============================================================================= 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 -39.259 45.217 41.283 -99.200 -91.000 TYR 35 0.840 6.367 34.707 22.160 -99.200 -91.000 PHE 38 1.000 3.022 29.515 26.791 -99.200 -91.000 TYR 53 0.840 5.743 13.441 2.538 -99.200 -91.000 HIS 54 0.900 5.843 9.666 1.089 -99.200 -91.000 PHE 58 1.000 -3.004 3.678 2.729 -99.200 -91.000 TRP 68 1.040 -13.537 8.787 -8.262 -99.200 -91.000 TRP6 68 1.020 -14.665 6.802 -8.836 -99.200 -91.000 TYR 81 0.840 -32.201 15.174 -4.823 -99.200 -91.000 TYR 91 0.840 -21.633 9.657 -23.793 -99.200 -91.000 HIS 94 0.900 -20.077 6.847 -18.312 -99.200 -91.000 PHE 119 1.000 9.679 5.044 6.447 -99.200 -91.000 HIS 123 0.900 6.489 -7.326 9.665 -99.200 -91.000 HIS 126 0.900 1.081 -5.884 4.162 -99.200 -91.000 HIS 132 0.900 -9.472 2.184 4.068 -99.200 -91.000 HIS 138 0.900 -18.160 -5.838 -2.872 -99.200 -91.000 TRP 140 1.040 -13.292 3.136 -7.424 -99.200 -91.000 TRP6 140 1.020 -12.474 2.596 -9.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owaA1 MET 1 HA -0.00 -0.12 0.20 -0.75 4.52 3.84 1owaA1 MET 1 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 1owaA1 MET 1 HB3 -0.02 0.10 0.06 -0.04 2.03 2.13 1owaA1 MET 1 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.58 1owaA1 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 1owaA1 MET 1 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.05 1owaA1 GLU 2 H 0.01 0.08 0.10 -0.55 8.60 8.24 1owaA1 GLU 2 HA 0.02 0.11 0.46 -0.75 4.29 4.13 1owaA1 GLU 2 HB2 0.01 0.01 0.10 -0.04 2.09 2.18 1owaA1 GLU 2 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1owaA1 GLU 2 HG2 0.03 -0.01 -0.17 -0.04 2.34 2.15 1owaA1 GLU 2 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 1owaA1 GLN 3 H 0.02 -0.04 -0.12 -0.55 8.47 7.79 1owaA1 GLN 3 HA 0.06 0.05 0.46 -0.75 4.36 4.18 1owaA1 GLN 3 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.09 1owaA1 GLN 3 HB3 0.04 0.07 -0.05 -0.04 2.02 2.05 1owaA1 GLN 3 HG2 0.03 0.02 0.00 -0.04 2.40 2.42 1owaA1 GLN 3 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 1owaA1 GLN 3 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1owaA1 GLN 3 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1owaA1 PHE 4 H 0.18 0.05 0.13 -0.55 8.34 8.15 1owaA1 PHE 4 HA 0.00 0.22 0.61 -0.75 4.62 4.70 1owaA1 PHE 4 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1owaA1 PHE 4 HB3 0.00 -0.08 0.09 -0.04 3.06 3.03 1owaA1 PHE 4 HD2 0.00 -0.05 -0.17 -0.04 7.28 7.02 1owaA1 PHE 4 HE2 0.00 -0.07 -0.01 -0.04 7.38 7.27 1owaA1 PHE 4 HZ 0.00 -0.06 -0.00 -0.04 7.32 7.22 1owaA1 PRO 5 HA -0.11 -0.00 0.42 -0.51 4.44 4.24 1owaA1 PRO 5 HB2 -0.28 0.01 -0.04 -0.04 2.28 1.93 1owaA1 PRO 5 HB3 -0.15 0.01 0.06 -0.04 2.02 1.90 1owaA1 PRO 5 HG2 -0.30 0.01 0.07 -0.04 2.03 1.77 1owaA1 PRO 5 HG3 -0.18 0.08 0.06 -0.04 2.03 1.95 1owaA1 PRO 5 HD2 -1.22 0.05 0.18 -0.04 3.68 2.65 1owaA1 PRO 5 HD3 -0.33 0.31 0.29 -0.04 3.65 3.88 1owaA1 LYS 6 H -0.03 0.09 0.16 -0.55 8.42 8.09 1owaA1 LYS 6 HA 0.11 0.09 0.50 -0.75 4.32 4.27 1owaA1 LYS 6 HB2 0.02 -0.03 0.09 -0.04 1.87 1.90 1owaA1 LYS 6 HB3 0.04 0.02 -0.05 -0.04 1.79 1.76 1owaA1 LYS 6 HG2 0.08 0.02 0.01 -0.04 1.46 1.54 1owaA1 LYS 6 HG3 0.06 0.05 0.06 -0.04 1.46 1.58 1owaA1 LYS 6 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1owaA1 LYS 6 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1owaA1 LYS 6 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 1owaA1 LYS 6 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1owaA1 GLU 7 H 0.08 0.15 0.14 -0.55 8.60 8.42 1owaA1 GLU 7 HA 0.00 0.14 0.80 -0.75 4.29 4.47 1owaA1 GLU 7 HB2 0.07 -0.03 0.14 -0.04 2.09 2.22 1owaA1 GLU 7 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 1owaA1 GLU 7 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 1owaA1 GLU 7 HG3 0.07 0.09 -0.07 -0.04 2.34 2.39 1owaA1 THR 8 H 0.00 0.19 0.12 -0.55 8.28 8.04 1owaA1 THR 8 HA 0.01 0.07 0.58 -0.75 4.39 4.29 1owaA1 THR 8 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1owaA1 THR 8 HG23 0.00 0.00 -0.12 -0.04 1.22 1.07 1owaA1 VAL 9 H 0.01 0.14 0.17 -0.55 8.24 8.02 1owaA1 VAL 9 HA 0.01 0.15 0.72 -0.75 4.13 4.25 1owaA1 VAL 9 HB 0.01 -0.09 0.10 -0.04 2.12 2.09 1owaA1 VAL 9 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 1owaA1 VAL 9 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1owaA1 VAL 10 H 0.01 0.21 0.14 -0.55 8.24 8.04 1owaA1 VAL 10 HA 0.00 0.04 0.57 -0.75 4.13 3.99 1owaA1 VAL 10 HB 0.00 0.03 0.12 -0.04 2.12 2.23 1owaA1 VAL 10 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 1owaA1 VAL 10 HG23 0.00 0.03 0.03 -0.04 0.95 0.96 1owaA1 GLU 11 H 0.00 0.17 0.19 -0.55 8.60 8.42 1owaA1 GLU 11 HA 0.00 0.01 0.32 -0.75 4.29 3.86 1owaA1 GLU 11 HB2 0.00 0.22 -0.12 -0.04 2.09 2.15 1owaA1 GLU 11 HB3 0.00 0.10 0.20 -0.04 1.99 2.26 1owaA1 GLU 11 HG2 0.00 0.02 0.05 -0.04 2.34 2.36 1owaA1 GLU 11 HG3 0.00 -0.09 -0.13 -0.04 2.34 2.09 1owaA1 SER 12 H 0.00 0.18 -0.46 -0.55 8.46 7.64 1owaA1 SER 12 HA 0.00 0.17 0.35 -0.75 4.49 4.26 1owaA1 SER 12 HB2 0.01 -0.04 -0.15 -0.04 3.95 3.72 1owaA1 SER 12 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1owaA1 SER 13 H 0.00 0.05 -0.07 -0.55 8.46 7.89 1owaA1 SER 13 HA 0.00 0.15 0.49 -0.75 4.49 4.38 1owaA1 SER 13 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 1owaA1 SER 13 HB3 0.00 0.04 0.10 -0.04 3.93 4.04 1owaA1 GLY 14 H 0.00 -0.00 -0.95 -0.55 8.43 6.94 1owaA1 GLY 14 HA2 0.00 0.24 0.82 -0.51 4.01 4.56 1owaA1 GLY 14 HA3 0.00 -0.08 0.22 -0.51 4.01 3.64 1owaA1 PRO 15 HA 0.00 0.08 0.47 -0.51 4.44 4.48 1owaA1 PRO 15 HB2 0.00 -0.02 -0.09 -0.04 2.28 2.13 1owaA1 PRO 15 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 1owaA1 PRO 15 HG2 0.00 -0.03 0.08 -0.04 2.03 2.03 1owaA1 PRO 15 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 1owaA1 PRO 15 HD2 0.00 0.12 0.02 -0.04 3.68 3.78 1owaA1 PRO 15 HD3 0.00 0.23 -0.28 -0.04 3.65 3.56 1owaA1 LYS 16 H 0.00 0.16 0.17 -0.55 8.42 8.20 1owaA1 LYS 16 HA 0.00 0.09 0.56 -0.75 4.32 4.21 1owaA1 LYS 16 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1owaA1 LYS 16 HB3 0.00 -0.03 0.20 -0.04 1.79 1.92 1owaA1 LYS 16 HG2 0.00 -0.01 -0.30 -0.04 1.46 1.11 1owaA1 LYS 16 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1owaA1 LYS 16 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1owaA1 LYS 16 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1owaA1 LYS 16 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1owaA1 LYS 16 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1owaA1 VAL 17 H 0.00 0.25 0.19 -0.55 8.24 8.14 1owaA1 VAL 17 HA 0.00 0.06 0.54 -0.75 4.13 3.97 1owaA1 VAL 17 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 1owaA1 VAL 17 HG13 0.00 0.01 -0.15 -0.04 0.97 0.80 1owaA1 VAL 17 HG23 0.00 0.06 -0.02 -0.04 0.95 0.95 1owaA1 LEU 18 H 0.00 0.15 0.14 -0.55 8.37 8.12 1owaA1 LEU 18 HA 0.00 0.08 0.51 -0.75 4.35 4.19 1owaA1 LEU 18 HB2 0.00 -0.01 0.20 -0.04 1.64 1.79 1owaA1 