============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 24.598 -49.131 -10.559 -99.200 -91.000 TYR 35 0.840 19.376 -14.528 13.134 -99.200 -91.000 PHE 38 1.000 17.428 -11.095 18.659 -99.200 -91.000 TYR 53 0.840 1.535 16.115 11.719 -99.200 -91.000 HIS 54 0.900 6.124 12.318 5.681 -99.200 -91.000 PHE 58 1.000 -1.780 4.289 2.962 -99.200 -91.000 TRP 68 1.040 -13.139 9.665 -8.277 -99.200 -91.000 TRP6 68 1.020 -14.079 7.594 -8.895 -99.200 -91.000 TYR 81 0.840 -31.382 14.273 -4.115 -99.200 -91.000 TYR 91 0.840 -21.670 10.154 -24.094 -99.200 -91.000 HIS 94 0.900 -20.278 6.325 -19.132 -99.200 -91.000 PHE 119 1.000 7.856 2.308 7.999 -99.200 -91.000 HIS 123 0.900 1.965 -6.330 13.542 -99.200 -91.000 HIS 126 0.900 2.135 -4.995 6.562 -99.200 -91.000 HIS 132 0.900 -8.452 1.868 5.119 -99.200 -91.000 HIS 138 0.900 -15.303 -5.911 -2.375 -99.200 -91.000 TRP 140 1.040 -13.309 2.400 -8.751 -99.200 -91.000 TRP6 140 1.020 -11.074 2.076 -8.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owaA4 MET 1 HA -0.04 0.00 0.20 -0.75 4.52 3.93 1owaA4 MET 1 HB2 -0.01 -0.12 0.10 -0.04 2.15 2.08 1owaA4 MET 1 HB3 -0.03 0.03 -0.05 -0.04 2.03 1.94 1owaA4 MET 1 HG2 -0.02 0.02 0.03 -0.04 2.63 2.61 1owaA4 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 1owaA4 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.07 1owaA4 GLU 2 H -0.00 0.10 0.10 -0.55 8.60 8.24 1owaA4 GLU 2 HA -0.00 0.08 0.47 -0.75 4.29 4.08 1owaA4 GLU 2 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1owaA4 GLU 2 HB3 0.05 -0.00 0.01 -0.04 1.99 2.01 1owaA4 GLU 2 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1owaA4 GLU 2 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 1owaA4 GLN 3 H 0.03 0.03 -0.08 -0.55 8.47 7.91 1owaA4 GLN 3 HA 0.20 0.03 0.48 -0.75 4.36 4.32 1owaA4 GLN 3 HB2 0.04 0.01 -0.00 -0.04 2.15 2.16 1owaA4 GLN 3 HB3 0.08 0.06 -0.04 -0.04 2.02 2.08 1owaA4 GLN 3 HG2 0.05 -0.07 0.01 -0.04 2.40 2.35 1owaA4 GLN 3 HG3 0.04 0.00 -0.00 -0.04 2.39 2.39 1owaA4 GLN 3 HE21 0.05 -0.04 -0.06 -0.04 6.97 6.87 1owaA4 GLN 3 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 1owaA4 PHE 4 H 0.41 0.05 0.13 -0.55 8.34 8.38 1owaA4 PHE 4 HA -0.00 0.21 0.62 -0.75 4.62 4.69 1owaA4 PHE 4 HB2 -0.00 -0.09 0.14 -0.04 3.15 3.16 1owaA4 PHE 4 HB3 -0.00 0.08 0.00 -0.04 3.06 3.10 1owaA4 PHE 4 HD2 -0.00 -0.05 0.03 -0.04 7.28 7.22 1owaA4 PHE 4 HE2 -0.00 0.00 0.02 -0.04 7.38 7.36 1owaA4 PHE 4 HZ -0.00 -0.04 0.01 -0.04 7.32 7.25 1owaA4 PRO 5 HA 0.04 -0.01 0.37 -0.51 4.44 4.33 1owaA4 PRO 5 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 1owaA4 PRO 5 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1owaA4 PRO 5 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 1owaA4 PRO 5 HG3 -0.03 0.08 0.07 -0.04 2.03 2.10 1owaA4 PRO 5 HD2 -0.03 0.05 0.18 -0.04 3.68 3.83 1owaA4 PRO 5 HD3 -0.11 0.32 0.29 -0.04 3.65 4.10 1owaA4 LYS 6 H 0.03 0.05 0.14 -0.55 8.42 8.08 1owaA4 LYS 6 HA 0.04 0.10 0.51 -0.75 4.32 4.21 1owaA4 LYS 6 HB2 0.02 -0.03 0.08 -0.04 1.87 1.89 1owaA4 LYS 6 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1owaA4 LYS 6 HG2 0.02 0.02 0.03 -0.04 1.46 1.50 1owaA4 LYS 6 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1owaA4 LYS 6 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1owaA4 LYS 6 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1owaA4 LYS 6 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1owaA4 LYS 6 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1owaA4 GLU 7 H 0.02 0.08 0.13 -0.55 8.60 8.28 1owaA4 GLU 7 HA 0.02 0.04 0.39 -0.75 4.29 3.99 1owaA4 GLU 7 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1owaA4 GLU 7 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1owaA4 GLU 7 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1owaA4 GLU 7 HG3 0.02 -0.01 0.09 -0.04 2.34 2.40 1owaA4 THR 8 H 0.01 0.10 0.17 -0.55 8.28 8.00 1owaA4 THR 8 HA 0.01 0.08 0.59 -0.75 4.39 4.31 1owaA4 THR 8 HB 0.00 0.04 0.08 -0.04 4.32 4.40 1owaA4 THR 8 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 1owaA4 VAL 9 H 0.00 0.13 0.15 -0.55 8.24 7.97 1owaA4 VAL 9 HA 0.00 0.10 0.64 -0.75 4.13 4.12 1owaA4 VAL 9 HB 0.00 -0.03 0.05 -0.04 2.12 2.11 1owaA4 VAL 9 HG13 0.00 0.04 -0.06 -0.04 0.97 0.91 1owaA4 VAL 9 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1owaA4 VAL 10 H 0.00 0.12 0.14 -0.55 8.24 7.95 1owaA4 VAL 10 HA 0.00 0.03 0.49 -0.75 4.13 3.91 1owaA4 VAL 10 HB 0.00 0.10 -0.01 -0.04 2.12 2.16 1owaA4 VAL 10 HG13 0.00 0.01 0.01 -0.04 0.97 0.94 1owaA4 VAL 10 HG23 0.00 -0.01 0.07 -0.04 0.95 0.96 1owaA4 GLU 11 H 0.00 0.09 0.18 -0.55 8.60 8.32 1owaA4 GLU 11 HA -0.00 0.06 0.53 -0.75 4.29 4.13 1owaA4 GLU 11 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1owaA4 GLU 11 HB3 -0.00 0.08 0.04 -0.04 1.99 2.07 1owaA4 GLU 11 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1owaA4 GLU 11 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 1owaA4 SER 12 H -0.00 0.07 0.12 -0.55 8.46 8.11 1owaA4 SER 12 HA -0.00 0.09 0.48 -0.75 4.49 4.31 1owaA4 SER 12 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1owaA4 SER 12 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 1owaA4 SER 13 H -0.00 0.08 0.14 -0.55 8.46 8.13 1owaA4 SER 13 HA -0.00 0.07 0.46 -0.75 4.49 4.27 1owaA4 SER 13 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 1owaA4 SER 13 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 1owaA4 GLY 14 H -0.00 0.21 0.13 -0.55 8.43 8.22 1owaA4 GLY 14 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1owaA4 GLY 14 HA3 -0.00 0.11 0.36 -0.51 4.01 3.97 1owaA4 PRO 15 HA -0.00 0.03 0.48 -0.51 4.44 4.44 1owaA4 PRO 15 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.29 1owaA4 PRO 15 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 1owaA4 PRO 15 HG2 -0.00 0.06 0.16 -0.04 2.03 2.20 1owaA4 PRO 15 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1owaA4 PRO 15 HD2 -0.00 0.15 0.17 -0.04 3.68 3.96 1owaA4 PRO 15 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 1owaA4 LYS 16 H -0.00 0.16 0.21 -0.55 8.42 8.24 1owaA4 LYS 16 HA -0.00 0.18 0.48 -0.75 4.32 4.22 1owaA4 LYS 16 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.95 1owaA4 LYS 16 HB3 -0.00 -0.01 0.21 -0.04 1.79 1.94 1owaA4 LYS 16 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1owaA4 LYS 16 HG3 -0.00 0.12 0.08 -0.04 1.46 1.62 1owaA4 LYS 16 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1owaA4 LYS 16 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1owaA4 LYS 16 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.98 1owaA4 LYS 16 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1owaA4 VAL 17 H -0.00 0.12 -0.97 -0.55 8.24 6.84 1owaA4 VAL 17 HA -0.00 0.05 0.52 -0.75 4.13 3.94 1owaA4 VAL 17 HB -0.00 0.03 0.06 -0.04 2.12 2.16 1owaA4 VAL 17 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.81 1owaA4 VAL 17 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 1owaA4 LEU 18 H -0.00 0.17 0.20 -0.55 8.37 8.19 1owaA4 LEU 18 HA -0.00 