwA13 PHE 7 HZ -0.04 0.01 -0.17 -0.04 7.32 7.07 1owwA13 ILE 8 H -0.01 0.22 0.16 -0.55 8.25 8.06 1owwA13 ILE 8 HA -0.08 0.11 0.99 -0.75 4.18 4.45 1owwA13 ILE 8 HB -0.20 -0.01 0.12 -0.04 1.89 1.76 1owwA13 ILE 8 HG12 -0.35 -0.00 -0.18 -0.04 1.49 0.92 1owwA13 ILE 8 HG13 -0.33 -0.07 -0.15 -0.04 1.21 0.62 1owwA13 ILE 8 HG23 -0.18 0.04 -0.26 -0.04 0.93 0.48 1owwA13 ILE 8 HD13 -0.89 0.01 -0.10 -0.04 0.88 -0.15 1owwA13 THR 9 H 0.02 0.37 0.20 -0.55 8.28 8.32 1owwA13 THR 9 HA 0.02 0.16 0.81 -0.75 4.39 4.62 1owwA13 THR 9 HB 0.01 -0.15 0.13 -0.04 4.32 4.26 1owwA13 THR 9 HG23 0.07 0.00 -0.20 -0.04 1.22 1.05 1owwA13 GLU 10 H -0.01 0.13 0.11 -0.55 8.60 8.28 1owwA13 GLU 10 HA -0.01 0.00 0.28 -0.75 4.29 3.81 1owwA13 GLU 10 HB2 -0.02 -0.04 -0.12 -0.04 2.09 1.86 1owwA13 GLU 10 HB3 -0.03 0.14 0.01 -0.04 1.99 2.08 1owwA13 GLU 10 HG2 -0.02 -0.00 0.14 -0.04 2.34 2.42 1owwA13 GLU 10 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.31 1owwA13 THR 11 H 0.01 0.08 -0.51 -0.55 8.28 7.31 1owwA13 THR 11 HA 0.00 0.17 0.81 -0.75 4.39 4.61 1owwA13 THR 11 HB 0.06 0.10 -0.15 -0.04 4.32 4.29 1owwA13 THR 11 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 1owwA13 PRO 12 HA 0.01 0.13 0.73 -0.51 4.44 4.80 1owwA13 PRO 12 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1owwA13 PRO 12 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.04 1owwA13 PRO 12 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 1owwA13 PRO 12 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 1owwA13 PRO 12 HD2 -0.01 0.20 0.11 -0.04 3.68 3.95 1owwA13 PRO 12 HD3 -0.01 0.08 -0.25 -0.04 3.65 3.43 1owwA13 SER 13 H 0.00 0.16 -0.22 -0.55 8.46 7.86 1owwA13 SER 13 HA 0.02 0.01 0.24 -0.75 4.49 4.01 1owwA13 SER 13 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 1owwA13 SER 13 HB3 0.01 0.15 0.19 -0.04 3.93 4.23 1owwA13 GLN 14 H -0.02 0.26 -0.05 -0.55 8.47 8.11 1owwA13 GLN 14 HA -0.06 0.14 0.67 -0.75 4.36 4.36 1owwA13 GLN 14 HB2 -0.14 0.14 0.16 -0.04 2.15 2.27 1owwA13 GLN 14 HB3 -0.14 -0.22 0.15 -0.04 2.02 1.77 1owwA13 GLN 14 HG2 -0.05 0.04 0.14 -0.04 2.40 2.48 1owwA13 GLN 14 HG3 -0.04 -0.10 -0.25 -0.04 2.39 1.95 1owwA13 GLN 14 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.79 1owwA13 GLN 14 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.57 1owwA13 PRO 15 HA -0.03 0.06 0.55 -0.51 4.44 4.51 1owwA13 PRO 15 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 1owwA13 PRO 15 HB3 0.01 0.15 0.02 -0.04 2.02 2.16 1owwA13 PRO 15 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.93 1owwA13 PRO 15 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1owwA13 PRO 15 HD2 -0.04 0.06 0.18 -0.04 3.68 3.83 1owwA13 PRO 15 HD3 -0.02 0.15 -0.05 -0.04 3.65 3.69 1owwA13 ASN 16 H -0.10 -0.07 -0.25 -0.55 8.53 7.57 1owwA13 ASN 16 HA -0.04 0.35 0.67 -0.75 4.76 4.99 1owwA13 ASN 16 HB2 -0.04 -0.06 0.07 -0.04 2.88 2.81 1owwA13 ASN 16 HB3 -0.03 0.03 -0.01 -0.04 2.79 2.75 1owwA13 ASN 16 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.92 1owwA13 ASN 16 HD22 -0.05 -0.05 -0.09 -0.04 7.74 7.50 1owwA13 SER 17 H -0.18 -0.04 0.00 -0.55 8.46 7.70 1owwA13 SER 17 HA -0.20 0.28 0.84 -0.75 4.49 4.65 1owwA13 SER 17 HB2 -0.12 -0.05 -0.08 -0.04 3.95 3.66 1owwA13 SER 17 HB3 -0.13 0.01 -0.01 -0.04 3.93 3.76 1owwA13 HIS 18 H -0.20 0.24 -0.08 -0.55 8.41 7.82 1owwA13 HIS 18 HA -0.16 0.17 0.39 -0.75 4.63 4.28 1owwA13 HIS 18 HB2 -0.43 0.01 0.04 -0.04 3.26 2.84 1owwA13 HIS 18 HB3 -0.40 -0.06 -0.06 -0.04 3.20 2.64 1owwA13 HIS 18 HD2 -0.02 -0.05 -0.23 -0.04 6.97 6.63 1owwA13 HIS 18 HE1 0.03 -0.08 0.09 -0.04 7.75 7.75 1owwA13 PRO 19 HA -0.13 0.16 