============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 29.747 27.056 35.595 -99.200 -91.000 PHE 30 1.000 23.125 16.188 34.881 -99.200 -91.000 HIS 31 0.900 19.124 22.357 37.767 -99.200 -91.000 HIS 47 0.900 14.508 22.645 33.896 -99.200 -91.000 PHE 48 1.000 20.293 18.332 28.867 -99.200 -91.000 PHE 59 1.000 15.853 18.081 25.831 -99.200 -91.000 TRP 67 1.040 8.087 25.171 35.316 -99.200 -91.000 TRP6 67 1.020 10.334 25.009 34.624 -99.200 -91.000 PHE 78 1.000 23.347 12.946 30.575 -99.200 -91.000 PHE 84 1.000 27.905 14.970 32.268 -99.200 -91.000 PHE 95 1.000 18.841 26.796 22.740 -99.200 -91.000 TYR 104 0.840 18.683 12.474 24.743 -99.200 -91.000 HIS 105 0.900 14.321 16.418 22.041 -99.200 -91.000 HIS 106 0.900 16.563 21.226 16.573 -99.200 -91.000 PHE 107 1.000 13.213 23.282 24.173 -99.200 -91.000 HIS 109 0.900 16.417 28.692 19.256 -99.200 -91.000 PHE 133 1.000 34.853 25.873 23.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2galA1 VAL 3 HA 0.00 -0.02 0.23 -0.75 4.13 3.59 2galA1 VAL 3 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 2galA1 VAL 3 HG13 -0.02 -0.00 0.11 -0.04 0.97 1.01 2galA1 VAL 3 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.71 2galA1 PRO 4 HA 0.04 0.18 0.82 -0.51 4.44 4.97 2galA1 PRO 4 HB2 0.03 -0.01 0.15 -0.04 2.28 2.40 2galA1 PRO 4 HB3 0.05 -0.03 0.14 -0.04 2.02 2.13 2galA1 PRO 4 HG2 0.01 -0.01 0.13 -0.04 2.03 2.13 2galA1 PRO 4 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 2galA1 PRO 4 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2galA1 PRO 4 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 2galA1 HIS 5 H 0.11 0.56 0.36 -0.55 8.41 8.90 2galA1 HIS 5 HA -0.01 0.11 0.78 -0.75 4.63 4.76 2galA1 HIS 5 HB2 -0.02 0.04 0.01 -0.04 3.26 3.25 2galA1 HIS 5 HB3 -0.02 -0.01 0.16 -0.04 3.20 3.29 2galA1 HIS 5 HD2 -0.00 -0.06 -0.52 -0.04 6.97 6.34 2galA1 HIS 5 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 2galA1 LYS 6 H -0.55 0.24 0.21 -0.55 8.42 7.77 2galA1 LYS 6 HA -0.01 0.37 1.05 -0.75 4.32 4.97 2galA1 LYS 6 HB2 -0.11 -0.02 0.09 -0.04 1.87 1.79 2galA1 LYS 6 HB3 -0.06 -0.03 -0.05 -0.04 1.79 1.61 2galA1 LYS 6 HG2 0.02 0.05 -0.02 -0.04 1.46 1.46 2galA1 LYS 6 HG3 -0.01 0.03 -0.35 -0.04 1.46 1.09 2galA1 LYS 6 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 2galA1 LYS 6 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.55 2galA1 LYS 6 HE2 -0.00 0.05 -0.09 -0.04 2.99 2.91 2galA1 LYS 6 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2galA1 SER 7 H 0.02 0.69 0.32 -0.55 8.46 8.95 2galA1 SER 7 HA -0.06 0.15 0.98 -0.75 4.49 4.80 2galA1 SER 7 HB2 0.11 -0.05 0.11 -0.04 3.95 4.08 2galA1 SER 7 HB3 0.05 0.06 -0.03 -0.04 3.93 3.97 2galA1 SER 8 H -0.02 0.15 0.15 -0.55 8.46 8.18 2galA1 SER 8 HA 0.00 0.14 0.70 -0.75 4.49 4.58 2galA1 SER 8 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.97 2galA1 SER 8 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 2galA1 LEU 9 H 0.01 0.83 0.21 -0.55 8.37 8.87 2galA1 LEU 9 HA 0.01 0.14 0.82 -0.75 4.35 4.57 2galA1 LEU 9 HB2 0.03 -0.02 -0.18 -0.04 1.64 1.43 2galA1 LEU 9 HB3 0.03 0.04 -0.07 -0.04 1.64 1.59 2galA1 LEU 9 HG 0.02 0.06 -0.57 -0.04 1.64 1.10 2galA1 LEU 9 HD13 0.03 -0.03 -0.29 -0.04 0.93 0.60 2galA1 LEU 9 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 2galA1 PRO 10 HA 0.01 0.07 0.42 -0.51 4.44 4.43 2galA1 PRO 10 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 2galA1 PRO 10 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2galA1 PRO 10 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2galA1 PRO 10 HG3 0.00 0.01 0.02 -0.04 2.03 2.03 2galA1 PRO 10 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 2galA1 PRO 10 HD3 0.01 0.21 -0.39 -0.04 3.65 3.44 2galA1 GLU 11 H 0.02 0.09 -0.07 -0.55 8.60 8.09 2galA1 GLU 11 HA 0.01 0.10 0.53 -0.75 4.29 4.17 2galA1 GLU 11 HB2 0.02 -0.06 0.08 -0.04 2.09 2.08 2galA1 GLU 11 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 2galA1 GLU 11 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2galA1 GLU 11 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2galA1 GLY 12 H 0.02 0.25 -0.65 -0.55 8.43 7.50 2galA1 GLY 12 HA2 0.03 0.38 0.36 -0.51 4.01 4.27 2galA1 GLY 12 HA3 0.03 0.10 0.48 -0.51 4.01 4.10 2galA1 ILE 13 H 0.05 0.28 0.17 -0.55 8.25 8.20 2galA1 ILE 13 HA 0.05 0.17 0.80 -0.75 4.18 4.45 2galA1 ILE 13 HB 0.10 -0.04 0.05 -0.04 1.89 1.95 2galA1 ILE 13 HG12 0.11 0.08 0.01 -0.04 1.49 1.65 2galA1 ILE 13 HG13 0.12 -0.02 -0.31 -0.04 1.21 0.95 2galA1 ILE 13 HG23 0.07 0.00 -0.28 -0.04 0.93 0.68 2galA1 ILE 13 HD13 0.25 -0.02 -0.11 -0.04 0.88 0.96 2galA1 ARG 14 H 0.06 0.18 0.09 -0.55 8.46 8.24 2galA1 ARG 14 HA 0.02 0.17 0.78 -0.75 4.34 4.55 2galA1 ARG 14 HB2 0.03 0.03 -0.11 -0.04 1.90 1.81 2galA1 ARG 14 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 2galA1 ARG 14 HG2 0.02 0.11 -0.32 -0.04 1.67 1.43 2galA1 ARG 14 HG3 0.03 -0.06 -0.46 -0.04 1.67 1.14 2galA1 ARG 14 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2galA1 ARG 14 HD3 0.02 0.01 -0.12 -0.04 3.22 3.09 2galA1 PRO 15 HA 0.05 0.10 0.17 -0.51 4.44 4.25 2galA1 PRO 15 HB2 0.03 0.03 0.03 -0.04 2.28 2.32 2galA1 PRO 15 HB3 0.03 -0.14 -0.14 -0.04 2.02 1.73 2galA1 PRO 15 HG2 0.01 0.02 0.04 -0.04 2.03 2.05 2galA1 PRO 15 HG3 0.00 0.11 -0.09 -0.04 2.03 2.01 2galA1 PRO 15 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2galA1 