============================================================================= 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 16.069 -0.777 11.664 -99.200 -91.000 HIS 18 0.900 13.679 9.314 15.767 -99.200 -91.000 TRP 22 1.040 16.341 3.364 4.479 -99.200 -91.000 TRP6 22 1.020 16.881 5.493 5.351 -99.200 -91.000 HIS 29 0.900 10.701 -3.038 -5.350 -99.200 -91.000 TYR 33 0.840 16.206 3.898 0.207 -99.200 -91.000 TRP 37 1.040 10.825 15.413 9.777 -99.200 -91.000 TRP6 37 1.020 12.448 15.115 8.081 -99.200 -91.000 TRP 46 1.040 4.251 16.945 4.556 -99.200 -91.000 TRP6 46 1.020 4.108 14.607 4.889 -99.200 -91.000 HIS 54 0.900 25.047 7.878 -2.695 -99.200 -91.000 TYR 58 0.840 17.559 12.499 7.046 -99.200 -91.000 TYR 69 0.840 8.603 14.874 15.786 -99.200 -91.000 TYR 79 0.840 14.015 8.733 -15.241 -99.200 -91.000 HIS 81 0.900 5.231 1.081 -10.813 -99.200 -91.000 PHE 87 1.000 8.743 5.872 9.697 -99.200 -91.000 PHE 89 1.000 9.973 10.073 14.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owwA20 SER 1 H 0.00 0.00 -0.02 -0.55 8.46 7.90 1owwA20 SER 1 HA 0.19 -0.06 0.19 -0.75 4.49 4.06 1owwA20 SER 1 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.88 1owwA20 SER 1 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 1owwA20 GLY 2 H 0.17 0.32 0.14 -0.55 8.43 8.52 1owwA20 GLY 2 HA2 0.06 0.01 0.29 -0.51 4.01 3.87 1owwA20 GLY 2 HA3 0.06 0.11 0.47 -0.51 4.01 4.14 1owwA20 PRO 3 HA 0.07 -0.02 0.14 -0.51 4.44 4.12 1owwA20 PRO 3 HB2 0.08 0.02 0.09 -0.04 2.28 2.43 1owwA20 PRO 3 HB3 0.09 0.01 0.21 -0.04 2.02 2.29 1owwA20 PRO 3 HG2 0.06 0.02 0.16 -0.04 2.03 2.23 1owwA20 PRO 3 HG3 0.06 0.13 0.23 -0.04 2.03 2.41 1owwA20 PRO 3 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 1owwA20 PRO 3 HD3 0.05 0.13 0.22 -0.04 3.65 4.00 1owwA20 VAL 4 H 0.07 0.05 0.12 -0.55 8.24 7.93 1owwA20 VAL 4 HA 0.11 0.09 0.48 -0.75 4.13 4.06 1owwA20 VAL 4 HB 0.05 -0.04 -0.03 -0.04 2.12 2.06 1owwA20 VAL 4 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.01 1owwA20 VAL 4 HG23 0.08 0.00 -0.02 -0.04 0.95 0.97 1owwA20 GLU 5 H 0.15 0.18 0.02 -0.55 8.60 8.40 1owwA20 GLU 5 HA 0.13 0.17 0.82 -0.75 4.29 4.66 1owwA20 GLU 5 HB2 0.18 -0.08 0.16 -0.04 2.09 2.31 1owwA20 GLU 5 HB3 0.17 0.03 -0.00 -0.04 1.99 2.15 1owwA20 GLU 5 HG2 0.09 0.06 -0.09 -0.04 2.34 2.37 1owwA20 GLU 5 HG3 0.10 0.02 -0.09 -0.04 2.34 2.33 1owwA20 VAL 6 H 0.07 0.31 0.16 -0.55 8.24 8.23 1owwA20 VAL 6 HA -0.23 0.17 1.03 -0.75 4.13 4.35 1owwA20 VAL 6 HB -0.07 -0.02 -0.17 -0.04 2.12 1.82 1owwA20 VAL 6 HG13 -0.13 0.02 -0.11 -0.04 0.97 0.70 1owwA20 VAL 6 HG23 -0.45 0.02 -0.15 -0.04 0.95 0.33 1owwA20 PHE 7 H -0.80 0.63 0.40 -0.55 8.34 8.01 1owwA20 PHE 7 HA -0.10 0.13 0.75 -0.75 4.62 4.65 1owwA20 PHE 7 HB2 -0.04 0.00 -0.06 -0.04 3.15 3.00 1owwA20 PHE 7 HB3 -0.03 0.06 -0.24 -0.04 3.06 2.81 1owwA20 PHE 7 HD2 -0.04 -0.09 -0.42 -0.04 7.28 6.69 1owwA20 PHE 7 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.15 1owwA20 PHE 7 HZ -0.08 0.03 -0.23 -0.04 7.32 6.99 1owwA20 ILE 8 H 0.12 0.35 0.17 -0.55 8.25 8.34 1owwA20 ILE 8 HA -0.07 0.01 0.68 -0.75 4.18 4.05 1owwA20 ILE 8 HB -0.07 0.02 0.03 -0.04 1.89 1.83 1owwA20 ILE 8 HG12 0.09 0.01 0.19 -0.04 1.49 1.73 1owwA20 ILE 8 HG13 0.17 0.09 0.06 -0.04 1.21 1.48 1owwA20 ILE 8 HG23 -0.52 0.04 0.00 -0.04 0.93 0.41 1owwA20 ILE 8 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1owwA20 THR 9 H 0.10 0.05 0.14 -0.55 8.28 8.02 1owwA20 THR 9 HA 0.04 0.23 0.78 -0.75 4.39 4.69 1owwA20 THR 9 HB 0.11 0.00 -0.01 -0.04 4.32 4.38 1owwA20 THR 9 HG23 -0.03 0.01 0.00 -0.04 1.22 1.16 1owwA20 GLU 10 H -0.03 -0.01 0.14 -0.55 8.60 8.16 1owwA20 GLU 10 HA -0.03 0.17 0.46 -0.75 4.29 4.13 1owwA20 GLU 10 HB2 -0.06 0.02 0.12 -0.04 2.09 2.13 1owwA20 GLU 10 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 1owwA20 GLU 10 HG2 -0.09 -0.22 0.05 -0.04 2.34 2.04 1owwA20 GLU 10 HG3 -0.14 0.21 -0.14 -0.04 2.34 2.22 1owwA20 THR 11 H -0.05 0.04 -0.37 -0.55 8.28 7.35 1owwA20 THR 11 HA -0.07 0.17 0.77 -0.75 4.39 