============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 9 0.900 41.280 -5.808 54.793 -99.200 -91.000 HIS 18 0.900 31.825 -7.312 46.517 -99.200 -91.000 PHE 27 1.000 48.622 -3.195 48.881 -99.200 -91.000 TRP 35 1.040 30.564 -6.361 43.219 -99.200 -91.000 TRP6 35 1.020 29.379 -5.667 45.142 -99.200 -91.000 PHE 39 1.000 39.423 -0.517 50.866 -99.200 -91.000 PHE 46 1.000 27.518 -5.725 33.739 -99.200 -91.000 HIS 58 0.900 29.604 14.991 32.052 -99.200 -91.000 TYR 59 0.840 24.042 14.286 29.471 -99.200 -91.000 TRP 66 1.040 24.383 -1.949 25.231 -99.200 -91.000 TRP6 66 1.020 23.469 -3.328 23.546 -99.200 -91.000 TYR 75 0.840 32.425 18.277 29.967 -99.200 -91.000 HIS 85 0.900 38.482 12.090 30.130 -99.200 -91.000 PHE 90 1.000 37.436 29.626 27.860 -99.200 -91.000 TRP 96 1.040 38.944 28.325 33.271 -99.200 -91.000 TRP6 96 1.020 37.018 27.394 32.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1autL1 GLN 49 H -0.02 0.15 0.11 -0.55 8.47 8.17 1autL1 GLN 49 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1autL1 GLN 49 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 1autL1 GLN 49 HA -0.01 0.01 0.19 -0.75 4.36 3.80 1autL1 GLN 49 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 1autL1 GLN 49 HB3 -0.00 0.04 0.15 -0.04 2.02 2.16 1autL1 GLN 49 HG2 -0.01 0.02 0.05 -0.04 2.40 2.42 1autL1 GLN 49 HG3 -0.01 -0.02 0.07 -0.04 2.39 2.38 1autL1 CYS 50 H -0.00 0.04 0.12 -0.55 8.50 8.11 1autL1 CYS 50 HA 0.03 0.21 0.82 -0.75 4.58 4.88 1autL1 CYS 50 HB2 0.02 -0.07 0.05 -0.04 2.97 2.92 1autL1 CYS 50 HB3 0.04 0.09 0.09 -0.04 2.97 3.15 1autL1 LEU 51 H -0.03 0.10 0.10 -0.55 8.37 8.00 1autL1 LEU 51 HA -0.05 0.13 0.60 -0.75 4.35 4.27 1autL1 LEU 51 HB2 -0.16 -0.01 -0.08 -0.04 1.64 1.35 1autL1 LEU 51 HB3 -0.07 0.05 0.01 -0.04 1.64 1.58 1autL1 LEU 51 HG 0.02 -0.05 -0.04 -0.04 1.64 1.54 1autL1 LEU 51 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 1autL1 LEU 51 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 1autL1 VAL 52 H -0.08 0.12 0.11 -0.55 8.24 7.85 1autL1 VAL 52 HA -0.09 0.07 0.57 -0.75 4.13 3.93 1autL1 VAL 52 HB -0.06 0.06 -0.04 -0.04 2.12 2.04 1autL1 VAL 52 HG13 -0.03 0.01 0.01 -0.04 0.97 0.93 1autL1 VAL 52 HG23 -0.05 -0.01 0.12 -0.04 0.95 0.97 1autL1 LEU 53 H -0.18 0.19 0.25 -0.55 8.37 8.08 1autL1 LEU 53 HA -0.18 0.19 0.83 -0.75 4.35 4.43 1autL1 LEU 53 HB2 -0.12 0.01 0.04 -0.04 1.64 1.52 1autL1 LEU 53 HB3 -0.73 0.01 0.01 -0.04 1.64 0.89 1autL1 LEU 53 HG -0.10 0.04 0.10 -0.04 1.64 1.65 1autL1 LEU 53 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.10 1autL1 LEU 53 HD23 -0.53 0.02 0.07 -0.04 0.89 0.41 1autL1 PRO 54 HA -0.06 0.12 0.40 -0.51 4.44 4.39 1autL1 PRO 54 HB2 -0.02 0.01 0.20 -0.04 2.28 2.43 1autL1 PRO 54 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1autL1 