LEU 18 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 1owaA1 LEU 18 HG 0.00 0.08 0.06 -0.04 1.64 1.74 1owaA1 LEU 18 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1owaA1 LEU 18 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1owaA1 GLU 19 H 0.00 0.30 0.16 -0.55 8.60 8.52 1owaA1 GLU 19 HA 0.00 0.11 0.95 -0.75 4.29 4.61 1owaA1 GLU 19 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 1owaA1 GLU 19 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1owaA1 GLU 19 HG2 0.00 0.02 -0.14 -0.04 2.34 2.18 1owaA1 GLU 19 HG3 0.00 0.03 -0.46 -0.04 2.34 1.86 1owaA1 THR 20 H 0.00 0.18 0.08 -0.55 8.28 7.99 1owaA1 THR 20 HA 0.00 0.23 0.63 -0.75 4.39 4.50 1owaA1 THR 20 HB 0.00 -0.22 0.13 -0.04 4.32 4.18 1owaA1 THR 20 HG23 0.00 -0.04 0.12 -0.04 1.22 1.26 1owaA1 ALA 21 H -0.00 0.22 0.20 -0.55 8.40 8.28 1owaA1 ALA 21 HA -0.00 0.18 0.44 -0.75 4.34 4.20 1owaA1 ALA 21 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1owaA1 GLU 22 H 0.00 0.09 -0.01 -0.55 8.60 8.14 1owaA1 GLU 22 HA 0.00 0.16 0.48 -0.75 4.29 4.18 1owaA1 GLU 22 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1owaA1 GLU 22 HB3 0.00 0.09 0.01 -0.04 1.99 2.05 1owaA1 GLU 22 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 1owaA1 GLU 22 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 1owaA1 GLU 23 H 0.00 -0.06 -0.29 -0.55 8.60 7.71 1owaA1 GLU 23 HA 0.00 0.12 0.39 -0.75 4.29 4.05 1owaA1 GLU 23 HB2 0.00 -0.18 0.20 -0.04 2.09 2.07 1owaA1 GLU 23 HB3 0.00 0.12 0.06 -0.04 1.99 2.13 1owaA1 GLU 23 HG2 0.00 0.09 0.05 -0.04 2.34 2.43 1owaA1 GLU 23 HG3 0.00 -0.09 0.06 -0.04 2.34 2.27 1owaA1 ILE 24 H 0.00 0.89 -0.16 -0.55 8.25 8.43 1owaA1 ILE 24 HA 0.00 0.05 0.44 -0.75 4.18 3.92 1owaA1 ILE 24 HB -0.00 0.04 0.10 -0.04 1.89 1.98 1owaA1 ILE 24 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.38 1owaA1 ILE 24 HG13 0.00 0.01 -0.12 -0.04 1.21 1.05 1owaA1 ILE 24 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1owaA1 ILE 24 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1owaA1 GLN 25 H 0.00 0.62 -0.17 -0.55 8.47 8.38 1owaA1 GLN 25 HA -0.00 0.01 0.43 -0.75 4.36 4.04 1owaA1 GLN 25 HB2 -0.00 0.06 0.17 -0.04 2.15 2.34 1owaA1 GLN 25 HB3 0.00 -0.07 0.24 -0.04 2.02 2.15 1owaA1 GLN 25 HG2 0.00 -0.01 -0.17 -0.04 2.40 2.18 1owaA1 GLN 25 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 1owaA1 GLN 25 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1owaA1 GLN 25 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1owaA1 GLU 26 H 0.00 0.76 -0.21 -0.55 8.60 8.60 1owaA1 GLU 26 HA 0.01 0.01 0.45 -0.75 4.29 4.00 1owaA1 GLU 26 HB2 0.01 0.11 0.20 -0.04 2.09 2.36 1owaA1 GLU 26 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1owaA1 GLU 26 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1owaA1 GLU 26 HG3 0.00 0.21 0.10 -0.04 2.34 2.61 1owaA1 ARG 27 H 0.01 0.48 -0.18 -0.55 8.46 8.22 1owaA1 ARG 27 HA 0.01 -0.00 0.43 -0.75 4.34 4.03 1owaA1 ARG 27 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1owaA1 ARG 27 HB3 0.01 0.13 0.18 -0.04 1.80 2.07 1owaA1 ARG 27 HG2 0.01 -0.03 -0.09 -0.04 1.67 1.53 1owaA1 ARG 27 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 1owaA1 ARG 27 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1owaA1 ARG 27 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1owaA1 ARG 28 H 0.00 0.52 -0.34 -0.55 8.46 8.09 1owaA1 ARG 28 HA 0.00 -0.02 0.41 -0.75 4.34 3.99 1owaA1 ARG 28 HB2 -0.00 0.04 0.09 -0.04 1.90 1.98 1owaA1 ARG 28 HB3 -0.00 0.22 0.25 -0.04 1.80 2.23 1owaA1 ARG 28 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.59 1owaA1 ARG 28 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.41 1owaA1 ARG 28 HD2 -0.01 -0.04 0.09 -0.04 3.22 3.21 1owaA1 ARG 28 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1owaA1 GLN 29 H 0.01 0.59 -0.12 -0.55 8.47 8.40 1owaA1 GLN 29 HA 0.01 0.00 0.44 -0.75 4.36 4.05 1owaA1 GLN 29 HB2 0.01 0.19 0.21 -0.04 2.15 2.52 1owaA1 GLN 29 HB3 0.01 -0.06 0.04 -0.04 2.02 1.98 1owaA1 GLN 29 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 1owaA1 GLN 29 HG3 0.00 0.19 0.11 -0.04 2.39 2.65 1owaA1 GLN 29 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1owaA1 GLN 29 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 1owaA1 GLU 30 H 0.02 0.43 -0.20 -0.55 8.60 8.30 1owaA1 GLU 30 HA 0.03 0.01 0.43 -0.75 4.29 4.01 1owaA1 GLU 30 HB2 0.02 0.05 0.15 -0.04 2.09 2.28 1owaA1 GLU 30 HB3 0.03 0.13 0.13 -0.04 1.99 2.24 1owaA1 GLU 30 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 1owaA1 GLU 30 HG3 0.03 -0.02 0.06 -0.04 2.34 2.36 1owaA1 VAL 31 H 0.03 0.54 -0.16 -0.55 8.24 8.11 1owaA1 VAL 31 HA 0.08 0.00 0.42 -0.75 4.13 3.88 1owaA1 VAL 31 HB 0.02 0.17 0.18 -0.04 2.12 2.44 1owaA1 VAL 31 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.91 1owaA1 VAL 31 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1owaA1 LEU 32 H 0.03 0.51 -0.17 -0.55 8.37 8.19 1owaA1 LEU 32 HA 0.03 0.01 0.43 -0.75 4.35 4.07 1owaA1 LEU 32 HB2 0.02 0.18 0.20 -0.04 1.64 2.00 1owaA1 LEU 32 HB3 0.02 -0.04 0.04 -0.04 1.64 1.61 1owaA1 LEU 32 HG -0.01 0.20 0.09 -0.04 1.64 1.87 1owaA1 LEU 32 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1owaA1 LEU 32 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.78 1owaA1 THR 33 H 0.06 0.49 -0.14 -0.55 8.28 8.14 1owaA1 THR 33 HA 0.07 0.02 0.47 -0.75 4.39 4.20 1owaA1 THR 33 HB 0.05 0.13 0.18 -0.04 4.32 4.64 1owaA1 THR 33 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1owaA1 ARG 34 H 0.10 0.62 -0.11 -0.55 8.46 8.51 1owaA1 ARG 34 HA 0.09 0.00 0.44 -0.75 4.34 4.11 1owaA1 ARG 34 HB2 0.12 0.06 0.13 -0.04 1.90 2.17 1owaA1 ARG 34 HB3 0.20 0.11 0.17 -0.04 1.80 2.24 1owaA1 ARG 34 HG2 0.62 -0.04 -0.10 -0.04 1.67 2.10 1owaA1 ARG 34 HG3 0.12 -0.03 0.06 -0.04 1.67 1.78 1owaA1 ARG 34 HD2 0.15 -0.00 -0.01 -0.04 3.22 3.31 1owaA1 ARG 34 HD3 0.24 0.01 -0.01 -0.04 3.22 3.41 1owaA1 TYR 35 H 0.26 0.65 -0.19 -0.55 8.29 8.46 1owaA1 TYR 35 HA 0.21 -0.02 0.41 -0.75 4.56 4.41 1owaA1 TYR 35 HB2 0.03 0.06 0.14 -0.04 3.06 3.24 1owaA1 TYR 35 HB3 0.05 0.20 0.19 -0.04 2.98 3.38 1owaA1 TYR 35 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 1owaA1 TYR 35 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1owaA1 GLN 36 H 0.21 0.45 -0.25 -0.55 8.47 8.34 1owaA1 GLN 36 HA 0.09 0.01 0.43 -0.75 4.36 4.14 1owaA1 GLN 36 HB2 0.12 0.03 0.15 -0.04 2.15 2.41 1owaA1 GLN 36 HB3 0.07 0.20 0.18 -0.04 2.02 2.43 1owaA1 GLN 36 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 1owaA1 GLN 36 HG3 0.03 -0.02 -0.16 -0.04 2.39 2.19 1owaA1 GLN 36 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1owaA1 GLN 36 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1owaA1 SER 37 H 0.05 0.41 -0.22 -0.55 8.46 8.16 1owaA1 SER 37 HA -0.04 0.02 0.42 -0.75 4.49 4.13 1owaA1 SER 37 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 1owaA1 SER 37 HB3 -0.13 0.21 0.19 -0.04 3.93 4.15 1owaA1 PHE 38 H 0.11 0.48 -0.18 -0.55 8.34 8.19 1owaA1 PHE 38 HA -0.07 0.02 0.45 -0.75 4.62 4.27 1owaA1 PHE 38 HB2 -0.24 0.17 0.23 -0.04 3.15 3.27 1owaA1 PHE 38 HB3 -0.16 -0.04 0.03 -0.04 3.06 2.86 1owaA1 PHE 38 HD2 -0.04 0.10 -0.05 -0.04 7.28 7.25 1owaA1 PHE 38 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 1owaA1 PHE 38 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 1owaA1 LYS 39 H -0.08 0.57 -0.12 -0.55 8.42 8.23 1owaA1 LYS 39 HA -0.07 -0.01 0.42 -0.75 4.32 3.90 1owaA1 LYS 39 HB2 -0.06 0.20 0.22 -0.04 1.87 2.19 1owaA1 LYS 39 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.71 1owaA1 LYS 39 HG2 -0.61 0.14 0.10 -0.04 1.46 1.05 1owaA1 LYS 39 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 1owaA1 LYS 39 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.62 1owaA1 LYS 39 HD3 -0.16 -0.03 0.01 -0.04 1.68 1.45 1owaA1 LYS 39 HE2 -0.31 -0.00 -0.00 -0.04 2.99 2.64 1owaA1 LYS 39 HE3 0.12 0.00 -0.00 -0.04 2.99 3.06 1owaA1 GLU 40 H -0.03 0.49 -0.28 -0.55 8.60 8.23 1owaA1 GLU 40 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 1owaA1 GLU 40 HB2 -0.05 0.18 0.26 -0.04 2.09 2.44 1owaA1 GLU 40 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 1owaA1 GLU 40 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1owaA1 GLU 40 HG3 -0.01 0.33 -0.02 -0.04 2.34 2.60 1owaA1 ARG 41 H -0.05 0.56 -0.20 -0.55 8.46 8.21 1owaA1 ARG 41 HA -0.04 0.00 0.46 -0.75 4.34 4.01 1owaA1 ARG 41 HB2 -0.04 0.19 0.23 -0.04 1.90 2.24 1owaA1 ARG 41 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 1owaA1 ARG 41 HG2 -0.09 -0.06 0.04 -0.04 1.67 1.52 1owaA1 ARG 41 HG3 -0.14 0.22 0.07 -0.04 1.67 1.78 1owaA1 ARG 41 HD2 -0.29 -0.01 0.00 -0.04 3.22 2.88 1owaA1 ARG 41 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 1owaA1 VAL 42 H -0.01 0.52 -0.12 -0.55 8.24 8.08 1owaA1 VAL 42 HA -0.00 -0.01 0.41 -0.75 4.13 3.78 1owaA1 VAL 42 HB -0.01 0.15 0.18 -0.04 2.12 2.39 1owaA1 VAL 42 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 1owaA1 VAL 42 HG23 0.00 0.09 0.04 -0.04 0.95 1.03 1owaA1 ALA 43 H -0.01 0.49 -0.21 -0.55 8.40 8.12 1owaA1 ALA 43 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 1owaA1 ALA 43 HB3 -0.01 0.03 0.10 -0.04 1.41 1.50 1owaA1 GLU 44 H -0.01 0.33 -0.24 -0.55 8.60 8.13 1owaA1 GLU 44 HA -0.01 0.02 0.37 -0.75 4.29 3.91 1owaA1 GLU 44 HB2 -0.02 0.17 0.17 -0.04 2.09 2.37 1owaA1 GLU 44 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 1owaA1 GLU 44 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1owaA1 GLU 44 HG3 -0.02 0.18 0.11 -0.04 2.34 2.57 1owaA1 ARG 45 H -0.01 0.38 -0.28 -0.55 8.46 7.99 1owaA1 ARG 45 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 1owaA1 ARG 45 HB2 -0.00 0.22 0.16 -0.04 1.90 2.24 1owaA1 ARG 45 HB3 0.00 -0.11 0.02 -0.04 1.80 1.67 1owaA1 ARG 45 HG2 -0.01 0.26 0.08 -0.04 1.67 1.96 1owaA1 ARG 45 HG3 0.00 -0.08 0.00 -0.04 1.67 1.55 1owaA1 ARG 45 HD2 0.00 -0.05 0.02 -0.04 3.22 3.14 1owaA1 ARG 45 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1owaA1 GLY 46 H -0.00 0.35 -0.32 -0.55 8.43 7.92 1owaA1 GLY 46 HA2 0.00 -0.11 0.33 -0.51 4.01 3.72 1owaA1 GLY 46 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 1owaA1 GLN 47 H 0.00 0.08 0.33 -0.55 8.47 8.33 1owaA1 GLN 47 HA -0.01 0.11 0.59 -0.75 4.36 4.31 1owaA1 GLN 47 HB2 -0.00 -0.10 0.18 -0.04 2.15 2.18 1owaA1 GLN 47 HB3 -0.01 -0.03 -0.07 -0.04 2.02 1.87 1owaA1 GLN 47 HG2 -0.01 -0.00 0.04 -0.04 2.40 2.39 1owaA1 GLN 47 HG3 -0.00 0.39 0.16 -0.04 2.39 2.89 1owaA1 GLN 47 HE21 -0.01 0.05 0.03 -0.04 6.97 7.00 1owaA1 GLN 47 HE22 -0.01 -0.07 0.02 -0.04 7.69 7.60 1owaA1 LYS 48 H -0.01 0.22 0.18 -0.55 8.42 8.26 1owaA1 LYS 48 HA -0.00 0.03 0.68 -0.75 4.32 4.27 1owaA1 LYS 48 HB2 -0.01 0.02 0.19 -0.04 1.87 2.02 1owaA1 LYS 48 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1owaA1 LYS 48 HG2 -0.00 0.20 -0.01 -0.04 1.46 1.61 1owaA1 LYS 48 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1owaA1 LYS 48 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1owaA1 LYS 48 HD3 0.00 -0.00 -0.13 -0.04 1.68 1.51 1owaA1 LYS 48 HE2 0.00 0.08 -0.07 -0.04 2.99 2.96 1owaA1 LYS 48 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1owaA1 LEU 49 H -0.01 0.12 0.12 -0.55 8.37 8.05 1owaA1 LEU 49 HA -0.03 -0.09 0.36 -0.75 4.35 3.84 1owaA1 LEU 49 HB2 -0.03 0.21 -0.05 -0.04 1.64 1.73 1owaA1 LEU 49 HB3 -0.07 0.00 0.05 -0.04 1.64 1.59 1owaA1 LEU 49 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1owaA1 LEU 49 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1owaA1 LEU 49 HD23 -0.00 -0.05 -0.12 -0.04 0.89 0.67 1owaA1 GLU 50 H -0.06 0.04 -0.13 -0.55 8.60 7.90 1owaA1 GLU 50 HA -0.11 0.15 0.49 -0.75 4.29 4.06 1owaA1 GLU 50 HB2 -0.03 -0.04 -0.07 -0.04 2.09 1.91 1owaA1 GLU 50 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 1owaA1 GLU 50 HG2 -0.05 0.01 0.09 -0.04 2.34 2.36 1owaA1 GLU 50 HG3 -0.04 0.23 -0.79 -0.04 2.34 1.70 1owaA1 ASP 51 H -0.03 0.19 0.08 -0.55 8.40 8.10 1owaA1 ASP 51 HA -0.04 0.10 0.74 -0.75 4.63 4.67 1owaA1 ASP 51 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 1owaA1 ASP 51 HB3 -0.01 0.03 0.09 -0.04 2.70 2.78 1owaA1 SER 52 H 0.03 0.20 0.25 -0.55 8.46 8.39 1owaA1 SER 52 HA 0.10 0.12 0.50 -0.75 4.49 4.46 1owaA1 SER 52 HB2 0.25 0.00 0.18 -0.04 3.95 4.34 1owaA1 SER 52 HB3 0.14 -0.10 0.14 -0.04 3.93 4.06 1owaA1 TYR 53 H 0.13 0.23 0.21 -0.55 8.29 8.31 1owaA1 TYR 53 HA 0.02 0.14 0.44 -0.75 4.56 4.41 1owaA1 TYR 53 HB2 -0.05 0.03 0.10 -0.04 3.06 3.10 1owaA1 TYR 53 HB3 -0.02 0.09 0.15 -0.04 2.98 3.16 1owaA1 TYR 53 HD2 -0.11 -0.00 -0.06 -0.04 7.15 6.94 1owaA1 TYR 53 HE2 -0.20 0.04 -0.01 -0.04 6.85 6.65 1owaA1 HIS 54 H -0.44 0.09 -0.33 -0.55 8.41 7.18 1owaA1 HIS 54 HA -0.10 0.10 0.39 -0.75 4.63 4.26 1owaA1 HIS 54 HB2 -0.19 0.01 0.02 -0.04 3.26 3.06 1owaA1 HIS 54 HB3 -0.12 0.09 -0.03 -0.04 3.20 3.10 1owaA1 HIS 54 HD2 -0.59 -0.09 0.06 -0.04 6.97 6.30 1owaA1 HIS 54 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 1owaA1 LEU 55 H 0.07 0.28 -0.28 -0.55 8.37 7.89 1owaA1 LEU 55 HA 0.08 0.11 0.40 -0.75 4.35 4.18 1owaA1 LEU 55 HB2 0.06 0.14 0.11 -0.04 1.64 1.91 1owaA1 LEU 55 HB3 0.05 0.03 0.02 -0.04 1.64 1.69 1owaA1 LEU 55 HG 0.04 -0.02 0.04 -0.04 1.64 1.66 1owaA1 LEU 55 HD13 0.10 0.07 0.13 -0.04 0.93 1.20 1owaA1 LEU 55 HD23 -0.01 0.02 0.04 -0.04 0.89 0.91 1owaA1 GLN 56 H 0.08 0.22 -0.32 -0.55 8.47 7.90 1owaA1 GLN 56 HA 0.08 0.07 0.43 -0.75 4.36 4.19 1owaA1 GLN 56 HB2 0.10 0.17 0.17 -0.04 2.15 2.55 1owaA1 GLN 56 HB3 0.07 -0.00 0.03 -0.04 2.02 2.08 1owaA1 GLN 56 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 1owaA1 GLN 56 HG3 0.07 -0.02 0.01 -0.04 2.39 2.41 1owaA1 GLN 56 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1owaA1 GLN 56 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1owaA1 VAL 57 H 0.10 0.37 -0.29 -0.55 8.24 7.87 1owaA1 VAL 57 HA 0.07 0.03 0.43 -0.75 4.13 3.90 1owaA1 VAL 57 HB 0.10 0.17 0.25 -0.04 2.12 2.60 1owaA1 VAL 57 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 1owaA1 VAL 57 HG23 0.10 -0.02 -0.06 -0.04 0.95 0.93 1owaA1 PHE 