0.92 -0.51 4.44 4.88 1owwA13 PRO 19 HB2 -0.07 0.02 0.03 -0.04 2.28 2.22 1owwA13 PRO 19 HB3 -0.09 -0.06 0.08 -0.04 2.02 1.90 1owwA13 PRO 19 HG2 -0.04 0.21 0.10 -0.04 2.03 2.26 1owwA13 PRO 19 HG3 -0.05 0.02 0.03 -0.04 2.03 1.98 1owwA13 PRO 19 HD2 -0.00 0.18 0.03 -0.04 3.68 3.85 1owwA13 PRO 19 HD3 -0.08 0.01 -0.10 -0.04 3.65 3.44 1owwA13 ILE 20 H -0.07 0.31 0.31 -0.55 8.25 8.26 1owwA13 ILE 20 HA -0.10 0.05 0.69 -0.75 4.18 4.07 1owwA13 ILE 20 HB -0.16 0.01 -0.03 -0.04 1.89 1.67 1owwA13 ILE 20 HG12 0.20 0.00 -0.23 -0.04 1.49 1.42 1owwA13 ILE 20 HG13 -0.17 0.10 -0.05 -0.04 1.21 1.05 1owwA13 ILE 20 HG23 0.21 -0.03 -0.05 -0.04 0.93 1.02 1owwA13 ILE 20 HD13 -0.16 -0.02 -0.19 -0.04 0.88 0.48 1owwA13 GLN 21 H -0.16 0.67 0.45 -0.55 8.47 8.88 1owwA13 GLN 21 HA -0.43 0.13 0.80 -0.75 4.36 4.11 1owwA13 GLN 21 HB2 -0.01 -0.05 0.03 -0.04 2.15 2.08 1owwA13 GLN 21 HB3 -0.23 0.08 0.14 -0.04 2.02 1.96 1owwA13 GLN 21 HG2 -0.16 0.04 -0.09 -0.04 2.40 2.15 1owwA13 GLN 21 HG3 -0.04 -0.02 -0.36 -0.04 2.39 1.92 1owwA13 GLN 21 HE21 -0.05 0.03 -0.13 -0.04 6.97 6.79 1owwA13 GLN 21 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.51 1owwA13 TRP 22 H -0.78 0.71 0.38 -0.55 7.97 7.74 1owwA13 TRP 22 HA -0.71 0.07 1.01 -0.75 4.62 4.23 1owwA13 TRP 22 HB2 -0.27 0.08 0.05 -0.04 3.23 3.06 1owwA13 TRP 22 HB3 -0.32 -0.11 -0.12 -0.04 3.23 2.63 1owwA13 TRP 22 HD1 -0.53 0.24 -0.15 -0.04 7.22 6.75 1owwA13 TRP 22 HE1 -2.23 0.10 -0.08 -0.04 10.20 7.94 1owwA13 TRP 22 HE3 -0.21 -0.09 -0.45 -0.04 7.59 6.80 1owwA13 TRP 22 HZ2 -0.21 0.19 -0.23 -0.04 7.44 7.15 1owwA13 TRP 22 HZ3 -0.00 -0.06 -0.34 -0.04 7.13 6.68 1owwA13 TRP 22 HH2 -0.03 -0.01 -0.44 -0.04 7.19 6.67 1owwA13 ASN 23 H -0.00 0.41 0.29 -0.55 8.53 8.68 1owwA13 ASN 23 HA 0.03 0.13 0.74 -0.75 4.76 4.90 1owwA13 ASN 23 HB2 0.19 -0.01 0.15 -0.04 2.88 3.17 1owwA13 ASN 23 HB3 0.12 -0.10 0.17 -0.04 2.79 2.94 1owwA13 ASN 23 HD21 0.09 -0.08 0.03 -0.04 7.03 7.04 1owwA13 ASN 23 HD22 0.07 0.00 0.07 -0.04 7.74 7.84 1owwA13 ALA 24 H 0.10 0.27 0.22 -0.55 8.40 8.44 1owwA13 ALA 24 HA 0.17 0.01 0.32 -0.75 4.34 4.08 1owwA13 ALA 24 HB3 0.25 0.04 -0.00 -0.04 1.41 1.65 1owwA13 PRO 25 HA 0.07 0.05 0.55 -0.51 4.44 4.60 1owwA13 PRO 25 HB2 0.08 0.06 -0.01 -0.04 2.28 2.38 1owwA13 PRO 25 HB3 0.06 -0.03 0.12 -0.04 2.02 2.13 1owwA13 PRO 25 HG2 0.08 -0.02 0.05 -0.04 2.03 2.10 1owwA13 PRO 25 HG3 0.08 0.11 0.02 -0.04 2.03 2.19 1owwA13 PRO 25 HD2 0.15 0.14 0.18 -0.04 3.68 4.11 1owwA13 PRO 25 HD3 0.12 0.09 0.07 -0.04 3.65 3.89 1owwA13 GLN 26 H 0.05 0.04 0.16 -0.55 8.47 8.18 1owwA13 GLN 26 HA 0.05 0.14 0.40 -0.75 4.36 4.20 1owwA13 GLN 26 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 1owwA13 GLN 26 HB3 0.04 -0.02 0.13 -0.04 2.02 2.12 1owwA13 GLN 26 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 1owwA13 GLN 26 HG3 0.03 -0.02 -0.13 -0.04 2.39 2.23 1owwA13 GLN 26 HE21 0.03 -0.04 0.02 -0.04 6.97 6.95 1owwA13 GLN 26 HE22 0.03 0.00 0.02 -0.04 7.69 7.71 1owwA13 PRO 27 HA 0.05 0.08 0.44 -0.51 4.44 4.49 1owwA13 PRO 27 HB2 0.08 -0.05 -0.03 -0.04 2.28 2.23 1owwA13 PRO 27 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 1owwA13 PRO 27 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 1owwA13 PRO 27 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 1owwA13 PRO 27 HD2 0.05 0.06 0.10 -0.04 3.68 3.86 1owwA13 PRO 27 HD3 0.04 0.06 0.18 -0.04 3.65 3.89 1owwA13 SER 28 H 0.06 0.14 0.08 -0.55 8.46 8.20 1owwA13 SER 28 HA 0.06 0.26 0.77 -0.75 4.49 4.83 1owwA13 SER 28 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 1owwA13 SER 28 HB3 0.05 0.08 0.09 -0.04 3.93 4.11 1owwA13 HIS 29 H 