PRO 54 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.01 1autL1 PRO 54 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1autL1 PRO 54 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1autL1 PRO 54 HD3 -0.05 0.18 0.15 -0.04 3.65 3.88 1autL1 LEU 55 H -0.07 0.44 -0.63 -0.55 8.37 7.55 1autL1 LEU 55 HA -0.03 0.14 0.91 -0.75 4.35 4.62 1autL1 LEU 55 HB2 0.05 0.04 -0.10 -0.04 1.64 1.59 1autL1 LEU 55 HB3 0.04 0.01 0.06 -0.04 1.64 1.70 1autL1 LEU 55 HG 0.05 -0.10 -0.26 -0.04 1.64 1.29 1autL1 LEU 55 HD13 0.13 -0.00 -0.04 -0.04 0.93 0.97 1autL1 LEU 55 HD23 0.03 0.06 -0.17 -0.04 0.89 0.77 1autL1 GLU 56 H -0.05 0.07 0.13 -0.55 8.60 8.20 1autL1 GLU 56 HA -0.26 0.12 0.51 -0.75 4.29 3.91 1autL1 GLU 56 HB2 -0.05 -0.04 0.04 -0.04 2.09 2.00 1autL1 GLU 56 HB3 -0.08 0.07 0.03 -0.04 1.99 1.97 1autL1 GLU 56 HG2 -0.08 0.04 -0.01 -0.04 2.34 2.25 1autL1 GLU 56 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.26 1autL1 HIS 57 H -0.20 0.27 0.16 -0.55 8.41 8.10 1autL1 HIS 57 HA -0.32 0.11 0.65 -0.75 4.63 4.32 1autL1 HIS 57 HB2 -0.20 -0.05 0.04 -0.04 3.26 3.02 1autL1 HIS 57 HB3 0.12 0.03 -0.05 -0.04 3.20 3.25 1autL1 HIS 57 HD2 0.06 -0.10 -0.04 -0.04 6.97 6.85 1autL1 HIS 57 HE1 -0.04 -0.12 0.09 -0.04 7.75 7.63 1autL1 PRO 58 HA -0.14 0.05 0.42 -0.51 4.44 4.26 1autL1 PRO 58 HB2 -0.17 0.05 -0.00 -0.04 2.28 2.12 1autL1 PRO 58 HB3 -0.22 0.01 0.10 -0.04 2.02 1.87 1autL1 PRO 58 HG2 -0.58 0.01 0.09 -0.04 2.03 1.50 1autL1 PRO 58 HG3 -0.75 -0.04 0.07 -0.04 2.03 1.27 1autL1 PRO 58 HD2 -2.07 0.13 0.22 -0.04 3.68 1.92 1autL1 PRO 58 HD3 -0.95 0.11 0.14 -0.04 3.65 2.90 1autL1 CYS 59 H -0.27 0.07 -0.19 -0.55 8.50 7.57 1autL1 CYS 59 HA -0.12 0.20 0.80 -0.75 4.58 4.71 1autL1 CYS 59 HB2 -0.22 0.16 -0.02 -0.04 2.97 2.85 1autL1 CYS 59 HB3 -0.19 -0.10 0.11 -0.04 2.97 2.75 1autL1 ALA 60 H -0.12 0.10 0.11 -0.55 8.40 7.94 1autL1 ALA 60 HA 0.01 0.12 0.40 -0.75 4.34 4.11 1autL1 ALA 60 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 1autL1 SER 61 H -0.17 0.05 -0.05 -0.55 8.46 7.75 1autL1 SER 61 HA -0.11 0.13 0.54 -0.75 4.49 4.30 1autL1 SER 61 HB2 -0.11 0.10 0.04 -0.04 3.95 3.95 1autL1 SER 61 HB3 -0.16 -0.08 -0.04 -0.04 3.93 3.60 1autL1 LEU 62 H -0.09 0.17 0.10 -0.55 8.37 8.00 1autL1 LEU 62 HA -0.19 0.18 0.26 -0.75 4.35 3.84 1autL1 LEU 62 HB2 0.11 0.10 0.08 -0.04 1.64 1.88 1autL1 LEU 62 HB3 0.06 -0.11 0.02 -0.04 1.64 1.56 1autL1 LEU 62 HG 0.19 -0.01 -0.25 -0.04 1.64 1.54 1autL1 LEU 62 HD13 0.42 0.02 -0.00 -0.04 0.93 1.32 1autL1 LEU 62 HD23 0.29 0.02 -0.11 -0.04 0.89 1.06 1autL1 CYS 63 H -0.05 -0.01 -0.40 -0.55 8.50 7.49 1autL1 CYS 63 HA 0.03 0.32 0.57 -0.75 4.58 4.75 1autL1 CYS 63 HB2 -0.04 0.04 -0.20 -0.04 2.97 2.73 1autL1 CYS 63 HB3 -0.02 -0.01 -0.19 -0.04 2.97 2.71 1autL1 CYS 