0.09 0.53 -0.75 4.35 4.22 1owaA4 LEU 18 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 1owaA4 LEU 18 HB3 -0.00 -0.02 0.17 -0.04 1.64 1.75 1owaA4 LEU 18 HG -0.00 -0.11 -0.36 -0.04 1.64 1.13 1owaA4 LEU 18 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 1owaA4 LEU 18 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1owaA4 GLU 19 H -0.00 0.28 0.14 -0.55 8.60 8.47 1owaA4 GLU 19 HA -0.01 0.12 0.94 -0.75 4.29 4.59 1owaA4 GLU 19 HB2 -0.01 0.06 -0.11 -0.04 2.09 1.99 1owaA4 GLU 19 HB3 -0.01 0.02 0.15 -0.04 1.99 2.12 1owaA4 GLU 19 HG2 -0.01 -0.02 -0.23 -0.04 2.34 2.03 1owaA4 GLU 19 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1owaA4 THR 20 H -0.00 0.19 0.08 -0.55 8.28 8.00 1owaA4 THR 20 HA -0.00 0.25 0.78 -0.75 4.39 4.67 1owaA4 THR 20 HB -0.00 -0.25 0.11 -0.04 4.32 4.13 1owaA4 THR 20 HG23 -0.00 -0.01 0.10 -0.04 1.22 1.26 1owaA4 ALA 21 H -0.00 0.24 0.21 -0.55 8.40 8.30 1owaA4 ALA 21 HA -0.01 0.17 0.46 -0.75 4.34 4.21 1owaA4 ALA 21 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1owaA4 GLU 22 H -0.00 0.11 0.02 -0.55 8.60 8.17 1owaA4 GLU 22 HA -0.00 0.16 0.46 -0.75 4.29 4.16 1owaA4 GLU 22 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 1owaA4 GLU 22 HB3 -0.00 0.09 0.01 -0.04 1.99 2.04 1owaA4 GLU 22 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1owaA4 GLU 22 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.30 1owaA4 GLU 23 H -0.00 -0.05 -0.32 -0.55 8.60 7.68 1owaA4 GLU 23 HA -0.00 0.12 0.39 -0.75 4.29 4.05 1owaA4 GLU 23 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 1owaA4 GLU 23 HB3 -0.00 -0.08 0.18 -0.04 1.99 2.05 1owaA4 GLU 23 HG2 -0.00 0.05 -0.16 -0.04 2.34 2.19 1owaA4 GLU 23 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1owaA4 ILE 24 H -0.01 0.74 -0.18 -0.55 8.25 8.26 1owaA4 ILE 24 HA -0.01 0.05 0.48 -0.75 4.18 3.96 1owaA4 ILE 24 HB -0.01 0.07 0.14 -0.04 1.89 2.04 1owaA4 ILE 24 HG12 -0.01 0.11 0.05 -0.04 1.49 1.60 1owaA4 ILE 24 HG13 -0.01 0.00 -0.06 -0.04 1.21 1.10 1owaA4 ILE 24 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1owaA4 ILE 24 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 1owaA4 GLN 25 H -0.01 0.55 -0.24 -0.55 8.47 8.23 1owaA4 GLN 25 HA -0.01 0.00 0.41 -0.75 4.36 4.01 1owaA4 GLN 25 HB2 -0.01 0.10 0.14 -0.04 2.15 2.34 1owaA4 GLN 25 HB3 -0.01 -0.06 0.25 -0.04 2.02 2.17 1owaA4 GLN 25 HG2 -0.00 -0.01 -0.17 -0.04 2.40 2.17 1owaA4 GLN 25 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.37 1owaA4 GLN 25 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1owaA4 GLN 25 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1owaA4 GLU 26 H -0.00 0.71 -0.26 -0.55 8.60 8.51 1owaA4 GLU 26 HA -0.00 0.01 0.43 -0.75 4.29 3.98 1owaA4 GLU 26 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 1owaA4 GLU 26 HB3 -0.00 0.14 0.20 -0.04 1.99 2.28 1owaA4 GLU 26 HG2 0.00 -0.01 -0.16 -0.04 2.34 2.13 1owaA4 GLU 26 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 1owaA4 ARG 27 H -0.00 0.40 -0.18 -0.55 8.46 8.12 1owaA4 ARG 27 HA -0.00 0.02 0.47 -0.75 4.34 4.07 1owaA4 ARG 27 HB2 -0.01 0.14 0.20 -0.04 1.90 2.19 1owaA4 ARG 27 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1owaA4 ARG 27 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 1owaA4 ARG 27 HG3 -0.00 0.11 0.11 -0.04 1.67 1.84 1owaA4 ARG 27 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1owaA4 ARG 27 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 1owaA4 ARG 28 H -0.01 0.57 -0.22 -0.55 8.46 8.25 1owaA4 ARG 28 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 1owaA4 ARG 28 HB2 -0.01 0.11 0.26 -0.04 1.90 2.22 1owaA4 ARG 28 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.70 1owaA4 ARG 28 HG2 -0.02 0.35 -0.07 -0.04 1.67 1.90 1owaA4 ARG 28 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.43 1owaA4 ARG 28 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.12 1owaA4 ARG 28 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1owaA4 GLN 29 H -0.00 0.71 -0.15 -0.55 8.47 8.47 1owaA4 GLN 29 HA 0.00 -0.00 0.44 -0.75 4.36 4.04 1owaA4 GLN 29 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 1owaA4 GLN 29 HB3 0.00 0.17 0.20 -0.04 2.02 2.35 1owaA4 GLN 29 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.17 1owaA4 GLN 29 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 1owaA4 GLN 29 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1owaA4 GLN 29 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1owaA4 GLU 30 H 0.00 0.43 -0.16 -0.55 8.60 8.33 1owaA4 GLU 30 HA 0.02 0.01 0.46 -0.75 4.29 4.03 1owaA4 GLU 30 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 1owaA4 GLU 30 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 1owaA4 GLU 30 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 1owaA4 GLU 30 HG3 0.01 0.10 0.10 -0.04 2.34 2.51 1owaA4 VAL 31 H 0.00 0.56 -0.14 -0.55 8.24 8.12 1owaA4 VAL 31 HA 0.03 -0.00 0.42 -0.75 4.13 3.83 1owaA4 VAL 31 HB -0.02 0.14 0.17 -0.04 2.12 2.37 1owaA4 VAL 31 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 1owaA4 VAL 31 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.88 1owaA4 LEU 32 H 0.01 0.59 -0.17 -0.55 8.37 8.25 1owaA4 LEU 32 HA 0.03 0.01 0.42 -0.75 4.35 4.06 1owaA4 LEU 32 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1owaA4 LEU 32 HB3 0.02 0.15 0.20 -0.04 1.64 1.97 1owaA4 LEU 32 HG 0.04 -0.02 -0.19 -0.04 1.64 1.43 1owaA4 LEU 32 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1owaA4 LEU 32 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1owaA4 THR 33 H 0.04 0.51 -0.07 -0.55 8.28 8.21 1owaA4 THR 33 HA 0.05 0.03 0.46 -0.75 4.39 4.17 1owaA4 THR 33 HB 0.03 0.04 0.15 -0.04 4.32 4.49 1owaA4 THR 33 HG23 0.03 0.04 0.13 -0.04 1.22 1.38 1owaA4 ARG 34 H 0.06 0.60 -0.12 -0.55 8.46 8.44 1owaA4 ARG 34 HA 0.05 0.01 0.47 -0.75 4.34 4.11 1owaA4 ARG 34 HB2 0.04 0.03 0.13 -0.04 1.90 2.05 1owaA4 ARG 34 HB3 0.07 0.10 0.16 -0.04 1.80 2.08 1owaA4 ARG 34 HG2 0.07 -0.02 -0.17 -0.04 1.67 1.51 1owaA4 ARG 34 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 1owaA4 ARG 34 HD2 0.04 0.02 -0.02 -0.04 3.22 3.22 1owaA4 ARG 34 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 1owaA4 TYR 35 H 0.17 0.68 -0.14 -0.55 8.29 8.45 1owaA4 TYR 35 HA 0.03 -0.02 0.44 -0.75 4.56 4.26 1owaA4 TYR 35 HB2 -0.01 0.13 0.16 -0.04 3.06 3.30 1owaA4 TYR 35 HB3 0.01 0.12 0.19 -0.04 2.98 3.25 1owaA4 TYR 35 HD2 -0.05 0.02 -0.03 -0.04 7.15 7.05 1owaA4 TYR 35 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.73 1owaA4 GLN 36 H 0.15 0.53 -0.22 -0.55 8.47 8.38 1owaA4 GLN 36 HA 0.05 0.01 0.44 -0.75 4.36 4.10 1owaA4 GLN 36 HB2 0.09 0.05 0.15 -0.04 2.15 2.39 1owaA4 GLN 36 HB3 0.05 0.18 0.17 -0.04 2.02 2.39 1owaA4 GLN 36 HG2 0.02 -0.04 -0.16 -0.04 2.40 2.18 1owaA4 GLN 36 HG3 0.04 -0.03 0.06 -0.04 2.39 2.42 1owaA4 GLN 36 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.94 1owaA4 GLN 36 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 1owaA4 SER 37 H 0.05 0.41 -0.28 -0.55 8.46 8.10 1owaA4 SER 37 