PRO 15 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2galA1 GLY 16 H 0.07 0.72 0.40 -0.55 8.43 9.07 2galA1 GLY 16 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 2galA1 GLY 16 HA3 0.05 0.16 0.88 -0.51 4.01 4.59 2galA1 THR 17 H 0.09 0.32 0.19 -0.55 8.28 8.33 2galA1 THR 17 HA 0.10 0.23 0.65 -0.75 4.39 4.62 2galA1 THR 17 HB 0.12 -0.06 0.17 -0.04 4.32 4.51 2galA1 THR 17 HG23 0.08 0.01 -0.15 -0.04 1.22 1.12 2galA1 VAL 18 H 0.13 0.70 0.24 -0.55 8.24 8.76 2galA1 VAL 18 HA 0.12 0.21 1.05 -0.75 4.13 4.75 2galA1 VAL 18 HB 0.27 -0.08 0.11 -0.04 2.12 2.39 2galA1 VAL 18 HG13 0.16 -0.02 -0.25 -0.04 0.97 0.82 2galA1 VAL 18 HG23 0.12 0.02 -0.18 -0.04 0.95 0.87 2galA1 LEU 19 H 0.07 0.70 0.32 -0.55 8.37 8.91 2galA1 LEU 19 HA -0.05 0.20 0.93 -0.75 4.35 4.67 2galA1 LEU 19 HB2 -0.00 -0.08 0.26 -0.04 1.64 1.78 2galA1 LEU 19 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.55 2galA1 LEU 19 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 2galA1 LEU 19 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2galA1 LEU 19 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2galA1 ARG 20 H -0.10 0.82 0.36 -0.55 8.46 9.00 2galA1 ARG 20 HA 0.06 0.30 1.13 -0.75 4.34 5.07 2galA1 ARG 20 HB2 0.18 -0.03 -0.05 -0.04 1.90 1.95 2galA1 ARG 20 HB3 0.05 -0.06 0.13 -0.04 1.80 1.88 2galA1 ARG 20 HG2 0.06 0.00 -0.22 -0.04 1.67 1.48 2galA1 ARG 20 HG3 0.10 0.02 -0.05 -0.04 1.67 1.69 2galA1 ARG 20 HD2 0.10 -0.01 -0.09 -0.04 3.22 3.18 2galA1 ARG 20 HD3 0.24 -0.01 -0.08 -0.04 3.22 3.33 2galA1 ILE 21 H 0.07 0.76 0.37 -0.55 8.25 8.91 2galA1 ILE 21 HA -0.03 0.29 1.24 -0.75 4.18 4.93 2galA1 ILE 21 HB 0.19 -0.07 0.10 -0.04 1.89 2.06 2galA1 ILE 21 HG12 -0.04 0.02 -0.09 -0.04 1.49 1.34 2galA1 ILE 21 HG13 -0.00 -0.10 -0.53 -0.04 1.21 0.55 2galA1 ILE 21 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 2galA1 ILE 21 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 2galA1 ARG 22 H -0.10 0.73 0.44 -0.55 8.46 8.98 2galA1 ARG 22 HA -0.32 0.33 1.19 -0.75 4.34 4.79 2galA1 ARG 22 HB2 -0.11 -0.07 0.17 -0.04 1.90 1.84 2galA1 ARG 22 HB3 -0.18 0.04 0.12 -0.04 1.80 1.74 2galA1 ARG 22 HG2 -0.07 0.07 0.09 -0.04 1.67 1.72 2galA1 ARG 22 HG3 -0.03 -0.08 -0.32 -0.04 1.67 1.21 2galA1 ARG 22 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2galA1 ARG 22 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.12 2galA1 GLY 23 H -0.98 0.51 0.40 -0.55 8.43 7.82 2galA1 GLY 23 HA2 -0.31 0.04 0.55 -0.51 4.01 3.77 2galA1 GLY 23 HA3 -0.46 0.06 0.39 -0.51 4.01 3.49 2galA1 LEU 24 H -0.15 0.73 0.28 -0.55 8.37 8.68 2galA1 LEU 24 HA -0.02 0.18 0.94 -0.75 4.35 4.71 2galA1 LEU 24 HB2 -0.07 -0.01 -0.11 -0.04 1.64 1.41 2galA1 LEU 24 HB3 -0.06 0.02 0.05 -0.04 1.64 1.62 2galA1 LEU 24 HG 0.01 0.06 -0.57 -0.04 1.64 1.09 2galA1 LEU 24 HD13 0.00 0.01 -0.39 -0.04 0.93 0.52 2galA1 LEU 24 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2galA1 VAL 25 H 0.15 0.55 0.15 -0.55 8.24 8.54 2galA1 VAL 25 HA -0.04 0.15 0.72 -0.75 4.13 4.22 2galA1 VAL 25 HB 0.11 0.12 0.21 -0.04 2.12 2.52 2galA1 VAL 25 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 2galA1 VAL 25 HG23 0.15 -0.01 -0.09 -0.04 0.95 0.95 2galA1 PRO 26 HA -0.00 0.10 0.41 -0.51 4.44 4.44 2galA1 PRO 26 HB2 -0.01 0.16 -0.02 -0.04 2.28 2.38 2galA1 PRO 26 HB3 -0.02 0.00 0.00 -0.04 2.02 1.96 2galA1 PRO 26 HG2 -0.02 -0.01 -0.14 -0.04 2.03 1.82 2galA1 PRO 26 HG3 -0.03 0.03 -0.17 -0.04 2.03 1.82 2galA1 PRO 26 HD2 -0.06 0.25 0.12 -0.04 3.68 3.96 2galA1 PRO 26 HD3 -0.06 0.13 0.06 -0.04 3.65 3.75 2galA1 PRO 27 HA 0.01 0.01 0.48 -0.51 4.44 4.43 2galA1 PRO 27 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 2galA1 PRO 27 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2galA1 PRO 27 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 2galA1 PRO 27 HG3 0.00 0.06 0.08 -0.04 2.03 2.12 2galA1 PRO 27 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2galA1 PRO 27 HD3 0.00 0.14 0.17 -0.04 3.65 3.93 2galA1 ASN 28 H 0.01 0.11 0.15 -0.55 8.53 8.24 2galA1 ASN 28 HA 0.00 0.02 0.31 -0.75 4.76 4.33 2galA1 ASN 28 HB2 -0.00 0.29 0.06 -0.04 2.88 3.19 2galA1 ASN 28 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 2galA1 ASN 28 HD21 0.00 -0.02 -0.11 -0.04 7.03 6.86 2galA1 ASN 28 HD22 -0.00 0.09 -0.20 -0.04 7.74 7.60 2galA1 ALA 29 H 0.01 0.22 -0.30 -0.55 8.40 7.78 2galA1 ALA 29 HA 0.00 0.04 0.48 -0.75 4.34 4.11 2galA1 ALA 29 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 2galA1 SER 30 H 0.00 0.08 0.22 -0.55 8.46 8.22 2galA1 SER 30 HA -0.01 0.20 0.94 -0.75 4.49 4.86 2galA1 SER 30 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.94 2galA1 SER 30 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 2galA1 ARG 31 H 0.01 0.18 0.29 -0.55 8.46 8.38 2galA1 ARG 31 HA -0.08 0.08 0.58 -0.75 4.34 4.16 2galA1 ARG 31 HB2 -0.16 0.25 0.14 -0.04 1.90 2.09 2galA1 ARG 31 HB3 -0.10 -0.05 0.07 -0.04 1.80 1.68 2galA1 ARG 31 HG2 -0.02 -0.15 -0.14 -0.04 1.67 1.31 2galA1 ARG 31 HG3 -0.00 0.01 -0.17 -0.04 1.67 1.47 2galA1 ARG 31 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.04 2galA1 ARG 31 HD3 -0.07 0.07 -0.12 -0.04 3.22 3.06 2galA1 PHE 32 H -0.39 0.59 0.30 -0.55 8.34 8.30 2galA1 PHE 32 HA -0.14 0.03 0.82 -0.75 4.62 4.57 2galA1 PHE 32 HB2 -0.25 0.28 0.14 -0.04 3.15 3.27 2galA1 PHE 32 HB3 -0.18 -0.06 -0.37 -0.04 3.06 2.41 2galA1 