4.52 1owwA20 THR 11 HB -0.06 -0.02 0.09 -0.04 4.32 4.29 1owwA20 THR 11 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 1owwA20 PRO 12 HA 0.01 0.14 0.65 -0.51 4.44 4.73 1owwA20 PRO 12 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1owwA20 PRO 12 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 1owwA20 PRO 12 HG2 -0.01 -0.06 0.11 -0.04 2.03 2.04 1owwA20 PRO 12 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 1owwA20 PRO 12 HD2 -0.03 0.13 0.15 -0.04 3.68 3.89 1owwA20 PRO 12 HD3 -0.03 0.17 -0.26 -0.04 3.65 3.50 1owwA20 SER 13 H 0.01 0.23 0.02 -0.55 8.46 8.16 1owwA20 SER 13 HA 0.04 0.20 0.68 -0.75 4.49 4.65 1owwA20 SER 13 HB2 0.02 -0.17 0.01 -0.04 3.95 3.77 1owwA20 SER 13 HB3 0.02 0.12 -0.08 -0.04 3.93 3.95 1owwA20 GLN 14 H 0.04 0.42 0.04 -0.55 8.47 8.43 1owwA20 GLN 14 HA 0.01 0.10 0.76 -0.75 4.36 4.48 1owwA20 GLN 14 HB2 0.01 0.13 0.11 -0.04 2.15 2.36 1owwA20 GLN 14 HB3 -0.01 -0.17 0.09 -0.04 2.02 1.90 1owwA20 GLN 14 HG2 -0.02 0.03 0.06 -0.04 2.40 2.44 1owwA20 GLN 14 HG3 -0.01 -0.10 -0.38 -0.04 2.39 1.85 1owwA20 GLN 14 HE21 -0.08 0.01 -0.02 -0.04 6.97 6.83 1owwA20 GLN 14 HE22 -0.05 -0.08 -0.00 -0.04 7.69 7.52 1owwA20 PRO 15 HA 0.06 0.14 -0.05 -0.51 4.44 4.08 1owwA20 PRO 15 HB2 0.04 0.07 -0.17 -0.04 2.28 2.18 1owwA20 PRO 15 HB3 0.04 -0.09 -0.14 -0.04 2.02 1.79 1owwA20 PRO 15 HG2 0.02 0.03 -0.03 -0.04 2.03 2.02 1owwA20 PRO 15 HG3 0.02 0.04 0.00 -0.04 2.03 2.05 1owwA20 PRO 15 HD2 0.01 0.07 0.20 -0.04 3.68 3.93 1owwA20 PRO 15 HD3 0.02 0.14 0.05 -0.04 3.65 3.82 1owwA20 ASN 16 H 0.02 -0.03 -0.16 -0.55 8.53 7.82 1owwA20 ASN 16 HA 0.04 0.23 0.66 -0.75 4.76 4.93 1owwA20 ASN 16 HB2 0.03 0.13 -0.07 -0.04 2.88 2.93 1owwA20 ASN 16 HB3 0.01 -0.01 0.04 -0.04 2.79 2.78 1owwA20 ASN 16 HD21 -0.01 0.10 -0.19 -0.04 7.03 6.88 1owwA20 ASN 16 HD22 -0.00 0.02 0.00 -0.04 7.74 7.71 1owwA20 SER 17 H -0.01 -0.03 -0.04 -0.55 8.46 7.83 1owwA20 SER 17 HA -0.08 0.26 0.86 -0.75 4.49 4.78 1owwA20 SER 17 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.86 1owwA20 SER 17 HB3 -0.11 0.07 0.05 -0.04 3.93 3.90 1owwA20 HIS 18 H -0.14 0.58 -0.02 -0.55 8.41 8.29 1owwA20 HIS 18 HA -0.15 0.19 0.49 -0.75 4.63 4.41 1owwA20 HIS 18 HB2 -0.14 0.10 -0.27 -0.04 3.26 2.90 1owwA20 HIS 18 HB3 -0.35 -0.10 -0.03 -0.04 3.20 2.67 1owwA20 HIS 18 HD2 -1.00 -0.08 -0.17 -0.04 6.97 5.67 1owwA20 HIS 18 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 1owwA20 PRO 19 HA -0.28 -0.01 0.72 -0.51 4.44 4.37 1owwA20 PRO 19 HB2 -0.18 0.09 0.07 -0.04 2.28 2.22 1owwA20 PRO 19 HB3 -0.19 -0.04 0.17 -0.04 2.02 1.91 1owwA20 PRO 19 HG2 -0.17 0.05 0.03 -0.04 2.03 1.89 1owwA20 PRO 19 HG3 -0.13 0.03 0.04 -0.04 2.03 1.92 1owwA20 PRO 19 HD2 -0.22 0.12 0.04 -0.04 3.68 3.58 1owwA20 PRO 19 HD3 -0.15 0.04 -0.16 -0.04 3.65 3.34 1owwA20 ILE 20 H -0.17 0.10 0.12 -0.55 8.25 7.75 1owwA20 ILE 20 HA -0.32 0.15 0.88 -0.75 4.18 4.13 1owwA20 ILE 20 HB -0.27 0.16 0.11 -0.04 1.89 1.85 1owwA20 ILE 20 HG12 0.23 -0.12 -0.12 -0.04 1.49 1.44 1owwA20 ILE 20 HG13 0.32 0.02 -0.35 -0.04 1.21 1.15 1owwA20 ILE 20 HG23 -0.40 0.01 -0.25 -0.04 0.93 0.25 1owwA20 ILE 20 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.61 1owwA20 GLN 21 H -0.43 0.57 0.38 -0.55 8.47 8.43 1owwA20 GLN 21 HA -0.50 0.13 0.73 -0.75 4.36 3.96 1owwA20 GLN 21 HB2 -0.25 0.01 -0.02 -0.04 2.15 1.85 1owwA20 GLN 21 HB3 -0.32 -0.09 0.03 -0.04 2.02 1.60 1owwA20 GLN 21 HG2 -0.24 0.12 -0.03 -0.04 2.40 2.21 1owwA20 GLN 21 HG3 -0.42 0.07 0.12 -0.04 2.39 2.11 1owwA20 GLN 21 HE21 0.28 0.02 -0.10 -0.04 6.97 7.13 1owwA20 GLN 21 HE22 0.05 -0.03 -0.05 -0.04 7.69 7.62 1owwA20 TRP 22 H -0.76 0.74 0.39 -0.55 7.97 7.80 1owwA20 TRP 22 HA -0.52 0.10 0.99 -0.75 4.62 4.44 1owwA20 TRP 22 HB2 -0.18 0.09 0.03 -0.04 3.23 3.12 1owwA20 TRP 22 HB3 -0.29 -0.12 -0.08 -0.04 3.23 2.69 1owwA20 TRP 22 HD1 -0.46 0.21 -0.14 -0.04 7.22 6.79 1owwA20 TRP 22 HE1 -2.29 0.07 -0.09 -0.04 10.20 7.85 1owwA20 TRP 22 HE3 -0.29 -0.08 -0.40 -0.04 7.59 6.77 1owwA20 TRP 22 HZ2 -0.26 0.11 -0.21 -0.04 7.44 7.04 1owwA20 TRP 22 HZ3 -0.08 -0.11 -0.33 -0.04 7.13 6.57 1owwA20 TRP 22 HH2 -0.06 0.02 -0.46 -0.04 7.19 6.64 1owwA20 ASN 23 H 0.24 0.55 0.32 -0.55 8.53 9.10 1owwA20 ASN 23 HA 0.07 0.13 0.75 -0.75 4.76 4.95 1owwA20 ASN 23 HB2 0.18 -0.06 0.14 -0.04 2.88 3.10 1owwA20 ASN 23 HB3 0.12 0.01 0.20 -0.04 2.79 3.07 1owwA20 ASN 23 HD21 0.14 -0.02 0.02 -0.04 7.03 7.13 1owwA20 ASN 23 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1owwA20 ALA 24 H 0.11 0.34 0.22 -0.55 8.40 8.52 1owwA20 ALA 24 HA 0.20 0.02 0.39 -0.75 4.34 4.19 1owwA20 ALA 24 HB3 0.26 0.04 -0.07 -0.04 1.41 1.60 1owwA20 PRO 25 HA 0.10 0.04 0.56 -0.51 4.44 4.63 1owwA20 PRO 25 HB2 0.15 0.06 -0.02 -0.04 2.28 2.43 1owwA20 PRO 25 HB3 0.16 0.00 0.07 -0.04 2.02 2.21 1owwA20 PRO 25 HG2 0.16 0.08 0.02 -0.04 2.03 2.26 1owwA20 PRO 25 HG3 0.24 0.01 0.01 -0.04 2.03 2.25 1owwA20 PRO 25 HD2 0.16 0.13 0.19 -0.04 3.68 4.12 1owwA20 PRO 25 HD3 0.14 0.10 0.13 -0.04 3.65 3.98 1owwA20 GLN 26 H 0.07 0.04 0.18 -0.55 8.47 8.21 1owwA20 GLN 26 HA 0.06 0.14 0.53 -0.75 4.36 4.34 1owwA20 GLN 26 HB2 0.04 -0.01 0.10 -0.04 2.15 2.25 1owwA20 GLN 26 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 1owwA20 GLN 26 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 1owwA20 GLN 26 HG3 0.03 -0.02 -0.13 -0.04 2.39 2.24 1owwA20 GLN 26 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1owwA20 GLN 26 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 1owwA20 PRO 27 HA 0.04 0.06 0.49 -0.51 4.44 4.52 1owwA20 PRO 27 HB2 0.05 0.06 -0.13 -0.04 2.28 2.22 1owwA20 PRO 27 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1owwA20 PRO 27 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 1owwA20 PRO 27 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1owwA20 PRO 27 HD2 0.07 0.06 0.10 -0.04 3.68 3.87 1owwA20 PRO 27 HD3 0.05 0.05 0.17 -0.04 3.65 3.87 1owwA20 SER 28 H 0.05 0.07 0.13 -0.55 8.46 8.16 1owwA20 SER 28 HA 0.07 0.12 0.52 -0.75 4.49 4.45 1owwA20 SER 28 HB2 0.05 0.01 -0.00 -0.04 3.95 3.96 1owwA20 SER 28 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1owwA20 HIS 29 H 0.11 0.11 0.15 -0.55 8.41 8.24 1owwA20 HIS 29 HA 0.03 0.07 0.64 -0.75 4.63 4.61 1owwA20 HIS 29 HB2 0.04 0.05 -0.34 -0.04 3.26 2.97 1owwA20 HIS 29 HB3 0.04 0.06 -0.06 -0.04 3.20 3.20 1owwA20 HIS 29 HD2 0.05 0.01 -0.06 -0.04 6.97 6.92 1owwA20 HIS 29 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.64 1owwA20 ILE 30 H 0.04 0.22 0.22 -0.55 8.25 8.17 1owwA20 ILE 30 HA -0.18 0.12 0.74 -0.75 4.18 4.11 1owwA20 ILE 30 HB -0.06 0.03 0.06 -0.04 1.89 1.88 1owwA20 ILE 30 HG12 -0.35 0.07 -0.24 -0.04 1.49 0.93 1owwA20 ILE 30 HG13 -0.87 -0.10 -0.40 -0.04 1.21 -0.20 1owwA20 ILE 30 HG23 -0.28 0.04 -0.25 -0.04 0.93 0.39 1owwA20 ILE 30 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.63 1owwA20 SER 31 H -0.20 0.53 0.36 -0.55 8.46 8.61 1owwA20 SER 31 HA -0.10 0.16 0.87 -0.75 4.49 4.67 1owwA20 SER 31 HB2 -0.15 -0.09 0.17 -0.04 3.95 3.84 1owwA20 SER 31 HB3 -0.11 -0.01 0.06 -0.04 3.93 3.83 1owwA20 LYS 32 H -0.26 0.16 0.19 -0.55 8.42 7.96 1owwA20 LYS 32 HA -0.24 0.10 0.42 -0.75 4.32 3.85 1owwA20 LYS 32 HB2 -0.16 -0.08 0.04 -0.04 1.87 1.64 1owwA20 LYS 32 HB3 -0.18 -0.08 -0.01 -0.04 1.79 1.48 1owwA20 LYS 32 HG2 -0.11 0.16 0.01 -0.04 1.46 1.48 1owwA20 LYS 32 HG3 -0.10 -0.01 0.06 -0.04 1.46 1.37 1owwA20 LYS 32 HD2 -0.08 0.00 -0.08 -0.04 1.69 1.49 1owwA20 LYS 32 HD3 -0.11 -0.05 -0.05 -0.04 1.68 1.44 1owwA20 LYS 32 HE2 -0.12 -0.06 -0.08 -0.04 2.99 2.69 1owwA20 LYS 32 HE3 -0.10 0.03 -0.10 -0.04 2.99 2.77 1owwA20 TYR 33 H -0.02 0.64 0.29 -0.55 8.29 8.64 1owwA20 TYR 33 HA -0.16 0.15 0.91 -0.75 4.56 4.70 1owwA20 TYR 33 HB2 -0.02 -0.00 -0.01 -0.04 3.06 2.98 1owwA20 TYR 33 HB3 -0.49 -0.02 -0.09 -0.04 2.98 2.35 1owwA20 TYR 33 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 1owwA20 TYR 33 HE2 0.14 -0.02 -0.08 -0.04 6.85 6.84 1owwA20 ILE 34 H -0.11 0.86 0.37 -0.55 8.25 8.82 1owwA20 ILE 34 HA -0.13 0.12 1.04 -0.75 