58 H 0.21 0.82 -0.07 -0.55 8.34 8.74 1owaA1 PHE 58 HA 0.01 0.01 0.40 -0.75 4.62 4.29 1owaA1 PHE 58 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 1owaA1 PHE 58 HB3 0.01 0.18 0.19 -0.04 3.06 3.40 1owaA1 PHE 58 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 1owaA1 PHE 58 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 1owaA1 PHE 58 HZ 0.05 0.02 0.02 -0.04 7.32 7.37 1owaA1 LYS 59 H 0.18 0.43 -0.39 -0.55 8.42 8.08 1owaA1 LYS 59 HA 0.02 -0.00 0.42 -0.75 4.32 4.00 1owaA1 LYS 59 HB2 0.10 0.03 0.13 -0.04 1.87 2.09 1owaA1 LYS 59 HB3 0.06 0.19 0.24 -0.04 1.79 2.24 1owaA1 LYS 59 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.29 1owaA1 LYS 59 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 1owaA1 LYS 59 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.67 1owaA1 LYS 59 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 1owaA1 LYS 59 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1owaA1 LYS 59 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1owaA1 ARG 60 H 0.03 0.59 -0.21 -0.55 8.46 8.32 1owaA1 ARG 60 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 1owaA1 ARG 60 HB2 0.02 0.20 0.24 -0.04 1.90 2.32 1owaA1 ARG 60 HB3 0.01 -0.08 0.05 -0.04 1.80 1.75 1owaA1 ARG 60 HG2 0.04 0.31 0.06 -0.04 1.67 2.03 1owaA1 ARG 60 HG3 0.03 -0.07 -0.01 -0.04 1.67 1.59 1owaA1 ARG 60 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1owaA1 ARG 60 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 1owaA1 ASP 61 H -0.07 0.63 -0.13 -0.55 8.40 8.28 1owaA1 ASP 61 HA -0.06 -0.01 0.42 -0.75 4.63 4.23 1owaA1 ASP 61 HB2 -0.29 0.18 0.18 -0.04 2.71 2.74 1owaA1 ASP 61 HB3 -0.18 -0.04 0.01 -0.04 2.70 2.44 1owaA1 ALA 62 H -0.20 0.53 -0.24 -0.55 8.40 7.94 1owaA1 ALA 62 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1owaA1 ALA 62 HB3 -0.00 0.06 0.11 -0.04 1.41 1.53 1owaA1 ASP 63 H -0.01 0.43 -0.22 -0.55 8.40 8.06 1owaA1 ASP 63 HA 0.05 0.05 0.50 -0.75 4.63 4.47 1owaA1 ASP 63 HB2 0.02 0.15 0.21 -0.04 2.71 3.04 1owaA1 ASP 63 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1owaA1 ASP 64 H 0.01 0.62 -0.07 -0.55 8.40 8.42 1owaA1 ASP 64 HA 0.08 -0.00 0.42 -0.75 4.63 4.36 1owaA1 ASP 64 HB2 -0.00 0.09 0.22 -0.04 2.71 2.98 1owaA1 ASP 64 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 1owaA1 LEU 65 H 0.01 0.56 -0.37 -0.55 8.37 8.03 1owaA1 LEU 65 HA 0.05 -0.01 0.42 -0.75 4.35 4.06 1owaA1 LEU 65 HB2 -0.08 0.18 0.16 -0.04 1.64 1.85 1owaA1 LEU 65 HB3 -0.01 0.12 0.18 -0.04 1.64 1.88 1owaA1 LEU 65 HG -0.17 -0.02 0.01 -0.04 1.64 1.41 1owaA1 LEU 65 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1owaA1 LEU 65 HD23 -0.30 -0.00 -0.02 -0.04 0.89 0.53 1owaA1 GLY 66 H 0.08 0.50 -0.11 -0.55 8.43 8.35 1owaA1 GLY 66 HA2 0.13 0.02 0.47 -0.51 4.01 4.13 1owaA1 GLY 66 HA3 0.09 0.07 0.34 -0.51 4.01 4.01 1owaA1 LYS 67 H 0.11 0.60 -0.23 -0.55 8.42 8.35 1owaA1 LYS 67 HA 0.07 -0.01 0.41 -0.75 4.32 4.03 1owaA1 LYS 67 HB2 0.07 0.08 0.06 -0.04 1.87 2.04 1owaA1 LYS 67 HB3 0.12 0.07 0.23 -0.04 1.79 2.16 1owaA1 LYS 67 HG2 0.07 -0.02 -0.18 -0.04 1.46 1.29 1owaA1 LYS 67 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1owaA1 LYS 67 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.65 1owaA1 LYS 67 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.69 1owaA1 LYS 67 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1owaA1 LYS 67 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1owaA1 TRP 68 H 0.32 0.93 -0.05 -0.55 7.97 8.62 1owaA1 TRP 68 HA 0.05 -0.01 0.44 -0.75 4.62 4.34 1owaA1 TRP 68 HB2 0.09 0.02 0.14 -0.04 3.23 3.44 1owaA1 TRP 68 HB3 0.18 0.13 0.17 -0.04 3.23 3.67 1owaA1 TRP 68 HD1 0.08 -0.01 0.04 -0.04 7.22 7.28 1owaA1 TRP 68 HE1 0.08 -0.14 -0.13 -0.04 10.20 9.97 1owaA1 TRP 68 HE3 0.22 0.07 -0.21 -0.04 7.59 7.64 1owaA1 TRP 68 HZ2 -0.05 0.01 -0.16 -0.04 7.44 7.21 1owaA1 TRP 68 HZ3 -0.97 0.01 -0.02 -0.04 7.13 6.10 1owaA1 TRP 68 HH2 -0.79 0.00 -0.04 -0.04 7.19 6.32 1owaA1 ILE 69 H 0.38 0.44 -0.24 -0.55 8.25 8.28 1owaA1 ILE 69 HA -0.05 0.02 0.48 -0.75 4.18 3.87 1owaA1 ILE 69 HB 0.16 0.15 0.13 -0.04 1.89 2.29 1owaA1 ILE 69 HG12 0.59 0.21 0.12 -0.04 1.49 2.37 1owaA1 ILE 69 HG13 0.31 -0.03 -0.02 -0.04 1.21 1.43 1owaA1 ILE 69 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 1owaA1 ILE 69 HD13 0.48 -0.02 -0.01 -0.04 0.88 1.29 1owaA1 MET 70 H 0.06 0.57 -0.17 -0.55 8.47 8.38 1owaA1 MET 70 HA -0.01 -0.01 0.40 -0.75 4.52 4.14 1owaA1 MET 70 HB2 0.02 0.17 0.23 -0.04 2.15 2.53 1owaA1 MET 70 HB3 0.00 -0.07 0.04 -0.04 2.03 1.96 1owaA1 MET 70 HG2 0.03 -0.08 0.04 -0.04 2.63 2.57 1owaA1 MET 70 HG3 0.05 0.40 0.08 -0.04 2.56 3.05 1owaA1 MET 70 HE3 0.04 -0.02 -0.05 -0.04 2.10 2.04 1owaA1 GLU 71 H -0.11 0.48 -0.33 -0.55 8.60 8.09 1owaA1 GLU 71 HA -0.09 0.04 0.49 -0.75 4.29 3.97 1owaA1 GLU 71 HB2 -0.30 0.17 0.21 -0.04 2.09 2.13 1owaA1 GLU 71 HB3 -0.18 -0.05 0.04 -0.04 1.99 1.76 1owaA1 GLU 71 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.22 1owaA1 GLU 71 HG3 -0.04 0.27 0.06 -0.04 2.34 2.59 1owaA1 LYS 72 H -0.40 0.45 -0.04 -0.55 8.42 7.87 1owaA1 LYS 72 HA -0.26 0.03 0.45 -0.75 4.32 3.79 1owaA1 LYS 72 HB2 -0.49 0.11 0.20 -0.04 1.87 1.64 1owaA1 LYS 72 HB3 -0.33 -0.01 0.02 -0.04 1.79 1.43 1owaA1 LYS 72 HG2 -0.49 -0.03 0.05 -0.04 1.46 0.95 1owaA1 LYS 72 HG3 -1.10 0.09 0.10 -0.04 1.46 0.52 1owaA1 LYS 72 HD2 -1.71 0.00 -0.03 -0.04 1.69 -0.09 1owaA1 LYS 72 HD3 -0.49 0.01 -0.03 -0.04 1.68 1.14 1owaA1 LYS 72 HE2 -0.35 -0.03 0.02 -0.04 2.99 2.58 1owaA1 LYS 72 HE3 -0.60 -0.00 0.00 -0.04 2.99 2.35 1owaA1 VAL 73 H -0.15 0.72 -0.13 -0.55 8.24 8.13 1owaA1 VAL 73 HA -0.08 0.05 0.48 -0.75 4.13 3.82 1owaA1 VAL 73 HB -0.05 0.03 0.08 -0.04 2.12 2.14 1owaA1 VAL 73 HG13 -0.03 -0.00 0.11 -0.04 0.97 1.00 1owaA1 VAL 73 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.82 1owaA1 ASN 74 H -0.07 0.56 -0.22 -0.55 8.53 8.25 1owaA1 ASN 74 HA 0.00 0.03 0.47 -0.75 4.76 4.51 1owaA1 ASN 74 HB2 -0.05 0.15 0.28 -0.04 2.88 3.22 1owaA1 ASN 74 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1owaA1 ASN 74 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 1owaA1 ASN 74 HD22 0.01 -0.03 0.01 -0.04 7.74 7.70 1owaA1 ILE 75 H -0.07 0.63 -0.10 -0.55 8.25 8.16 1owaA1 ILE 75 HA -0.02 0.02 0.47 -0.75 4.18 3.89 1owaA1 ILE 75 HB -0.08 0.03 0.14 -0.04 1.89 1.95 1owaA1 ILE 75 HG12 -0.04 0.01 -0.06 -0.04 1.49 1.36 1owaA1 ILE 75 HG13 -0.04 -0.04 0.08 -0.04 1.21 1.18 1owaA1 ILE 75 HG23 -0.12 0.07 0.11 -0.04 0.93 0.95 1owaA1 ILE 75 HD13 -0.06 -0.01 0.00 -0.04 0.88 0.77 1owaA1 LEU 76 H -0.06 0.42 -0.41 -0.55 8.37 7.77 1owaA1 LEU 76 HA -0.04 0.01 0.42 -0.75 4.35 3.99 1owaA1 LEU 76 HB2 -0.05 0.11 0.28 -0.04 1.64 1.93 1owaA1 LEU 76 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 1owaA1 LEU 76 HG -0.09 0.16 0.10 -0.04 1.64 1.77 1owaA1 LEU 76 HD13 -0.09 -0.06 -0.13 -0.04 0.93 0.60 1owaA1 LEU 76 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1owaA1 THR 77 H -0.01 0.52 -0.24 -0.55 8.28 8.01 1owaA1 THR 77 HA -0.03 0.02 0.48 -0.75 4.39 4.12 1owaA1 THR 77 HB 0.08 0.13 0.20 -0.04 4.32 4.68 1owaA1 THR 77 HG23 0.02 -0.04 -0.00 -0.04 1.22 1.16 1owaA1 ASP 78 H 0.06 0.45 -0.27 -0.55 8.40 8.10 1owaA1 ASP 78 HA 0.37 -0.03 0.46 -0.75 4.63 4.67 1owaA1 ASP 78 HB2 0.02 0.15 0.31 -0.04 2.71 3.15 1owaA1 ASP 78 HB3 0.02 -0.08 0.05 -0.04 2.70 2.66 1owaA1 LYS 79 H 0.04 0.58 -0.09 -0.55 8.42 8.39 1owaA1 LYS 79 HA 0.04 0.09 0.49 -0.75 4.32 4.18 1owaA1 LYS 79 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 1owaA1 LYS 79 HB3 0.00 -0.07 0.15 -0.04 1.79 1.83 1owaA1 LYS 79 HG2 -0.01 0.24 0.21 -0.04 1.46 1.86 1owaA1 LYS 79 HG3 -0.01 0.00 -0.13 -0.04 1.46 1.28 1owaA1 LYS 79 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.59 1owaA1 LYS 79 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 1owaA1 LYS 79 HE2 -0.03 -0.03 0.11 -0.04 2.99 3.00 1owaA1 LYS 79 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 1owaA1 SER 80 H 0.02 0.18 -0.77 -0.55 8.46 7.34 1owaA1 SER 80 HA -0.04 -0.01 0.34 -0.75 4.49 4.02 1owaA1 SER 80 HB2 -0.21 0.33 0.20 -0.04 3.95 4.23 1owaA1 SER 80 HB3 -0.16 -0.11 0.04 -0.04 3.93 3.65 1owaA1 TYR 81 H 0.14 0.36 -0.17 -0.55 8.29 8.06 1owaA1 TYR 81 HA -0.01 -0.04 0.41 -0.75 4.56 4.17 1owaA1 TYR 81 HB2 -0.01 0.20 0.19 -0.04 3.06 3.40 1owaA1 TYR 81 HB3 -0.01 -0.10 0.03 -0.04 2.98 2.86 1owaA1 TYR 81 HD2 -0.01 0.05 0.13 -0.04 7.15 7.28 1owaA1 TYR 81 HE2 -0.01 -0.05 -0.09 -0.04 6.85 6.65 1owaA1 GLU 82 H 0.11 0.38 -0.18 -0.55 8.60 8.37 1owaA1 GLU 82 HA 0.04 0.10 0.61 -0.75 4.29 4.27 1owaA1 GLU 82 HB2 0.03 -0.08 -0.01 -0.04 2.09 1.99 1owaA1 GLU 82 HB3 0.05 0.05 -0.18 -0.04 1.99 1.87 1owaA1 GLU 82 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 1owaA1 GLU 82 HG3 0.03 -0.00 -0.21 -0.04 2.34 2.11 1owaA1 ASP 83 H 0.01 0.10 0.07 -0.55 8.40 8.03 1owaA1 ASP 83 HA 0.01 0.27 1.00 -0.75 4.63 5.16 1owaA1 ASP 83 HB2 0.00 -0.08 0.15 -0.04 2.71 2.74 1owaA1 ASP 83 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1owaA1 PRO 84 HA 0.01 -0.05 0.36 -0.51 4.44 4.25 1owaA1 PRO 84 HB2 0.01 0.10 -0.01 -0.04 2.28 2.34 1owaA1 PRO 84 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 1owaA1 PRO 84 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1owaA1 PRO 84 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1owaA1 PRO 84 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1owaA1 PRO 84 HD3 0.01 0.38 0.06 -0.04 3.65 4.06 1owaA1 THR 85 H 0.00 0.05 0.20 -0.55 8.28 7.99 1owaA1 THR 85 HA 0.00 0.20 0.51 -0.75 4.39 4.34 1owaA1 THR 85 HB 0.00 -0.09 0.15 -0.04 4.32 4.34 1owaA1 THR 85 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.17 1owaA1 ASN 86 H 0.00 0.00 -0.02 -0.55 8.53 7.97 1owaA1 ASN 86 HA 0.00 0.10 0.59 -0.75 4.76 4.70 1owaA1 ASN 86 HB2 0.01 0.00 0.14 -0.04 2.88 2.99 1owaA1 ASN 86 HB3 0.01 -0.10 0.03 -0.04 2.79 2.68 1owaA1 ASN 86 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1owaA1 ASN 86 HD22 0.00 0.05 0.02 -0.04 7.74 7.78 1owaA1 ILE 87 H -0.00 0.20 0.23 -0.55 8.25 8.13 1owaA1 ILE 87 HA 0.01 0.19 0.44 -0.75 4.18 4.07 1owaA1 ILE 87 HB -0.02 -0.09 0.14 -0.04 1.89 1.89 1owaA1 ILE 87 HG12 -0.00 0.08 0.03 -0.04 1.49 1.55 1owaA1 ILE 87 HG13 -0.00 0.00 0.13 -0.04 1.21 1.30 1owaA1 ILE 87 HG23 -0.00 0.05 -0.04 -0.04 0.93 0.90 1owaA1 ILE 87 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 1owaA1 GLN 88 H 0.00 0.10 -0.02 -0.55 8.47 8.00 1owaA1 GLN 88 HA 0.03 0.13 0.38 -0.75 4.36 4.15 1owaA1 GLN 88 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1owaA1 GLN 88 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1owaA1 GLN 88 HG2 0.05 -0.01 -0.16 -0.04 2.40 2.24 1owaA1 GLN 88 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 1owaA1 GLN 88 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1owaA1 GLN 88 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1owaA1 GLY 89 H 0.03 0.11 -0.58 -0.55 8.43 7.45 1owaA1 GLY 89 HA2 0.04 0.05 0.39 -0.51 4.01 3.99 1owaA1 GLY 89 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 1owaA1 LYS 90 H 0.04 0.32 -0.12 -0.55 8.42 8.11 1owaA1 LYS 90 HA 0.02 0.04 0.42 -0.75 4.32 4.05 1owaA1 LYS 90 HB2 0.04 0.15 0.14 -0.04 1.87 2.16 1owaA1 LYS 90 HB3 0.02 0.00 -0.00 -0.04 1.79 1.76 1owaA1 LYS 90 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1owaA1 LYS 90 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 1owaA1 LYS 90 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 1owaA1 LYS 90 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1owaA1 LYS 90 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1owaA1 LYS 90 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1owaA1 TYR 91 H 0.15 0.44 -0.24 -0.55 8.29 8.09 1owaA1 TYR 91 HA 0.02 0.05 0.39 -0.75 4.56 4.26 1owaA1 TYR 91 HB2 -0.01 0.13 0.07 -0.04 3.06 3.21 1owaA1 TYR 91 HB3 0.01 0.05 0.12 -0.04 2.98 3.11 1owaA1 TYR 91 HD2 -0.01 0.05 -0.14 -0.04 7.15 7.01 1owaA1 TYR 91 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1owaA1 GLN 92 H 0.15 0.54 -0.25 -0.55 8.47 8.37 1owaA1 GLN 92 HA 0.08 -0.01 0.42 -0.75 4.36 4.09 1owaA1 GLN 92 HB2 0.09 0.04 0.14 -0.04 2.15 2.38 1owaA1 GLN 92 HB3 0.05 0.19 0.19 -0.04 2.02 2.40 1owaA1 GLN 92 HG2 0.02 -0.03 -0.16 -0.04 2.40 2.19 1owaA1 GLN 92 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 1owaA1 GLN 92 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 1owaA1 GLN 92 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1owaA1 LYS 93 H 0.02 0.45 -0.25 -0.55 8.42 8.09 1owaA1 LYS 93 HA -0.03 -0.02 0.42 -0.75 4.32 3.94 1owaA1 LYS 93 HB2 -0.00 0.27 0.19 -0.04 1.87 2.28 1owaA1 LYS 93 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1owaA1 LYS 93 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 1owaA1 LYS 93 HG3 0.00 0.15 0.09 -0.04 1.46 1.67 1owaA1 LYS 93 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1owaA1 LYS 93 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 1owaA1 LYS 93 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1owaA1 LYS 93 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1owaA1 HIS 94 H 0.01 0.42 -0.29 -0.55 8.41 8.01 1owaA1 HIS 94 HA -0.13 0.01 0.38 -0.75 4.63 4.14 1owaA1 HIS 94 HB2 -0.16 0.03 0.11 -0.04 3.26 3.21 1owaA1 HIS 94 HB3 -0.39 0.26 0.19 -0.04 3.20 3.22 1owaA1 HIS 94 HD2 -0.39 0.01 -0.10 -0.04 6.97 6.44 1owaA1 HIS 94 HE1 -0.07 -0.06 -0.35 -0.04 7.75 7.22 1owaA1 GLN 95 H -0.14 0.49 -0.19 -0.55 8.47 8.08 1owaA1 GLN 95 HA -0.19 0.02 0.43 -0.75 4.36 3.86 1owaA1 GLN 95 HB2 -0.05 0.22 0.22 -0.04 2.15 2.50 1owaA1 GLN 95 HB3 -0.03 -0.07 0.03 -0.04 2.02 1.90 1owaA1 GLN 95 HG2 -0.10 -0.05 0.04 -0.04 2.40 2.25 1owaA1 GLN 95 HG3 -0.35 0.22 0.05 -0.04 2.39 2.27 1owaA1 GLN 95 HE21 0.26 -0.00 -0.01 -0.04 6.97 7.18 1owaA1 GLN 95 HE22 0.24 -0.02 -0.02 -0.04 7.69 7.85 1owaA1 SER 96 H -0.06 0.55 -0.09 -0.55 8.46 8.31 1owaA1 SER 96 HA -0.02 0.02 0.47 -0.75 4.49 4.20 1owaA1 SER 96 HB2 -0.04 0.16 0.19 -0.04 3.95 4.21 1owaA1 SER 96 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.87 1owaA1 LEU 