0.12 0.33 -0.47 -0.55 8.41 7.85 1owwA13 HIS 29 HA -0.00 0.18 0.72 -0.75 4.63 4.78 1owwA13 HIS 29 HB2 0.02 -0.03 -0.05 -0.04 3.26 3.16 1owwA13 HIS 29 HB3 0.01 0.03 -0.08 -0.04 3.20 3.12 1owwA13 HIS 29 HD2 0.02 -0.01 -0.07 -0.04 6.97 6.86 1owwA13 HIS 29 HE1 0.06 0.09 -0.00 -0.04 7.75 7.85 1owwA13 ILE 30 H 0.01 0.18 -0.05 -0.55 8.25 7.85 1owwA13 ILE 30 HA -0.16 0.08 0.83 -0.75 4.18 4.17 1owwA13 ILE 30 HB 0.03 0.07 0.07 -0.04 1.89 2.01 1owwA13 ILE 30 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 1owwA13 ILE 30 HG13 0.05 -0.14 -0.21 -0.04 1.21 0.87 1owwA13 ILE 30 HG23 -0.20 0.04 -0.28 -0.04 0.93 0.45 1owwA13 ILE 30 HD13 0.07 0.00 -0.05 -0.04 0.88 0.87 1owwA13 SER 31 H -0.23 0.50 0.23 -0.55 8.46 8.41 1owwA13 SER 31 HA -0.13 0.15 0.79 -0.75 4.49 4.55 1owwA13 SER 31 HB2 -0.16 -0.04 0.02 -0.04 3.95 3.73 1owwA13 SER 31 HB3 -0.18 -0.01 -0.04 -0.04 3.93 3.66 1owwA13 LYS 32 H -0.26 0.11 0.17 -0.55 8.42 7.89 1owwA13 LYS 32 HA -0.19 0.09 0.29 -0.75 4.32 3.75 1owwA13 LYS 32 HB2 -0.17 -0.08 0.01 -0.04 1.87 1.59 1owwA13 LYS 32 HB3 -0.11 0.13 0.07 -0.04 1.79 1.84 1owwA13 LYS 32 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.29 1owwA13 LYS 32 HG3 -0.14 -0.08 0.01 -0.04 1.46 1.21 1owwA13 LYS 32 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 1owwA13 LYS 32 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.52 1owwA13 LYS 32 HE2 -0.12 -0.03 -0.03 -0.04 2.99 2.77 1owwA13 LYS 32 HE3 -0.11 0.01 -0.05 -0.04 2.99 2.80 1owwA13 TYR 33 H -0.02 0.64 0.29 -0.55 8.29 8.65 1owwA13 TYR 33 HA -0.15 0.14 0.81 -0.75 4.56 4.60 1owwA13 TYR 33 HB2 -0.03 0.01 -0.00 -0.04 3.06 3.00 1owwA13 TYR 33 HB3 -0.56 -0.02 -0.09 -0.04 2.98 2.27 1owwA13 TYR 33 HD2 -0.01 0.06 -0.11 -0.04 7.15 7.06 1owwA13 TYR 33 HE2 0.14 0.04 -0.05 -0.04 6.85 6.94 1owwA13 ILE 34 H -0.09 0.84 0.36 -0.55 8.25 8.81 1owwA13 ILE 34 HA -0.10 0.17 1.02 -0.75 4.18 4.51 1owwA13 ILE 34 HB -0.12 -0.04 0.15 -0.04 1.89 1.84 1owwA13 ILE 34 HG12 -0.11 0.04 0.06 -0.04 1.49 1.44 1owwA13 ILE 34 HG13 -0.11 -0.08 -0.21 -0.04 1.21 0.77 1owwA13 ILE 34 HG23 -0.17 0.02 -0.15 -0.04 0.93 0.59 1owwA13 ILE 34 HD13 -0.12 -0.01 -0.06 -0.04 0.88 0.64 1owwA13 LEU 35 H -0.07 0.52 0.24 -0.55 8.37 8.52 1owwA13 LEU 35 HA 0.02 0.24 1.05 -0.75 4.35 4.91 1owwA13 LEU 35 HB2 0.14 -0.05 0.02 -0.04 1.64 1.71 1owwA13 LEU 35 HB3 0.49 0.02 -0.13 -0.04 1.64 1.98 1owwA13 LEU 35 HG -0.32 0.01 -0.11 -0.04 1.64 1.17 1owwA13 LEU 35 HD13 0.11 -0.01 -0.20 -0.04 0.93 0.79 1owwA13 LEU 35 HD23 0.22 0.04 -0.12 -0.04 0.89 1.00 1owwA13 ARG 36 H 0.11 0.72 0.37 -0.55 8.46 9.11 1owwA13 ARG 36 HA -0.38 0.15 0.91 -0.75 4.34 4.26 1owwA13 ARG 36 HB2 -0.61 0.14 0.15 -0.04 1.90 1.54 1owwA13 ARG 36 HB3 -0.40 -0.05 -0.02 -0.04 1.80 1.29 1owwA13 ARG 36 HG2 -0.09 0.06 0.03 -0.04 1.67 1.63 1owwA13 ARG 36 HG3 0.02 -0.01 -0.13 -0.04 1.67 1.51 1owwA13 ARG 36 HD2 -0.30 -0.04 -0.11 -0.04 3.22 2.74 1owwA13 ARG 36 HD3 -0.21 -0.02 -0.10 -0.04 3.22 2.85 1owwA13 TRP 37 H -0.36 0.68 0.31 -0.55 7.97 8.05 1owwA13 TRP 37 HA 0.24 0.16 0.85 -0.75 4.62 5.12 1owwA13 TRP 37 HB2 0.18 0.05 -0.02 -0.04 3.23 3.39 1owwA13 TRP 37 HB3 0.27 -0.00 -0.16 -0.04 3.23 3.30 1owwA13 TRP 37 HD1 0.03 -0.01 -0.24 -0.04 7.22 6.96 1owwA13 TRP 37 HE1 0.05 0.07 -0.10 -0.04 10.20 10.18 1owwA13 TRP 37 HE3 0.14 -0.02 -0.58 -0.04 7.59 7.09 1owwA13 TRP 37 HZ2 0.09 0.06 -0.10 -0.04 7.44 7.46 1owwA13 TRP 37 HZ3 0.15 0.02 -0.22 -0.04 7.13 7.04 1owwA13 TRP 37 HH2 0.23 0.00 -0.17 -0.04 7.19 7.21 1owwA13 ARG 38 H 0.33 0.72 0.35 -0.55 8.46 9.31 1owwA13 ARG 38 HA 0.25 0.12 0.87 -0.75 4.34 4.83 1owwA13 ARG 38 HB2 -0.28 -0.02 -0.14 -0.04 