HA -0.01 0.00 0.43 -0.75 4.49 4.15 1owaA4 SER 37 HB2 0.04 0.28 0.21 -0.04 3.95 4.43 1owaA4 SER 37 HB3 0.00 -0.07 0.05 -0.04 3.93 3.88 1owaA4 PHE 38 H 0.09 0.44 -0.27 -0.55 8.34 8.05 1owaA4 PHE 38 HA -0.08 0.01 0.45 -0.75 4.62 4.24 1owaA4 PHE 38 HB2 -0.11 0.01 0.15 -0.04 3.15 3.16 1owaA4 PHE 38 HB3 -0.32 0.23 0.23 -0.04 3.06 3.15 1owaA4 PHE 38 HD2 -0.16 0.02 -0.08 -0.04 7.28 7.02 1owaA4 PHE 38 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.26 1owaA4 PHE 38 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 1owaA4 LYS 39 H -0.01 0.46 -0.15 -0.55 8.42 8.16 1owaA4 LYS 39 HA -0.07 0.00 0.43 -0.75 4.32 3.93 1owaA4 LYS 39 HB2 -0.03 0.24 0.21 -0.04 1.87 2.25 1owaA4 LYS 39 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.71 1owaA4 LYS 39 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 1owaA4 LYS 39 HG3 -0.21 0.11 0.09 -0.04 1.46 1.41 1owaA4 LYS 39 HD2 0.03 0.00 0.02 -0.04 1.69 1.71 1owaA4 LYS 39 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1owaA4 LYS 39 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 1owaA4 LYS 39 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1owaA4 GLU 40 H -0.05 0.46 -0.30 -0.55 8.60 8.16 1owaA4 GLU 40 HA -0.06 -0.01 0.42 -0.75 4.29 3.88 1owaA4 GLU 40 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 1owaA4 GLU 40 HB3 -0.06 0.24 0.26 -0.04 1.99 2.40 1owaA4 GLU 40 HG2 -0.11 -0.03 -0.15 -0.04 2.34 2.02 1owaA4 GLU 40 HG3 -0.08 -0.05 0.06 -0.04 2.34 2.23 1owaA4 ARG 41 H -0.16 0.61 -0.17 -0.55 8.46 8.19 1owaA4 ARG 41 HA -0.13 -0.02 0.43 -0.75 4.34 3.87 1owaA4 ARG 41 HB2 -0.17 0.00 0.15 -0.04 1.90 1.84 1owaA4 ARG 41 HB3 -0.38 0.20 0.20 -0.04 1.80 1.78 1owaA4 ARG 41 HG2 -0.20 -0.02 -0.16 -0.04 1.67 1.25 1owaA4 ARG 41 HG3 -0.13 -0.05 0.06 -0.04 1.67 1.52 1owaA4 ARG 41 HD2 -0.13 -0.01 0.02 -0.04 3.22 3.06 1owaA4 ARG 41 HD3 -0.30 0.02 0.01 -0.04 3.22 2.91 1owaA4 VAL 42 H -0.25 0.42 -0.23 -0.55 8.24 7.64 1owaA4 VAL 42 HA -0.16 0.01 0.43 -0.75 4.13 3.65 1owaA4 VAL 42 HB -0.12 0.20 0.18 -0.04 2.12 2.34 1owaA4 VAL 42 HG13 -0.08 -0.02 -0.04 -0.04 0.97 0.79 1owaA4 VAL 42 HG23 -0.27 -0.02 0.07 -0.04 0.95 0.69 1owaA4 ALA 43 H -0.10 0.46 -0.17 -0.55 8.40 8.04 1owaA4 ALA 43 HA -0.07 0.01 0.40 -0.75 4.34 3.92 1owaA4 ALA 43 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 1owaA4 GLU 44 H -0.09 0.44 -0.26 -0.55 8.60 8.14 1owaA4 GLU 44 HA -0.05 -0.05 0.37 -0.75 4.29 3.81 1owaA4 GLU 44 HB2 -0.10 -0.02 0.13 -0.04 2.09 2.06 1owaA4 GLU 44 HB3 -0.09 0.23 0.17 -0.04 1.99 2.27 1owaA4 GLU 44 HG2 -0.05 0.02 -0.16 -0.04 2.34 2.10 1owaA4 GLU 44 HG3 -0.04 -0.08 0.06 -0.04 2.34 2.24 1owaA4 ARG 45 H -0.09 0.40 -0.27 -0.55 8.46 7.94 1owaA4 ARG 45 HA -0.06 -0.00 0.45 -0.75 4.34 3.97 1owaA4 ARG 45 HB2 -0.08 0.25 0.19 -0.04 1.90 2.22 1owaA4 ARG 45 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.68 1owaA4 ARG 45 HG2 -0.07 -0.06 0.07 -0.04 1.67 1.56 1owaA4 ARG 45 HG3 -0.10 0.19 0.10 -0.04 1.67 1.82 1owaA4 ARG 45 HD2 -0.10 -0.04 -0.00 -0.04 3.22 3.04 1owaA4 ARG 45 HD3 -0.10 0.01 0.05 -0.04 3.22 3.13 1owaA4 GLY 46 H -0.08 0.35 -0.31 -0.55 8.43 7.84 1owaA4 GLY 46 HA2 -0.08 0.00 0.33 -0.51 4.01 3.75 1owaA4 GLY 46 HA3 -0.11 -0.01 0.35 -0.51 4.01 3.74 1owaA4 GLN 47 H -0.06 0.48 -0.92 -0.55 8.47 7.42 1owaA4 GLN 47 HA -0.06 -0.04 0.55 -0.75 4.36 4.06 1owaA4 GLN 47 HB2 -0.04 0.06 0.16 -0.04 2.15 2.29 1owaA4 GLN 47 HB3 -0.03 -0.08 -0.05 -0.04 2.02 1.82 1owaA4 GLN 47 HG2 -0.01 -0.15 0.04 -0.04 2.40 2.24 1owaA4 GLN 47 HG3 -0.03 0.45 0.11 -0.04 2.39 2.87 1owaA4 GLN 47 HE21 0.04 -0.08 0.04 -0.04 6.97 6.93 1owaA4 GLN 47 HE22 0.02 -0.05 0.03 -0.04 7.69 7.65 1owaA4 LYS 48 H -0.06 0.14 0.22 -0.55 8.42 8.16 1owaA4 LYS 48 HA -0.05 0.12 0.70 -0.75 4.32 4.33 1owaA4 LYS 48 HB2 -0.05 -0.14 0.08 -0.04 1.87 1.72 1owaA4 LYS 48 HB3 -0.07 0.15 0.13 -0.04 1.79 1.96 1owaA4 LYS 48 HG2 -0.03 0.07 0.24 -0.04 1.46 1.70 1owaA4 LYS 48 HG3 -0.03 -0.06 0.14 -0.04 1.46 1.47 1owaA4 LYS 48 HD2 -0.03 -0.10 0.12 -0.04 1.69 1.63 1owaA4 LYS 48 HD3 -0.03 0.14 0.11 -0.04 1.68 1.86 1owaA4 LYS 48 HE2 0.04 0.10 0.10 -0.04 2.99 3.19 1owaA4 LYS 48 HE3 -0.00 -0.10 0.17 -0.04 2.99 3.02 1owaA4 LEU 49 H -0.04 0.23 0.22 -0.55 8.37 8.24 1owaA4 LEU 49 HA -0.03 0.14 0.47 -0.75 4.35 4.17 1owaA4 LEU 49 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.66 1owaA4 LEU 49 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 1owaA4 LEU 49 HG -0.02 0.01 0.04 -0.04 1.64 1.62 1owaA4 LEU 49 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1owaA4 LEU 49 HD23 -0.03 0.01 0.07 -0.04 0.89 0.90 1owaA4 GLU 50 H -0.04 0.01 -0.02 -0.55 8.60 8.01 1owaA4 GLU 50 HA -0.05 0.11 0.40 -0.75 4.29 3.99 1owaA4 GLU 50 HB2 -0.04 -0.10 0.02 -0.04 2.09 1.92 1owaA4 GLU 50 HB3 -0.05 0.06 -0.07 -0.04 1.99 1.89 1owaA4 GLU 50 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 1owaA4 GLU 50 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.28 1owaA4 ASP 51 H -0.05 -0.08 -0.43 -0.55 8.40 7.28 1owaA4 ASP 51 HA -0.04 -0.08 0.35 -0.75 4.63 4.10 1owaA4 ASP 51 HB2 -0.09 0.30 -0.00 -0.04 2.71 2.88 1owaA4 ASP 51 HB3 -0.06 -0.07 0.02 -0.04 2.70 2.55 1owaA4 SER 52 H -0.04 0.07 0.12 -0.55 8.46 8.07 1owaA4 SER 52 HA -0.09 0.16 0.46 -0.75 4.49 4.27 1owaA4 SER 52 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 1owaA4 SER 52 HB3 -0.16 -0.05 0.13 -0.04 3.93 3.81 1owaA4 TYR 53 H 0.15 0.22 0.20 -0.55 8.29 8.31 1owaA4 TYR 53 HA 0.06 0.16 0.43 -0.75 4.56 4.46 1owaA4 TYR 53 HB2 0.10 -0.00 0.11 -0.04 3.06 3.22 1owaA4 TYR 53 HB3 0.09 0.03 0.06 -0.04 2.98 3.12 1owaA4 TYR 53 HD2 0.02 -0.05 0.08 -0.04 7.15 7.16 1owaA4 TYR 53 HE2 0.01 0.01 0.02 -0.04 6.85 6.86 1owaA4 HIS 54 H 0.19 0.07 -0.31 -0.55 8.41 7.82 1owaA4 HIS 54 HA 0.11 0.12 0.38 -0.75 4.63 4.48 1owaA4 HIS 54 HB2 0.09 -0.04 0.05 -0.04 3.26 3.32 1owaA4 HIS 54 HB3 0.08 0.10 -0.01 -0.04 3.20 3.33 1owaA4 HIS 54 HD2 0.11 -0.09 -0.07 -0.04 6.97 6.89 1owaA4 HIS 54 HE1 0.05 0.05 0.01 -0.04 7.75 7.82 1owaA4 LEU 55 H 0.15 0.24 -0.28 -0.55 8.37 7.94 1owaA4 LEU 55 HA 0.11 0.11 0.42 -0.75 4.35 4.23 1owaA4 LEU 55 HB2 0.08 -0.03 0.12 -0.04 1.64 1.77 1owaA4 LEU 55 HB3 0.06 0.16 0.10 -0.04 1.64 1.92 1owaA4 LEU 55 HG 0.04 -0.01 0.06 -0.04 1.64 1.69 1owaA4 LEU 55 HD13 0.03 -0.00 0.05 -0.04 0.93 0.96 1owaA4 LEU 55 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1owaA4 GLN 56 H 0.11 0.22 -0.32 -0.55 8.47 7.94 1owaA4 GLN 56 HA 0.09 0.05 0.42 -0.75 4.36 4.16 1owaA4 GLN 56 HB2 0.13 0.17 0.18 -0.04 2.15 2.60 1owaA4 GLN 56 HB3 0.09 -0.02 0.03 -0.04 2.02 2.09 1owaA4 GLN 56 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1owaA4 GLN 56 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 1owaA4 GLN 56 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.86 1owaA4 GLN 56 HE22 -0.10 0.03 -0.00 -0.04 7.69 7.57 1owaA4 VAL 57 H 0.16 0.38 -0.31 -0.55 8.24 7.92 1owaA4 VAL 57 HA 0.07 0.01 0.43 -0.75 4.13 3.88 1owaA4 VAL 57 HB 0.10 0.23 0.24 -0.04 2.12 2.64 1owaA4 VAL 57 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1owaA4 