64 H -0.15 0.56 -0.62 -0.55 8.50 7.75 1autL1 CYS 64 HA -0.27 -0.04 0.21 -0.75 4.58 3.72 1autL1 CYS 64 HB2 -0.24 0.26 -0.38 -0.04 2.97 2.57 1autL1 CYS 64 HB3 -0.49 -0.02 0.05 -0.04 2.97 2.47 1autL1 GLY 65 H -0.22 -0.07 -0.74 -0.55 8.43 6.85 1autL1 GLY 65 HA2 -0.18 -0.02 0.28 -0.51 4.01 3.59 1autL1 GLY 65 HA3 -0.30 0.10 0.55 -0.51 4.01 3.85 1autL1 HIS 66 H -0.29 0.56 -0.11 -0.55 8.41 8.03 1autL1 HIS 66 HA -0.35 0.16 0.79 -0.75 4.63 4.48 1autL1 HIS 66 HB2 -0.48 0.13 0.03 -0.04 3.26 2.91 1autL1 HIS 66 HB3 -0.94 -0.08 0.14 -0.04 3.20 2.27 1autL1 HIS 66 HD2 -0.71 0.03 -0.09 -0.04 6.97 6.15 1autL1 HIS 66 HE1 -0.77 -0.09 -0.03 -0.04 7.75 6.81 1autL1 GLY 67 H -0.07 0.08 0.03 -0.55 8.43 7.92 1autL1 GLY 67 HA2 0.03 0.10 0.48 -0.51 4.01 4.12 1autL1 GLY 67 HA3 0.02 0.03 0.20 -0.51 4.01 3.75 1autL1 THR 68 H 0.01 0.50 0.25 -0.55 8.28 8.50 1autL1 THR 68 HA -0.00 0.10 0.71 -0.75 4.39 4.44 1autL1 THR 68 HB 0.00 0.06 -0.01 -0.04 4.32 4.33 1autL1 THR 68 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 1autL1 CYS 69 H 0.02 0.17 -0.02 -0.55 8.50 8.12 1autL1 CYS 69 HA 0.03 0.41 0.83 -0.75 4.58 5.10 1autL1 CYS 69 HB2 0.04 0.09 0.02 -0.04 2.97 3.08 1autL1 CYS 69 HB3 0.07 0.07 0.06 -0.04 2.97 3.13 1autL1 ILE 70 H 0.02 0.21 0.20 -0.55 8.25 8.13 1autL1 ILE 70 HA 0.01 0.12 0.35 -0.75 4.18 3.91 1autL1 ILE 70 HB 0.00 0.03 0.07 -0.04 1.89 1.95 1autL1 ILE 70 HG12 0.00 0.00 0.02 -0.04 1.49 1.48 1autL1 ILE 70 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 1autL1 ILE 70 HG23 -0.00 0.00 0.05 -0.04 0.93 0.94 1autL1 ILE 70 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83 1autL1 GLY 72 H 0.03 0.26 0.12 -0.55 8.43 8.29 1autL1 GLY 72 HA2 0.01 -0.05 0.17 -0.51 4.01 3.63 1autL1 GLY 72 HA3 0.01 -0.05 0.23 -0.51 4.01 3.69 1autL1 ILE 73 H 0.01 0.11 0.10 -0.55 8.25 7.92 1autL1 ILE 73 HA 0.01 0.09 0.39 -0.75 4.18 3.92 1autL1 ILE 73 HB 0.01 -0.10 0.12 -0.04 1.89 1.88 1autL1 ILE 73 HG12 0.00 0.04 0.07 -0.04 1.49 1.57 1autL1 ILE 73 HG13 0.00 -0.06 0.14 -0.04 1.21 1.25 1autL1 ILE 73 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 1autL1 ILE 73 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 1autL1 GLY 74 H 0.03 0.02 -0.10 -0.55 8.43 7.83 1autL1 GLY 74 HA2 0.06 0.19 0.44 -0.51 4.01 4.19 1autL1 GLY 74 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 1autL1 SER 75 H 0.05 0.17 -0.09 -0.55 8.46 8.05 1autL1 SER 75 HA 0.04 0.19 0.92 -0.75 4.49 4.89 1autL1 SER 75 HB2 -0.00 -0.14 0.03 -0.04 3.95 3.80 1autL1 SER 75 HB3 -0.04 0.05 -0.09 -0.04 3.93 3.80 1autL1 PHE 76 H -0.20 0.20 0.08 -0.55 8.34 7.87 1autL1 PHE 76 HA -0.00 0.23 1.01 -0.75 4.62 5.09 1autL1 PHE 76 HB2 0.01 -0.02 0.01 -0.04 3.15 3.12 1autL1 PHE 76 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.96 1autL1 PHE 76 HD2 0.02 -0.01 -0.05 -0.04 7.28 7.19 1autL1 PHE 76 HE2 0.03 0.03 0.01 -0.04 7.38 7.40 1autL1 PHE 76 HZ 0.02 0.00 0.01 -0.04 7.32 7.31 1autL1 SER 77 H 0.03 0.28 0.16 -0.55 8.46 8.39 1autL1 SER 77 HA -0.10 0.21 0.84 -0.75 4.49 4.69 1autL1 SER 77 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.85 1autL1 SER 77 HB3 -0.07 0.03 0.04 -0.04 3.93 3.90 1autL1 CYS 78 H -0.05 0.22 0.10 -0.55 8.50 8.22 1autL1 CYS 78 HA 0.02 0.09 0.68 -0.75 4.58 4.61 1autL1 CYS 78 HB2 -0.04 0.24 0.13 -0.04 2.97 3.26 1autL1 CYS 78 HB3 0.01 -0.02 -0.27 -0.04 2.97 2.65 1autL1 ASP 79 H 0.01 0.66 0.14 -0.55 8.40 8.66 1autL1 ASP 79 HA 0.01 0.11 0.63 -0.75 4.63 4.62 1autL1 ASP 79 HB2 0.01 -0.04 0.15 -0.04 2.71 2.79 1autL1 ASP 79 HB3 0.01 -0.12 0.33 -0.04 2.70 2.88 1autL1 CYS 80 H 0.03 0.32 0.07 -0.55 8.50 8.37 1autL1 CYS 80 HA 0.08 0.10 0.57 -0.75 4.58 4.57 1autL1 CYS 80 HB2 0.08 -0.02 0.08 -0.04 2.97 3.08 1autL1 CYS 80 HB3 0.19 0.11 -0.22 -0.04 2.97 3.01 1autL1 ARG 81 H 0.12 0.71 0.49 -0.55 8.46 9.24 1autL1 ARG 81 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 1autL1 ARG 81 HB2 0.22 0.10 -0.01 -0.04 1.90 2.17 1autL1 ARG 81 HB3 0.12 -0.08 0.09 -0.04 1.80 1.90 1autL1 ARG 81 HG2 0.05 -0.04 -0.03 -0.04 1.67 1.62 1autL1 ARG 81 HG3 0.07 0.00 -0.14 -0.04 1.67 1.56 1autL1 ARG 81 HD2 0.10 0.02 -0.05 -0.04 3.22 3.25 1autL1 ARG 81 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 1autL1 SER 82 H 0.02 0.06 0.15 -0.55 8.46 8.14 1autL1 SER 82 HA -0.12 0.04 0.45 -0.75 4.49 4.11 1autL1 SER 82 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.03 1autL1 SER 82 HB3 -0.69 0.01 0.07 -0.04 3.93 3.27 1autL1 GLY 83 H 0.01 0.18 0.25 -0.55 8.43 8.32 1autL1 GLY 83 HA2 0.02 0.17 0.46 -0.51 4.01 4.15 1autL1 GLY 83 HA3 -0.15 0.13 0.87 -0.51 4.01 4.35 1autL1 TRP 84 H 0.14 0.46 0.09 -0.55 7.97 8.12 1autL1 TRP 84 HE1 -0.04 -0.04 -0.07 -0.04 10.20 10.01 1autL1 TRP 84 HA -0.04 0.24 1.12 -0.75 4.62 5.19 1autL1 TRP 84 HB2 0.01 0.04 0.00 -0.04 3.23 3.24 1autL1 TRP 84 HB3 -0.03 0.04 0.05 -0.04 3.23 3.25 1autL1 TRP 84 HD1 -0.00 0.04 -0.23 -0.04 7.22 6.99 1autL1 TRP 84 HE3 -0.18 0.11 -0.65 -0.04 7.59 6.83 1autL1 TRP 84 HZ2 -0.13 -0.05 -0.05 -0.04 7.44 7.17 1autL1 TRP 84 HZ3 -0.11 0.08 -0.19 -0.04 7.13 6.88 1autL1 TRP 84 HH2 -0.08 -0.07 -0.05 -0.04 7.19 6.95 1autL1 GLU 85 H 0.33 0.71 0.24 -0.55 8.60 9.33 1autL1 GLU 85 HA 0.11 0.12 0.54 -0.75 4.29 4.31 1autL1 GLU 85 HB2 0.06 -0.10 0.04 -0.04 2.09 2.05 1autL1 GLU 85 HB3 0.06 0.19 -0.23 -0.04 1.99 1.97 1autL1 GLU 85 HG2 0.06 0.04 -0.60 -0.04 2.34 1.80 1autL1 GLU 85 HG3 0.09 -0.12 -0.46 -0.04 2.34 1.82 1autL1 GLY 86 H 0.06 0.21 0.13 -0.55 8.43 8.28 1autL1 GLY 86 HA2 0.05 0.09 0.38 -0.51 4.01 4.02 1autL1 GLY 86 HA3 0.12 0.10 0.91 -0.51 4.01 4.62 1autL1 ARG 87 H -0.01 0.18 0.17 -0.55 8.46 8.25 1autL1 ARG 87 HA -0.18 0.14 0.43 -0.75 4.34 3.97 1autL1 ARG 87 HB2 -0.22 0.02 0.16 -0.04 1.90 1.81 1autL1 ARG 87 HB3 -0.70 -0.01 0.14 -0.04 1.80 1.19 1autL1 ARG 87 HG2 -0.88 0.04 -0.12 -0.04 1.67 0.67 1autL1 ARG 87 HG3 -0.33 -0.00 0.10 -0.04 1.67 1.40 1autL1 ARG 87 HD2 -0.34 -0.01 0.03 -0.04 3.22 2.85 1autL1 ARG 87 HD3 -0.36 0.04 0.00 -0.04 3.22 2.86 1autL1 PHE 88 H 0.09 0.01 -0.08 -0.55 8.34 7.82 1autL1 PHE 88 HA 0.02 0.28 0.72 -0.75 4.62 4.89 1autL1 PHE 88 HB2 0.01 -0.09 -0.01 -0.04 3.15 3.02 1autL1 PHE 88 HB3 -0.03 0.27 0.17 -0.04 3.06 3.43 1autL1 PHE 88 HD2 0.06 0.05 0.06 -0.04 7.28 7.40 1autL1 PHE 88 HE2 0.09 0.04 0.03 -0.04 7.38 7.50 1autL1 PHE 88 HZ 0.07 0.05 0.03 -0.04 7.32 7.42 1autL1 CYS 89 H 0.08 0.24 -0.82 -0.55 8.50 7.45 1autL1 CYS 89 HA 0.16 0.05 -0.05 -0.75 4.58 3.98 1autL1 CYS 89 HB2 0.02 0.41 0.03 -0.04 2.97 3.39 1autL1 CYS 89 HB3 0.09 0.03 0.01 -0.04 2.97 3.05 1autL1 GLN 90 H 0.22 -0.16 -0.34 -0.55 8.47 7.64 1autL1 GLN 90 HE21 0.64 -0.16 0.08 -0.04 6.97 7.49 1autL1 GLN 90 HE22 0.32 0.11 0.02 -0.04 7.69 8.10 1autL1 GLN 90 HA 0.17 0.22 0.46 -0.75 4.36 4.46 1autL1 GLN 90 HB2 0.13 0.04 0.02 -0.04 2.15 2.31 1autL1 GLN 90 HB3 0.17 -0.04 -0.09 -0.04 2.02 2.02 1autL1 GLN 90 HG2 0.19 0.10 -0.31 -0.04 2.40 2.34 1autL1 GLN 90 HG3 0.15 0.02 -0.06 -0.04 2.39 2.46 1autL1 ARG 91 H 0.27 0.39 0.03 -0.55 8.46 8.61 1autL1 ARG 91 HA 0.22 0.10 0.76 -0.75 4.34 4.66 1autL1 ARG 91 HB2 0.14 0.04 -0.20 -0.04 1.90 1.84 1autL1 ARG 91 HB3 0.09 0.04 -0.07 -0.04 1.80 1.82 1autL1 ARG 91 HG2 0.12 0.04 -0.04 -0.04 1.67 1.75 1autL1 ARG 91 HG3 0.15 -0.15 0.02 -0.04 1.67 1.64 1autL1 ARG 91 HD2 0.07 0.06 -0.05 -0.04 3.22 3.25 1autL1 ARG 91 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.21 1autL1 GLU 92 H 0.02 0.10 0.16 -0.55 8.60 8.33 1autL1 GLU 92 HA -0.55 0.38 1.00 -0.75 4.29 4.37 1autL1 GLU 92 HB2 -0.84 0.04 0.01 -0.04 2.09 1.26 1autL1 GLU 92 HB3 -0.27 -0.10 0.10 -0.04 1.99 1.68 1autL1 GLU 92 HG2 -0.36 -0.15 -0.17 -0.04 2.34 1.62 1autL1 GLU 92 HG3 -0.73 0.31 0.10 -0.04 2.34 1.98 1autL1 VAL 93 H -0.29 0.88 0.12 -0.55 8.24 8.40 1autL1 VAL 93 HA -0.07 0.00 0.53 -0.75 4.13 3.84 1autL1 VAL 93 HB -0.01 -0.01 -0.37 -0.04 2.12 1.68 1autL1 VAL 93 HG13 -0.00 -0.02 -0.36 -0.04 0.97 0.55 1autL1 VAL 93 HG23 0.02 0.06 -0.38 -0.04 0.95 0.60 1autL1 SER 94 H -0.05 0.21 0.14 -0.55 8.46 8.22 1autL1 SER 94 HA -0.08 0.10 0.64 -0.75 4.49 4.40 1autL1 SER 94 HB2 -0.11 -0.10 0.09 -0.04 3.95 3.79 1autL1 SER 94 HB3 -0.11 0.04 0.06 -0.04 3.93 3.88 1autL1 PHE 95 H -0.27 0.08 0.24 -0.55 8.34 7.84 1autL1 PHE 95 HA 0.02 0.34 0.95 -0.75 4.62 5.17 1autL1 PHE 95 HB2 0.03 0.05 0.19 -0.04 3.15 3.37 1autL1 PHE 95 HB3 -0.00 0.07 -0.07 -0.04 3.06 3.02 1autL1 PHE 95 HD2 0.00 0.05 -0.03 -0.04 