1.90 1.42 1owwA13 ARG 38 HB3 -0.24 -0.06 -0.02 -0.04 1.80 1.44 1owwA13 ARG 38 HG2 -0.23 0.12 -0.19 -0.04 1.67 1.33 1owwA13 ARG 38 HG3 -0.14 0.11 0.05 -0.04 1.67 1.64 1owwA13 ARG 38 HD2 -0.49 -0.19 -0.18 -0.04 3.22 2.32 1owwA13 ARG 38 HD3 -1.21 0.06 -0.29 -0.04 3.22 1.74 1owwA13 PRO 39 HA -0.24 0.06 0.77 -0.51 4.44 4.53 1owwA13 PRO 39 HB2 -0.18 0.02 0.01 -0.04 2.28 2.10 1owwA13 PRO 39 HB3 -0.38 0.04 0.07 -0.04 2.02 1.71 1owwA13 PRO 39 HG2 -0.00 -0.03 0.18 -0.04 2.03 2.14 1owwA13 PRO 39 HG3 0.09 0.04 0.09 -0.04 2.03 2.21 1owwA13 PRO 39 HD2 0.12 0.18 0.31 -0.04 3.68 4.25 1owwA13 PRO 39 HD3 0.40 0.14 0.12 -0.04 3.65 4.27 1owwA13 LYS 40 H -0.16 0.30 0.37 -0.55 8.42 8.38 1owwA13 LYS 40 HA -0.12 0.06 0.41 -0.75 4.32 3.93 1owwA13 LYS 40 HB2 -0.09 -0.07 -0.04 -0.04 1.87 1.63 1owwA13 LYS 40 HB3 -0.11 0.05 0.04 -0.04 1.79 1.74 1owwA13 LYS 40 HG2 -0.08 0.03 -0.13 -0.04 1.46 1.24 1owwA13 LYS 40 HG3 -0.08 -0.00 -0.05 -0.04 1.46 1.29 1owwA13 LYS 40 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1owwA13 LYS 40 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1owwA13 LYS 40 HE2 -0.06 0.03 -0.12 -0.04 2.99 2.80 1owwA13 LYS 40 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1owwA13 ASN 41 H -0.11 0.44 0.25 -0.55 8.53 8.57 1owwA13 ASN 41 HA -0.07 0.08 0.63 -0.75 4.76 4.64 1owwA13 ASN 41 HB2 -0.08 -0.06 0.09 -0.04 2.88 2.80 1owwA13 ASN 41 HB3 -0.06 -0.04 0.04 -0.04 2.79 2.69 1owwA13 ASN 41 HD21 -0.06 -0.05 0.11 -0.04 7.03 6.99 1owwA13 ASN 41 HD22 -0.08 -0.03 0.05 -0.04 7.74 7.63 1owwA13 SER 42 H -0.09 0.23 0.24 -0.55 8.46 8.30 1owwA13 SER 42 HA -0.08 0.20 0.84 -0.75 4.49 4.69 1owwA13 SER 42 HB2 -0.07 -0.06 0.12 -0.04 3.95 3.90 1owwA13 SER 42 HB3 -0.06 0.04 0.07 -0.04 3.93 3.95 1owwA13 VAL 43 H -0.11 0.16 0.05 -0.55 8.24 7.79 1owwA13 VAL 43 HA -0.30 0.22 0.75 -0.75 4.13 4.04 1owwA13 VAL 43 HB -0.21 0.04 0.17 -0.04 2.12 2.08 1owwA13 VAL 43 HG13 -0.18 0.01 -0.12 -0.04 0.97 0.64 1owwA13 VAL 43 HG23 -0.09 -0.01 0.06 -0.04 0.95 0.87 1owwA13 GLY 44 H -0.16 0.12 -0.36 -0.55 8.43 7.48 1owwA13 GLY 44 HA2 -0.06 0.14 0.60 -0.51 4.01 4.18 1owwA13 GLY 44 HA3 -0.06 -0.07 0.37 -0.51 4.01 3.74 1owwA13 ARG 45 H 0.01 0.04 0.15 -0.55 8.46 8.10 1owwA13 ARG 45 HA 0.23 0.13 0.53 -0.75 4.34 4.47 1owwA13 ARG 45 HB2 0.10 0.05 0.13 -0.04 1.90 2.14 1owwA13 ARG 45 HB3 0.07 -0.02 0.11 -0.04 1.80 1.92 1owwA13 ARG 45 HG2 0.04 -0.08 0.11 -0.04 1.67 1.69 1owwA13 ARG 45 HG3 0.07 0.04 -0.12 -0.04 1.67 1.62 1owwA13 ARG 45 HD2 0.04 -0.01 0.03 -0.04 3.22 3.23 1owwA13 ARG 45 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1owwA13 TRP 46 H 0.30 0.26 0.25 -0.55 7.97 8.24 1owwA13 TRP 46 HA -0.07 0.08 0.70 -0.75 4.62 4.59 1owwA13 TRP 46 HB2 -0.16 0.21 0.14 -0.04 3.23 3.38 1owwA13 TRP 46 HB3 -0.06 0.07 -0.09 -0.04 3.23 3.11 1owwA13 TRP 46 HD1 -0.06 -0.13 -0.01 -0.04 7.22 6.98 1owwA13 TRP 46 HE1 -0.05 -0.01 -0.07 -0.04 10.20 10.02 1owwA13 TRP 46 HE3 -0.11 0.04 -0.40 -0.04 7.59 7.07 1owwA13 TRP 46 HZ2 -0.05 -0.02 -0.09 -0.04 7.44 7.23 1owwA13 TRP 46 HZ3 -0.07 -0.02 -0.24 -0.04 7.13 6.76 1owwA13 TRP 46 HH2 -0.06 -0.03 -0.12 -0.04 7.19 6.94 1owwA13 LYS 47 H -0.16 0.52 0.38 -0.55 8.42 8.61 1owwA13 LYS 47 HA -0.30 0.11 0.86 -0.75 4.32 4.23 1owwA13 LYS 47 HB2 -1.27 0.04 0.10 -0.04 1.87 0.70 1owwA13 LYS 47 HB3 -0.59 0.03 0.06 -0.04 1.79 1.24 1owwA13 LYS 47 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1owwA13 LYS 47 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 1owwA13 LYS 47 HD2 0.63 0.04 -0.01 -0.04 1.69 2.30 1owwA13 LYS 47 HD3 0.31 0.01 0.01 -0.04 1.68 1.97 1owwA13 LYS 47 HE2 0.14 -0.05 0.00 -0.04 2.99 