97 H -0.11 0.54 -0.19 -0.55 8.37 8.07 1owaA1 LEU 97 HA -0.02 0.00 0.48 -0.75 4.35 4.05 1owaA1 LEU 97 HB2 -0.19 0.18 0.10 -0.04 1.64 1.69 1owaA1 LEU 97 HB3 -0.20 -0.07 0.10 -0.04 1.64 1.43 1owaA1 LEU 97 HG -0.12 -0.01 0.09 -0.04 1.64 1.56 1owaA1 LEU 97 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.64 1owaA1 LEU 97 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.53 1owaA1 GLU 98 H -0.15 0.24 -0.73 -0.55 8.60 7.41 1owaA1 GLU 98 HA -0.13 0.01 0.46 -0.75 4.29 3.87 1owaA1 GLU 98 HB2 -0.31 0.07 0.16 -0.04 2.09 1.97 1owaA1 GLU 98 HB3 -0.10 0.32 0.30 -0.04 1.99 2.47 1owaA1 GLU 98 HG2 -0.03 -0.05 -0.15 -0.04 2.34 2.07 1owaA1 GLU 98 HG3 -0.09 -0.03 0.06 -0.04 2.34 2.23 1owaA1 ALA 99 H -0.01 0.49 -0.10 -0.55 8.40 8.23 1owaA1 ALA 99 HA 0.04 0.04 0.47 -0.75 4.34 4.13 1owaA1 ALA 99 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 1owaA1 GLU 100 H 0.11 0.34 -0.32 -0.55 8.60 8.18 1owaA1 GLU 100 HA 0.26 0.00 0.41 -0.75 4.29 4.21 1owaA1 GLU 100 HB2 0.28 0.14 0.26 -0.04 2.09 2.72 1owaA1 GLU 100 HB3 1.03 -0.04 0.06 -0.04 1.99 2.99 1owaA1 GLU 100 HG2 0.20 -0.05 0.04 -0.04 2.34 2.49 1owaA1 GLU 100 HG3 0.10 0.28 0.09 -0.04 2.34 2.76 1owaA1 VAL 101 H 0.26 0.67 -0.20 -0.55 8.24 8.43 1owaA1 VAL 101 HA 0.36 0.01 0.43 -0.75 4.13 4.17 1owaA1 VAL 101 HB 0.11 0.13 0.21 -0.04 2.12 2.53 1owaA1 VAL 101 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.96 1owaA1 VAL 101 HG23 0.18 -0.01 0.05 -0.04 0.95 1.14 1owaA1 GLN 102 H 0.11 0.51 -0.09 -0.55 8.47 8.46 1owaA1 GLN 102 HA 0.07 0.01 0.43 -0.75 4.36 4.12 1owaA1 GLN 102 HB2 0.05 0.12 0.19 -0.04 2.15 2.47 1owaA1 GLN 102 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1owaA1 GLN 102 HG2 0.05 -0.05 0.05 -0.04 2.40 2.41 1owaA1 GLN 102 HG3 0.05 0.14 0.12 -0.04 2.39 2.66 1owaA1 GLN 102 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 1owaA1 GLN 102 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 1owaA1 THR 103 H 0.08 0.62 -0.25 -0.55 8.28 8.17 1owaA1 THR 103 HA -0.00 -0.01 0.47 -0.75 4.39 4.09 1owaA1 THR 103 HB 0.10 0.06 0.21 -0.04 4.32 4.64 1owaA1 THR 103 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 1owaA1 LYS 104 H -0.06 0.91 -0.04 -0.55 8.42 8.67 1owaA1 LYS 104 HA -0.30 -0.02 0.43 -0.75 4.32 3.67 1owaA1 LYS 104 HB2 -1.01 0.13 0.17 -0.04 1.87 1.12 1owaA1 LYS 104 HB3 -0.31 0.09 0.14 -0.04 1.79 1.66 1owaA1 LYS 104 HG2 -0.80 0.01 0.01 -0.04 1.46 0.63 1owaA1 LYS 104 HG3 -0.86 -0.06 -0.05 -0.04 1.46 0.44 1owaA1 LYS 104 HD2 -0.34 -0.06 0.08 -0.04 1.69 1.33 1owaA1 LYS 104 HD3 -0.64 0.02 0.03 -0.04 1.68 1.05 1owaA1 LYS 104 HE2 0.02 0.07 0.06 -0.04 2.99 3.10 1owaA1 LYS 104 HE3 -0.33 -0.03 -0.00 -0.04 2.99 2.59 1owaA1 SER 105 H -0.16 0.57 -0.24 -0.55 8.46 8.08 1owaA1 SER 105 HA -0.53 0.02 0.41 -0.75 4.49 3.64 1owaA1 SER 105 HB2 -0.07 0.19 0.17 -0.04 3.95 4.21 1owaA1 SER 105 HB3 -0.13 -0.06 0.04 -0.04 3.93 3.73 1owaA1 ARG 106 H -0.12 0.48 -0.29 -0.55 8.46 7.98 1owaA1 ARG 106 HA -0.08 0.02 0.49 -0.75 4.34 4.02 1owaA1 ARG 106 HB2 -0.05 0.06 0.16 -0.04 1.90 2.04 1owaA1 ARG 106 HB3 -0.06 0.22 0.20 -0.04 1.80 2.12 1owaA1 ARG 106 HG2 -0.04 -0.06 -0.11 -0.04 1.67 1.41 1owaA1 ARG 106 HG3 -0.04 -0.04 0.08 -0.04 1.67 1.64 1owaA1 ARG 106 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 1owaA1 ARG 106 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 1owaA1 LEU 107 H -0.16 0.48 -0.24 -0.55 8.37 7.91 1owaA1 LEU 107 HA -0.09 -0.03 0.43 -0.75 4.35 3.91 1owaA1 LEU 107 HB2 -0.23 0.33 0.22 -0.04 1.64 1.91 1owaA1 LEU 107 HB3 -0.15 -0.07 0.07 -0.04 1.64 1.45 1owaA1 LEU 107 HG -0.09 0.14 0.07 -0.04 1.64 1.72 1owaA1 LEU 107 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1owaA1 LEU 107 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1owaA1 MET 108 H -0.26 0.32 -0.64 -0.55 8.47 7.35 1owaA1 MET 108 HA -0.21 -0.00 0.45 -0.75 4.52 4.00 1owaA1 MET 108 HB2 -0.28 0.43 0.29 -0.04 2.15 2.54 1owaA1 MET 108 HB3 -0.24 -0.09 0.06 -0.04 2.03 1.73 1owaA1 MET 108 HG2 -0.47 -0.06 0.02 -0.04 2.63 2.08 1owaA1 MET 108 HG3 -0.63 0.18 0.03 -0.04 2.56 2.10 1owaA1 MET 108 HE3 -1.78 -0.01 -0.07 -0.04 2.10 0.21 1owaA1 SER 109 H -0.13 0.33 -0.24 -0.55 8.46 7.87 1owaA1 SER 109 HA -0.07 0.01 0.47 -0.75 4.49 4.15 1owaA1 SER 109 HB2 -0.06 0.21 0.32 -0.04 3.95 4.37 1owaA1 SER 109 HB3 -0.04 -0.07 0.07 -0.04 3.93 3.85 1owaA1 GLU 110 H -0.06 0.85 0.08 -0.55 8.60 8.91 1owaA1 GLU 110 HA -0.01 0.01 0.42 -0.75 4.29 3.95 1owaA1 GLU 110 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1owaA1 GLU 110 HB3 -0.03 0.10 0.15 -0.04 1.99 2.16 1owaA1 GLU 110 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1owaA1 GLU 110 HG3 0.03 -0.02 -0.18 -0.04 2.34 2.13 1owaA1 LEU 111 H -0.06 0.74 -0.27 -0.55 8.37 8.24 1owaA1 LEU 111 HA 0.10 -0.04 0.41 -0.75 4.35 4.06 1owaA1 LEU 111 HB2 -0.08 0.12 0.24 -0.04 1.64 1.88 1owaA1 LEU 111 HB3 0.04 -0.07 0.02 -0.04 1.64 1.58 1owaA1 LEU 111 HG -0.11 0.23 0.06 -0.04 1.64 1.78 1owaA1 LEU 111 HD13 -0.21 -0.03 -0.10 -0.04 0.93 0.55 1owaA1 LEU 111 HD23 -0.20 -0.04 0.02 -0.04 0.89 0.63 1owaA1 GLU 112 H -0.03 0.57 -0.26 -0.55 8.60 8.33 1owaA1 GLU 112 HA -0.01 0.01 0.47 -0.75 4.29 4.02 1owaA1 GLU 112 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1owaA1 GLU 112 HB3 -0.03 0.15 0.22 -0.04 1.99 2.29 1owaA1 GLU 112 HG2 -0.02 -0.02 -0.17 -0.04 2.34 2.09 1owaA1 GLU 112 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29 1owaA1 LYS 113 H -0.02 0.57 -0.09 -0.55 8.42 8.33 1owaA1 LYS 113 HA -0.04 0.01 0.41 -0.75 4.32 3.95 1owaA1 LYS 113 HB2 -0.01 0.14 0.20 -0.04 1.87 2.15 1owaA1 LYS 113 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 1owaA1 LYS 113 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.39 1owaA1 LYS 113 HG3 -0.03 0.20 0.09 -0.04 1.46 1.69 1owaA1 LYS 113 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1owaA1 LYS 113 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1owaA1 LYS 113 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1owaA1 LYS 113 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1owaA1 THR 114 H 0.02 0.60 -0.33 -0.55 8.28 8.02 1owaA1 THR 114 HA -0.02 -0.04 0.37 -0.75 4.39 3.94 1owaA1 THR 114 HB 0.22 0.24 0.21 -0.04 4.32 4.94 1owaA1 THR 114 HG23 0.19 -0.05 -0.06 -0.04 1.22 1.26 1owaA1 ARG 115 H -0.02 0.50 -0.26 -0.55 8.46 8.14 1owaA1 ARG 115 HA -0.21 -0.03 0.42 -0.75 4.34 3.77 1owaA1 ARG 115 HB2 -0.07 -0.00 0.15 -0.04 1.90 1.94 1owaA1 ARG 115 HB3 -0.04 0.20 0.20 -0.04 1.80 2.12 1owaA1 ARG 115 HG2 0.01 0.02 -0.15 -0.04 1.67 1.50 1owaA1 ARG 115 HG3 -0.12 -0.06 0.07 -0.04 1.67 1.51 1owaA1 ARG 115 HD2 -0.27 -0.05 0.00 -0.04 3.22 2.87 1owaA1 ARG 115 HD3 -0.16 -0.03 -0.00 -0.04 3.22 2.99 1owaA1 GLU 116 H -0.07 0.36 -0.24 -0.55 8.60 8.11 1owaA1 GLU 116 HA -0.08 0.03 0.45 -0.75 4.29 3.92 1owaA1 GLU 116 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.05 1owaA1 GLU 116 HB3 -0.08 0.16 0.16 -0.04 1.99 2.19 1owaA1 GLU 116 HG2 -0.11 0.02 -0.12 -0.04 2.34 2.10 1owaA1 GLU 116 HG3 -0.08 -0.04 0.06 -0.04 2.34 2.24 1owaA1 GLU 117 H -0.13 0.34 -0.29 -0.55 8.60 7.97 1owaA1 GLU 117 HA -0.29 -0.04 0.37 -0.75 4.29 3.57 1owaA1 GLU 117 HB2 -0.15 0.18 0.22 -0.04 2.09 2.30 1owaA1 GLU 117 HB3 -0.36 -0.18 0.02 -0.04 1.99 1.43 1owaA1 GLU 117 HG2 -0.22 -0.06 -0.01 -0.04 2.34 2.00 1owaA1 GLU 117 HG3 -0.11 0.40 -0.21 -0.04 2.34 2.37 1owaA1 ARG 118 H -0.19 0.37 -0.44 -0.55 8.46 7.65 1owaA1 ARG 118 HA -0.15 -0.18 0.40 -0.75 4.34 3.65 1owaA1 ARG 118 HB2 -0.19 -0.04 0.13 -0.04 1.90 1.76 1owaA1 ARG 118 HB3 -0.13 0.18 0.09 -0.04 1.80 1.89 1owaA1 ARG 118 HG2 -0.04 0.27 -0.02 -0.04 1.67 1.84 1owaA1 ARG 118 HG3 -0.06 -0.16 0.09 -0.04 1.67 1.50 1owaA1 ARG 118 HD2 -0.20 -0.03 -0.01 -0.04 3.22 2.94 1owaA1 ARG 118 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.07 1owaA1 PHE 119 H 0.13 -0.04 0.21 -0.55 8.34 8.09 1owaA1 PHE 119 HA -0.08 0.14 0.59 -0.75 4.62 4.51 1owaA1 PHE 119 HB2 -0.06 -0.04 0.15 -0.04 3.15 3.17 1owaA1 PHE 119 HB3 -0.06 -0.01 0.13 -0.04 3.06 3.08 1owaA1 PHE 119 HD2 -0.06 -0.06 0.12 -0.04 7.28 7.24 1owaA1 PHE 119 HE2 -0.06 -0.09 0.07 -0.04 7.38 7.26 1owaA1 PHE 119 HZ -0.05 -0.05 0.04 -0.04 7.32 7.22 1owaA1 THR 120 H 0.10 0.08 0.15 -0.55 8.28 8.06 1owaA1 THR 120 HA -0.13 0.12 0.44 -0.75 4.39 4.07 1owaA1 THR 120 HB -0.05 0.11 0.14 -0.04 4.32 4.48 1owaA1 THR 120 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1owaA1 MET 121 H -0.08 0.14 0.14 -0.55 8.47 8.13 1owaA1 MET 121 HA 0.06 0.01 0.35 -0.75 4.52 4.19 1owaA1 MET 121 HB2 0.01 0.37 0.07 -0.04 2.15 2.55 1owaA1 MET 121 HB3 0.02 -0.01 0.23 -0.04 2.03 2.22 1owaA1 MET 121 HG2 0.03 -0.01 0.04 -0.04 2.63 2.65 1owaA1 MET 121 HG3 0.02 -0.08 -0.20 -0.04 2.56 2.25 1owaA1 MET 121 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1owaA1 GLY 122 H -0.12 0.07 -0.49 -0.55 8.43 7.34 1owaA1 GLY 122 HA2 0.03 0.13 0.74 -0.51 4.01 4.40 1owaA1 GLY 122 HA3 -0.01 0.16 0.27 -0.51 4.01 3.92 1owaA1 HIS 123 H 0.16 0.21 -0.01 -0.55 8.41 8.21 1owaA1 HIS 123 HA -0.01 0.17 0.46 -0.75 4.63 4.50 1owaA1 HIS 123 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.32 1owaA1 HIS 123 HB3 -0.03 0.07 0.03 -0.04 3.20 3.22 1owaA1 HIS 123 HD2 -0.10 0.05 0.03 -0.04 6.97 6.90 1owaA1 HIS 123 HE1 -0.02 0.02 0.05 -0.04 7.75 7.75 1owaA1 SER 124 H 0.10 0.13 -0.08 -0.55 8.46 8.06 1owaA1 SER 124 HA 0.07 0.11 0.45 -0.75 4.49 4.37 1owaA1 SER 124 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 1owaA1 SER 124 HB3 0.05 0.04 0.10 -0.04 3.93 4.08 1owaA1 ALA 125 H 0.04 0.10 -0.36 -0.55 8.40 7.64 1owaA1 ALA 125 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1owaA1 ALA 125 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1owaA1 HIS 126 H 0.10 0.22 -0.77 -0.55 8.41 7.42 1owaA1 HIS 126 HA -0.07 0.07 0.46 -0.75 4.63 4.33 1owaA1 HIS 126 HB2 -0.06 0.02 0.15 -0.04 3.26 3.33 1owaA1 HIS 126 HB3 0.00 0.30 0.24 -0.04 3.20 3.70 1owaA1 HIS 126 HD2 0.01 -0.01 -0.19 -0.04 6.97 6.73 1owaA1 HIS 126 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 1owaA1 GLU 127 H 0.12 0.34 -0.06 -0.55 8.60 8.45 1owaA1 GLU 127 HA 0.04 0.04 0.43 -0.75 4.29 4.04 1owaA1 GLU 127 HB2 0.05 0.17 0.21 -0.04 2.09 2.48 1owaA1 GLU 127 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 1owaA1 GLU 127 HG2 0.13 0.04 0.10 -0.04 2.34 2.57 1owaA1 GLU 127 HG3 0.06 -0.02 0.06 -0.04 2.34 2.40 1owaA1 GLU 128 H 0.02 0.37 -0.21 -0.55 8.60 8.23 1owaA1 GLU 128 HA 0.03 0.04 0.42 -0.75 4.29 4.03 1owaA1 GLU 128 HB2 0.00 0.12 0.13 -0.04 2.09 2.31 1owaA1 GLU 128 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1owaA1 GLU 128 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1owaA1 GLU 128 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1owaA1 THR 129 H -0.05 0.45 -0.23 -0.55 8.28 7.91 1owaA1 THR 129 HA 0.15 0.02 0.46 -0.75 4.39 4.27 1owaA1 THR 129 HB -0.21 0.14 0.21 -0.04 4.32 4.42 1owaA1 THR 129 HG23 -0.20 -0.02 -0.01 -0.04 1.22 0.94 1owaA1 LYS 130 H -0.14 0.59 -0.07 -0.55 8.42 8.25 1owaA1 LYS 130 HA -0.07 0.02 0.42 -0.75 4.32 3.94 1owaA1 LYS 130 HB2 -0.08 0.10 0.18 -0.04 1.87 2.04 1owaA1 LYS 130 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.68 1owaA1 LYS 130 HG2 -0.59 0.19 0.10 -0.04 1.46 1.12 1owaA1 LYS 130 HG3 -0.20 -0.05 -0.00 -0.04 1.46 1.17 1owaA1 LYS 130 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.60 1owaA1 LYS 130 HD3 -0.15 -0.02 0.02 -0.04 1.68 1.49 1owaA1 LYS 130 HE2 -0.04 0.00 0.00 -0.04 2.99 2.91 1owaA1 LYS 130 HE3 -0.46 0.02 -0.00 -0.04 2.99 2.51 1owaA1 ALA 131 H 0.01 0.51 -0.20 -0.55 8.40 8.17 1owaA1 ALA 131 HA 0.02 0.03 0.50 -0.75 4.34 4.14 1owaA1 ALA 131 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1owaA1 HIS 132 H 0.15 0.52 -0.13 -0.55 8.41 8.40 1owaA1 HIS 132 HA 0.03 0.01 0.43 -0.75 4.63 4.35 1owaA1 HIS 132 HB2 0.06 0.06 0.16 -0.04 3.26 3.50 1owaA1 HIS 132 HB3 0.10 0.10 0.20 -0.04 3.20 3.56 1owaA1 HIS 132 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.83 1owaA1 HIS 132 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1owaA1 ILE 133 H 0.07 0.57 -0.15 -0.55 8.25 8.19 1owaA1 ILE 133 HA -0.18 0.03 0.49 -0.75 4.18 3.77 1owaA1 ILE 133 HB 0.05 0.05 0.10 -0.04 1.89 2.05 1owaA1 ILE 133 HG12 -0.08 -0.02 -0.11 -0.04 1.49 1.24 1owaA1 ILE 133 HG13 -0.13 -0.05 0.07 -0.04 1.21 1.06 1owaA1 ILE 133 HG23 -0.01 0.04 0.06 -0.04 0.93 0.98 1owaA1 ILE 133 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1owaA1 GLU 134 H -0.01 0.47 -0.17 -0.55 8.60 8.35 1owaA1 GLU 134 HA -0.01 0.01 0.43 -0.75 4.29 3.97 1owaA1 GLU 134 HB2 0.00 0.10 0.22 -0.04 2.09 2.37 1owaA1 GLU 134 HB3 0.00 -0.06 0.04 -0.04 1.99 1.94 1owaA1 GLU 134 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.29 1owaA1 GLU 134 HG3 -0.01 0.29 0.18 -0.04 2.34 2.76 1owaA1 GLU 135 H -0.02 0.56 -0.21 -0.55 8.60 8.39 1owaA1 GLU 135 HA 0.05 0.03 0.48 -0.75 4.29 4.09 1owaA1 GLU 135 HB2 -0.02 0.14 0.17 -0.04 2.09 2.34 1owaA1 GLU 135 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1owaA1 GLU 135 HG2 0.02 -0.06 0.04 -0.04 2.34 2.31 1owaA1 GLU 135 HG3 0.02 0.20 0.10 -0.04 2.34 2.63 1owaA1 LEU 136 H -0.11 0.43 -0.20 -0.55 8.37 7.94 1owaA1 LEU 136 HA 0.01 0.02 0.44 -0.75 4.35 4.06 1owaA1 LEU 136 HB2 -0.18 0.15 0.21 -0.04 1.64 1.77 1owaA1 LEU 136 HB3 -0.11 -0.06 0.03 -0.04 1.64 1.46 1owaA1 LEU 136 HG -0.45 0.23 0.16 -0.04 1.64 1.55 1owaA1 LEU 136 HD13 -0.61 -0.03 -0.01 -0.04 0.93 0.24 1owaA1 LEU 136 HD23 -0.06 -0.03 0.00 -0.04 0.89 0.76 1owaA1 ARG 137 H -0.02 0.57 -0.19 -0.55 8.46 8.27 1owaA1 ARG 137 HA 0.06 0.01 0.42 -0.75 4.34 4.07 1owaA1 ARG 137 HB2 -0.05 0.06 0.12 -0.04 1.90 1.99 1owaA1 ARG 137 HB3 0.03 0.16 0.16 -0.04 1.80 2.11 1owaA1 ARG 137 HG2 0.09 -0.02 -0.16 -0.04 1.67 1.53 1owaA1 ARG 137 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1owaA1 ARG 137 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 1owaA1 ARG 137 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1owaA1 HIS 138 H 0.16 0.44 -0.24 -0.55 8.41 8.21 1owaA1 HIS 138 HA 0.07 0.03 0.45 -0.75 4.63 4.42 1owaA1 HIS 138 HB2 0.03 