7.28 7.26 1autL1 PHE 95 HE2 0.00 0.06 -0.10 -0.04 7.38 7.30 1autL1 PHE 95 HZ 0.01 0.01 -0.02 -0.04 7.32 7.29 1autL1 LEU 96 H -0.34 -0.08 0.19 -0.55 8.37 7.59 1autL1 LEU 96 HA 0.02 0.22 0.91 -0.75 4.35 4.75 1autL1 LEU 96 HB2 -0.29 -0.08 0.07 -0.04 1.64 1.30 1autL1 LEU 96 HB3 -0.12 0.10 0.03 -0.04 1.64 1.61 1autL1 LEU 96 HG -1.06 -0.10 -0.09 -0.04 1.64 0.36 1autL1 LEU 96 HD13 -0.27 -0.01 0.02 -0.04 0.93 0.63 1autL1 LEU 96 HD23 0.06 0.03 0.13 -0.04 0.89 1.06 1autL1 ASN 97 H -0.10 0.06 0.03 -0.55 8.53 7.97 1autL1 ASN 97 HD21 -0.10 0.03 -0.06 -0.04 7.03 6.85 1autL1 ASN 97 HD22 -0.10 0.12 -0.14 -0.04 7.74 7.58 1autL1 ASN 97 HA -0.06 0.23 0.45 -0.75 4.76 4.63 1autL1 ASN 97 HB2 -0.07 -0.03 0.05 -0.04 2.88 2.79 1autL1 ASN 97 HB3 -0.08 0.21 -0.19 -0.04 2.79 2.69 1autL1 CYS 98 H -0.04 0.23 -0.02 -0.55 8.50 8.11 1autL1 CYS 98 HA -0.01 0.21 0.50 -0.75 4.58 4.53 1autL1 CYS 98 HB2 -0.02 0.04 -0.02 -0.04 2.97 2.93 1autL1 CYS 98 HB3 -0.00 0.01 0.01 -0.04 2.97 2.95 1autL1 SER 99 H -0.05 0.09 -0.45 -0.55 8.46 7.50 1autL1 SER 99 HA -0.03 0.19 0.47 -0.75 4.49 4.36 1autL1 SER 99 HB2 -0.04 0.06 0.04 -0.04 3.95 3.97 1autL1 SER 99 HB3 -0.05 -0.00 0.00 -0.04 3.93 3.84 1autL1 LEU 100 H -0.05 0.09 -0.14 -0.55 8.37 7.72 1autL1 LEU 100 HA -0.04 0.26 1.06 -0.75 4.35 4.88 1autL1 LEU 100 HB2 -0.08 -0.36 0.14 -0.04 1.64 1.29 1autL1 LEU 100 HB3 -0.08 0.29 -0.10 -0.04 1.64 1.71 1autL1 LEU 100 HG -0.09 -0.12 -0.21 -0.04 1.64 1.18 1autL1 LEU 100 HD13 -0.17 0.03 -0.22 -0.04 0.93 0.52 1autL1 LEU 100 HD23 -0.07 0.09 -0.15 -0.04 0.89 0.72 1autL1 ASP 101 H -0.02 0.24 0.13 -0.55 8.40 8.20 1autL1 ASP 101 HA -0.00 0.08 0.31 -0.75 4.63 4.26 1autL1 ASP 101 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.73 1autL1 ASP 101 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.61 1autL1 ASN 102 H -0.00 0.11 -0.36 -0.55 8.53 7.73 1autL1 ASN 102 HD21 0.08 0.12 -0.09 -0.04 7.03 7.11 1autL1 ASN 102 HD22 0.04 0.18 -0.25 -0.04 7.74 7.67 1autL1 ASN 102 HA 0.01 0.12 0.21 -0.75 4.76 4.35 1autL1 ASN 102 HB2 0.01 -0.05 -0.14 -0.04 2.88 2.66 1autL1 ASN 102 HB3 0.02 0.27 -0.05 -0.04 2.79 2.99 1autL1 GLY 103 H -0.00 0.32 -0.55 -0.55 8.43 7.65 1autL1 GLY 103 HA2 0.02 0.31 0.38 -0.51 4.01 4.21 1autL1 GLY 103 HA3 0.03 -0.05 0.29 -0.51 4.01 3.77 1autL1 GLY 104 H 0.01 0.61 -0.54 -0.55 8.43 7.97 1autL1 GLY 104 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 1autL1 GLY 104 HA3 0.02 0.13 0.73 -0.51 4.01 4.38 1autL1 CYS 105 H 0.02 0.21 -0.39 -0.55 8.50 7.80 1autL1 CYS 105 HA -0.01 0.05 0.42 -0.75 4.58 4.29 1autL1 CYS 105 HB2 0.03 0.10 -0.14 -0.04 2.97 2.92 1autL1 CYS 105 HB3 0.02 -0.11 -0.05 -0.04 2.97 2.79 1autL1 THR 106 H -0.08 0.45 0.24 -0.55 8.28 8.34 1autL1 THR 106 HA -0.05 0.15 0.60 -0.75 4.39 4.34 1autL1 THR 106 