3.04 1owwA13 LYS 47 HE3 0.21 -0.04 -0.01 -0.04 2.99 3.11 1owwA13 GLU 48 H -0.45 0.31 0.31 -0.55 8.60 8.22 1owwA13 GLU 48 HA -0.84 0.15 0.64 -0.75 4.29 3.49 1owwA13 GLU 48 HB2 -0.34 0.07 0.12 -0.04 2.09 1.90 1owwA13 GLU 48 HB3 -0.58 0.03 0.03 -0.04 1.99 1.42 1owwA13 GLU 48 HG2 -0.37 -0.04 -0.06 -0.04 2.34 1.84 1owwA13 GLU 48 HG3 -0.25 -0.01 -0.19 -0.04 2.34 1.84 1owwA13 ALA 49 H -0.13 0.76 0.43 -0.55 8.40 8.91 1owwA13 ALA 49 HA -0.04 0.11 0.69 -0.75 4.34 4.35 1owwA13 ALA 49 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 1owwA13 THR 50 H -0.08 0.25 0.20 -0.55 8.28 8.10 1owwA13 THR 50 HA -0.10 0.19 1.10 -0.75 4.39 4.83 1owwA13 THR 50 HB -0.05 -0.03 0.13 -0.04 4.32 4.32 1owwA13 THR 50 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.06 1owwA13 ILE 51 H -0.04 0.73 0.35 -0.55 8.25 8.74 1owwA13 ILE 51 HA -0.05 0.12 0.86 -0.75 4.18 4.36 1owwA13 ILE 51 HB 0.21 0.02 0.01 -0.04 1.89 2.09 1owwA13 ILE 51 HG12 -0.14 0.01 -0.15 -0.04 1.49 1.16 1owwA13 ILE 51 HG13 -0.57 0.00 -0.25 -0.04 1.21 0.34 1owwA13 ILE 51 HG23 0.23 0.07 -0.06 -0.04 0.93 1.13 1owwA13 ILE 51 HD13 -0.27 -0.01 -0.25 -0.04 0.88 0.31 1owwA13 PRO 52 HA 0.04 0.05 0.48 -0.51 4.44 4.51 1owwA13 PRO 52 HB2 -0.30 -0.09 0.08 -0.04 2.28 1.94 1owwA13 PRO 52 HB3 0.17 -0.00 0.16 -0.04 2.02 2.31 1owwA13 PRO 52 HG2 0.07 0.04 0.11 -0.04 2.03 2.21 1owwA13 PRO 52 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1owwA13 PRO 52 HD2 -0.02 0.10 0.28 -0.04 3.68 4.00 1owwA13 PRO 52 HD3 0.01 0.24 0.19 -0.04 3.65 4.04 1owwA13 GLY 53 H 0.09 0.06 0.14 -0.55 8.43 8.18 1owwA13 GLY 53 HA2 0.23 0.25 0.44 -0.51 4.01 4.42 1owwA13 GLY 53 HA3 0.07 0.04 0.32 -0.51 4.01 3.94 1owwA13 HIS 54 H 0.17 -0.07 -0.15 -0.55 8.41 7.81 1owwA13 HIS 54 HA 0.06 0.17 0.55 -0.75 4.63 4.65 1owwA13 HIS 54 HB2 0.02 0.01 0.05 -0.04 3.26 3.31 1owwA13 HIS 54 HB3 0.03 -0.02 0.05 -0.04 3.20 3.22 1owwA13 HIS 54 HD2 0.01 0.01 -0.13 -0.04 6.97 6.82 1owwA13 HIS 54 HE1 0.03 0.00 0.03 -0.04 7.75 7.77 1owwA13 LEU 55 H -0.36 0.03 -0.31 -0.55 8.37 7.19 1owwA13 LEU 55 HA -0.19 0.05 0.73 -0.75 4.35 4.19 1owwA13 LEU 55 HB2 -0.11 0.09 0.09 -0.04 1.64 1.66 1owwA13 LEU 55 HB3 -0.14 0.07 0.10 -0.04 1.64 1.62 1owwA13 LEU 55 HG -0.81 -0.11 0.00 -0.04 1.64 0.68 1owwA13 LEU 55 HD13 -0.04 0.00 0.06 -0.04 0.93 0.92 1owwA13 LEU 55 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.75 1owwA13 ASN 56 H -0.37 0.10 0.15 -0.55 8.53 7.87 1owwA13 ASN 56 HA -1.10 0.23 0.71 -0.75 4.76 3.84 1owwA13 ASN 56 HB2 -0.74 0.16 0.17 -0.04 2.88 2.43 1owwA13 ASN 56 HB3 -0.32 0.08 -0.12 -0.04 2.79 2.39 1owwA13 ASN 56 HD21 -0.15 0.16 0.00 -0.04 7.03 7.00 1owwA13 ASN 56 HD22 -0.15 -0.06 0.02 -0.04 7.74 7.51 1owwA13 SER 57 H -0.64 0.19 0.00 -0.55 8.46 7.47 1owwA13 SER 57 HA -0.96 0.16 0.78 -0.75 4.49 3.71 1owwA13 SER 57 HB2 -0.22 0.12 0.09 -0.04 3.95 3.90 1owwA13 SER 57 HB3 -0.38 0.01 -0.02 -0.04 3.93 3.51 1owwA13 TYR 58 H 0.03 0.76 0.28 -0.55 8.29 8.81 1owwA13 TYR 58 HA 0.02 0.08 0.56 -0.75 4.56 4.46 1owwA13 TYR 58 HB2 0.43 0.09 -0.25 -0.04 3.06 3.28 1owwA13 TYR 58 HB3 0.32 -0.02 -0.16 -0.04 2.98 3.08 1owwA13 TYR 58 HD2 0.08 -0.01 -0.06 -0.04 7.15 7.12 1owwA13 TYR 58 HE2 0.14 -0.02 -0.03 -0.04 6.85 6.89 1owwA13 THR 59 H -0.58 0.19 0.10 -0.55 8.28 7.44 1owwA13 THR 59 HA -0.29 0.15 0.83 -0.75 4.39 4.33 1owwA13 THR 59 HB -0.31 0.00 0.13 -0.04 4.32 4.10 1owwA13 THR 59 HG23 -0.19 -0.01 -0.21 -0.04 1.22 0.77 1owwA13 ILE 60 H -0.36 0.58 0.02 -0.55 8.25 7.94 1owwA13 ILE 60 HA -0.58 0.15 0.78 -0.75 4.18 3.78 1owwA13 ILE 60 HB -0.51 0.04 0.15 -0.04 1.89 1.53 1owwA13 ILE 60 HG12 -0.34 0.01 -0.17 -0.04 1.49 