VAL 57 HG23 0.11 0.08 -0.03 -0.04 0.95 1.08 1owaA4 PHE 58 H 0.23 0.53 -0.22 -0.55 8.34 8.33 1owaA4 PHE 58 HA -0.00 0.02 0.41 -0.75 4.62 4.30 1owaA4 PHE 58 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 1owaA4 PHE 58 HB3 0.02 0.27 0.22 -0.04 3.06 3.54 1owaA4 PHE 58 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 1owaA4 PHE 58 HE2 0.06 0.13 0.02 -0.04 7.38 7.55 1owaA4 PHE 58 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.33 1owaA4 LYS 59 H 0.18 0.29 -0.39 -0.55 8.42 7.94 1owaA4 LYS 59 HA -0.04 -0.00 0.44 -0.75 4.32 3.96 1owaA4 LYS 59 HB2 0.06 0.19 0.26 -0.04 1.87 2.34 1owaA4 LYS 59 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1owaA4 LYS 59 HG2 0.13 -0.04 0.03 -0.04 1.46 1.54 1owaA4 LYS 59 HG3 0.18 0.16 0.02 -0.04 1.46 1.78 1owaA4 LYS 59 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.66 1owaA4 LYS 59 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 1owaA4 LYS 59 HE2 0.09 -0.01 -0.03 -0.04 2.99 2.99 1owaA4 LYS 59 HE3 0.08 -0.02 -0.10 -0.04 2.99 2.91 1owaA4 ARG 60 H 0.01 0.62 -0.13 -0.55 8.46 8.41 1owaA4 ARG 60 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 1owaA4 ARG 60 HB2 -0.01 0.24 0.25 -0.04 1.90 2.34 1owaA4 ARG 60 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.72 1owaA4 ARG 60 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 1owaA4 ARG 60 HG3 0.04 0.21 -0.03 -0.04 1.67 1.84 1owaA4 ARG 60 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1owaA4 ARG 60 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1owaA4 ASP 61 H -0.13 0.54 -0.20 -0.55 8.40 8.06 1owaA4 ASP 61 HA -0.10 0.00 0.42 -0.75 4.63 4.20 1owaA4 ASP 61 HB2 -0.33 0.23 0.18 -0.04 2.71 2.74 1owaA4 ASP 61 HB3 -0.19 -0.04 0.03 -0.04 2.70 2.46 1owaA4 ALA 62 H -0.28 0.42 -0.26 -0.55 8.40 7.73 1owaA4 ALA 62 HA -0.24 0.02 0.40 -0.75 4.34 3.78 1owaA4 ALA 62 HB3 -0.38 0.06 0.13 -0.04 1.41 1.18 1owaA4 ASP 63 H -0.13 0.45 -0.23 -0.55 8.40 7.95 1owaA4 ASP 63 HA -0.08 0.04 0.50 -0.75 4.63 4.33 1owaA4 ASP 63 HB2 -0.05 0.16 0.21 -0.04 2.71 2.99 1owaA4 ASP 63 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 1owaA4 ASP 64 H -0.06 0.64 -0.05 -0.55 8.40 8.39 1owaA4 ASP 64 HA 0.01 0.00 0.42 -0.75 4.63 4.30 1owaA4 ASP 64 HB2 -0.05 0.11 0.22 -0.04 2.71 2.95 1owaA4 ASP 64 HB3 0.00 -0.05 0.01 -0.04 2.70 2.63 1owaA4 LEU 65 H -0.08 0.67 -0.25 -0.55 8.37 8.16 1owaA4 LEU 65 HA -0.03 0.01 0.45 -0.75 4.35 4.02 1owaA4 LEU 65 HB2 -0.14 0.14 0.22 -0.04 1.64 1.82 1owaA4 LEU 65 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.40 1owaA4 LEU 65 HG -0.12 0.15 0.05 -0.04 1.64 1.68 1owaA4 LEU 65 HD13 -0.19 -0.05 -0.23 -0.04 0.93 0.42 1owaA4 LEU 65 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 1owaA4 GLY 66 H -0.07 0.64 -0.07 -0.55 8.43 8.38 1owaA4 GLY 66 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.88 1owaA4 GLY 66 HA3 -0.05 0.08 0.35 -0.51 4.01 3.89 1owaA4 LYS 67 H 0.01 0.61 -0.34 -0.55 8.42 8.14 1owaA4 LYS 67 HA 0.00 -0.02 0.41 -0.75 4.32 3.95 1owaA4 LYS 67 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 1owaA4 LYS 67 HB3 0.05 0.18 0.21 -0.04 1.79 2.19 1owaA4 LYS 67 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.24 1owaA4 LYS 67 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1owaA4 LYS 67 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1owaA4 LYS 67 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1owaA4 LYS 67 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.92 1owaA4 LYS 67 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1owaA4 TRP 68 H 0.21 0.57 -0.25 -0.55 7.97 7.95 1owaA4 TRP 68 HA -0.01 -0.01 0.44 -0.75 4.62 4.28 1owaA4 TRP 68 HB2 -0.01 0.04 0.16 -0.04 3.23 3.38 1owaA4 TRP 68 HB3 -0.04 0.22 0.22 -0.04 3.23 3.58 1owaA4 TRP 68 HD1 0.02 -0.00 0.04 -0.04 7.22 7.24 1owaA4 TRP 68 HE1 0.05 -0.05 -0.00 -0.04 10.20 10.16 1owaA4 TRP 68 HE3 -0.07 0.07 -0.15 -0.04 7.59 7.40 1owaA4 TRP 68 HZ2 0.10 -0.04 -0.14 -0.04 7.44 7.32 1owaA4 TRP 68 HZ3 0.21 -0.00 -0.06 -0.04 7.13 7.25 1owaA4 TRP 68 HH2 0.32 0.02 -0.04 -0.04 7.19 7.45 1owaA4 ILE 69 H 0.21 0.43 -0.18 -0.55 8.25 8.16 1owaA4 ILE 69 HA -0.26 0.02 0.46 -0.75 4.18 3.64 1owaA4 ILE 69 HB -0.00 0.17 0.16 -0.04 1.89 2.18 1owaA4 ILE 69 HG12 0.19 -0.03 0.00 -0.04 1.49 1.61 1owaA4 ILE 69 HG13 0.29 0.12 0.09 -0.04 1.21 1.68 1owaA4 ILE 69 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.78 1owaA4 ILE 69 HD13 -0.21 0.00 0.01 -0.04 0.88 0.65 1owaA4 MET 70 H -0.04 0.53 -0.18 -0.55 8.47 8.23 1owaA4 MET 70 HA -0.06 0.00 0.40 -0.75 4.52 4.10 1owaA4 MET 70 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1owaA4 MET 70 HB3 -0.04 0.20 0.17 -0.04 2.03 2.32 1owaA4 MET 70 HG2 -0.04 -0.03 -0.12 -0.04 2.63 2.40 1owaA4 MET 70 HG3 -0.03 -0.03 0.06 -0.04 2.56 2.51 1owaA4 MET 70 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1owaA4 GLU 71 H -0.16 0.46 -0.35 -0.55 8.60 8.01 1owaA4 GLU 71 HA -0.10 0.04 0.51 -0.75 4.29 3.98 1owaA4 GLU 71 HB2 -0.29 0.17 0.22 -0.04 2.09 2.14 1owaA4 GLU 71 HB3 -0.16 -0.06 0.03 -0.04 1.99 1.76 1owaA4 GLU 71 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.21 1owaA4 GLU 71 HG3 -0.06 0.28 0.06 -0.04 2.34 2.58 1owaA4 LYS 72 H -0.47 0.54 -0.01 -0.55 8.42 7.93 1owaA4 LYS 72 HA -0.27 0.02 0.43 -0.75 4.32 3.75 1owaA4 LYS 72 HB2 -0.57 0.08 0.19 -0.04 1.87 1.53 1owaA4 LYS 72 HB3 -0.35 -0.02 0.04 -0.04 1.79 1.41 1owaA4 LYS 72 HG2 -1.29 0.16 0.13 -0.04 1.46 0.43 1owaA4 LYS 72 HG3 -1.47 -0.02 0.02 -0.04 1.46 -0.05 1owaA4 LYS 72 HD2 -0.28 0.01 0.04 -0.04 1.69 1.41 1owaA4 LYS 72 HD3 -0.33 -0.04 -0.00 -0.04 1.68 1.27 1owaA4 LYS 72 HE2 -0.12 -0.02 0.02 -0.04 2.99 2.84 1owaA4 LYS 72 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.85 1owaA4 VAL 73 H -0.18 0.75 -0.16 -0.55 8.24 8.10 1owaA4 VAL 73 HA -0.07 0.05 0.49 -0.75 4.13 3.84 1owaA4 VAL 73 HB -0.07 0.02 0.07 -0.04 2.12 2.10 1owaA4 VAL 73 HG13 -0.06 -0.02 0.07 -0.04 0.97 0.91 1owaA4 VAL 73 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.80 1owaA4 ASN 74 H -0.08 0.53 -0.23 -0.55 8.53 8.20 1owaA4 ASN 74 HA 0.01 0.02 0.44 -0.75 4.76 4.48 1owaA4 ASN 74 HB2 -0.05 0.12 0.30 -0.04 2.88 3.21 1owaA4 ASN 74 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.70 1owaA4 ASN 74 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 1owaA4 ASN 74 HD22 -0.02 -0.08 -0.01 -0.04 7.74 7.58 1owaA4 ILE 75 H -0.07 0.68 -0.11 -0.55 8.25 8.20 1owaA4 ILE 75 HA -0.01 0.01 0.45 -0.75 4.18 3.87 1owaA4 ILE 75 HB -0.06 0.02 0.12 -0.04 1.89 1.93 1owaA4 ILE 75 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.31 1owaA4 ILE 75 HG13 -0.02 -0.04 0.07 -0.04 1.21 1.18 1owaA4 ILE 75 HG23 -0.10 0.04 0.13 -0.04 0.93 0.96 1owaA4 ILE 75 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1owaA4 LEU 76 H -0.05 0.35 -0.47 -0.55 8.37 7.65 1owaA4 LEU 76 HA -0.01 -0.01 0.41 -0.75 4.35 3.99 1owaA4 LEU 76 HB2 -0.05 0.10 0.17 -0.04 1.64 1.82 1owaA4 LEU 76 HB3 -0.04 0.14 0.28 -0.04 1.64 1.98 1owaA4 LEU 76 HG -0.02 -0.01 -0.13 -0.04 1.64 1.44 1owaA4 