PHE 32 HD2 -0.28 0.01 -0.22 -0.04 7.28 6.74 2galA1 PHE 32 HE2 -0.58 -0.03 -0.19 -0.04 7.38 6.54 2galA1 PHE 32 HZ -1.89 -0.02 -0.19 -0.04 7.32 5.18 2galA1 HIS 33 H -0.31 0.57 0.32 -0.55 8.41 8.44 2galA1 HIS 33 HA -0.34 0.36 0.91 -0.75 4.63 4.80 2galA1 HIS 33 HB2 -0.15 -0.03 -0.09 -0.04 3.26 2.95 2galA1 HIS 33 HB3 -0.19 0.04 -0.23 -0.04 3.20 2.78 2galA1 HIS 33 HD2 0.10 0.01 -0.35 -0.04 6.97 6.68 2galA1 HIS 33 HE1 0.06 -0.01 -0.19 -0.04 7.75 7.57 2galA1 VAL 34 H 0.04 0.56 0.32 -0.55 8.24 8.61 2galA1 VAL 34 HA 0.11 0.29 1.03 -0.75 4.13 4.80 2galA1 VAL 34 HB 0.20 -0.06 0.16 -0.04 2.12 2.37 2galA1 VAL 34 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2galA1 VAL 34 HG23 0.19 -0.00 -0.15 -0.04 0.95 0.95 2galA1 ASN 35 H 0.15 0.72 0.32 -0.55 8.53 9.17 2galA1 ASN 35 HA 0.11 0.33 1.16 -0.75 4.76 5.61 2galA1 ASN 35 HB2 0.15 -0.03 0.08 -0.04 2.88 3.04 2galA1 ASN 35 HB3 0.11 0.00 -0.09 -0.04 2.79 2.77 2galA1 ASN 35 HD21 0.01 -0.01 -0.17 -0.04 7.03 6.82 2galA1 ASN 35 HD22 0.16 0.01 -0.13 -0.04 7.74 7.73 2galA1 LEU 36 H 0.02 0.66 0.31 -0.55 8.37 8.81 2galA1 LEU 36 HA 0.01 0.28 1.02 -0.75 4.35 4.91 2galA1 LEU 36 HB2 -0.08 -0.12 0.24 -0.04 1.64 1.64 2galA1 LEU 36 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2galA1 LEU 36 HG -0.19 -0.01 -0.15 -0.04 1.64 1.25 2galA1 LEU 36 HD13 -0.36 0.00 -0.10 -0.04 0.93 0.43 2galA1 LEU 36 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.84 2galA1 LEU 37 H 0.04 0.64 0.25 -0.55 8.37 8.75 2galA1 LEU 37 HA 0.02 0.20 1.04 -0.75 4.35 4.86 2galA1 LEU 37 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 2galA1 LEU 37 HB3 0.00 0.00 0.06 -0.04 1.64 1.66 2galA1 LEU 37 HG 0.05 -0.06 -0.30 -0.04 1.64 1.29 2galA1 LEU 37 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 2galA1 LEU 37 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 2galA1 CYS 38 H 0.01 0.60 0.22 -0.55 8.50 8.78 2galA1 CYS 38 HA 0.02 0.22 0.85 -0.75 4.58 4.92 2galA1 CYS 38 HB2 0.00 -0.13 0.12 -0.04 2.97 2.92 2galA1 CYS 38 HB3 0.01 0.07 0.22 -0.04 2.97 3.23 2galA1 GLY 39 H 0.01 0.26 -0.20 -0.55 8.43 7.95 2galA1 GLY 39 HA2 0.00 0.16 0.42 -0.51 4.01 4.08 2galA1 GLY 39 HA3 -0.00 -0.00 0.33 -0.51 4.01 3.82 2galA1 GLU 40 H -0.00 0.15 0.11 -0.55 8.60 8.31 2galA1 GLU 40 HA 0.00 0.22 0.76 -0.75 4.29 4.52 2galA1 GLU 40 HB2 -0.00 0.00 -0.01 -0.04 2.09 2.04 2galA1 GLU 40 HB3 -0.00 0.03 0.09 -0.04 1.99 2.07 2galA1 GLU 40 HG2 0.00 -0.04 -0.24 -0.04 2.34 2.03 2galA1 GLU 40 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.31 2galA1 GLU 41 H -0.01 -0.02 -0.13 -0.55 8.60 7.90 2galA1 GLU 41 HA -0.01 0.22 0.76 -0.75 4.29 4.51 2galA1 GLU 41 HB2 -0.01 0.09 0.04 -0.04 2.09 2.17 2galA1 GLU 41 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 2galA1 GLU 41 HG2 -0.01 -0.14 -0.02 -0.04 2.34 2.12 2galA1 GLU 41 HG3 -0.02 0.11 -0.13 -0.04 2.34 2.26 2galA1 GLN 42 H -0.01 0.12 0.11 -0.55 8.47 8.14 2galA1 GLN 42 HA -0.02 0.06 0.41 -0.75 4.36 4.07 2galA1 GLN 42 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.23 2galA1 GLN 42 HB3 -0.02 0.03 -0.06 -0.04 2.02 1.94 2galA1 GLN 42 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 2galA1 GLN 42 HG3 -0.01 0.01 0.03 -0.04 2.39 2.39 2galA1 GLN 42 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2galA1 GLN 42 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2galA1 GLY 43 H -0.05 0.15 0.12 -0.55 8.43 8.10 2galA1 GLY 43 HA2 -0.09 0.02 0.24 -0.51 4.01 3.67 2galA1 GLY 43 HA3 -0.06 0.09 0.40 -0.51 4.01 3.93 2galA1 SER 44 H -0.05 0.25 -0.32 -0.55 8.46 7.80 2galA1 SER 44 HA -0.04 0.02 0.31 -0.75 4.49 4.02 2galA1 SER 44 HB2 -0.03 0.13 -0.04 -0.04 3.95 3.98 2galA1 SER 44 HB3 -0.02 -0.07 -0.08 -0.04 3.93 3.71 2galA1 ASP 45 H -0.04 0.08 0.13 -0.55 8.40 8.02 2galA1 ASP 45 HA -0.11 0.10 0.41 -0.75 4.63 4.27 2galA1 ASP 45 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.74 2galA1 ASP 45 HB3 -0.02 0.11 0.08 -0.04 2.70 2.83 2galA1 ALA 46 H -0.09 0.54 0.32 -0.55 8.40 8.62 2galA1 ALA 46 HA 0.01 0.22 1.01 -0.75 4.34 4.82 2galA1 ALA 46 HB3 -0.03 -0.01 -0.08 -0.04 1.41 1.25 2galA1 ALA 47 H 0.08 0.58 0.27 -0.55 8.40 8.79 2galA1 ALA 47 HA 0.20 -0.01 0.49 -0.75 4.34 4.26 2galA1 ALA 47 HB3 0.23 0.01 0.00 -0.04 1.41 1.61 2galA1 LEU 48 H 0.07 0.25 0.05 -0.55 8.37 8.19 2galA1 LEU 48 HA -0.01 0.28 0.71 -0.75 4.35 4.57 2galA1 LEU 48 HB2 -0.24 0.09 -0.15 -0.04 1.64 1.30 2galA1 LEU 48 HB3 -0.29 -0.09 0.01 -0.04 1.64 1.22 2galA1 LEU 48 HG -0.15 0.01 -0.46 -0.04 1.64 1.00 2galA1 LEU 48 HD13 -0.47 0.01 -0.03 -0.04 0.93 0.40 2galA1 LEU 48 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.24 2galA1 HIS 49 H 0.06 0.62 0.26 -0.55 8.41 8.81 2galA1 HIS 49 HA 0.07 0.13 0.78 -0.75 4.63 4.85 2galA1 HIS 49 HB2 0.33 -0.03 -0.17 -0.04 3.26 3.35 2galA1 HIS 49 HB3 0.24 -0.03 -0.02 -0.04 3.20 3.35 2galA1 HIS 49 HD2 -0.21 -0.03 -0.24 -0.04 6.97 6.45 2galA1 HIS 49 HE1 -0.19 -0.01 -0.19 -0.04 7.75 7.32 2galA1 PHE 50 H -0.12 0.61 0.21 -0.55 8.34 8.49 2galA1 PHE 50 HA -0.68 0.15 0.83 -0.75 4.62 4.16 2galA1 PHE 50 HB2 -0.28 -0.02 -0.03 -0.04 3.15 2.78 2galA1 PHE 50 HB3 -0.24 0.06 0.25 -0.04 3.06 3.08 2galA1 PHE 50 HD2 -0.61 -0.02 -0.06 -0.04 7.28 6.55 2galA1 PHE 50 HE2 -0.09 -0.00 -0.15 -0.04 7.38 7.10 2galA1 PHE 50 HZ 0.10 0.01 -0.15 -0.04 7.32 7.25 2galA1 ASN 51 H -0.84 0.67 0.18 -0.55 8.53 8.00 2galA1 ASN 51 HA -0.70 0.38 1.18 -0.75 4.76 4.87 2galA1 ASN 51 HB2 -0.90 -0.08 -0.24 -0.04 2.88 1.61 2galA1 ASN 51 HB3 -0.44 -0.01 0.14 -0.04 2.79 2.43 2galA1 ASN 51 HD21 -0.14 -0.15 -0.19 -0.04 7.03 6.51 2galA1 ASN 51 HD22 -0.33 0.61 0.06 -0.04 7.74 8.04 2galA1 PRO 52 HA -0.54 0.05 0.63 -0.51 4.44 4.08 2galA1 PRO 52 HB2 -1.27 -0.04 -0.02 -0.04 2.28 0.90 2galA1 PRO 52 HB3 -0.65 0.03 -0.03 -0.04 2.02 1.33 2galA1 PRO 52 HG2 -2.28 0.02 -0.09 -0.04 2.03 -0.35 2galA1 PRO 52 HG3 -1.40 0.02 -0.09 -0.04 2.03 0.51 2galA1 PRO 52 HD2 -1.44 0.27 0.08 -0.04 3.68 2.55 2galA1 PRO 52 HD3 -1.53 0.12 -0.24 -0.04 3.65 1.96 2galA1 ARG 53 H -0.25 0.74 0.38 -0.55 8.46 8.77 2galA1 ARG 53 HA -0.19 0.15 1.11 -0.75 4.34 4.66 2galA1 ARG 53 HB2 -0.13 0.01 0.22 -0.04 1.90 1.96 2galA1 ARG 53 HB3 -0.11 -0.12 0.07 -0.04 1.80 1.61 2galA1 ARG 53 HG2 -0.16 -0.02 -0.10 -0.04 1.67 1.35 2galA1 ARG 53 HG3 -0.25 0.22 -0.23 -0.04 1.67 1.38 2galA1 ARG 53 HD2 -0.13 0.00 -0.09 -0.04 3.22 2.96 2galA1 ARG 53 HD3 -0.11 -0.04 -0.06 -0.04 3.22 2.97 2galA1 LEU 54 H -0.09 0.44 0.18 -0.55 8.37 8.34 2galA1 LEU 54 HA -0.03 0.06 0.52 -0.75 4.35 4.14 2galA1 LEU 54 HB2 -0.01 0.17 -0.08 -0.04 1.64 1.68 2galA1 LEU 54 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.60 2galA1 LEU 54 HG 0.04 -0.00 -0.18 -0.04 1.64 1.45 2galA1 LEU 54 HD13 0.06 -0.04 -0.23 -0.04 0.93 0.68 2galA1 LEU 54 HD23 -0.02 -0.04 -0.29 -0.04 0.89 0.51 2galA1 ASP 55 H -0.05 0.38 0.08 -0.55 8.40 8.27 2galA1 ASP 55 HA -0.02 0.14 0.50 -0.75 4.63 4.50 2galA1 ASP 55 HB2 -0.02 0.01 0.06 -0.04 2.71 2.72 2galA1 ASP 55 HB3 -0.02 0.01 0.14 -0.04 2.70 2.78 2galA1 THR 56 H -0.05 0.08 -0.36 -0.55 8.28 7.40 2galA1 THR 56 HA -0.03 0.25 0.93 -0.75 4.39 4.79 2galA1 THR 56 HB -0.04 0.02 0.08 -0.04 4.32 4.34 2galA1 THR 56 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.98 2galA1 SER 57 H -0.03 0.12 -0.25 -0.55 8.46 7.75 2galA1 SER 57 HA -0.02 0.05 0.43 -0.75 4.49 4.20 2galA1 SER 57 HB2 -0.01 0.14 -0.01 -0.04 3.95 4.03 2galA1 SER 57 HB3 0.00 -0.09 0.23 -0.04 3.93 4.04 2galA1 GLU 58 H -0.06 0.41 0.14 -0.55 8.60 8.54 2galA1 GLU 58 HA 0.01 0.06 0.28 -0.75 4.29 3.88 2galA1 GLU 58 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2galA1 GLU 58 HB3 -0.01 0.20 -0.03 -0.04 1.99 2.11 2galA1 GLU 58 HG2 -0.05 -0.03 -0.31 -0.04 2.34 1.90 2galA1 GLU 58 HG3 -0.07 -0.05 -0.27 -0.04 2.34 1.91 2galA1 VAL 59 H 0.04 0.28 0.09 -0.55 8.24 8.10 2galA1 VAL 59 HA -0.30 0.18 0.94 -0.75 4.13 4.20 2galA1 VAL 59 HB 0.27 -0.04 0.04 -0.04 2.12 2.36 2galA1 VAL 59 HG13 -0.62 -0.00 -0.28 -0.04 0.97 0.02 2galA1 VAL 59 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.64 2galA1 VAL 60 H -0.38 0.46 0.14 -0.55 8.24 7.92 2galA1 VAL 60 HA -0.01 0.32 1.06 -0.75 4.13 4.74 2galA1 VAL 60 HB -0.21 0.02 0.11 -0.04 2.12 2.00 2galA1 VAL 60 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 2galA1 VAL 60 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.66 2galA1 PHE 61 H 0.26 0.75 0.40 -0.55 8.34 9.19 2galA1 PHE 61 HA -0.11 0.37 1.08 -0.75 4.62 5.21 2galA1 PHE 61 HB2 0.17 -0.05 0.10 -0.04 3.15 3.32 2galA1 PHE 61 HB3 -0.34 0.02 0.03 -0.04 3.06 2.73 2galA1 PHE 61 HD2 -0.17 0.07 -0.19 -0.04 7.28 6.95 2galA1 PHE 61 HE2 0.12 -0.01 -0.18 -0.04 7.38 7.28 2galA1 PHE 61 HZ 0.58 -0.00 -0.16 -0.04 7.32 7.69 2galA1 ASN 62 H 0.10 0.50 0.37 -0.55 8.53 8.96 2galA1 ASN 62 HA 0.43 0.17 0.50 -0.75 4.76 5.11 2galA1 ASN 62 HB2 0.15 -0.01 -0.39 -0.04 2.88 2.60 2galA1 ASN 62 HB3 0.42 -0.02 -0.14 -0.04 2.79 3.01 2galA1 ASN 62 HD21 0.17 0.38 -0.12 -0.04 7.03 7.42 2galA1 ASN 62 HD22 -0.11 -0.06 -0.11 -0.04 7.74 7.43 2galA1 SER 63 H 0.41 0.17 0.17 -0.55 8.46 8.67 2galA1 SER 63 HA 0.26 0.20 0.57 -0.75 4.49 4.76 2galA1 SER 63 HB2 0.20 0.08 0.08 -0.04 3.95 4.27 2galA1 SER 63 HB3 0.43 0.10 -0.05 -0.04 3.93 4.36 2galA1 LYS 64 H -0.02 0.56 0.24 -0.55 8.42 8.64 2galA1 LYS 64 HA -0.29 0.27 0.73 -0.75 4.32 4.27 2galA1 LYS 64 HB2 -1.37 0.03 -0.26 -0.04 1.87 0.23 2galA1 LYS 64 HB3 -0.48 -0.08 0.04 -0.04 1.79 1.22 2galA1 LYS 64 HG2 -0.48 -0.08 -0.39 -0.04 1.46 0.47 2galA1 LYS 64 HG3 -0.79 0.03 -0.49 -0.04 1.46 0.17 2galA1 LYS 64 HD2 -1.49 0.05 -0.26 -0.04 1.69 -0.05 2galA1 LYS 64 HD3 -1.73 -0.01 -0.20 -0.04 1.68 -0.30 2galA1 LYS 64 HE2 -0.37 -0.04 -0.22 -0.04 2.99 2.32 2galA1 LYS 64 HE3 -0.37 0.01 -0.14 -0.04 2.99 2.45 2galA1 GLU 65 H -0.13 0.83 0.16 -0.55 8.60 8.90 2galA1 GLU 65 HA -0.07 0.06 0.93 -0.75 4.29 4.45 2galA1 GLU 65 HB2 -0.01 0.01 -0.09 -0.04 2.09 1.96 2galA1 GLU 65 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.96 2galA1 GLU 65 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2galA1 GLU 65 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 2galA1 GLN 66 H -0.07 0.16 0.13 -0.55 8.47 8.15 2galA1 GLN 66 HA -0.05 0.05 0.34 -0.75 4.36 3.94 2galA1 GLN 66 HB2 -0.03 0.03 -0.47 -0.04 2.15 1.64 2galA1 GLN 66 HB3 -0.03 0.05 0.29 -0.04 2.02 2.28 2galA1 GLN 66 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 2galA1 GLN 66 HG3 -0.02 0.02 0.08 -0.04 2.39 2.42 2galA1 GLN 66 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 2galA1 GLN 66 HE22 -0.02 0.03 -0.08 -0.04 7.69 7.58 2galA1 GLY 67 H -0.14 0.04 -0.36 -0.55 8.43 7.42 2galA1 GLY 67 HA2 -0.19 0.01 0.17 -0.51 4.01 3.48 2galA1 GLY 67 HA3 -0.10 0.11 0.37 -0.51 4.01 3.89 2galA1 SER 68 H -0.14 0.41 -0.56 -0.55 8.46 7.62 2galA1 SER 68 HA -0.10 