0.95 1owwA13 ILE 60 HG13 -0.21 -0.03 -0.15 -0.04 1.21 0.77 1owwA13 ILE 60 HG23 -1.53 0.01 -0.22 -0.04 0.93 -0.85 1owwA13 ILE 60 HD13 -0.32 -0.00 -0.15 -0.04 0.88 0.37 1owwA13 LYS 61 H -0.26 0.27 -0.04 -0.55 8.42 7.83 1owwA13 LYS 61 HA -0.17 0.25 0.87 -0.75 4.32 4.51 1owwA13 LYS 61 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.72 1owwA13 LYS 61 HB3 -0.14 -0.06 -0.09 -0.04 1.79 1.46 1owwA13 LYS 61 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.23 1owwA13 LYS 61 HG3 -0.05 -0.02 -0.06 -0.04 1.46 1.28 1owwA13 LYS 61 HD2 -0.16 -0.05 -0.06 -0.04 1.69 1.38 1owwA13 LYS 61 HD3 -0.16 0.05 0.06 -0.04 1.68 1.59 1owwA13 LYS 61 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1owwA13 LYS 61 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1owwA13 GLY 62 H -0.05 0.17 0.15 -0.55 8.43 8.15 1owwA13 GLY 62 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1owwA13 GLY 62 HA3 0.06 0.08 0.63 -0.51 4.01 4.28 1owwA13 LEU 63 H -0.01 0.18 0.27 -0.55 8.37 8.26 1owwA13 LEU 63 HA 0.14 0.09 0.78 -0.75 4.35 4.61 1owwA13 LEU 63 HB2 -0.02 0.06 -0.13 -0.04 1.64 1.51 1owwA13 LEU 63 HB3 0.15 0.01 -0.01 -0.04 1.64 1.75 1owwA13 LEU 63 HG -0.21 -0.03 -0.48 -0.04 1.64 0.88 1owwA13 LEU 63 HD13 -0.10 -0.03 -0.33 -0.04 0.93 0.43 1owwA13 LEU 63 HD23 -0.63 -0.00 -0.22 -0.04 0.89 -0.00 1owwA13 LYS 64 H 0.36 0.08 0.13 -0.55 8.42 8.42 1owwA13 LYS 64 HA 0.09 0.09 0.66 -0.75 4.32 4.41 1owwA13 LYS 64 HB2 0.13 -0.04 0.02 -0.04 1.87 1.94 1owwA13 LYS 64 HB3 0.07 0.08 0.06 -0.04 1.79 1.96 1owwA13 LYS 64 HG2 0.10 0.00 -0.04 -0.04 1.46 1.47 1owwA13 LYS 64 HG3 0.19 -0.03 -0.05 -0.04 1.46 1.52 1owwA13 LYS 64 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.70 1owwA13 LYS 64 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 1owwA13 LYS 64 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.93 1owwA13 LYS 64 HE3 0.03 0.07 -0.02 -0.04 2.99 3.04 1owwA13 PRO 65 HA 0.06 0.27 0.59 -0.51 4.44 4.86 1owwA13 PRO 65 HB2 0.03 -0.10 0.00 -0.04 2.28 2.17 1owwA13 PRO 65 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 1owwA13 PRO 65 HG2 0.03 0.01 0.01 -0.04 2.03 2.03 1owwA13 PRO 65 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 1owwA13 PRO 65 HD2 0.05 0.05 0.22 -0.04 3.68 3.95 1owwA13 PRO 65 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 1owwA13 GLY 66 H 0.05 0.30 -0.51 -0.55 8.43 7.73 1owwA13 GLY 66 HA2 0.03 -0.06 0.23 -0.51 4.01 3.71 1owwA13 GLY 66 HA3 0.02 -0.05 0.10 -0.51 4.01 3.57 1owwA13 VAL 67 H 0.03 0.25 -0.23 -0.55 8.24 7.74 1owwA13 VAL 67 HA -0.08 0.10 0.92 -0.75 4.13 4.32 1owwA13 VAL 67 HB -0.08 0.11 -0.24 -0.04 2.12 1.86 1owwA13 VAL 67 HG13 -0.30 0.01 -0.23 -0.04 0.97 0.41 1owwA13 VAL 67 HG23 -0.23 0.02 -0.03 -0.04 0.95 0.67 1owwA13 VAL 68 H -0.13 0.18 0.19 -0.55 8.24 7.93 1owwA13 VAL 68 HA -0.06 0.12 1.01 -0.75 4.13 4.44 1owwA13 VAL 68 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 1owwA13 VAL 68 HG13 -0.08 0.01 0.16 -0.04 0.97 1.02 1owwA13 VAL 68 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 1owwA13 TYR 69 H -0.17 0.47 0.33 -0.55 8.29 8.36 1owwA13 TYR 69 HA -0.14 -0.08 1.07 -0.75 4.56 4.65 1owwA13 TYR 69 HB2 -1.37 -0.04 -0.06 -0.04 3.06 1.55 1owwA13 TYR 69 HB3 -0.31 0.14 -0.11 -0.04 2.98 2.66 1owwA13 TYR 69 HD2 0.09 -0.00 -0.36 -0.04 7.15 6.83 1owwA13 TYR 69 HE2 0.19 0.08 -0.08 -0.04 6.85 7.00 1owwA13 GLU 70 H -0.01 0.52 0.40 -0.55 8.60 8.96 1owwA13 GLU 70 HA -0.07 0.10 1.04 -0.75 4.29 4.61 1owwA13 GLU 70 HB2 -0.07 0.09 0.14 -0.04 2.09 2.21 1owwA13 GLU 70 HB3 -0.07 -0.03 0.14 -0.04 1.99 1.98 1owwA13 GLU 70 HG2 -0.09 0.07 0.05 -0.04 2.34 2.33 1owwA13 GLU 70 