HB -0.25 0.05 0.30 -0.04 4.32 4.38 1autL1 THR 106 HG23 -0.39 -0.01 -0.01 -0.04 1.22 0.77 1autL1 HIS 107 H -0.05 0.08 -0.12 -0.55 8.41 7.77 1autL1 HIS 107 HA -0.15 0.22 0.87 -0.75 4.63 4.82 1autL1 HIS 107 HB2 -0.37 0.14 0.30 -0.04 3.26 3.29 1autL1 HIS 107 HB3 -0.80 -0.03 0.10 -0.04 3.20 2.43 1autL1 HIS 107 HD2 -0.55 -0.83 0.16 -0.04 6.97 5.71 1autL1 HIS 107 HE1 -0.49 0.05 -0.05 -0.04 7.75 7.22 1autL1 TYR 108 H -0.03 0.41 0.15 -0.55 8.29 8.27 1autL1 TYR 108 HA 0.01 0.21 0.75 -0.75 4.56 4.78 1autL1 TYR 108 HB2 0.03 -0.10 -0.08 -0.04 3.06 2.86 1autL1 TYR 108 HB3 0.01 0.07 -0.13 -0.04 2.98 2.89 1autL1 TYR 108 HD2 0.01 0.07 -0.37 -0.04 7.15 6.82 1autL1 TYR 108 HE2 -0.04 0.05 -0.14 -0.04 6.85 6.68 1autL1 CYS 109 H 0.11 0.22 0.15 -0.55 8.50 8.43 1autL1 CYS 109 HA 0.07 0.18 0.88 -0.75 4.58 4.96 1autL1 CYS 109 HB2 0.05 0.25 -0.06 -0.04 2.97 3.16 1autL1 CYS 109 HB3 0.03 -0.06 0.05 -0.04 2.97 2.95 1autL1 LEU 110 H 0.05 0.64 0.17 -0.55 8.37 8.68 1autL1 LEU 110 HA -0.01 0.13 0.91 -0.75 4.35 4.63 1autL1 LEU 110 HB2 0.03 0.04 0.10 -0.04 1.64 1.76 1autL1 LEU 110 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 1autL1 LEU 110 HG 0.08 -0.01 -0.28 -0.04 1.64 1.40 1autL1 LEU 110 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.82 1autL1 LEU 110 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1autL1 GLU 111 H -0.05 0.17 0.11 -0.55 8.60 8.28 1autL1 GLU 111 HA -0.10 0.08 0.86 -0.75 4.29 4.39 1autL1 GLU 111 HB2 -0.09 0.01 0.16 -0.04 2.09 2.13 1autL1 GLU 111 HB3 -0.11 0.19 0.07 -0.04 1.99 2.10 1autL1 GLU 111 HG2 -0.05 -0.14 -0.08 -0.04 2.34 2.03 1autL1 GLU 111 HG3 -0.04 0.03 -0.03 -0.04 2.34 2.26 1autL1 GLU 112 H -0.32 0.60 0.41 -0.55 8.60 8.74 1autL1 GLU 112 HA -0.30 0.12 0.69 -0.75 4.29 4.04 1autL1 GLU 112 HB2 -1.51 0.09 0.03 -0.04 2.09 0.65 1autL1 GLU 112 HB3 -0.96 -0.21 0.18 -0.04 1.99 0.96 1autL1 GLU 112 HG2 -0.22 0.05 -0.14 -0.04 2.34 1.99 1autL1 GLU 112 HG3 -0.15 -0.01 -0.08 -0.04 2.34 2.06 1autL1 VAL 113 H -0.64 0.08 0.14 -0.55 8.24 7.27 1autL1 VAL 113 HA -0.22 0.17 0.53 -0.75 4.13 3.85 1autL1 VAL 113 HB -0.25 -0.07 0.18 -0.04 2.12 1.94 1autL1 VAL 113 HG13 -0.09 0.01 -0.02 -0.04 0.97 0.84 1autL1 VAL 113 HG23 -0.16 0.01 0.06 -0.04 0.95 0.81 1autL1 GLY 114 H -0.63 0.03 0.08 -0.55 8.43 7.36 1autL1 GLY 114 HA2 -0.02 0.25 0.85 -0.51 4.01 4.57 1autL1 GLY 114 HA3 0.18 -0.03 0.34 -0.51 4.01 3.99 1autL1 TRP 115 H -0.63 0.07 -0.27 -0.55 7.97 6.60 1autL1 TRP 115 HE1 0.02 0.01 -0.14 -0.04 10.20 10.05 1autL1 TRP 115 HA -0.02 0.11 0.62 -0.75 4.62 4.58 1autL1 TRP 115 HB2 0.06 0.13 0.24 -0.04 3.23 3.61 1autL1 TRP 115 HB3 0.05 0.09 -0.10 -0.04 3.23 3.22 1autL1 TRP 115 HD1 0.03 0.26 -0.42 -0.04 7.22 7.05 1autL1 TRP 115 HE3 0.02 0.08 -0.25 -0.04 7.59 7.40 1autL1 TRP 115 