LEU 76 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1owaA4 LEU 76 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 1owaA4 THR 77 H 0.00 0.63 -0.18 -0.55 8.28 8.18 1owaA4 THR 77 HA -0.03 0.03 0.49 -0.75 4.39 4.13 1owaA4 THR 77 HB -0.01 -0.07 0.06 -0.04 4.32 4.25 1owaA4 THR 77 HG23 -0.02 0.03 0.00 -0.04 1.22 1.19 1owaA4 ASP 78 H 0.08 0.36 -0.42 -0.55 8.40 7.88 1owaA4 ASP 78 HA 0.35 -0.00 0.46 -0.75 4.63 4.68 1owaA4 ASP 78 HB2 0.04 0.22 0.29 -0.04 2.71 3.21 1owaA4 ASP 78 HB3 0.03 -0.09 0.04 -0.04 2.70 2.65 1owaA4 LYS 79 H 0.05 0.48 -0.12 -0.55 8.42 8.28 1owaA4 LYS 79 HA 0.05 -0.01 0.42 -0.75 4.32 4.03 1owaA4 LYS 79 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 1owaA4 LYS 79 HB3 0.03 -0.05 0.11 -0.04 1.79 1.85 1owaA4 LYS 79 HG2 0.02 0.26 0.12 -0.04 1.46 1.82 1owaA4 LYS 79 HG3 0.01 0.01 -0.23 -0.04 1.46 1.21 1owaA4 LYS 79 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1owaA4 LYS 79 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1owaA4 LYS 79 HE2 0.00 0.11 0.07 -0.04 2.99 3.13 1owaA4 LYS 79 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1owaA4 SER 80 H 0.04 0.14 -0.82 -0.55 8.46 7.27 1owaA4 SER 80 HA -0.03 -0.00 0.27 -0.75 4.49 3.97 1owaA4 SER 80 HB2 -0.18 0.35 0.18 -0.04 3.95 4.25 1owaA4 SER 80 HB3 -0.16 -0.07 -0.01 -0.04 3.93 3.65 1owaA4 TYR 81 H 0.15 0.37 -0.21 -0.55 8.29 8.05 1owaA4 TYR 81 HA -0.01 -0.01 0.38 -0.75 4.56 4.17 1owaA4 TYR 81 HB2 -0.01 0.13 0.18 -0.04 3.06 3.33 1owaA4 TYR 81 HB3 -0.01 -0.07 0.01 -0.04 2.98 2.87 1owaA4 TYR 81 HD2 -0.01 0.06 0.11 -0.04 7.15 7.27 1owaA4 TYR 81 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.64 1owaA4 GLU 82 H 0.13 0.19 -0.18 -0.55 8.60 8.19 1owaA4 GLU 82 HA 0.06 0.09 0.73 -0.75 4.29 4.42 1owaA4 GLU 82 HB2 0.05 -0.01 0.23 -0.04 2.09 2.32 1owaA4 GLU 82 HB3 0.03 -0.03 0.07 -0.04 1.99 2.02 1owaA4 GLU 82 HG2 0.04 0.00 -0.00 -0.04 2.34 2.33 1owaA4 GLU 82 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.33 1owaA4 ASP 83 H 0.04 0.17 0.22 -0.55 8.40 8.28 1owaA4 ASP 83 HA 0.01 0.16 0.42 -0.75 4.63 4.47 1owaA4 ASP 83 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 1owaA4 ASP 83 HB3 0.01 0.20 -0.00 -0.04 2.70 2.87 1owaA4 PRO 84 HA 0.02 0.11 0.52 -0.51 4.44 4.58 1owaA4 PRO 84 HB2 0.02 0.02 0.17 -0.04 2.28 2.45 1owaA4 PRO 84 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 1owaA4 PRO 84 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1owaA4 PRO 84 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1owaA4 PRO 84 HD2 0.01 0.07 0.10 -0.04 3.68 3.82 1owaA4 PRO 84 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 1owaA4 THR 85 H 0.02 0.41 -0.15 -0.55 8.28 8.01 1owaA4 THR 85 HA 0.01 0.09 0.57 -0.75 4.39 4.31 1owaA4 THR 85 HB 0.02 -0.03 0.04 -0.04 4.32 4.30 1owaA4 THR 85 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1owaA4 ASN 86 H 0.01 0.14 0.17 -0.55 8.53 8.31 1owaA4 ASN 86 HA 0.03 0.05 0.53 -0.75 4.76 4.63 1owaA4 ASN 86 HB2 0.02 0.13 0.09 -0.04 2.88 3.08 1owaA4 ASN 86 HB3 0.01 -0.08 0.13 -0.04 2.79 2.82 1owaA4 ASN 86 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1owaA4 ASN 86 HD22 0.00 0.35 -0.01 -0.04 7.74 8.04 1owaA4 ILE 87 H 0.04 0.25 0.25 -0.55 8.25 8.25 1owaA4 ILE 87 HA 0.01 0.18 0.64 -0.75 4.18 4.26 1owaA4 ILE 87 HB 0.02 -0.13 0.14 -0.04 1.89 1.87 1owaA4 ILE 87 HG12 0.03 0.30 -0.01 -0.04 1.49 1.76 1owaA4 ILE 87 HG13 0.04 -0.59 -0.07 -0.04 1.21 0.55 1owaA4 ILE 87 HG23 0.01 0.04 -0.32 -0.04 0.93 0.62 1owaA4 ILE 87 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 1owaA4 GLN 88 H 0.01 0.23 0.17 -0.55 8.47 8.34 1owaA4 GLN 88 HA 0.02 0.15 0.44 -0.75 4.36 4.22 1owaA4 GLN 88 HB2 0.01 -0.02 0.14 -0.04 2.15 2.25 1owaA4 GLN 88 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1owaA4 GLN 88 HG2 -0.06 0.05 0.06 -0.04 2.40 2.41 1owaA4 GLN 88 HG3 -0.02 0.00 0.10 -0.04 2.39 2.42 1owaA4 GLN 88 HE21 -0.05 0.03 0.02 -0.04 6.97 6.92 1owaA4 GLN 88 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 1owaA4 GLY 89 H 0.04 0.11 -0.13 -0.55 8.43 7.90 1owaA4 GLY 89 HA2 0.05 0.10 0.43 -0.51 4.01 4.08 1owaA4 GLY 89 HA3 0.04 0.10 0.29 -0.51 4.01 3.92 1owaA4 LYS 90 H 0.06 0.12 -0.20 -0.55 8.42 7.84 1owaA4 LYS 90 HA 0.04 0.06 0.41 -0.75 4.32 4.08 1owaA4 LYS 90 HB2 0.07 0.06 0.16 -0.04 1.87 2.12 1owaA4 LYS 90 HB3 0.06 0.05 0.02 -0.04 1.79 1.88 1owaA4 LYS 90 HG2 0.03 -0.00 0.05 -0.04 1.46 1.50 1owaA4 LYS 90 HG3 0.04 -0.12 0.06 -0.04 1.46 1.39 1owaA4 LYS 90 HD2 0.04 0.21 0.16 -0.04 1.69 2.05 1owaA4 LYS 90 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 1owaA4 LYS 90 HE2 0.03 0.02 0.13 -0.04 2.99 3.13 1owaA4 LYS 90 HE3 0.03 -0.09 0.06 -0.04 2.99 2.94 1owaA4 TYR 91 H 0.17 0.36 -0.24 -0.55 8.29 8.03 1owaA4 TYR 91 HA 0.02 0.07 0.40 -0.75 4.56 4.30 1owaA4 TYR 91 HB2 -0.01 0.09 0.11 -0.04 3.06 3.21 1owaA4 TYR 91 HB3 -0.00 0.11 0.17 -0.04 2.98 3.22 1owaA4 TYR 91 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.01 1owaA4 TYR 91 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.72 1owaA4 GLN 92 H 0.16 0.46 -0.22 -0.55 8.47 8.32 1owaA4 GLN 92 HA 0.08 0.01 0.44 -0.75 4.36 4.13 1owaA4 GLN 92 HB2 0.07 0.19 0.22 -0.04 2.15 2.58 1owaA4 GLN 92 HB3 0.06 -0.06 0.04 -0.04 2.02 2.02 1owaA4 GLN 92 HG2 0.11 -0.05 0.05 -0.04 2.40 2.48 1owaA4 GLN 92 HG3 0.14 0.26 0.11 -0.04 2.39 2.86 1owaA4 GLN 92 HE21 0.06 0.01 -0.01 -0.04 6.97 6.98 1owaA4 GLN 92 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1owaA4 LYS 93 H 0.04 0.46 -0.21 -0.55 8.42 8.16 1owaA4 LYS 93 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 1owaA4 LYS 93 HB2 0.02 0.23 0.17 -0.04 1.87 2.25 1owaA4 LYS 93 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1owaA4 LYS 93 HG2 0.02 0.18 0.09 -0.04 1.46 1.72 1owaA4 LYS 93 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1owaA4 LYS 93 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1owaA4 LYS 93 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 1owaA4 LYS 93 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1owaA4 LYS 93 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1owaA4 HIS 94 H 0.04 0.43 -0.28 -0.55 8.41 8.05 1owaA4 HIS 94 HA -0.06 0.02 0.40 -0.75 4.63 4.23 1owaA4 HIS 94 HB2 -0.11 0.04 0.12 -0.04 3.26 3.27 1owaA4 HIS 94 HB3 -0.33 0.23 0.21 -0.04 3.20 3.27 1owaA4 HIS 94 HD2 -0.05 0.04 0.05 -0.04 6.97 6.97 1owaA4 HIS 94 HE1 -0.06 -0.03 -0.08 -0.04 7.75 7.54 1owaA4 GLN 95 H -0.06 0.49 -0.09 -0.55 8.47 8.26 1owaA4 GLN 95 HA 0.07 0.04 0.44 -0.75 4.36 4.16 1owaA4 GLN 95 HB2 -0.02 0.12 0.20 -0.04 2.15 2.41 1owaA4 GLN 95 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1owaA4 GLN 95 HG2 -0.11 -0.03 0.04 -0.04 2.40 2.26 1owaA4 GLN 95 HG3 -0.48 0.14 0.08 -0.04 2.39 2.08 1owaA4 GLN 95 HE21 0.17 -0.01 -0.00 -0.04 6.97 7.08 1owaA4 GLN 95 HE22 0.07 -0.01 0.01 -0.04 7.69 7.71 1owaA4 SER 96 H 0.02 0.64 -0.13 -0.55 8.46 8.45 1owaA4 SER 96 HA 0.05 0.01 0.49 -0.75 4.49 4.28 1owaA4 SER 96 HB2 0.04 0.03 0.12 -0.04 3.95 4.09 1owaA4 SER 96 HB3 0.03 0.11 0.19 -0.04 3.93 