4.18 4.46 1owwA20 ILE 34 HB -0.14 -0.04 0.17 -0.04 1.89 1.84 1owwA20 ILE 34 HG12 -0.11 0.01 0.04 -0.04 1.49 1.39 1owwA20 ILE 34 HG13 -0.12 -0.08 -0.22 -0.04 1.21 0.76 1owwA20 ILE 34 HG23 -0.20 0.02 -0.09 -0.04 0.93 0.62 1owwA20 ILE 34 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 1owwA20 LEU 35 H -0.17 0.50 0.26 -0.55 8.37 8.41 1owwA20 LEU 35 HA -0.09 0.23 1.10 -0.75 4.35 4.84 1owwA20 LEU 35 HB2 -0.26 -0.05 0.03 -0.04 1.64 1.32 1owwA20 LEU 35 HB3 0.25 0.00 -0.13 -0.04 1.64 1.73 1owwA20 LEU 35 HG -0.43 0.01 -0.13 -0.04 1.64 1.04 1owwA20 LEU 35 HD13 -0.14 -0.01 -0.18 -0.04 0.93 0.55 1owwA20 LEU 35 HD23 0.15 0.05 -0.11 -0.04 0.89 0.93 1owwA20 ARG 36 H -0.03 0.72 0.41 -0.55 8.46 9.01 1owwA20 ARG 36 HA -0.58 0.14 0.86 -0.75 4.34 4.00 1owwA20 ARG 36 HB2 -1.37 0.11 0.15 -0.04 1.90 0.74 1owwA20 ARG 36 HB3 -0.72 -0.04 0.05 -0.04 1.80 1.06 1owwA20 ARG 36 HG2 -0.31 0.03 -0.01 -0.04 1.67 1.34 1owwA20 ARG 36 HG3 -0.44 -0.03 -0.05 -0.04 1.67 1.12 1owwA20 ARG 36 HD2 -0.26 -0.03 -0.09 -0.04 3.22 2.80 1owwA20 ARG 36 HD3 -1.49 0.03 -0.09 -0.04 3.22 1.63 1owwA20 TRP 37 H -0.68 0.69 0.35 -0.55 7.97 7.79 1owwA20 TRP 37 HA 0.22 0.18 0.86 -0.75 4.62 5.12 1owwA20 TRP 37 HB2 0.26 0.06 0.02 -0.04 3.23 3.53 1owwA20 TRP 37 HB3 0.25 -0.01 -0.17 -0.04 3.23 3.26 1owwA20 TRP 37 HD1 0.17 0.00 -0.29 -0.04 7.22 7.07 1owwA20 TRP 37 HE1 0.09 0.06 -0.08 -0.04 10.20 10.23 1owwA20 TRP 37 HE3 0.05 -0.02 -0.53 -0.04 7.59 7.04 1owwA20 TRP 37 HZ2 0.10 0.05 -0.06 -0.04 7.44 7.48 1owwA20 TRP 37 HZ3 -0.09 0.03 -0.22 -0.04 7.13 6.81 1owwA20 TRP 37 HH2 0.16 0.02 -0.19 -0.04 7.19 7.14 1owwA20 ARG 38 H 0.40 0.69 0.39 -0.55 8.46 9.39 1owwA20 ARG 38 HA 0.32 0.08 0.50 -0.75 4.34 4.48 1owwA20 ARG 38 HB2 0.10 0.10 0.20 -0.04 1.90 2.25 1owwA20 ARG 38 HB3 0.30 -0.03 0.02 -0.04 1.80 2.05 1owwA20 ARG 38 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.50 1owwA20 ARG 38 HG3 -0.02 0.04 -0.48 -0.04 1.67 1.18 1owwA20 ARG 38 HD2 -0.23 -0.02 -0.02 -0.04 3.22 2.92 1owwA20 ARG 38 HD3 -0.20 0.06 -0.01 -0.04 3.22 3.03 1owwA20 PRO 39 HA -0.45 0.09 0.88 -0.51 4.44 4.45 1owwA20 PRO 39 HB2 -0.23 0.02 0.04 -0.04 2.28 2.07 1owwA20 PRO 39 HB3 -0.50 0.05 0.09 -0.04 2.02 1.62 1owwA20 PRO 39 HG2 -0.00 -0.04 0.21 -0.04 2.03 2.16 1owwA20 PRO 39 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 1owwA20 PRO 39 HD2 0.15 0.12 0.29 -0.04 3.68 4.20 1owwA20 PRO 39 HD3 0.40 0.14 0.11 -0.04 3.65 4.25 1owwA20 LYS 40 H -0.22 0.28 0.28 -0.55 8.42 8.21 1owwA20 LYS 40 HA -0.09 0.09 0.41 -0.75 4.32 3.97 1owwA20 LYS 40 HB2 -0.09 -0.08 -0.08 -0.04 1.87 1.58 1owwA20 LYS 40 HB3 -0.12 0.01 -0.02 -0.04 1.79 1.63 1owwA20 LYS 40 HG2 -0.07 0.02 -0.09 -0.04 1.46 1.28 1owwA20 LYS 40 HG3 -0.07 0.01 -0.05 -0.04 1.46 1.31 1owwA20 LYS 40 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.54 1owwA20 LYS 40 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1owwA20 LYS 40 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1owwA20 LYS 40 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1owwA20 ASN 41 H -0.09 0.47 0.20 -0.55 8.53 8.56 1owwA20 ASN 41 HA -0.07 0.08 0.64 -0.75 4.76 4.65 1owwA20 ASN 41 HB2 -0.08 -0.07 0.04 -0.04 2.88 2.73 1owwA20 ASN 41 HB3 -0.06 -0.03 0.02 -0.04 2.79 2.67 1owwA20 ASN 41 HD21 -0.07 -0.04 0.09 -0.04 7.03 6.97 1owwA20 ASN 41 HD22 -0.09 -0.04 0.05 -0.04 7.74 7.62 1owwA20 SER 42 H -0.07 0.24 0.23 -0.55 8.46 8.32 1owwA20 SER 42 HA -0.06 0.16 0.81 -0.75 4.49 4.63 1owwA20 SER 42 HB2 -0.05 -0.08 0.12 -0.04 3.95 3.91 1owwA20 SER 42 HB3 -0.04 0.03 0.10 -0.04 3.93 3.98 1owwA20 VAL 43 H -0.09 0.16 0.05 -0.55 8.24 7.81 1owwA20 VAL 43 HA -0.20 0.20 0.67 -0.75 4.13 4.05 1owwA20 VAL 43 HB -0.20 0.03 0.16 -0.04 2.12 2.07 1owwA20 VAL 43 HG13 -0.16 0.01 -0.17 -0.04 0.97 0.60 1owwA20 VAL 43 HG23 -0.10 -0.00 0.04 -0.04 0.95 0.85 1owwA20 GLY 44 H -0.09 0.12 -0.18 -0.55 8.43 7.73 1owwA20 GLY 44 HA2 -0.08 0.14 0.68 -0.51 4.01 4.24 1owwA20 GLY 44 HA3 -0.05 -0.09 0.41 -0.51 4.01 3.78 1owwA20 ARG 