HG3 -0.07 -0.06 -0.07 -0.04 2.34 2.10 1owwA13 GLY 71 H -0.14 0.49 0.22 -0.55 8.43 8.46 1owwA13 GLY 71 HA2 0.19 0.21 0.96 -0.51 4.01 4.86 1owwA13 GLY 71 HA3 0.11 -0.02 0.20 -0.51 4.01 3.79 1owwA13 GLN 72 H -0.00 0.74 0.34 -0.55 8.47 9.00 1owwA13 GLN 72 HA -0.44 0.12 0.81 -0.75 4.36 4.09 1owwA13 GLN 72 HB2 0.04 -0.06 0.01 -0.04 2.15 2.09 1owwA13 GLN 72 HB3 -0.03 0.04 -0.01 -0.04 2.02 1.97 1owwA13 GLN 72 HG2 -0.09 0.02 0.13 -0.04 2.40 2.43 1owwA13 GLN 72 HG3 0.03 -0.04 -0.34 -0.04 2.39 2.00 1owwA13 GLN 72 HE21 0.31 -0.01 -0.12 -0.04 6.97 7.10 1owwA13 GLN 72 HE22 0.24 -0.01 -0.10 -0.04 7.69 7.78 1owwA13 LEU 73 H 0.02 0.48 0.14 -0.55 8.37 8.45 1owwA13 LEU 73 HA -0.06 0.26 1.06 -0.75 4.35 4.86 1owwA13 LEU 73 HB2 0.12 -0.01 -0.07 -0.04 1.64 1.64 1owwA13 LEU 73 HB3 0.15 -0.07 0.10 -0.04 1.64 1.78 1owwA13 LEU 73 HG -0.22 -0.03 -0.25 -0.04 1.64 1.10 1owwA13 LEU 73 HD13 -1.03 0.05 -0.15 -0.04 0.93 -0.24 1owwA13 LEU 73 HD23 -0.36 -0.00 -0.13 -0.04 0.89 0.37 1owwA13 ILE 74 H -0.08 0.57 0.24 -0.55 8.25 8.43 1owwA13 ILE 74 HA -0.03 0.13 0.99 -0.75 4.18 4.52 1owwA13 ILE 74 HB -0.09 -0.05 0.11 -0.04 1.89 1.82 1owwA13 ILE 74 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.29 1owwA13 ILE 74 HG13 -0.06 0.01 -0.13 -0.04 1.21 0.98 1owwA13 ILE 74 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.70 1owwA13 ILE 74 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 1owwA13 SER 75 H -0.02 0.61 0.23 -0.55 8.46 8.73 1owwA13 SER 75 HA -0.14 0.21 0.93 -0.75 4.49 4.74 1owwA13 SER 75 HB2 0.02 -0.12 0.11 -0.04 3.95 3.91 1owwA13 SER 75 HB3 -0.03 0.10 -0.02 -0.04 3.93 3.93 1owwA13 ILE 76 H -0.22 0.34 0.06 -0.55 8.25 7.87 1owwA13 ILE 76 HA -0.10 0.04 0.50 -0.75 4.18 3.87 1owwA13 ILE 76 HB -0.17 -0.08 0.06 -0.04 1.89 1.66 1owwA13 ILE 76 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.28 1owwA13 ILE 76 HG13 -0.09 0.06 -0.04 -0.04 1.21 1.11 1owwA13 ILE 76 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 1owwA13 ILE 76 HD13 -0.10 -0.01 -0.28 -0.04 0.88 0.44 1owwA13 GLN 77 H -0.09 0.56 0.31 -0.55 8.47 8.70 1owwA13 GLN 77 HA -0.25 0.13 0.92 -0.75 4.36 4.41 1owwA13 GLN 77 HB2 -0.04 -0.07 -0.08 -0.04 2.15 1.92 1owwA13 GLN 77 HB3 -0.45 0.11 0.01 -0.04 2.02 1.66 1owwA13 GLN 77 HG2 -0.03 0.04 -0.17 -0.04 2.40 2.20 1owwA13 GLN 77 HG3 -0.01 -0.05 -0.17 -0.04 2.39 2.12 1owwA13 GLN 77 HE21 0.05 -0.00 -0.16 -0.04 6.97 6.81 1owwA13 GLN 77 HE22 0.05 0.01 -0.12 -0.04 7.69 7.59 1owwA13 GLN 78 H -0.41 0.48 0.15 -0.55 8.47 8.14 1owwA13 GLN 78 HA -0.34 -0.05 0.32 -0.75 4.36 3.53 1owwA13 GLN 78 HB2 -0.25 -0.00 -0.02 -0.04 2.15 1.83 1owwA13 GLN 78 HB3 -0.22 0.05 0.10 -0.04 2.02 1.91 1owwA13 GLN 78 HG2 -0.23 0.02 -0.04 -0.04 2.40 2.11 1owwA13 GLN 78 HG3 -0.54 0.02 -0.20 -0.04 2.39 1.62 1owwA13 GLN 78 HE21 -0.22 0.05 -0.04 -0.04 6.97 6.72 1owwA13 GLN 78 HE22 -0.27 -0.02 -0.02 -0.04 7.69 7.34 1owwA13 TYR 79 H -0.33 0.11 0.21 -0.55 8.29 7.74 1owwA13 TYR 79 HA -0.05 0.01 0.35 -0.75 4.56 4.12 1owwA13 TYR 79 HB2 -0.01 0.11 0.07 -0.04 3.06 3.20 1owwA13 TYR 79 HB3 -0.02 -0.01 0.19 -0.04 2.98 3.10 1owwA13 TYR 79 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 1owwA13 TYR 79 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.79 1owwA13 GLY 80 H -0.05 0.33 -0.19 -0.55 8.43 7.98 1owwA13 GLY 80 HA2 -0.10 0.04 0.31 -0.51 4.01 3.74 1owwA13 GLY 80 HA3 -0.03 -0.03 0.37 -0.51 4.01 3.81 1owwA13 HIS 81 H 0.09 0.09 0.05 -0.55 8.41 8.09 1owwA13 HIS 81 HA -0.00 0.12 0.37 -0.75 4.63 4.37 1owwA13 HIS 81 HB2 0.04 -0.00 0.01 -0.04 3.26 3.27 1owwA13 HIS 81 HB3 0.01 0.00 0.16 -0.04 3.20 3.34 1owwA13 HIS 81 