0.04 0.15 -0.04 3.26 3.44 1owaA1 HIS 138 HB3 0.04 0.14 0.18 -0.04 3.20 3.52 1owaA1 HIS 138 HD2 0.03 0.02 -0.06 -0.04 6.97 6.91 1owaA1 HIS 138 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1owaA1 LEU 139 H 0.14 0.46 -0.15 -0.55 8.37 8.27 1owaA1 LEU 139 HA -0.04 0.03 0.47 -0.75 4.35 4.06 1owaA1 LEU 139 HB2 0.09 0.03 0.13 -0.04 1.64 1.85 1owaA1 LEU 139 HB3 0.12 0.12 0.18 -0.04 1.64 2.02 1owaA1 LEU 139 HG 0.10 -0.04 -0.14 -0.04 1.64 1.53 1owaA1 LEU 139 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1owaA1 LEU 139 HD23 0.09 0.00 -0.00 -0.04 0.89 0.94 1owaA1 TRP 140 H 0.27 0.67 -0.13 -0.55 7.97 8.24 1owaA1 TRP 140 HA 0.14 -0.01 0.43 -0.75 4.62 4.43 1owaA1 TRP 140 HB2 -0.02 0.24 0.14 -0.04 3.23 3.54 1owaA1 TRP 140 HB3 -0.03 0.06 0.09 -0.04 3.23 3.30 1owaA1 TRP 140 HD1 0.07 0.04 0.02 -0.04 7.22 7.31 1owaA1 TRP 140 HE1 -2.02 -0.01 -0.02 -0.04 10.20 8.12 1owaA1 TRP 140 HE3 -0.06 0.04 -0.14 -0.04 7.59 7.39 1owaA1 TRP 140 HZ2 -1.06 0.02 0.09 -0.04 7.44 6.46 1owaA1 TRP 140 HZ3 -0.08 -0.00 -0.03 -0.04 7.13 6.98 1owaA1 TRP 140 HH2 -0.19 0.08 0.03 -0.04 7.19 7.07 1owaA1 ASP 141 H 0.19 0.63 -0.20 -0.55 8.40 8.46 1owaA1 ASP 141 HA 0.08 -0.01 0.43 -0.75 4.63 4.38 1owaA1 ASP 141 HB2 0.01 0.18 0.20 -0.04 2.71 3.05 1owaA1 ASP 141 HB3 0.04 -0.06 0.03 -0.04 2.70 2.66 1owaA1 LEU 142 H -0.08 0.43 -0.22 -0.55 8.37 7.96 1owaA1 LEU 142 HA -0.07 0.02 0.43 -0.75 4.35 3.98 1owaA1 LEU 142 HB2 -0.16 0.04 0.15 -0.04 1.64 1.63 1owaA1 LEU 142 HB3 -0.08 0.16 0.19 -0.04 1.64 1.87 1owaA1 LEU 142 HG -0.06 -0.05 0.02 -0.04 1.64 1.52 1owaA1 LEU 142 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.84 1owaA1 LEU 142 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.64 1owaA1 LEU 143 H -0.07 0.50 -0.11 -0.55 8.37 8.15 1owaA1 LEU 143 HA -0.10 0.04 0.41 -0.75 4.35 3.94 1owaA1 LEU 143 HB2 -0.07 0.03 0.14 -0.04 1.64 1.70 1owaA1 LEU 143 HB3 -0.14 0.13 0.17 -0.04 1.64 1.76 1owaA1 LEU 143 HG -0.28 -0.02 -0.16 -0.04 1.64 1.14 1owaA1 LEU 143 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.69 1owaA1 LEU 143 HD23 -0.39 -0.00 0.06 -0.04 0.89 0.52 1owaA1 LEU 144 H -0.22 0.58 -0.22 -0.55 8.37 7.97 1owaA1 LEU 144 HA -0.20 0.00 0.44 -0.75 4.35 3.84 1owaA1 LEU 144 HB2 -0.56 0.05 0.13 -0.04 1.64 1.22 1owaA1 LEU 144 HB3 -0.13 0.15 0.24 -0.04 1.64 1.85 1owaA1 LEU 144 HG -0.11 -0.06 0.03 -0.04 1.64 1.46 1owaA1 LEU 144 HD13 -0.09 -0.00 -0.00 -0.04 0.93 0.79 1owaA1 LEU 144 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1owaA1 GLU 145 H -0.07 0.73 -0.05 -0.55 8.60 8.65 1owaA1 GLU 145 HA -0.02 -0.01 0.42 -0.75 4.29 3.92 1owaA1 GLU 145 HB2 -0.02 0.01 0.14 -0.04 2.09 2.17 1owaA1 GLU 145 HB3 -0.04 0.15 0.20 -0.04 1.99 2.26 1owaA1 GLU 145 HG2 -0.02 -0.01 -0.15 -0.04 2.34 2.12 1owaA1 GLU 145 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 1owaA1 LEU 146 H -0.07 0.60 -0.28 -0.55 8.37 8.07 1owaA1 LEU 146 HA -0.04 -0.00 0.43 -0.75 4.35 3.98 1owaA1 LEU 146 HB2 -0.08 0.03 0.28 -0.04 1.64 1.83 1owaA1 LEU 146 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1owaA1 LEU 146 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 1owaA1 LEU 146 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 1owaA1 LEU 146 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 1owaA1 THR 147 H -0.07 0.72 -0.11 -0.55 8.28 8.27 1owaA1 THR 147 HA -0.00 0.02 0.49 -0.75 4.39 4.14 1owaA1 THR 147 HB -0.03 0.11 0.24 -0.04 4.32 4.61 1owaA1 THR 147 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.21 1owaA1 LEU 148 H 0.00 0.78 -0.01 -0.55 8.37 8.60 1owaA1 LEU 148 HA 0.04 -0.02 0.42 -0.75 4.35 4.03 1owaA1 LEU 148 HB2 -0.00 0.11 0.18 -0.04 1.64 1.89 1owaA1 LEU 148 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1owaA1 LEU 148 HG 0.03 0.13 0.06 -0.04 1.64 1.83 1owaA1 LEU 148 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1owaA1 LEU 148 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1owaA1 GLU 149 H -0.03 0.58 -0.33 -0.55 8.60 8.27 1owaA1 GLU 149 HA -0.03 -0.02 0.41 -0.75 4.29 3.89 1owaA1 GLU 149 HB2 -0.03 0.07 0.12 -0.04 2.09 2.20 1owaA1 GLU 149 HB3 -0.04 0.19 0.24 -0.04 1.99 2.34 1owaA1 GLU 149 HG2 -0.03 -0.00 -0.19 -0.04 2.34 2.07 1owaA1 GLU 149 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1owaA1 LYS 150 H -0.06 0.54 -0.14 -0.55 8.42 8.21 1owaA1 LYS 150 HA -0.05 0.05 0.50 -0.75 4.32 4.06 1owaA1 LYS 150 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.78 1owaA1 LYS 150 HB3 -0.05 0.04 0.14 -0.04 1.79 1.88 1owaA1 LYS 150 HG2 -0.05 0.24 0.32 -0.04 1.46 1.93 1owaA1 LYS 150 HG3 -0.14 -0.04 -0.02 -0.04 1.46 1.22 1owaA1 LYS 150 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1owaA1 LYS 150 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1owaA1 LYS 150 HE2 0.05 -0.05 0.07 -0.04 2.99 3.02 1owaA1 LYS 150 HE3 0.21 -0.01 0.05 -0.04 2.99 3.20 1owaA1 GLY 151 H -0.23 0.52 -0.16 -0.55 8.43 8.02 1owaA1 GLY 151 HA2 -0.27 -0.01 0.37 -0.51 4.01 3.59 1owaA1 GLY 151 HA3 -0.53 0.06 0.30 -0.51 4.01 3.33 1owaA1 ASP 152 H -0.09 0.44 -0.43 -0.55 8.40 7.78 1owaA1 ASP 152 HA -0.02 -0.02 0.41 -0.75 4.63 4.25 1owaA1 ASP 152 HB2 -0.03 0.25 0.19 -0.04 2.71 3.08 1owaA1 ASP 152 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.62 1owaA1 GLN 153 H -0.04 0.32 -0.18 -0.55 8.47 8.02 1owaA1 GLN 153 HA -0.01 0.04 0.46 -0.75 4.36 4.09 1owaA1 GLN 153 HB2 -0.03 0.15 0.17 -0.04 2.15 2.40 1owaA1 GLN 153 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.97 1owaA1 GLN 153 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1owaA1 GLN 153 HG3 -0.02 0.04 0.09 -0.04 2.39 2.45 1owaA1 GLN 153 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1owaA1 GLN 153 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1owaA1 LEU 154 H -0.02 0.25 -0.39 -0.55 8.37 7.66 1owaA1 LEU 154 HA 0.03 -0.01 0.39 -0.75 4.35 3.99 1owaA1 LEU 154 HB2 0.05 0.10 0.18 -0.04 1.64 1.93 1owaA1 LEU 154 HB3 0.27 -0.15 0.02 -0.04 1.64 1.74 1owaA1 LEU 154 HG -0.02 0.26 -0.08 -0.04 1.64 1.77 1owaA1 LEU 154 HD13 -0.06 -0.04 -0.31 -0.04 0.93 0.47 1owaA1 LEU 154 HD23 0.06 -0.06 -0.06 -0.04 0.89 0.79 1owaA1 LEU 155 H 0.01 0.30 -0.44 -0.55 8.37 7.69 1owaA1 LEU 155 HA -0.00 -0.14 0.45 -0.75 4.35 3.90 1owaA1 LEU 155 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1owaA1 LEU 155 HB3 0.00 0.26 0.19 -0.04 1.64 2.05 1owaA1 LEU 155 HG -0.01 -0.02 -0.22 -0.04 1.64 1.35 1owaA1 LEU 155 HD13 0.01 -0.05 0.03 -0.04 0.93 0.88 1owaA1 LEU 155 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1owaA1 ARG 156 H -0.05 -0.02 0.12 -0.55 8.46 7.96 1owaA1 ARG 156 HA -0.04 -0.04 0.22 -0.75 4.34 3.73 1owaA1 ARG 156 HB2 -0.02 0.30 -0.17 -0.04 1.90 1.97 1owaA1 ARG 156 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.79 1owaA1 ARG 156 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 1owaA1 ARG 156 HG3 -0.02 -0.05 -0.14 -0.04 1.67 1.42 1owaA1 ARG 156 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.16 1owaA1 ARG 156 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14