4.23 1owaA4 LEU 97 H 0.02 0.78 -0.10 -0.55 8.37 8.52 1owaA4 LEU 97 HA 0.20 -0.05 0.41 -0.75 4.35 4.16 1owaA4 LEU 97 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.67 1owaA4 LEU 97 HB3 -0.08 0.21 0.20 -0.04 1.64 1.93 1owaA4 LEU 97 HG 0.03 0.01 -0.17 -0.04 1.64 1.46 1owaA4 LEU 97 HD13 0.26 -0.04 0.07 -0.04 0.93 1.17 1owaA4 LEU 97 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 1owaA4 GLU 98 H 0.03 0.28 -0.82 -0.55 8.60 7.55 1owaA4 GLU 98 HA -0.01 0.02 0.47 -0.75 4.29 4.02 1owaA4 GLU 98 HB2 0.04 0.04 0.17 -0.04 2.09 2.29 1owaA4 GLU 98 HB3 0.03 0.33 0.28 -0.04 1.99 2.58 1owaA4 GLU 98 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 1owaA4 GLU 98 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1owaA4 ALA 99 H 0.04 0.46 -0.01 -0.55 8.40 8.34 1owaA4 ALA 99 HA -0.01 0.04 0.50 -0.75 4.34 4.12 1owaA4 ALA 99 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1owaA4 GLU 100 H 0.13 0.69 -0.09 -0.55 8.60 8.79 1owaA4 GLU 100 HA 0.10 -0.00 0.40 -0.75 4.29 4.03 1owaA4 GLU 100 HB2 0.55 0.07 0.20 -0.04 2.09 2.87 1owaA4 GLU 100 HB3 1.19 -0.04 0.02 -0.04 1.99 3.11 1owaA4 GLU 100 HG2 0.21 0.23 -0.01 -0.04 2.34 2.72 1owaA4 GLU 100 HG3 0.32 -0.03 -0.11 -0.04 2.34 2.48 1owaA4 VAL 101 H 0.14 0.61 -0.27 -0.55 8.24 8.17 1owaA4 VAL 101 HA -0.28 0.01 0.46 -0.75 4.13 3.58 1owaA4 VAL 101 HB -0.13 0.12 0.19 -0.04 2.12 2.27 1owaA4 VAL 101 HG13 -0.77 -0.03 -0.03 -0.04 0.97 0.10 1owaA4 VAL 101 HG23 0.33 -0.00 0.07 -0.04 0.95 1.31 1owaA4 GLN 102 H -0.14 0.44 -0.14 -0.55 8.47 8.09 1owaA4 GLN 102 HA -0.26 0.01 0.41 -0.75 4.36 3.77 1owaA4 GLN 102 HB2 -0.12 0.04 0.16 -0.04 2.15 2.19 1owaA4 GLN 102 HB3 -0.09 0.12 0.19 -0.04 2.02 2.20 1owaA4 GLN 102 HG2 -0.09 -0.02 -0.15 -0.04 2.40 2.09 1owaA4 GLN 102 HG3 -0.12 -0.04 0.06 -0.04 2.39 2.26 1owaA4 GLN 102 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.84 1owaA4 GLN 102 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1owaA4 THR 103 H -0.12 0.67 -0.21 -0.55 8.28 8.07 1owaA4 THR 103 HA -0.09 0.01 0.49 -0.75 4.39 4.05 1owaA4 THR 103 HB -0.07 -0.07 -0.00 -0.04 4.32 4.14 1owaA4 THR 103 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.17 1owaA4 LYS 104 H -0.30 0.88 0.02 -0.55 8.42 8.46 1owaA4 LYS 104 HA -0.20 -0.01 0.44 -0.75 4.32 3.80 1owaA4 LYS 104 HB2 -1.06 0.02 0.16 -0.04 1.87 0.95 1owaA4 LYS 104 HB3 -0.26 0.10 0.19 -0.04 1.79 1.77 1owaA4 LYS 104 HG2 0.07 -0.03 -0.16 -0.04 1.46 1.29 1owaA4 LYS 104 HG3 -0.28 -0.05 0.08 -0.04 1.46 1.17 1owaA4 LYS 104 HD2 -0.92 -0.01 0.04 -0.04 1.69 0.75 1owaA4 LYS 104 HD3 -0.58 0.01 -0.01 -0.04 1.68 1.06 1owaA4 LYS 104 HE2 -0.35 -0.07 -0.00 -0.04 2.99 2.52 1owaA4 LYS 104 HE3 -0.07 0.27 0.18 -0.04 2.99 3.33 1owaA4 SER 105 H -0.23 0.64 -0.25 -0.55 8.46 8.07 1owaA4 SER 105 HA 0.24 0.01 0.40 -0.75 4.49 4.39 1owaA4 SER 105 HB2 -0.80 0.10 0.12 -0.04 3.95 3.32 1owaA4 SER 105 HB3 -0.28 0.15 0.13 -0.04 3.93 3.89 1owaA4 ARG 106 H -0.10 0.48 -0.30 -0.55 8.46 7.99 1owaA4 ARG 106 HA -0.04 0.02 0.50 -0.75 4.34 4.07 1owaA4 ARG 106 HB2 -0.06 0.23 0.23 -0.04 1.90 2.26 1owaA4 ARG 106 HB3 -0.04 -0.08 0.08 -0.04 1.80 1.73 1owaA4 ARG 106 HG2 -0.09 0.24 0.16 -0.04 1.67 1.94 1owaA4 ARG 106 HG3 -0.06 -0.03 0.07 -0.04 1.67 1.62 1owaA4 ARG 106 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.16 1owaA4 ARG 106 HD3 -0.05 -0.05 0.04 -0.04 3.22 3.12 1owaA4 LEU 107 H -0.04 0.50 -0.22 -0.55 8.37 8.06 1owaA4 LEU 107 HA -0.03 -0.02 0.41 -0.75 4.35 3.96 1owaA4 LEU 107 HB2 -0.05 0.30 0.19 -0.04 1.64 2.03 1owaA4 LEU 107 HB3 -0.06 -0.07 0.08 -0.04 1.64 1.55 1owaA4 LEU 107 HG -0.07 0.22 0.08 -0.04 1.64 1.84 1owaA4 LEU 107 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1owaA4 LEU 107 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 1owaA4 MET 108 H 0.04 0.30 -0.70 -0.55 8.47 7.56 1owaA4 MET 108 HA 0.02 0.01 0.48 -0.75 4.52 4.27 1owaA4 MET 108 HB2 0.11 0.35 0.24 -0.04 2.15 2.81 1owaA4 MET 108 HB3 0.11 -0.09 0.08 -0.04 2.03 2.10 1owaA4 MET 108 HG2 0.31 0.25 0.10 -0.04 2.63 3.25 1owaA4 MET 108 HG3 0.56 -0.05 0.03 -0.04 2.56 3.06 1owaA4 MET 108 HE3 -0.00 -0.00 0.07 -0.04 2.10 2.12 1owaA4 SER 109 H 0.01 0.36 -0.15 -0.55 8.46 8.13 1owaA4 SER 109 HA 0.02 0.01 0.46 -0.75 4.49 4.22 1owaA4 SER 109 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 1owaA4 SER 109 HB3 -0.01 0.17 0.30 -0.04 3.93 4.35 1owaA4 GLU 110 H 0.00 0.90 0.07 -0.55 8.60 9.02 1owaA4 GLU 110 HA 0.01 0.01 0.41 -0.75 4.29 3.97 1owaA4 GLU 110 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 1owaA4 GLU 110 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 1owaA4 GLU 110 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 1owaA4 GLU 110 HG3 -0.01 0.09 -0.01 -0.04 2.34 2.37 1owaA4 LEU 111 H 0.02 0.57 -0.41 -0.55 8.37 8.00 1owaA4 LEU 111 HA 0.08 -0.04 0.41 -0.75 4.35 4.05 1owaA4 LEU 111 HB2 -0.05 0.12 0.16 -0.04 1.64 1.83 1owaA4 LEU 111 HB3 0.03 0.17 0.25 -0.04 1.64 2.05 1owaA4 LEU 111 HG 0.19 -0.04 -0.14 -0.04 1.64 1.62 1owaA4 LEU 111 HD13 -0.65 -0.03 0.04 -0.04 0.93 0.25 1owaA4 LEU 111 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1owaA4 GLU 112 H 0.06 0.56 -0.25 -0.55 8.60 8.42 1owaA4 GLU 112 HA 0.09 0.01 0.47 -0.75 4.29 4.11 1owaA4 GLU 112 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 1owaA4 GLU 112 HB3 0.03 0.16 0.20 -0.04 1.99 2.34 1owaA4 GLU 112 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 1owaA4 GLU 112 HG3 0.02 -0.04 0.05 -0.04 2.34 2.32 1owaA4 LYS 113 H 0.03 0.51 -0.14 -0.55 8.42 8.27 1owaA4 LYS 113 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1owaA4 LYS 113 HB2 0.02 0.14 0.20 -0.04 1.87 2.18 1owaA4 LYS 113 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1owaA4 LYS 113 HG2 0.01 0.25 0.09 -0.04 1.46 1.76 1owaA4 LYS 113 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.32 1owaA4 LYS 113 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1owaA4 LYS 113 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1owaA4 LYS 113 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1owaA4 LYS 113 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1owaA4 THR 114 H 0.07 0.55 -0.39 -0.55 8.28 7.96 1owaA4 THR 114 HA 0.03 -0.02 0.38 -0.75 4.39 4.03 1owaA4 THR 114 HB 0.33 0.27 0.18 -0.04 4.32 5.06 1owaA4 THR 114 HG23 0.22 -0.04 -0.04 -0.04 1.22 1.32 1owaA4 ARG 115 H 0.03 0.41 -0.34 -0.55 8.46 8.01 1owaA4 ARG 115 HA -0.27 -0.05 0.37 -0.75 4.34 3.63 1owaA4 ARG 115 HB2 -0.08 -0.03 0.13 -0.04 1.90 1.88 1owaA4 ARG 115 HB3 -0.05 0.21 0.14 -0.04 1.80 2.06 1owaA4 ARG 115 HG2 -0.09 0.04 -0.30 -0.04 1.67 1.28 1owaA4 ARG 115 HG3 -0.10 -0.11 -0.04 -0.04 1.67 1.37 1owaA4 ARG 115 HD2 -0.08 0.04 -0.05 -0.04 3.22 3.09 1owaA4 ARG 115 HD3 -0.13 0.01 -0.09 -0.04 3.22 2.97 1owaA4 GLU 116 H -0.05 0.31 -0.28 -0.55 8.60 8.03 1owaA4 GLU 116 HA -0.07 0.09 0.30 -0.75 4.29 3.85 1owaA4 GLU 116 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.02 1owaA4 GLU 116 HB3 -0.02 0.13 0.10 -0.04 1.99 2.16 1owaA4 GLU 116 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.12 