0.13 0.97 -0.75 4.49 4.74 2galA1 SER 68 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2galA1 SER 68 HB3 -0.03 0.06 -0.14 -0.04 3.93 3.78 2galA1 TRP 69 H 0.18 0.12 0.13 -0.55 7.97 7.86 2galA1 TRP 69 HA 0.01 0.13 0.69 -0.75 4.62 4.70 2galA1 TRP 69 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.27 2galA1 TRP 69 HB3 0.00 0.09 0.06 -0.04 3.23 3.34 2galA1 TRP 69 HD1 -0.04 0.01 0.03 -0.04 7.22 7.18 2galA1 TRP 69 HE1 -0.09 0.00 -0.07 -0.04 10.20 10.01 2galA1 TRP 69 HE3 -0.02 0.13 -0.12 -0.04 7.59 7.54 2galA1 TRP 69 HZ2 -0.26 -0.00 -0.12 -0.04 7.44 7.01 2galA1 TRP 69 HZ3 -0.22 -0.04 -0.33 -0.04 7.13 6.50 2galA1 TRP 69 HH2 -0.84 -0.02 -0.17 -0.04 7.19 6.12 2galA1 GLY 70 H 0.35 0.33 0.25 -0.55 8.43 8.81 2galA1 GLY 70 HA2 0.13 0.15 0.62 -0.51 4.01 4.40 2galA1 GLY 70 HA3 0.17 -0.02 0.37 -0.51 4.01 4.02 2galA1 ARG 71 H 0.12 0.12 0.16 -0.55 8.46 8.29 2galA1 ARG 71 HA 0.09 0.10 0.71 -0.75 4.34 4.48 2galA1 ARG 71 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 2galA1 ARG 71 HB3 0.07 -0.02 0.16 -0.04 1.80 1.97 2galA1 ARG 71 HG2 0.06 0.17 -0.11 -0.04 1.67 1.75 2galA1 ARG 71 HG3 0.05 -0.03 0.09 -0.04 1.67 1.74 2galA1 ARG 71 HD2 0.04 -0.03 0.03 -0.04 3.22 3.21 2galA1 ARG 71 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2galA1 GLU 72 H 0.06 0.08 0.18 -0.55 8.60 8.38 2galA1 GLU 72 HA 0.16 0.19 0.60 -0.75 4.29 4.49 2galA1 GLU 72 HB2 0.03 -0.05 0.06 -0.04 2.09 2.08 2galA1 GLU 72 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 2galA1 GLU 72 HG2 -0.04 0.00 -0.04 -0.04 2.34 2.22 2galA1 GLU 72 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.36 2galA1 GLU 73 H 0.23 0.65 0.48 -0.55 8.60 9.42 2galA1 GLU 73 HA 0.10 0.14 0.86 -0.75 4.29 4.63 2galA1 GLU 73 HB2 0.33 -0.07 0.11 -0.04 2.09 2.43 2galA1 GLU 73 HB3 0.13 0.02 0.07 -0.04 1.99 2.18 2galA1 GLU 73 HG2 0.11 0.04 -0.01 -0.04 2.34 2.44 2galA1 GLU 73 HG3 0.24 0.07 -0.08 -0.04 2.34 2.54 2galA1 ARG 74 H 0.03 0.22 0.22 -0.55 8.46 8.38 2galA1 ARG 74 HA 0.09 0.32 1.16 -0.75 4.34 5.16 2galA1 ARG 74 HB2 0.02 -0.06 0.09 -0.04 1.90 1.91 2galA1 ARG 74 HB3 0.02 0.12 0.09 -0.04 1.80 1.98 2galA1 ARG 74 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 2galA1 ARG 74 HG3 0.03 -0.06 -0.37 -0.04 1.67 1.23 2galA1 ARG 74 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 2galA1 ARG 74 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 2galA1 GLY 75 H 0.13 0.31 0.25 -0.55 8.43 8.57 2galA1 GLY 75 HA2 -0.19 0.16 0.79 -0.51 4.01 4.26 2galA1 GLY 75 HA3 -0.18 0.03 0.30 -0.51 4.01 3.65 2galA1 PRO 76 HA 0.03 0.03 0.60 -0.51 4.44 4.59 2galA1 PRO 76 HB2 0.04 0.01 0.17 -0.04 2.28 2.45 2galA1 PRO 76 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.10 2galA1 PRO 76 HG2 -0.05 0.04 0.21 -0.04 2.03 2.19 2galA1 PRO 76 HG3 -0.09 0.03 0.18 -0.04 2.03 2.10 2galA1 PRO 76 HD2 -0.96 0.13 0.23 -0.04 3.68 3.04 2galA1 PRO 76 HD3 -0.19 0.08 0.29 -0.04 3.65 3.79 2galA1 GLY 77 H 0.08 0.21 0.24 -0.55 8.43 8.42 2galA1 GLY 77 HA2 0.06 0.11 0.38 -0.51 4.01 4.05 2galA1 GLY 77 HA3 0.08 0.09 0.40 -0.51 4.01 4.07 2galA1 VAL 78 H 0.03 0.19 0.03 -0.55 8.24 7.94 2galA1 VAL 78 HA -0.03 0.14 0.64 -0.75 4.13 4.13 2galA1 VAL 78 HB -0.01 -0.06 -0.25 -0.04 2.12 1.76 2galA1 VAL 78 HG13 0.01 0.04 0.10 -0.04 0.97 1.08 2galA1 VAL 78 HG23 0.07 -0.07 -0.19 -0.04 0.95 0.72 2galA1 PRO 79 HA -0.19 0.19 0.59 -0.51 4.44 4.52 2galA1 PRO 79 HB2 -0.49 -0.01 0.13 -0.04 2.28 1.87 2galA1 PRO 79 HB3 -0.25 0.09 0.00 -0.04 2.02 1.82 2galA1 PRO 79 HG2 -1.11 -0.05 -0.09 -0.04 2.03 0.75 2galA1 PRO 79 HG3 -1.46 0.05 -0.03 -0.04 2.03 0.55 2galA1 PRO 79 HD2 -0.30 -0.01 0.02 -0.04 3.68 3.35 2galA1 PRO 79 HD3 -0.45 0.36 0.14 -0.04 3.65 3.66 2galA1 PHE 80 H -0.04 0.16 -0.61 -0.55 8.34 7.30 2galA1 PHE 80 HA -0.01 0.20 0.71 -0.75 4.62 4.77 2galA1 PHE 80 HB2 -0.08 -0.05 -0.18 -0.04 3.15 2.80 2galA1 PHE 80 HB3 -0.02 0.03 -0.09 -0.04 3.06 2.94 2galA1 PHE 80 HD2 -0.28 -0.01 -0.16 -0.04 7.28 6.79 2galA1 PHE 80 HE2 -0.42 -0.03 -0.16 -0.04 7.38 6.72 2galA1 PHE 80 HZ 0.06 -0.02 -0.16 -0.04 7.32 7.16 2galA1 GLN 81 H 0.18 0.30 0.09 -0.55 8.47 8.49 2galA1 GLN 81 HA 0.07 0.13 0.79 -0.75 4.36 4.60 2galA1 GLN 81 HB2 0.06 -0.01 -0.04 -0.04 2.15 2.12 2galA1 GLN 81 HB3 0.05 0.08 -0.02 -0.04 2.02 2.08 2galA1 GLN 81 HG2 0.03 0.07 -0.06 -0.04 2.40 2.40 2galA1 GLN 81 HG3 0.03 -0.05 -0.57 -0.04 2.39 1.75 2galA1 GLN 81 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 2galA1 GLN 81 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2galA1 ARG 82 H 0.05 0.13 0.12 -0.55 8.46 8.20 2galA1 ARG 82 HA 0.05 0.12 0.39 -0.75 4.34 4.15 2galA1 ARG 82 HB2 0.03 -0.01 0.16 -0.04 1.90 2.04 2galA1 ARG 82 HB3 0.02 -0.07 0.06 -0.04 1.80 1.78 2galA1 ARG 82 HG2 0.02 0.03 0.07 -0.04 1.67 1.76 2galA1 ARG 82 HG3 0.03 -0.03 0.02 -0.04 1.67 1.66 2galA1 ARG 82 HD2 0.02 0.03 0.06 -0.04 3.22 3.29 2galA1 ARG 82 HD3 0.01 -0.18 0.11 -0.04 3.22 3.12 2galA1 GLY 83 H 0.04 0.67 0.13 -0.55 8.43 8.72 2galA1 GLY 83 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 2galA1 GLY 83 HA3 0.02 0.05 0.54 -0.51 4.01 4.11 2galA1 GLN 84 H 0.08 0.37 -0.04 -0.55 8.47 8.33 2galA1 GLN 84 HA 0.04 0.20 1.02 -0.75 4.36 4.87 2galA1 GLN 84 HB2 0.10 -0.01 0.04 -0.04 2.15 2.23 2galA1 GLN 84 HB3 0.08 0.09 0.06 -0.04 2.02 2.20 2galA1 GLN 84 HG2 0.04 0.03 -0.42 -0.04 2.40 2.02 2galA1 GLN 84 HG3 0.04 -0.05 -0.10 -0.04 