45 H -0.01 0.03 0.14 -0.55 8.46 8.07 1owwA20 ARG 45 HA 0.05 0.17 0.72 -0.75 4.34 4.53 1owwA20 ARG 45 HB2 0.07 0.03 0.18 -0.04 1.90 2.14 1owwA20 ARG 45 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 1owwA20 ARG 45 HG2 0.02 -0.07 0.07 -0.04 1.67 1.65 1owwA20 ARG 45 HG3 0.05 0.03 -0.21 -0.04 1.67 1.50 1owwA20 ARG 45 HD2 0.03 -0.01 0.02 -0.04 3.22 3.21 1owwA20 ARG 45 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1owwA20 TRP 46 H 0.29 0.28 0.22 -0.55 7.97 8.21 1owwA20 TRP 46 HA -0.11 0.08 0.49 -0.75 4.62 4.32 1owwA20 TRP 46 HB2 -0.19 0.18 0.18 -0.04 3.23 3.36 1owwA20 TRP 46 HB3 -0.09 0.09 -0.07 -0.04 3.23 3.12 1owwA20 TRP 46 HD1 -0.10 -0.09 -0.05 -0.04 7.22 6.94 1owwA20 TRP 46 HE1 -0.08 -0.02 -0.09 -0.04 10.20 9.97 1owwA20 TRP 46 HE3 -0.11 0.03 -0.40 -0.04 7.59 7.07 1owwA20 TRP 46 HZ2 -0.07 -0.02 -0.09 -0.04 7.44 7.21 1owwA20 TRP 46 HZ3 -0.07 -0.01 -0.24 -0.04 7.13 6.76 1owwA20 TRP 46 HH2 -0.07 -0.02 -0.12 -0.04 7.19 6.93 1owwA20 LYS 47 H -0.24 0.52 0.38 -0.55 8.42 8.53 1owwA20 LYS 47 HA -0.36 0.11 0.86 -0.75 4.32 4.18 1owwA20 LYS 47 HB2 -1.43 0.04 0.11 -0.04 1.87 0.55 1owwA20 LYS 47 HB3 -0.65 0.02 0.07 -0.04 1.79 1.18 1owwA20 LYS 47 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 1owwA20 LYS 47 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1owwA20 LYS 47 HD2 0.58 0.01 -0.01 -0.04 1.69 2.23 1owwA20 LYS 47 HD3 0.33 0.01 0.02 -0.04 1.68 1.99 1owwA20 LYS 47 HE2 0.23 0.08 0.03 -0.04 2.99 3.29 1owwA20 LYS 47 HE3 0.13 -0.03 0.01 -0.04 2.99 3.05 1owwA20 GLU 48 H -0.51 0.31 0.31 -0.55 8.60 8.17 1owwA20 GLU 48 HA -0.89 0.16 0.79 -0.75 4.29 3.60 1owwA20 GLU 48 HB2 -0.42 0.08 0.10 -0.04 2.09 1.81 1owwA20 GLU 48 HB3 -0.75 0.02 -0.01 -0.04 1.99 1.21 1owwA20 GLU 48 HG2 -0.26 -0.02 -0.14 -0.04 2.34 1.88 1owwA20 GLU 48 HG3 -0.33 -0.01 -0.09 -0.04 2.34 1.87 1owwA20 ALA 49 H -0.18 0.80 0.44 -0.55 8.40 8.91 1owwA20 ALA 49 HA -0.03 0.11 0.70 -0.75 4.34 4.37 1owwA20 ALA 49 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1owwA20 THR 50 H -0.04 0.25 0.20 -0.55 8.28 8.14 1owwA20 THR 50 HA -0.10 0.15 1.08 -0.75 4.39 4.77 1owwA20 THR 50 HB -0.04 -0.02 0.13 -0.04 4.32 4.35 1owwA20 THR 50 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 1owwA20 ILE 51 H -0.04 0.70 0.40 -0.55 8.25 8.76 1owwA20 ILE 51 HA 0.02 0.13 0.83 -0.75 4.18 4.41 1owwA20 ILE 51 HB 0.12 0.04 0.06 -0.04 1.89 2.07 1owwA20 ILE 51 HG12 -0.16 0.03 -0.23 -0.04 1.49 1.09 1owwA20 ILE 51 HG13 -0.20 -0.11 -0.38 -0.04 1.21 0.49 1owwA20 ILE 51 HG23 0.27 0.06 -0.05 -0.04 0.93 1.17 1owwA20 ILE 51 HD13 -0.39 -0.01 -0.18 -0.04 0.88 0.26 1owwA20 PRO 52 HA -0.10 0.07 0.55 -0.51 4.44 4.45 1owwA20 PRO 52 HB2 -0.91 0.03 0.01 -0.04 2.28 1.36 1owwA20 PRO 52 HB3 -0.21 0.04 0.09 -0.04 2.02 1.89 1owwA20 PRO 52 HG2 -0.44 -0.07 0.04 -0.04 2.03 1.52 1owwA20 PRO 52 HG3 -0.19 0.06 0.08 -0.04 2.03 1.93 1owwA20 PRO 52 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1owwA20 PRO 52 HD3 -0.03 0.19 0.23 -0.04 3.65 3.99 1owwA20 GLY 53 H -0.10 0.10 0.06 -0.55 8.43 7.94 1owwA20 GLY 53 HA2 0.30 0.25 0.70 -0.51 4.01 4.75 1owwA20 GLY 53 HA3 0.07 0.15 0.42 -0.51 4.01 4.13 1owwA20 HIS 54 H 0.02 0.32 -0.24 -0.55 8.41 7.96 1owwA20 HIS 54 HA 0.04 0.16 0.77 -0.75 4.63 4.84 1owwA20 HIS 54 HB2 0.04 -0.14 0.13 -0.04 3.26 3.25 1owwA20 HIS 54 HB3 0.02 0.01 0.01 -0.04 3.20 3.20 1owwA20 HIS 54 HD2 0.04 0.22 -0.40 -0.04 6.97 6.78 1owwA20 HIS 54 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 1owwA20 LEU 55 H 0.08 0.05 0.15 -0.55 8.37 8.11 1owwA20 LEU 55 HA -0.08 0.13 0.64 -0.75 4.35 4.29 1owwA20 LEU 55 HB2 -0.14 -0.05 0.15 -0.04 1.64 1.55 1owwA20 LEU 55 HB3 -0.05 0.02 0.12 -0.04 1.64 1.69 1owwA20 LEU 55 HG 0.03 0.07 0.07 -0.04 1.64 1.77 1owwA20 LEU 55 HD13 0.11 -0.02 0.03 -0.04 0.93 1.02 1owwA20 LEU 55 HD23 0.04 -0.03 0.05 -0.04 0.89 0.91 1owwA20 ASN 56 H -0.42 0.13 0.14 -0.55 8.53 7.83 1owwA20 ASN 56 HA -1.22 0.17 0.62 -0.75 4.76 3.58 1owwA20 ASN 56 HB2 -1.16 0.11 0.12 -0.04 2.88 1.91 