1owaA4 GLU 116 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1owaA4 GLU 117 H -0.05 0.36 -0.36 -0.55 8.60 8.01 1owaA4 GLU 117 HA -0.01 -0.03 0.34 -0.75 4.29 3.84 1owaA4 GLU 117 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 1owaA4 GLU 117 HB3 -0.02 0.21 0.19 -0.04 1.99 2.32 1owaA4 GLU 117 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.08 1owaA4 GLU 117 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1owaA4 ARG 118 H -0.18 0.45 -0.39 -0.55 8.46 7.78 1owaA4 ARG 118 HA -0.03 0.08 0.87 -0.75 4.34 4.50 1owaA4 ARG 118 HB2 -0.46 0.08 0.18 -0.04 1.90 1.66 1owaA4 ARG 118 HB3 -0.56 -0.11 0.05 -0.04 1.80 1.14 1owaA4 ARG 118 HG2 0.09 -0.01 -0.04 -0.04 1.67 1.67 1owaA4 ARG 118 HG3 -0.03 0.07 -0.11 -0.04 1.67 1.56 1owaA4 ARG 118 HD2 0.12 -0.06 -0.12 -0.04 3.22 3.13 1owaA4 ARG 118 HD3 -0.06 0.04 -0.05 -0.04 3.22 3.11 1owaA4 PHE 119 H 0.14 0.20 0.08 -0.55 8.34 8.21 1owaA4 PHE 119 HA 0.01 0.04 0.38 -0.75 4.62 4.30 1owaA4 PHE 119 HB2 0.01 0.06 0.10 -0.04 3.15 3.28 1owaA4 PHE 119 HB3 0.01 0.01 0.09 -0.04 3.06 3.13 1owaA4 PHE 119 HD2 0.01 0.09 -0.04 -0.04 7.28 7.29 1owaA4 PHE 119 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 1owaA4 PHE 119 HZ -0.03 -0.06 0.02 -0.04 7.32 7.21 1owaA4 THR 120 H -0.09 -0.09 0.38 -0.55 8.28 7.93 1owaA4 THR 120 HA -0.04 0.15 0.48 -0.75 4.39 4.22 1owaA4 THR 120 HB 0.09 0.08 -0.16 -0.04 4.32 4.29 1owaA4 THR 120 HG23 0.20 0.02 -0.09 -0.04 1.22 1.32 1owaA4 MET 121 H -0.89 0.32 0.31 -0.55 8.47 7.67 1owaA4 MET 121 HA -0.22 -0.06 0.40 -0.75 4.52 3.88 1owaA4 MET 121 HB2 0.10 0.18 -0.21 -0.04 2.15 2.18 1owaA4 MET 121 HB3 -0.12 -0.21 0.15 -0.04 2.03 1.80 1owaA4 MET 121 HG2 -0.32 0.40 0.07 -0.04 2.63 2.74 1owaA4 MET 121 HG3 -0.27 -0.06 0.02 -0.04 2.56 2.21 1owaA4 MET 121 HE3 -0.31 -0.02 0.05 -0.04 2.10 1.78 1owaA4 GLY 122 H -0.10 0.04 0.17 -0.55 8.43 7.98 1owaA4 GLY 122 HA2 -0.02 0.24 0.67 -0.51 4.01 4.38 1owaA4 GLY 122 HA3 -0.11 -0.07 0.38 -0.51 4.01 3.70 1owaA4 HIS 123 H 0.16 0.21 0.19 -0.55 8.41 8.43 1owaA4 HIS 123 HA -0.32 0.21 0.46 -0.75 4.63 4.23 1owaA4 HIS 123 HB2 0.02 0.05 0.08 -0.04 3.26 3.37 1owaA4 HIS 123 HB3 -0.02 0.10 0.15 -0.04 3.20 3.38 1owaA4 HIS 123 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.89 1owaA4 HIS 123 HE1 -0.04 0.07 0.05 -0.04 7.75 7.78 1owaA4 SER 124 H -0.92 0.10 -0.02 -0.55 8.46 7.08 1owaA4 SER 124 HA -0.26 0.18 0.59 -0.75 4.49 4.24 1owaA4 SER 124 HB2 -0.22 0.06 0.06 -0.04 3.95 3.82 1owaA4 SER 124 HB3 -0.60 0.06 0.11 -0.04 3.93 3.45 1owaA4 ALA 125 H -0.27 0.01 -0.23 -0.55 8.40 7.36 1owaA4 ALA 125 HA -0.08 0.06 0.37 -0.75 4.34 3.94 1owaA4 ALA 125 HB3 -0.13 0.01 0.11 -0.04 1.41 1.37 1owaA4 HIS 126 H -0.22 0.18 -0.88 -0.55 8.41 6.94 1owaA4 HIS 126 HA -0.05 0.05 0.41 -0.75 4.63 4.29 1owaA4 HIS 126 HB2 -0.01 0.27 0.17 -0.04 3.26 3.65 1owaA4 HIS 126 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.11 1owaA4 HIS 126 HD2 -0.06 -0.16 -0.10 -0.04 6.97 6.61 1owaA4 HIS 126 HE1 0.04 -0.04 -0.12 -0.04 7.75 7.60 1owaA4 GLU 127 H 0.01 0.32 -0.15 -0.55 8.60 8.23 1owaA4 GLU 127 HA 0.01 0.05 0.42 -0.75 4.29 4.01 1owaA4 GLU 127 HB2 -0.05 0.17 0.21 -0.04 2.09 2.38 1owaA4 GLU 127 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 1owaA4 GLU 127 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1owaA4 GLU 127 HG3 0.01 0.08 0.14 -0.04 2.34 2.54 1owaA4 GLU 128 H -0.06 0.34 -0.18 -0.55 8.60 8.15 1owaA4 GLU 128 HA -0.19 0.05 0.42 -0.75 4.29 3.81 1owaA4 GLU 128 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 1owaA4 GLU 128 HB3 -0.04 0.08 0.13 -0.04 1.99 2.12 1owaA4 GLU 128 HG2 -0.16 0.01 -0.22 -0.04 2.34 1.93 1owaA4 GLU 128 HG3 -0.17 -0.01 0.03 -0.04 2.34 2.15 1owaA4 THR 129 H -0.00 0.61 -0.12 -0.55 8.28 8.21 1owaA4 THR 129 HA 0.25 0.01 0.45 -0.75 4.39 4.34 1owaA4 THR 129 HB 0.08 0.11 0.16 -0.04 4.32 4.63 1owaA4 THR 129 HG23 0.32 -0.01 -0.05 -0.04 1.22 1.43 1owaA4 LYS 130 H 0.01 0.62 -0.15 -0.55 8.42 8.34 1owaA4 LYS 130 HA 0.04 0.01 0.42 -0.75 4.32 4.03 1owaA4 LYS 130 HB2 0.00 0.13 0.18 -0.04 1.87 2.14 1owaA4 LYS 130 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 1owaA4 LYS 130 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1owaA4 LYS 130 HG3 0.03 0.29 0.11 -0.04 1.46 1.85 1owaA4 LYS 130 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 1owaA4 LYS 130 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1owaA4 LYS 130 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1owaA4 LYS 130 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1owaA4 ALA 131 H -0.07 0.47 -0.27 -0.55 8.40 7.98 1owaA4 ALA 131 HA 0.01 0.01 0.47 -0.75 4.34 4.07 1owaA4 ALA 131 HB3 -0.10 0.05 0.10 -0.04 1.41 1.43 1owaA4 HIS 132 H -0.16 0.49 -0.15 -0.55 8.41 8.05 1owaA4 HIS 132 HA -0.00 0.01 0.43 -0.75 4.63 4.31 1owaA4 HIS 132 HB2 0.05 0.15 0.22 -0.04 3.26 3.65 1owaA4 HIS 132 HB3 -0.03 -0.05 0.05 -0.04 3.20 3.12 1owaA4 HIS 132 HD2 0.17 -0.05 -0.08 -0.04 6.97 6.97 1owaA4 HIS 132 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1owaA4 ILE 133 H 0.11 0.56 -0.11 -0.55 8.25 8.26 1owaA4 ILE 133 HA 0.01 0.03 0.48 -0.75 4.18 3.95 1owaA4 ILE 133 HB 0.08 0.03 0.10 -0.04 1.89 2.06 1owaA4 ILE 133 HG12 0.06 -0.00 -0.11 -0.04 1.49 1.40 1owaA4 ILE 133 HG13 0.07 -0.06 0.08 -0.04 1.21 1.25 1owaA4 ILE 133 HG23 0.05 0.03 0.10 -0.04 0.93 1.07 1owaA4 ILE 133 HD13 0.06 -0.00 0.00 -0.04 0.88 0.90 1owaA4 GLU 134 H 0.05 0.53 -0.14 -0.55 8.60 8.50 1owaA4 GLU 134 HA 0.02 0.01 0.45 -0.75 4.29 4.02 1owaA4 GLU 134 HB2 0.07 0.08 0.22 -0.04 2.09 2.42 1owaA4 GLU 134 HB3 0.14 -0.07 0.03 -0.04 1.99 2.05 1owaA4 GLU 134 HG2 0.04 -0.07 0.05 -0.04 2.34 2.32 1owaA4 GLU 134 HG3 0.04 0.23 0.15 -0.04 2.34 2.72 1owaA4 GLU 135 H 0.08 0.69 -0.12 -0.55 8.60 8.70 1owaA4 GLU 135 HA 0.18 0.00 0.43 -0.75 4.29 4.15 1owaA4 GLU 135 HB2 0.06 0.06 0.14 -0.04 2.09 2.31 1owaA4 GLU 135 HB3 0.04 0.12 0.15 -0.04 1.99 2.26 1owaA4 GLU 135 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.32 1owaA4 GLU 135 HG3 0.00 -0.04 -0.18 -0.04 2.34 2.08 1owaA4 LEU 136 H -0.04 0.42 -0.27 -0.55 8.37 7.92 1owaA4 LEU 136 HA -0.26 0.01 0.43 -0.75 4.35 3.77 1owaA4 LEU 136 HB2 -0.22 0.20 0.19 -0.04 1.64 1.77 1owaA4 LEU 136 HB3 -0.84 -0.04 -0.04 -0.04 1.64 0.69 1owaA4 LEU 136 HG -0.36 -0.05 -0.01 -0.04 1.64 1.18 1owaA4 LEU 136 HD13 -0.11 0.06 0.08 -0.04 0.93 0.92 1owaA4 LEU 136 HD23 -0.34 -0.01 -0.04 -0.04 0.89 0.46 1owaA4 ARG 137 H -0.03 0.44 -0.23 -0.55 8.46 8.09 1owaA4 ARG 137 HA 0.46 0.01 0.43 -0.75 4.34 4.49 1owaA4 ARG 137 HB2 -0.09 0.19 0.20 -0.04 1.90 2.17 1owaA4 ARG 137 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 1owaA4 ARG 137 HG2 0.28 -0.06 0.05 -0.04 1.67 1.90 1owaA4 ARG 137 HG3 0.12 0.27 0.12 -0.04 1.67 2.13 1owaA4 ARG 137 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 1owaA4 ARG 137 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 1owaA4 HIS 138 H 0.02 0.46 -0.22 -0.55 8.41 8.13 1owaA4 HIS 138 HA 0.07 0.02 0.46 -0.75 4.63 4.43 1owaA4 HIS 138 HB2 