2.39 2.24 2galA1 GLN 84 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 2galA1 GLN 84 HE22 0.02 -0.01 -0.13 -0.04 7.69 7.53 2galA1 PRO 85 HA -0.01 0.18 0.87 -0.51 4.44 4.96 2galA1 PRO 85 HB2 -0.07 0.01 0.10 -0.04 2.28 2.28 2galA1 PRO 85 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.03 2galA1 PRO 85 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 2galA1 PRO 85 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2galA1 PRO 85 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 2galA1 PRO 85 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2galA1 PHE 86 H -0.40 0.49 0.44 -0.55 8.34 8.31 2galA1 PHE 86 HA 0.06 0.16 0.74 -0.75 4.62 4.83 2galA1 PHE 86 HB2 0.24 -0.03 0.03 -0.04 3.15 3.35 2galA1 PHE 86 HB3 0.25 0.11 -0.24 -0.04 3.06 3.14 2galA1 PHE 86 HD2 0.17 0.03 -0.35 -0.04 7.28 7.09 2galA1 PHE 86 HE2 -0.11 0.01 -0.42 -0.04 7.38 6.82 2galA1 PHE 86 HZ -0.30 0.01 -0.33 -0.04 7.32 6.66 2galA1 GLU 87 H 0.27 0.23 0.20 -0.55 8.60 8.76 2galA1 GLU 87 HA 0.08 0.31 1.02 -0.75 4.29 4.95 2galA1 GLU 87 HB2 0.02 0.05 -0.04 -0.04 2.09 2.08 2galA1 GLU 87 HB3 0.08 -0.09 0.14 -0.04 1.99 2.07 2galA1 GLU 87 HG2 0.09 -0.04 -0.34 -0.04 2.34 2.01 2galA1 GLU 87 HG3 0.06 0.06 -0.06 -0.04 2.34 2.36 2galA1 VAL 88 H 0.27 0.79 0.37 -0.55 8.24 9.12 2galA1 VAL 88 HA 0.17 0.30 1.20 -0.75 4.13 5.04 2galA1 VAL 88 HB 0.29 -0.01 0.12 -0.04 2.12 2.48 2galA1 VAL 88 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.64 2galA1 VAL 88 HG23 0.47 -0.01 -0.15 -0.04 0.95 1.21 2galA1 LEU 89 H 0.08 0.69 0.39 -0.55 8.37 8.98 2galA1 LEU 89 HA 0.07 0.36 1.13 -0.75 4.35 5.15 2galA1 LEU 89 HB2 0.08 -0.09 0.19 -0.04 1.64 1.78 2galA1 LEU 89 HB3 0.08 0.01 -0.03 -0.04 1.64 1.67 2galA1 LEU 89 HG 0.08 -0.04 -0.16 -0.04 1.64 1.48 2galA1 LEU 89 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 2galA1 LEU 89 HD23 0.11 0.03 -0.08 -0.04 0.89 0.90 2galA1 ILE 90 H 0.03 0.71 0.30 -0.55 8.25 8.74 2galA1 ILE 90 HA 0.03 0.26 0.98 -0.75 4.18 4.69 2galA1 ILE 90 HB -0.05 -0.03 0.16 -0.04 1.89 1.93 2galA1 ILE 90 HG12 -0.26 0.02 -0.08 -0.04 1.49 1.14 2galA1 ILE 90 HG13 -0.18 -0.04 -0.28 -0.04 1.21 0.66 2galA1 ILE 90 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2galA1 ILE 90 HD13 -0.39 -0.00 -0.11 -0.04 0.88 0.34 2galA1 ILE 91 H 0.14 0.71 0.28 -0.55 8.25 8.83 2galA1 ILE 91 HA 0.14 0.28 1.11 -0.75 4.18 4.96 2galA1 ILE 91 HB 0.12 -0.09 0.13 -0.04 1.89 2.01 2galA1 ILE 91 HG12 0.10 0.03 -0.11 -0.04 1.49 1.47 2galA1 ILE 91 HG13 0.10 -0.11 -0.40 -0.04 1.21 0.76 2galA1 ILE 91 HG23 0.09 0.02 -0.18 -0.04 0.93 0.82 2galA1 ILE 91 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.82 2galA1 ALA 92 H 0.18 0.71 0.34 -0.55 8.40 9.08 2galA1 ALA 92 HA 0.13 0.13 0.76 -0.75 4.34 4.61 2galA1 ALA 92 HB3 0.20 0.00 0.06 -0.04 1.41 1.63 2galA1 SER 93 H -0.01 0.67 0.39 -0.55 8.46 8.97 2galA1 SER 93 HA 0.05 0.14 0.88 -0.75 4.49 4.81 2galA1 SER 93 HB2 0.07 -0.14 0.06 -0.04 3.95 3.90 2galA1 SER 93 HB3 0.04 -0.10 0.18 -0.04 3.93 4.02 2galA1 ASP 94 H 0.04 0.15 0.18 -0.55 8.40 8.22 2galA1 ASP 94 HA 0.04 0.13 0.50 -0.75 4.63 4.55 2galA1 ASP 94 HB2 0.02 -0.05 0.19 -0.04 2.71 2.83 2galA1 ASP 94 HB3 0.03 0.05 0.00 -0.04 2.70 2.74 2galA1 ASP 95 H 0.05 -0.00 -0.04 -0.55 8.40 7.86 2galA1 ASP 95 HA 0.10 0.29 0.94 -0.75 4.63 5.20 2galA1 ASP 95 HB2 0.05 0.03 0.09 -0.04 2.71 2.83 2galA1 ASP 95 HB3 0.03 0.02 0.02 -0.04 2.70 2.72 2galA1 GLY 96 H -0.13 0.08 -0.16 -0.55 8.43 7.67 2galA1 GLY 96 HA2 -1.46 0.07 0.38 -0.51 4.01 2.49 2galA1 GLY 96 HA3 -0.66 0.07 0.27 -0.51 4.01 3.18 2galA1 PHE 97 H -0.20 0.68 0.23 -0.55 8.34 8.50 2galA1 PHE 97 HA 0.03 0.32 1.04 -0.75 4.62 5.26 2galA1 PHE 97 HB2 0.10 -0.02 0.11 -0.04 3.15 3.29 2galA1 PHE 97 HB3 0.06 0.01 -0.11 -0.04 3.06 2.98 2galA1 PHE 97 HD2 0.22 0.06 -0.16 -0.04 7.28 7.36 2galA1 PHE 97 HE2 0.25 0.03 -0.13 -0.04 7.38 7.49 2galA1 PHE 97 HZ 0.19 0.00 -0.10 -0.04 7.32 7.37 2galA1 LYS 98 H 0.20 0.68 0.32 -0.55 8.42 9.07 2galA1 LYS 98 HA 0.20 0.18 1.01 -0.75 4.32 4.96 2galA1 LYS 98 HB2 0.13 -0.05 0.09 -0.04 1.87 2.00 2galA1 LYS 98 HB3 0.13 0.02 0.01 -0.04 1.79 1.91 2galA1 LYS 98 HG2 0.32 -0.02 -0.15 -0.04 1.46 1.57 2galA1 LYS 98 HG3 0.16 0.07 -0.04 -0.04 1.46 1.61 2galA1 LYS 98 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 2galA1 LYS 98 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 2galA1 LYS 98 HE2 0.07 0.01 -0.11 -0.04 2.99 2.92 2galA1 LYS 98 HE3 0.07 -0.00 -0.07 -0.04 2.99 2.95 2galA1 ALA 99 H 0.18 0.75 0.38 -0.55 8.40 9.16 2galA1 ALA 99 HA 0.08 0.26 1.00 -0.75 4.34 4.93 2galA1 ALA 99 HB3 0.33 -0.01 0.05 -0.04 1.41 1.74 2galA1 VAL 100 H 0.09 0.78 0.37 -0.55 8.24 8.93 2galA1 VAL 100 HA 0.13 0.16 0.97 -0.75 4.13 4.64 2galA1 VAL 100 HB 0.08 -0.02 0.16 -0.04 2.12 2.30 2galA1 VAL 100 HG13 0.07 -0.01 -0.35 -0.04 0.97 0.64 2galA1 VAL 100 HG23 0.08 -0.01 -0.21 -0.04 0.95 0.77 2galA1 VAL 101 H 0.10 0.61 0.21 -0.55 8.24 8.61 2galA1 VAL 101 HA 0.06 0.20 1.13 -0.75 4.13 4.77 2galA1 VAL 101 HB -0.16 0.05 0.13 -0.04 2.12 2.10 2galA1 VAL 101 HG13 -0.40 0.01 -0.06 -0.04 0.97 0.49 2galA1 VAL 101 HG23 -0.09 -0.03 -0.19 -0.04 0.95 0.61 2galA1 GLY 102 H 0.07 0.58 0.28 -0.55 8.43 8.82 2galA1 GLY 102 HA2 0.05 -0.02 0.40 -0.51 4.01 3.93 2galA1 GLY 102 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 2galA1 ASP 103 H 0.04 0.05 -0.08 -0.55 8.40 7.86 