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1owwA13 HIS 81 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 1owwA13 GLN 82 H 0.13 0.30 0.21 -0.55 8.47 8.56 1owwA13 GLN 82 HA -0.01 0.06 0.53 -0.75 4.36 4.19 1owwA13 GLN 82 HB2 -0.04 0.06 -0.08 -0.04 2.15 2.05 1owwA13 GLN 82 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 1owwA13 GLN 82 HG2 0.01 -0.05 -0.05 -0.04 2.40 2.27 1owwA13 GLN 82 HG3 0.00 0.01 -0.17 -0.04 2.39 2.19 1owwA13 GLN 82 HE21 -0.05 0.03 -0.09 -0.04 6.97 6.81 1owwA13 GLN 82 HE22 -0.06 -0.00 -0.08 -0.04 7.69 7.51 1owwA13 GLU 83 H -0.01 0.70 0.27 -0.55 8.60 9.01 1owwA13 GLU 83 HA 0.02 0.10 0.75 -0.75 4.29 4.40 1owwA13 GLU 83 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 1owwA13 GLU 83 HB3 0.02 0.10 0.15 -0.04 1.99 2.21 1owwA13 GLU 83 HG2 0.03 0.03 -0.27 -0.04 2.34 2.09 1owwA13 GLU 83 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 1owwA13 VAL 84 H 0.02 0.22 0.16 -0.55 8.24 8.09 1owwA13 VAL 84 HA 0.00 0.15 0.97 -0.75 4.13 4.50 1owwA13 VAL 84 HB 0.01 0.01 -0.14 -0.04 2.12 1.96 1owwA13 VAL 84 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 1owwA13 VAL 84 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 1owwA13 THR 85 H 0.02 0.48 0.23 -0.55 8.28 8.46 1owwA13 THR 85 HA 0.07 0.11 0.85 -0.75 4.39 4.66 1owwA13 THR 85 HB 0.11 0.08 0.21 -0.04 4.32 4.68 1owwA13 THR 85 HG23 0.19 0.02 -0.01 -0.04 1.22 1.38 1owwA13 ARG 86 H 0.09 0.24 0.21 -0.55 8.46 8.44 1owwA13 ARG 86 HA -0.18 0.19 1.05 -0.75 4.34 4.65 1owwA13 ARG 86 HB2 -0.01 -0.03 -0.09 -0.04 1.90 1.73 1owwA13 ARG 86 HB3 0.02 -0.03 0.06 -0.04 1.80 1.82 1owwA13 ARG 86 HG2 -0.03 0.02 -0.05 -0.04 1.67 1.58 1owwA13 ARG 86 HG3 -0.09 0.12 0.16 -0.04 1.67 1.82 1owwA13 ARG 86 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1owwA13 ARG 86 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1owwA13 PHE 87 H -0.40 0.69 0.40 -0.55 8.34 8.48 1owwA13 PHE 87 HA 0.07 0.08 0.57 -0.75 4.62 4.58 1owwA13 PHE 87 HB2 0.11 0.04 0.16 -0.04 3.15 3.42 1owwA13 PHE 87 HB3 0.07 0.08 -0.01 -0.04 3.06 3.16 1owwA13 PHE 87 HD2 0.18 0.01 -0.42 -0.04 7.28 7.01 1owwA13 PHE 87 HE2 0.16 -0.01 -0.25 -0.04 7.38 7.24 1owwA13 PHE 87 HZ 0.07 0.03 -0.31 -0.04 7.32 7.07 1owwA13 ASP 88 H 0.34 0.30 0.27 -0.55 8.40 8.76 1owwA13 ASP 88 HA 0.14 0.00 0.60 -0.75 4.63 4.63 1owwA13 ASP 88 HB2 0.01 0.20 0.25 -0.04 2.71 3.12 1owwA13 ASP 88 HB3 0.03 0.00 0.17 -0.04 2.70 2.86 1owwA13 PHE 89 H -0.16 0.71 0.35 -0.55 8.34 8.69 1owwA13 PHE 89 HA 0.07 0.09 0.53 -0.75 4.62 4.55 1owwA13 PHE 89 HB2 -0.13 0.05 0.12 -0.04 3.15 3.16 1owwA13 PHE 89 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 1owwA13 PHE 89 HD2 0.24 0.02 -0.39 -0.04 7.28 7.11 1owwA13 PHE 89 HE2 0.13 0.01 -0.23 -0.04 7.38 7.25 1owwA13 PHE 89 HZ -0.23 0.01 -0.20 -0.04 7.32 6.87 1owwA13 THR 90 H 0.26 0.23 0.20 -0.55 8.28 8.42 1owwA13 THR 90 HA 0.14 0.17 1.00 -0.75 4.39 4.94 1owwA13 THR 90 HB 0.11 0.07 -0.15 -0.04 4.32 4.30 1owwA13 THR 90 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1owwA13 THR 91 H 0.22 0.65 0.27 -0.55 8.28 8.87 1owwA13 THR 91 HA 0.29 0.11 0.80 -0.75 4.39 4.83 1owwA13 THR 91 HB 0.14 0.10 0.16 -0.04 4.32 4.68 1owwA13 THR 91 HG23 0.28 0.00 -0.12 -0.04 1.22 1.34 1owwA13 THR 92 H 0.10 0.16 0.05 -0.55 8.28 8.04 1owwA13 THR 92 HA 0.06 0.14 0.66 -0.75 4.39 4.49 1owwA13 THR 92 HB 0.04 -0.11 0.13 -0.04 4.32 4.34 1owwA13 THR 92 HG23 0.07 0.03 -0.08 -0.04 1.22 1.19 1owwA13 SER 93 H 0.03 0.13 0.07 -0.55 8.46 8.14 1owwA13 SER 93 HA 0.02 0.22 0.72 -0.75 4.49 4.70 1owwA13 SER 93 HB2 0.02 0.03 -0.05 -0.04 3.95 3.91 1owwA13 SER 93 HB3 0.02 0.03 0.08 -0.04 3.93 4.02