0.01 0.18 0.19 -0.04 3.26 3.61 1owaA4 HIS 138 HB3 0.03 -0.05 0.04 -0.04 3.20 3.17 1owaA4 HIS 138 HD2 0.03 -0.03 0.03 -0.04 6.97 6.96 1owaA4 HIS 138 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 1owaA4 LEU 139 H 0.06 0.47 -0.17 -0.55 8.37 8.19 1owaA4 LEU 139 HA 0.06 0.02 0.46 -0.75 4.35 4.14 1owaA4 LEU 139 HB2 -0.14 0.13 0.20 -0.04 1.64 1.79 1owaA4 LEU 139 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1owaA4 LEU 139 HG 0.01 0.23 0.10 -0.04 1.64 1.94 1owaA4 LEU 139 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1owaA4 LEU 139 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1owaA4 TRP 140 H 0.12 0.60 -0.17 -0.55 7.97 7.98 1owaA4 TRP 140 HA 0.13 -0.00 0.41 -0.75 4.62 4.39 1owaA4 TRP 140 HB2 0.02 0.17 0.22 -0.04 3.23 3.60 1owaA4 TRP 140 HB3 0.03 -0.04 -0.04 -0.04 3.23 3.14 1owaA4 TRP 140 HD1 0.27 -0.05 0.05 -0.04 7.22 7.45 1owaA4 TRP 140 HE1 -0.42 -0.02 0.01 -0.04 10.20 9.73 1owaA4 TRP 140 HE3 -0.04 -0.01 -0.06 -0.04 7.59 7.45 1owaA4 TRP 140 HZ2 -0.50 -0.08 -0.07 -0.04 7.44 6.75 1owaA4 TRP 140 HZ3 -0.07 0.00 -0.04 -0.04 7.13 6.98 1owaA4 TRP 140 HH2 -0.17 0.00 -0.27 -0.04 7.19 6.71 1owaA4 ASP 141 H 0.23 0.48 -0.23 -0.55 8.40 8.33 1owaA4 ASP 141 HA 0.11 0.02 0.43 -0.75 4.63 4.43 1owaA4 ASP 141 HB2 0.10 0.05 0.15 -0.04 2.71 2.97 1owaA4 ASP 141 HB3 0.12 0.16 0.19 -0.04 2.70 3.13 1owaA4 LEU 142 H 0.12 0.47 -0.12 -0.55 8.37 8.29 1owaA4 LEU 142 HA 0.06 0.02 0.44 -0.75 4.35 4.12 1owaA4 LEU 142 HB2 0.07 0.13 0.18 -0.04 1.64 1.97 1owaA4 LEU 142 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 1owaA4 LEU 142 HG 0.08 0.10 0.10 -0.04 1.64 1.89 1owaA4 LEU 142 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1owaA4 LEU 142 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 1owaA4 LEU 143 H 0.13 0.57 -0.20 -0.55 8.37 8.33 1owaA4 LEU 143 HA 0.05 0.02 0.43 -0.75 4.35 4.10 1owaA4 LEU 143 HB2 0.28 0.11 0.18 -0.04 1.64 2.17 1owaA4 LEU 143 HB3 0.13 -0.06 0.01 -0.04 1.64 1.68 1owaA4 LEU 143 HG 0.09 0.21 0.07 -0.04 1.64 1.96 1owaA4 LEU 143 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.94 1owaA4 LEU 143 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1owaA4 LEU 144 H 0.13 0.66 -0.18 -0.55 8.37 8.44 1owaA4 LEU 144 HA 0.03 0.00 0.45 -0.75 4.35 4.08 1owaA4 LEU 144 HB2 0.06 0.18 0.26 -0.04 1.64 2.11 1owaA4 LEU 144 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1owaA4 LEU 144 HG 0.11 0.37 0.05 -0.04 1.64 2.14 1owaA4 LEU 144 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1owaA4 LEU 144 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.81 1owaA4 GLU 145 H 0.05 0.59 -0.09 -0.55 8.60 8.60 1owaA4 GLU 145 HA 0.03 0.01 0.42 -0.75 4.29 4.00 1owaA4 GLU 145 HB2 0.04 0.18 0.18 -0.04 2.09 2.45 1owaA4 GLU 145 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1owaA4 GLU 145 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1owaA4 GLU 145 HG3 0.04 0.14 0.10 -0.04 2.34 2.59 1owaA4 LEU 146 H 0.03 0.44 -0.36 -0.55 8.37 7.94 1owaA4 LEU 146 HA 0.02 0.01 0.42 -0.75 4.35 4.04 1owaA4 LEU 146 HB2 0.02 0.03 0.29 -0.04 1.64 1.94 1owaA4 LEU 146 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.57 1owaA4 LEU 146 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1owaA4 LEU 146 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1owaA4 LEU 146 HD23 0.02 -0.03 0.01 -0.04 0.89 0.84 1owaA4 THR 147 H 0.01 0.69 -0.13 -0.55 8.28 8.30 1owaA4 THR 147 HA -0.04 0.00 0.49 -0.75 4.39 4.08 1owaA4 THR 147 HB -0.07 0.12 0.23 -0.04 4.32 4.55 1owaA4 THR 147 HG23 -0.66 -0.03 -0.01 -0.04 1.22 0.48 1owaA4 LEU 148 H 0.03 0.76 -0.06 -0.55 8.37 8.55 1owaA4 LEU 148 HA 0.11 -0.02 0.42 -0.75 4.35 4.10 1owaA4 LEU 148 HB2 0.04 0.15 0.23 -0.04 1.64 2.01 1owaA4 LEU 148 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 1owaA4 LEU 148 HG 0.04 0.19 0.05 -0.04 1.64 1.87 1owaA4 LEU 148 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.82 1owaA4 LEU 148 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1owaA4 GLU 149 H 0.04 0.59 -0.29 -0.55 8.60 8.39 1owaA4 GLU 149 HA 0.03 -0.01 0.42 -0.75 4.29 3.97 1owaA4 GLU 149 HB2 0.03 0.20 0.24 -0.04 2.09 2.52 1owaA4 GLU 149 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1owaA4 GLU 149 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 1owaA4 GLU 149 HG3 0.03 0.36 0.02 -0.04 2.34 2.71 1owaA4 LYS 150 H 0.06 0.51 -0.11 -0.55 8.42 8.33 1owaA4 LYS 150 HA 0.05 0.06 0.48 -0.75 4.32 4.15 1owaA4 LYS 150 HB2 0.07 -0.06 0.02 -0.04 1.87 1.86 1owaA4 LYS 150 HB3 0.05 0.03 0.11 -0.04 1.79 1.94 1owaA4 LYS 150 HG2 0.09 0.17 0.31 -0.04 1.46 1.99 1owaA4 LYS 150 HG3 0.26 -0.02 0.01 -0.04 1.46 1.67 1owaA4 LYS 150 HD2 0.05 -0.07 0.04 -0.04 1.69 1.67 1owaA4 LYS 150 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.65 1owaA4 LYS 150 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1owaA4 LYS 150 HE3 -0.01 0.03 -0.14 -0.04 2.99 2.82 1owaA4 GLY 151 H 0.14 0.61 -0.12 -0.55 8.43 8.52 1owaA4 GLY 151 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1owaA4 GLY 151 HA3 0.03 0.06 0.31 -0.51 4.01 3.89 1owaA4 ASP 152 H 0.05 0.55 -0.25 -0.55 8.40 8.20 1owaA4 ASP 152 HA 0.02 -0.01 0.42 -0.75 4.63 4.31 1owaA4 ASP 152 HB2 0.03 0.02 0.14 -0.04 2.71 2.85 1owaA4 ASP 152 HB3 0.03 0.14 0.18 -0.04 2.70 3.00 1owaA4 GLN 153 H 0.03 0.37 -0.15 -0.55 8.47 8.18 1owaA4 GLN 153 HA 0.02 0.04 0.47 -0.75 4.36 4.14 1owaA4 GLN 153 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 1owaA4 GLN 153 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1owaA4 GLN 153 HG2 0.02 0.00 -0.10 -0.04 2.40 2.28 1owaA4 GLN 153 HG3 0.02 -0.05 0.11 -0.04 2.39 2.42 1owaA4 GLN 153 HE21 0.02 -0.05 0.03 -0.04 6.97 6.93 1owaA4 GLN 153 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 1owaA4 LEU 154 H 0.04 0.31 -0.46 -0.55 8.37 7.72 1owaA4 LEU 154 HA 0.05 -0.06 0.39 -0.75 4.35 3.98 1owaA4 LEU 154 HB2 0.06 0.08 0.21 -0.04 1.64 1.96 1owaA4 LEU 154 HB3 0.14 -0.08 -0.03 -0.04 1.64 1.63 1owaA4 LEU 154 HG 0.14 -0.10 -0.08 -0.04 1.64 1.56 1owaA4 LEU 154 HD13 0.16 -0.03 0.06 -0.04 0.93 1.07 1owaA4 LEU 154 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1owaA4 LEU 155 H 0.03 0.29 -0.50 -0.55 8.37 7.65 1owaA4 LEU 155 HA 0.01 -0.12 0.43 -0.75 4.35 3.92 1owaA4 LEU 155 HB2 0.01 0.19 0.15 -0.04 1.64 1.96 1owaA4 LEU 155 HB3 0.01 -0.15 0.03 -0.04 1.64 1.49 1owaA4 LEU 155 HG 0.02 0.33 0.19 -0.04 1.64 2.14 1owaA4 LEU 155 HD13 0.01 -0.06 0.03 -0.04 0.93 0.88 1owaA4 LEU 155 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 1owaA4 ARG 156 H -0.02 -0.01 0.11 -0.55 8.46 7.99 1owaA4 ARG 156 HA -0.02 -0.03 0.22 -0.75 4.34 3.75 1owaA4 ARG 156 HB2 -0.00 0.31 -0.16 -0.04 1.90 2.01 1owaA4 ARG 156 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.80 1owaA4 ARG 156 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1owaA4 ARG 156 HG3 -0.00 -0.05 -0.15 -0.04 1.67 1.42 1owaA4 ARG 156 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.17 1owaA4 ARG 156 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15