2galA1 ASP 103 HA 0.03 -0.05 0.29 -0.75 4.63 4.14 2galA1 ASP 103 HB2 0.02 0.51 0.18 -0.04 2.71 3.39 2galA1 ASP 103 HB3 0.02 -0.04 0.16 -0.04 2.70 2.80 2galA1 ALA 104 H 0.05 0.39 -0.38 -0.55 8.40 7.92 2galA1 ALA 104 HA 0.05 0.08 0.75 -0.75 4.34 4.46 2galA1 ALA 104 HB3 0.05 0.05 -0.05 -0.04 1.41 1.42 2galA1 GLN 105 H 0.05 0.13 0.12 -0.55 8.47 8.22 2galA1 GLN 105 HA 0.10 0.02 0.53 -0.75 4.36 4.26 2galA1 GLN 105 HB2 0.04 -0.02 0.14 -0.04 2.15 2.27 2galA1 GLN 105 HB3 0.04 0.04 -0.04 -0.04 2.02 2.03 2galA1 GLN 105 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.37 2galA1 GLN 105 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.33 2galA1 GLN 105 HE21 0.01 -0.03 -0.15 -0.04 6.97 6.76 2galA1 GLN 105 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.55 2galA1 TYR 106 H 0.24 0.69 0.55 -0.55 8.29 9.23 2galA1 TYR 106 HA 0.08 0.20 0.92 -0.75 4.56 5.01 2galA1 TYR 106 HB2 0.08 0.01 0.05 -0.04 3.06 3.15 2galA1 TYR 106 HB3 0.18 0.01 0.09 -0.04 2.98 3.22 2galA1 TYR 106 HD2 0.27 -0.01 -0.06 -0.04 7.15 7.31 2galA1 TYR 106 HE2 0.22 0.11 -0.15 -0.04 6.85 6.99 2galA1 HIS 107 H 0.21 0.33 0.34 -0.55 8.41 8.74 2galA1 HIS 107 HA -0.14 0.13 0.58 -0.75 4.63 4.44 2galA1 HIS 107 HB2 -0.41 0.14 -0.26 -0.04 3.26 2.69 2galA1 HIS 107 HB3 -0.05 -0.08 -0.12 -0.04 3.20 2.91 2galA1 HIS 107 HD2 -1.20 -0.08 -0.39 -0.04 6.97 5.26 2galA1 HIS 107 HE1 -0.11 0.01 0.02 -0.04 7.75 7.63 2galA1 HIS 108 H -0.81 0.27 0.14 -0.55 8.41 7.47 2galA1 HIS 108 HA -0.09 0.26 1.02 -0.75 4.63 5.06 2galA1 HIS 108 HB2 -0.14 -0.02 -0.06 -0.04 3.26 3.01 2galA1 HIS 108 HB3 -0.25 0.01 0.10 -0.04 3.20 3.01 2galA1 HIS 108 HD2 -0.15 0.01 -0.18 -0.04 6.97 6.60 2galA1 HIS 108 HE1 -0.11 -0.12 -0.34 -0.04 7.75 7.13 2galA1 PHE 109 H -0.18 0.68 0.21 -0.55 8.34 8.50 2galA1 PHE 109 HA -0.20 0.14 0.86 -0.75 4.62 4.67 2galA1 PHE 109 HB2 -0.11 -0.02 -0.06 -0.04 3.15 2.92 2galA1 PHE 109 HB3 0.10 -0.05 0.18 -0.04 3.06 3.26 2galA1 PHE 109 HD2 0.22 -0.08 -0.09 -0.04 7.28 7.29 2galA1 PHE 109 HE2 0.24 0.08 -0.10 -0.04 7.38 7.55 2galA1 PHE 109 HZ 0.21 -0.09 -0.28 -0.04 7.32 7.12 2galA1 ARG 110 H -0.39 0.17 0.09 -0.55 8.46 7.77 2galA1 ARG 110 HA -0.39 0.14 0.60 -0.75 4.34 3.94 2galA1 ARG 110 HB2 -0.12 -0.05 0.10 -0.04 1.90 1.79 2galA1 ARG 110 HB3 -0.24 -0.04 0.15 -0.04 1.80 1.63 2galA1 ARG 110 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.47 2galA1 ARG 110 HG3 -0.13 0.24 -0.22 -0.04 1.67 1.52 2galA1 ARG 110 HD2 -0.05 0.14 0.20 -0.04 3.22 3.47 2galA1 ARG 110 HD3 -0.03 -0.10 0.07 -0.04 3.22 3.11 2galA1 HIS 111 H -0.29 0.40 0.25 -0.55 8.41 8.22 2galA1 HIS 111 HA 0.03 0.01 0.43 -0.75 4.63 4.36 2galA1 HIS 111 HB2 -0.07 0.01 0.05 -0.04 3.26 3.21 2galA1 HIS 111 HB3 -0.03 0.09 -0.04 -0.04 3.20 3.18 2galA1 HIS 111 HD2 -0.12 0.18 -0.27 -0.04 6.97 6.72 2galA1 HIS 111 HE1 -1.46 -0.03 -0.14 -0.04 7.75 6.07 2galA1 ARG 112 H 0.23 0.02 0.26 -0.55 8.46 8.42 2galA1 ARG 112 HA 0.03 0.19 0.87 -0.75 4.34 4.68 2galA1 ARG 112 HB2 0.19 0.02 0.11 -0.04 1.90 2.18 2galA1 ARG 112 HB3 0.09 -0.05 0.02 -0.04 1.80 1.82 2galA1 ARG 112 HG2 -0.04 -0.00 -0.03 -0.04 1.67 1.55 2galA1 ARG 112 HG3 -0.19 0.19 -0.22 -0.04 1.67 1.41 2galA1 ARG 112 HD2 0.26 -0.01 -0.05 -0.04 3.22 3.39 2galA1 ARG 112 HD3 0.10 -0.08 -0.01 -0.04 3.22 3.20 2galA1 LEU 113 H 0.18 0.03 0.21 -0.55 8.37 8.24 2galA1 LEU 113 HA 0.05 0.22 0.83 -0.75 4.35 4.69 2galA1 LEU 113 HB2 0.13 -0.04 -0.04 -0.04 1.64 1.65 2galA1 LEU 113 HB3 0.06 0.06 0.03 -0.04 1.64 1.75 2galA1 LEU 113 HG 0.13 0.01 -0.10 -0.04 1.64 1.64 2galA1 LEU 113 HD13 0.05 -0.00 -0.17 -0.04 0.93 0.77 2galA1 LEU 113 HD23 0.06 0.04 -0.32 -0.04 0.89 0.62 2galA1 PRO 114 HA -0.07 0.07 0.48 -0.51 4.44 4.42 2galA1 PRO 114 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.19 2galA1 PRO 114 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 2galA1 PRO 114 HG2 0.01 -0.01 0.11 -0.04 2.03 2.09 2galA1 PRO 114 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2galA1 PRO 114 HD2 0.03 0.09 0.19 -0.04 3.68 3.94 2galA1 PRO 114 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 2galA1 LEU 115 H -0.22 0.20 0.21 -0.55 8.37 8.00 2galA1 LEU 115 HA -0.03 0.06 0.35 -0.75 4.35 3.98 2galA1 LEU 115 HB2 -0.34 -0.01 0.18 -0.04 1.64 1.43 2galA1 LEU 115 HB3 -0.10 0.12 -0.02 -0.04 1.64 1.60 2galA1 LEU 115 HG -0.59 0.03 -0.02 -0.04 1.64 1.02 2galA1 LEU 115 HD13 -0.05 0.03 -0.23 -0.04 0.93 0.64 2galA1 LEU 115 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.93 2galA1 ALA 116 H -0.04 -0.01 -0.27 -0.55 8.40 7.53 2galA1 ALA 116 HA 0.00 0.18 0.40 -0.75 4.34 4.17 2galA1 ALA 116 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2galA1 ARG 117 H 0.01 0.40 -0.44 -0.55 8.46 7.88 2galA1 ARG 117 HA 0.02 0.18 0.63 -0.75 4.34 4.41 2galA1 ARG 117 HB2 0.02 0.12 0.08 -0.04 1.90 2.08 2galA1 ARG 117 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 2galA1 ARG 117 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 2galA1 ARG 117 HG3 0.01 -0.06 0.00 -0.04 1.67 1.58 2galA1 ARG 117 HD2 0.01 0.04 0.09 -0.04 3.22 3.32 2galA1 ARG 117 HD3 0.00 -0.02 0.03 -0.04 3.22 3.20 2galA1 VAL 118 H 0.05 0.39 -0.24 -0.55 8.24 7.88 2galA1 VAL 118 HA 0.06 0.01 0.35 -0.75 4.13 3.79 2galA1 VAL 118 HB 0.10 0.07 0.12 -0.04 2.12 2.37 2galA1 VAL 118 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 2galA1 VAL 118 HG23 0.17 -0.02 -0.06 -0.04 0.95 