1owwA20 ASN 56 HB3 -0.44 0.09 -0.17 -0.04 2.79 2.22 1owwA20 ASN 56 HD21 -0.16 0.09 -0.14 -0.04 7.03 6.78 1owwA20 ASN 56 HD22 -0.16 -0.02 -0.02 -0.04 7.74 7.50 1owwA20 SER 57 H -0.64 0.22 0.08 -0.55 8.46 7.58 1owwA20 SER 57 HA -0.88 0.11 0.78 -0.75 4.49 3.74 1owwA20 SER 57 HB2 -0.26 0.21 0.17 -0.04 3.95 4.04 1owwA20 SER 57 HB3 -0.39 -0.01 0.06 -0.04 3.93 3.55 1owwA20 TYR 58 H 0.03 0.45 0.19 -0.55 8.29 8.41 1owwA20 TYR 58 HA 0.02 0.20 0.79 -0.75 4.56 4.81 1owwA20 TYR 58 HB2 0.47 0.04 -0.21 -0.04 3.06 3.31 1owwA20 TYR 58 HB3 0.13 -0.03 -0.08 -0.04 2.98 2.96 1owwA20 TYR 58 HD2 -0.03 0.04 -0.07 -0.04 7.15 7.04 1owwA20 TYR 58 HE2 -0.21 -0.01 -0.07 -0.04 6.85 6.52 1owwA20 THR 59 H -1.48 0.26 0.03 -0.55 8.28 6.54 1owwA20 THR 59 HA -0.37 0.04 0.57 -0.75 4.39 3.87 1owwA20 THR 59 HB -0.37 -0.02 0.08 -0.04 4.32 3.97 1owwA20 THR 59 HG23 -0.22 0.00 -0.18 -0.04 1.22 0.79 1owwA20 ILE 60 H -0.41 0.42 -0.06 -0.55 8.25 7.65 1owwA20 ILE 60 HA -0.55 0.15 0.76 -0.75 4.18 3.78 1owwA20 ILE 60 HB -0.40 0.01 -0.01 -0.04 1.89 1.45 1owwA20 ILE 60 HG12 -0.65 -0.02 -0.12 -0.04 1.49 0.66 1owwA20 ILE 60 HG13 -0.30 0.01 -0.03 -0.04 1.21 0.84 1owwA20 ILE 60 HG23 -1.08 0.03 -0.10 -0.04 0.93 -0.26 1owwA20 ILE 60 HD13 -0.50 0.00 -0.14 -0.04 0.88 0.20 1owwA20 LYS 61 H -0.18 0.32 0.14 -0.55 8.42 8.15 1owwA20 LYS 61 HA -0.10 0.23 0.57 -0.75 4.32 4.27 1owwA20 LYS 61 HB2 -0.04 -0.06 0.02 -0.04 1.87 1.75 1owwA20 LYS 61 HB3 -0.11 0.04 -0.18 -0.04 1.79 1.50 1owwA20 LYS 61 HG2 -0.07 -0.00 -0.11 -0.04 1.46 1.23 1owwA20 LYS 61 HG3 0.00 0.03 -0.19 -0.04 1.46 1.26 1owwA20 LYS 61 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.58 1owwA20 LYS 61 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 1owwA20 LYS 61 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.82 1owwA20 LYS 61 HE3 -0.10 -0.01 -0.14 -0.04 2.99 2.70 1owwA20 GLY 62 H -0.00 0.12 0.11 -0.55 8.43 8.10 1owwA20 GLY 62 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 1owwA20 GLY 62 HA3 0.07 0.08 0.58 -0.51 4.01 4.24 1owwA20 LEU 63 H 0.04 0.06 0.21 -0.55 8.37 8.13 1owwA20 LEU 63 HA 0.16 0.15 0.75 -0.75 4.35 4.66 1owwA20 LEU 63 HB2 0.03 0.03 -0.24 -0.04 1.64 1.42 1owwA20 LEU 63 HB3 0.11 -0.02 -0.01 -0.04 1.64 1.68 1owwA20 LEU 63 HG -0.09 -0.06 -0.59 -0.04 1.64 0.87 1owwA20 LEU 63 HD13 -0.25 -0.03 -0.43 -0.04 0.93 0.19 1owwA20 LEU 63 HD23 -0.19 0.03 -0.28 -0.04 0.89 0.41 1owwA20 LYS 64 H 0.26 0.16 0.15 -0.55 8.42 8.44 1owwA20 LYS 64 HA 0.08 0.12 0.84 -0.75 4.32 4.60 1owwA20 LYS 64 HB2 0.10 -0.04 0.01 -0.04 1.87 1.90 1owwA20 LYS 64 HB3 0.06 0.07 0.06 -0.04 1.79 1.94 1owwA20 LYS 64 HG2 0.07 0.03 -0.10 -0.04 1.46 1.41 1owwA20 LYS 64 HG3 0.12 -0.05 -0.20 -0.04 1.46 1.28 1owwA20 LYS 64 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.65 1owwA20 LYS 64 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 1owwA20 LYS 64 HE2 0.07 0.01 -0.05 -0.04 2.99 2.99 1owwA20 LYS 64 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1owwA20 PRO 65 HA 0.08 0.18 0.46 -0.51 4.44 4.65 1owwA20 PRO 65 HB2 0.04 -0.06 0.04 -0.04 2.28 2.26 1owwA20 PRO 65 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1owwA20 PRO 65 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 1owwA20 PRO 65 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1owwA20 PRO 65 HD2 0.05 0.08 0.22 -0.04 3.68 3.98 1owwA20 PRO 65 HD3 0.05 0.15 0.08 -0.04 3.65 3.89 1owwA20 GLY 66 H 0.05 -0.02 0.40 -0.55 8.43 8.32 1owwA20 GLY 66 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 1owwA20 GLY 66 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 1owwA20 VAL 67 H 0.04 0.40 -0.17 -0.55 8.24 7.96 1owwA20 VAL 67 HA -0.08 0.12 0.91 -0.75 4.13 4.33 1owwA20 VAL 67 HB -0.06 0.09 -0.18 -0.04 2.12 1.93 1owwA20 VAL 67 HG13 -0.17 0.02 -0.15 -0.04 0.97 0.63 1owwA20 VAL 67 HG23 -0.22 0.02 0.02 -0.04 0.95 0.73 1owwA20 VAL 68 H -0.17 0.18 0.19 -0.55 8.24 7.89 1owwA20 VAL 68 HA -0.10 0.15 0.96 -0.75 4.13 4.39 1owwA20 VAL 68 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 1owwA20 VAL 68 HG13 -0.10 0.00 0.12 -0.04 0.97 0.95 1owwA20 VAL 68 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 1owwA20 TYR 69 H -0.24 0.73 0.44 -0.55 8.29 8.66 1owwA20 TYR 69 HA -0.18 -0.13 1.11 -0.75 4.56 4.61 1owwA20 TYR 69 HB2 -1.82 -0.05 -0.08 -0.04 3.06 1.07 1owwA20 TYR 69 HB3 -0.43 0.14 -0.06 -0.04 2.98 2.60 1owwA20 TYR 69 HD2 -0.08 -0.02 -0.38 -0.04 7.15 6.63 1owwA20 TYR 69 HE2 0.09 0.07 -0.08 -0.04 6.85 6.89 1owwA20 GLU 70 H 0.00 0.49 0.37 -0.55 8.60 8.92 1owwA20 GLU 70 HA -0.04 0.13 1.05 -0.75 4.29 4.67 1owwA20 GLU 70 HB2 -0.03 0.09 0.14 -0.04 2.09 2.25 1owwA20 GLU 70 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.02 1owwA20 GLU 70 HG2 -0.01 0.01 0.06 -0.04 2.34 2.35 1owwA20 GLU 70 HG3 0.07 -0.04 -0.07 -0.04 2.34 2.25 1owwA20 GLY 71 H -0.16 0.52 0.22 -0.55 8.43 8.47 1owwA20 GLY 71 HA2 0.16 0.21 0.96 -0.51 4.01 4.82 1owwA20 GLY 71 HA3 0.05 -0.03 0.21 -0.51 4.01 3.74 1owwA20 GLN 72 H -0.07 0.74 0.34 -0.55 8.47 8.93 1owwA20 GLN 72 HA -0.34 0.14 0.91 -0.75 4.36 4.31 1owwA20 GLN 72 HB2 -0.01 -0.05 0.03 -0.04 2.15 2.08 1owwA20 GLN 72 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1owwA20 GLN 72 HG2 -0.05 0.02 0.04 -0.04 2.40 2.37 1owwA20 GLN 72 HG3 0.06 -0.07 -0.45 -0.04 2.39 1.89 1owwA20 GLN 72 HE21 0.07 0.02 -0.08 -0.04 6.97 6.93 1owwA20 GLN 72 HE22 0.15 -0.01 -0.09 -0.04 7.69 7.70 1owwA20 LEU 73 H 0.06 0.47 0.13 -0.55 8.37 8.48 1owwA20 LEU 73 HA -0.09 0.24 1.05 -0.75 4.35 4.79 1owwA20 LEU 73 HB2 0.08 -0.02 -0.09 -0.04 1.64 1.58 1owwA20 LEU 73 HB3 0.14 -0.04 0.09 -0.04 1.64 1.79 1owwA20 LEU 73 HG -0.22 -0.04 -0.18 -0.04 1.64 1.16 1owwA20 LEU 73 HD13 -0.83 0.05 -0.16 -0.04 0.93 -0.06 1owwA20 LEU 73 HD23 -0.54 0.00 -0.14 -0.04 0.89 0.17 1owwA20 ILE 74 H -0.11 0.54 0.27 -0.55 8.25 8.41 1owwA20 ILE 74 HA -0.04 0.13 0.99 -0.75 4.18 4.50 1owwA20 ILE 74 HB -0.10 -0.05 0.13 -0.04 1.89 1.83 1owwA20 ILE 74 HG12 -0.03 -0.03 -0.09 -0.04 1.49 1.30 1owwA20 ILE 74 HG13 -0.10 0.03 -0.08 -0.04 1.21 1.02 1owwA20 ILE 74 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1owwA20 ILE 74 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 1owwA20 SER 75 H -0.05 0.67 0.30 -0.55 8.46 8.84 1owwA20 SER 75 HA -0.16 0.18 1.00 -0.75 4.49 4.76 1owwA20 SER 75 HB2 -0.12 0.05 -0.01 -0.04 3.95 3.83 1owwA20 SER 75 HB3 0.07 0.01 -0.06 -0.04 3.93 3.90 1owwA20 ILE 76 H -0.22 0.36 0.13 -0.55 8.25 7.97 1owwA20 ILE 76 HA -0.09 0.11 0.58 -0.75 4.18 4.02 1owwA20 ILE 76 HB -0.16 -0.13 -0.04 -0.04 1.89 1.52 1owwA20 ILE 76 HG12 -0.14 0.04 -0.16 -0.04 1.49 1.18 1owwA20 ILE 76 HG13 -0.12 0.00 -0.10 -0.04 1.21 0.95 1owwA20 ILE 76 HG23 -0.10 0.06 -0.04 -0.04 0.93 0.81 1owwA20 ILE 76 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.57 1owwA20 GLN 77 H -0.07 0.51 0.25 -0.55 8.47 8.61 1owwA20 GLN 77 HA -0.10 -0.03 0.85 -0.75 4.36 4.32 1owwA20 GLN 77 HB2 0.00 0.05 0.06 -0.04 2.15 2.21 1owwA20 GLN 77 HB3 -0.02 0.22 0.15 -0.04 2.02 2.33 1owwA20 GLN 77 HG2 0.05 0.06 0.00 -0.04 2.40 2.48 1owwA20 GLN 77 HG3 -0.02 -0.14 -0.05 -0.04 2.39 2.14 1owwA20 GLN 77 HE21 0.17 0.02 -0.06 -0.04 6.97 7.06 1owwA20 GLN 77 HE22 0.35 -0.00 -0.01 -0.04 7.69 7.99 1owwA20 GLN 78 H -0.10 0.15 0.06 -0.55 8.47 8.03 1owwA20 GLN 78 HA -0.27 -0.02 0.27 -0.75 4.36 3.60 1owwA20 GLN 78 HB2 -0.17 -0.03 0.09 -0.04 2.15 2.01 1owwA20 GLN 78 HB3 -0.11 0.04 0.11 -0.04 2.02 2.03 1owwA20 GLN 78 HG2 -0.23 0.02 -0.02 -0.04 2.40 2.13 1owwA20 GLN 78 HG3 -0.69 0.05 -0.17 -0.04 2.39 1.55 1owwA20 GLN 78 HE21 -1.99 0.03 -0.00 -0.04 6.97 4.96 1owwA20 GLN 78 HE22 -0.56 0.01 0.00 -0.04 7.69 7.10 1owwA20 TYR 79 H -0.31 0.10 0.21 -0.55 8.29 7.74 1owwA20 TYR 79 HA -0.05 0.02 0.37 -0.75 4.56 4.14 1owwA20 TYR 79 HB2 -0.03 0.12 0.12 -0.04 3.06 3.23 1owwA20 TYR 79 HB3 -0.04 -0.00 0.18 -0.04 2.98 3.09 1owwA20 TYR 79 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 1owwA20 TYR 79 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.78 1owwA20 GLY 80 H -0.04 0.27 -0.10 -0.55 8.43 8.01 1owwA20 GLY 80 HA2 -0.17 0.08 0.44 -0.51 4.01 3.86 1owwA20 GLY 80 HA3 -0.19 -0.04 0.28 -0.51 4.01 3.55 1owwA20 HIS 81 H -0.18 0.10 0.10 -0.55 8.41 7.88 1owwA20 HIS 81 HA 0.01 0.12 0.45 -0.75 4.63 4.45 1owwA20 HIS 81 HB2 0.03 0.01 -0.01 -0.04 3.26 3.25 1owwA20 HIS 81 HB3 0.02 0.04 0.12 -0.04 3.20 3.33 1owwA20 HIS 81 HD2 0.05 0.03 0.01 -0.04 6.97 7.02 1owwA20 HIS 81 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1owwA20 GLN 82 H 0.12 0.32 0.22 -0.55 8.47 8.59 1owwA20 GLN 82 HA -0.00 0.10 0.62 -0.75 4.36 4.33 1owwA20 GLN 82 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 1owwA20 GLN 82 HB3 -0.01 0.02 -0.08 -0.04 2.02 1.91 1owwA20 GLN 82 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.26 1owwA20 GLN 82 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.34 1owwA20 GLN 82 HE21 -0.03 -0.02 -0.14 -0.04 6.97 6.75 1owwA20 GLN 82 HE22 -0.00 0.10 -0.07 -0.04 7.69 7.67 1owwA20 GLU 83 H -0.02 0.48 0.17 -0.55 8.60 8.69 1owwA20 GLU 83 HA 0.02 0.13 0.84 -0.75 4.29 4.52 1owwA20 GLU 83 HB2 0.01 -0.01 -0.05 -0.04 2.09 2.01 1owwA20 GLU 83 HB3 -0.05 0.12 0.13 -0.04 1.99 2.15 1owwA20 GLU 83 HG2 0.02 0.01 -0.32 -0.04 2.34 2.00 1owwA20 GLU 83 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1owwA20 VAL 84 H 0.02 0.23 0.15 -0.55 8.24 8.09 1owwA20 VAL 84 HA 0.00 0.13 0.98 -0.75 4.13 4.49 1owwA20 VAL 84 HB 0.01 -0.01 -0.11 -0.04 2.12 1.97 1owwA20 VAL 84 HG13 0.02 0.00 -0.00 -0.04 0.97 0.95 1owwA20 VAL 84 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1owwA20 THR 85 H 0.03 0.44 0.22 -0.55 8.28 8.42 1owwA20 THR 85 HA 0.08 0.13 0.89 -0.75 4.39 4.73 1owwA20 THR 85 HB 0.12 0.04 0.23 -0.04 4.32 4.66 1owwA20 THR 85 HG23 0.20 0.03 0.01 -0.04 1.22 1.42 1owwA20 ARG 86 H 0.12 0.23 0.22 -0.55 8.46 8.48 1owwA20 ARG 86 HA -0.08 0.18 1.02 -0.75 4.34 4.71 1owwA20 ARG 86 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 1owwA20 ARG 86 HB3 -0.00 0.06 0.11 -0.04 1.80 1.93 1owwA20 ARG 86 HG2 0.01 0.06 -0.09 -0.04 1.67 1.60 1owwA20 ARG 86 HG3 0.03 -0.08 -0.34 -0.04 1.67 1.25 1owwA20 ARG 86 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1owwA20 ARG 86 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1owwA20 PHE 87 H -0.26 0.62 0.42 -0.55 8.34 8.57 1owwA20 PHE 87 HA 0.10 0.06 0.53 -0.75 4.62 4.55 1owwA20 PHE 87 HB2 0.16 0.05 0.14 -0.04 3.15 3.45 1owwA20 PHE 87 HB3 0.11 0.11 0.01 -0.04 3.06 3.25 1owwA20 PHE 87 HD2 0.23 0.01 -0.48 -0.04 7.28 7.00 1owwA20 PHE 87 HE2 0.16 -0.03 -0.28 -0.04 7.38 7.20 1owwA20 PHE 87 HZ 0.06 0.01 -0.30 -0.04 7.32 7.05 1owwA20 ASP 88 H 0.35 0.30 0.28 -0.55 8.40 8.78 1owwA20 ASP 88 HA 0.15 0.05 0.80 -0.75 4.63 4.88 1owwA20 ASP 88 HB2 0.12 -0.05 0.07 -0.04 2.71 2.82 1owwA20 ASP 88 HB3 0.05 0.13 0.18 -0.04 2.70 3.02 1owwA20 PHE 89 H -0.09 0.61 0.31 -0.55 8.34 8.62 1owwA20 PHE 89 HA 0.14 0.11 0.54 -0.75 4.62 4.66 1owwA20 PHE 89 HB2 0.04 0.09 0.07 -0.04 3.15 3.31 1owwA20 PHE 89 HB3 0.22 0.03 -0.03 -0.04 3.06 3.23 1owwA20 PHE 89 HD2 -0.05 0.03 -0.45 -0.04 7.28 6.77 1owwA20 PHE 89 HE2 -0.26 -0.00 -0.25 -0.04 7.38 6.83 1owwA20 PHE 89 HZ -0.27 -0.01 -0.20 -0.04 7.32 6.80 1owwA20 THR 90 H 0.27 0.25 0.19 -0.55 8.28 8.45 1owwA20 THR 90 HA 0.10 0.19 0.91 -0.75 4.39 4.84 1owwA20 THR 90 HB 0.09 0.05 -0.12 -0.04 4.32 4.29 1owwA20 THR 90 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 1owwA20 THR 91 H 0.22 0.55 0.22 -0.55 8.28 8.73 1owwA20 THR 91 HA 0.17 0.15 0.84 -0.75 4.39 4.80 1owwA20 THR 91 HB 0.30 0.10 0.09 -0.04 4.32 4.77 1owwA20 THR 91 HG23 0.10 0.00 -0.27 -0.04 1.22 1.01 1owwA20 THR 92 H 0.11 0.37 0.14 -0.55 8.28 8.36 1owwA20 THR 92 HA 0.07 -0.31 0.91 -0.75 4.39 4.31 1owwA20 THR 92 HB 0.07 0.02 -0.23 -0.04 4.32 4.14 1owwA20 THR 92 HG23 0.07 0.06 -0.12 -0.04 1.22 1.19 1owwA20 SER 93 H 0.04 0.07 0.07 -0.55 8.46 8.10 1owwA20 SER 93 HA 0.03 0.16 0.39 -0.75 4.49 4.31 1owwA20 SER 93 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 1owwA20 SER 93 HB3 0.03 0.02 0.01 -0.04 3.93 3.95