0.99 2galA1 ARG 119 H 0.03 0.48 0.46 -0.55 8.46 8.88 2galA1 ARG 119 HA 0.03 0.41 0.99 -0.75 4.34 5.01 2galA1 ARG 119 HB2 0.01 -0.11 -0.21 -0.04 1.90 1.55 2galA1 ARG 119 HB3 0.01 -0.11 0.00 -0.04 1.80 1.66 2galA1 ARG 119 HG2 0.02 0.12 -0.58 -0.04 1.67 1.20 2galA1 ARG 119 HG3 0.01 0.15 -0.14 -0.04 1.67 1.65 2galA1 ARG 119 HD2 0.01 -0.13 -0.01 -0.04 3.22 3.04 2galA1 ARG 119 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2galA1 LEU 120 H 0.03 0.40 0.28 -0.55 8.37 8.53 2galA1 LEU 120 HA 0.02 0.22 0.86 -0.75 4.35 4.70 2galA1 LEU 120 HB2 0.01 0.01 -0.37 -0.04 1.64 1.26 2galA1 LEU 120 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 2galA1 LEU 120 HG 0.03 0.04 -0.30 -0.04 1.64 1.37 2galA1 LEU 120 HD13 -0.00 0.03 -0.22 -0.04 0.93 0.70 2galA1 LEU 120 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2galA1 VAL 121 H 0.04 0.60 0.32 -0.55 8.24 8.65 2galA1 VAL 121 HA 0.04 0.28 1.11 -0.75 4.13 4.81 2galA1 VAL 121 HB 0.08 -0.06 0.13 -0.04 2.12 2.22 2galA1 VAL 121 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 2galA1 VAL 121 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 2galA1 GLU 122 H 0.08 0.60 0.37 -0.55 8.60 9.11 2galA1 GLU 122 HA 0.12 0.43 1.10 -0.75 4.29 5.19 2galA1 GLU 122 HB2 0.07 -0.00 -0.07 -0.04 2.09 2.05 2galA1 GLU 122 HB3 0.11 -0.08 0.07 -0.04 1.99 2.05 2galA1 GLU 122 HG2 0.18 -0.05 -0.40 -0.04 2.34 2.03 2galA1 GLU 122 HG3 0.10 0.14 -0.06 -0.04 2.34 2.48 2galA1 VAL 123 H 0.14 0.69 0.35 -0.55 8.24 8.86 2galA1 VAL 123 HA 0.02 0.28 1.09 -0.75 4.13 4.77 2galA1 VAL 123 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 2galA1 VAL 123 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 2galA1 VAL 123 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 2galA1 GLY 124 H -0.43 0.50 0.36 -0.55 8.43 8.31 2galA1 GLY 124 HA2 -0.08 0.30 0.73 -0.51 4.01 4.44 2galA1 GLY 124 HA3 -0.12 -0.04 0.36 -0.51 4.01 3.70 2galA1 GLY 125 H -0.02 0.15 0.18 -0.55 8.43 8.20 2galA1 GLY 125 HA2 0.04 0.01 0.40 -0.51 4.01 3.96 2galA1 GLY 125 HA3 -0.02 0.09 0.95 -0.51 4.01 4.53 2galA1 ASP 126 H 0.04 0.63 0.32 -0.55 8.40 8.85 2galA1 ASP 126 HA -0.03 0.15 0.55 -0.75 4.63 4.54 2galA1 ASP 126 HB2 0.03 -0.08 0.24 -0.04 2.71 2.87 2galA1 ASP 126 HB3 -0.01 0.04 0.18 -0.04 2.70 2.87 2galA1 VAL 127 H -0.11 0.59 0.12 -0.55 8.24 8.29 2galA1 VAL 127 HA -0.23 0.16 0.74 -0.75 4.13 4.04 2galA1 VAL 127 HB -1.04 -0.02 -0.37 -0.04 2.12 0.65 2galA1 VAL 127 HG13 -0.26 0.00 -0.30 -0.04 0.97 0.38 2galA1 VAL 127 HG23 -0.39 -0.01 -0.25 -0.04 0.95 0.26 2galA1 GLN 128 H -0.11 0.75 0.23 -0.55 8.47 8.80 2galA1 GLN 128 HA -0.07 0.21 0.94 -0.75 4.36 4.68 2galA1 GLN 128 HB2 -0.06 -0.05 0.18 -0.04 2.15 2.17 2galA1 GLN 128 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 2galA1 GLN 128 HG2 -0.05 0.11 -0.07 -0.04 2.40 2.35 2galA1 GLN 128 HG3 -0.05 -0.04 -0.20 -0.04 2.39 2.06 2galA1 GLN 128 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 2galA1 GLN 128 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.67 2galA1 LEU 129 H -0.08 0.26 0.01 -0.55 8.37 8.01 2galA1 LEU 129 HA -0.14 -0.00 0.53 -0.75 4.35 3.98 2galA1 LEU 129 HB2 -0.07 0.07 0.09 -0.04 1.64 1.69 2galA1 LEU 129 HB3 -0.09 0.02 -0.19 -0.04 1.64 1.35 2galA1 LEU 129 HG -0.17 -0.03 -0.14 -0.04 1.64 1.26 2galA1 LEU 129 HD13 -0.09 0.00 -0.15 -0.04 0.93 0.65 2galA1 LEU 129 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.74 2galA1 ASP 130 H -0.17 0.56 0.46 -0.55 8.40 8.70 2galA1 ASP 130 HA -0.08 0.12 0.70 -0.75 4.63 4.61 2galA1 ASP 130 HB2 -0.14 -0.02 -0.02 -0.04 2.71 2.50 2galA1 ASP 130 HB3 -0.16 -0.03 -0.12 -0.04 2.70 2.35 2galA1 SER 131 H -0.12 0.36 0.32 -0.55 8.46 8.48 2galA1 SER 131 HA -0.08 0.14 0.53 -0.75 4.49 4.33 2galA1 SER 131 HB2 -0.04 0.01 -0.01 -0.04 3.95 3.87 2galA1 SER 131 HB3 -0.04 0.13 -0.14 -0.04 3.93 3.84 2galA1 VAL 132 H -0.11 0.28 0.14 -0.55 8.24 8.00 2galA1 VAL 132 HA -0.13 0.26 0.99 -0.75 4.13 4.49 2galA1 VAL 132 HB -0.45 -0.01 0.11 -0.04 2.12 1.73 2galA1 VAL 132 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.62 2galA1 VAL 132 HG23 -0.46 -0.01 -0.14 -0.04 0.95 0.30 2galA1 ARG 133 H -0.14 0.67 0.32 -0.55 8.46 8.76 2galA1 ARG 133 HA -0.21 0.18 0.96 -0.75 4.34 4.52 2galA1 ARG 133 HB2 -0.29 -0.02 0.07 -0.04 1.90 1.62 2galA1 ARG 133 HB3 -0.76 0.03 -0.04 -0.04 1.80 0.98 2galA1 ARG 133 HG2 -0.06 -0.08 -0.37 -0.04 1.67 1.12 2galA1 ARG 133 HG3 0.04 -0.01 -0.09 -0.04 1.67 1.57 2galA1 ARG 133 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2galA1 ARG 133 HD3 -0.11 0.02 0.09 -0.04 3.22 3.18 2galA1 ILE 134 H -0.33 0.22 0.15 -0.55 8.25 7.75 2galA1 ILE 134 HA -0.24 0.30 1.11 -0.75 4.18 4.59 2galA1 ILE 134 HB -0.09 -0.01 0.12 -0.04 1.89 1.87 2galA1 ILE 134 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.33 2galA1 ILE 134 HG13 -0.10 -0.08 -0.45 -0.04 1.21 0.54 2galA1 ILE 134 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 2galA1 ILE 134 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.72 2galA1 PHE 135 H -0.07 0.77 0.27 -0.55 8.34 8.76 2galA1 PHE 135 HA 0.03 0.24 0.79 -0.75 4.62 4.93 2galA1 PHE 135 HB2 0.03 -0.00 0.13 -0.04 3.15 3.26 2galA1 PHE 135 HB3 0.02 0.03 0.08 -0.04 3.06 3.15 2galA1 PHE 135 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 2galA1 PHE 135 HE2 0.01 0.00 -0.09 -0.04 7.38 7.27 2galA1 PHE 135 HZ 0.01 0.00 -0.08 -0.04 7.32 7.20