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 1autL1 TRP 115 HZ3 0.01 0.03 0.01 -0.04 7.13 7.14 1autL1 TRP 115 HH2 0.01 0.03 0.01 -0.04 7.19 7.19 1autL1 ARG 116 H 0.31 0.40 0.06 -0.55 8.46 8.67 1autL1 ARG 116 HA -0.03 0.11 0.97 -0.75 4.34 4.64 1autL1 ARG 116 HB2 0.04 0.01 -0.29 -0.04 1.90 1.62 1autL1 ARG 116 HB3 0.01 -0.15 -0.50 -0.04 1.80 1.11 1autL1 ARG 116 HG2 0.06 0.06 -0.44 -0.04 1.67 1.31 1autL1 ARG 116 HG3 0.15 0.10 -0.26 -0.04 1.67 1.62 1autL1 ARG 116 HD2 0.14 -0.00 -0.74 -0.04 3.22 2.58 1autL1 ARG 116 HD3 0.08 -0.07 -0.28 -0.04 3.22 2.91 1autL1 ARG 117 H 0.09 0.74 0.29 -0.55 8.46 9.03 1autL1 ARG 117 HA 0.18 0.18 0.88 -0.75 4.34 4.83 1autL1 ARG 117 HB2 0.16 0.07 0.09 -0.04 1.90 2.19 1autL1 ARG 117 HB3 0.37 -0.00 -0.10 -0.04 1.80 2.03 1autL1 ARG 117 HG2 0.11 0.00 0.02 -0.04 1.67 1.77 1autL1 ARG 117 HG3 0.11 0.01 -0.09 -0.04 1.67 1.66 1autL1 ARG 117 HD2 0.21 0.03 -0.04 -0.04 3.22 3.38 1autL1 ARG 117 HD3 0.32 -0.05 -0.08 -0.04 3.22 3.37 1autL1 CYS 118 H 0.08 0.23 0.20 -0.55 8.50 8.46 1autL1 CYS 118 HA 0.07 0.21 0.92 -0.75 4.58 5.02 1autL1 CYS 118 HB2 0.02 0.02 -0.02 -0.04 2.97 2.96 1autL1 CYS 118 HB3 0.01 -0.03 0.14 -0.04 2.97 3.05 1autL1 SER 119 H 0.08 0.62 0.33 -0.55 8.46 8.95 1autL1 SER 119 HA 0.05 0.14 0.52 -0.75 4.49 4.44 1autL1 SER 119 HB2 0.16 -0.03 0.10 -0.04 3.95 4.13 1autL1 SER 119 HB3 0.10 0.08 -0.01 -0.04 3.93 4.07 1autL1 CYS 120 H 0.04 0.24 0.10 -0.55 8.50 8.33 1autL1 CYS 120 HA -0.21 0.10 0.97 -0.75 4.58 4.69 1autL1 CYS 120 HB2 0.05 0.16 -0.24 -0.04 2.97 2.90 1autL1 CYS 120 HB3 0.05 0.01 -0.14 -0.04 2.97 2.86 1autL1 ALA 121 H 0.02 0.11 0.09 -0.55 8.40 8.07 1autL1 ALA 121 HA -0.05 0.11 0.40 -0.75 4.34 4.04 1autL1 ALA 121 HB3 -0.40 0.02 0.03 -0.04 1.41 1.02 1autL1 PRO 122 HA 0.12 -0.01 0.46 -0.51 4.44 4.50 1autL1 PRO 122 HB2 0.11 -0.00 0.15 -0.04 2.28 2.49 1autL1 PRO 122 HB3 0.09 0.04 0.07 -0.04 2.02 2.18 1autL1 PRO 122 HG2 0.10 0.04 0.10 -0.04 2.03 2.23 1autL1 PRO 122 HG3 0.11 0.07 0.12 -0.04 2.03 2.29 1autL1 PRO 122 HD2 0.12 0.08 0.20 -0.04 3.68 4.04 1autL1 PRO 122 HD3 0.19 0.18 0.24 -0.04 3.65 4.22 1autL1 GLY 123 H 0.11 0.20 0.21 -0.55 8.43 8.40 1autL1 GLY 123 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1autL1 GLY 123 HA3 0.04 0.14 0.83 -0.51 4.01 4.52 1autL1 TYR 124 H 0.26 0.40 0.07 -0.55 8.29 8.47 1autL1 TYR 124 HA 0.03 0.16 0.79 -0.75 4.56 4.79 1autL1 TYR 124 HB2 0.05 0.10 -0.06 -0.04 3.06 3.10 1autL1 TYR 124 HB3 -0.06 -0.05 -0.18 -0.04 2.98 2.66 1autL1 TYR 124 HD2 0.01 0.08 -0.50 -0.04 7.15 6.69 1autL1 TYR 124 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.74 1autL1 LYS 125 H 0.09 0.81 0.27 -0.55 8.42 9.03 1autL1 LYS 125 HA 0.06 0.15 0.84 -0.75 4.32 4.62 1autL1 LYS 125 HB2 0.06 0.04 -0.05 -0.04 1.87 1.88 1autL1 LYS 125 HB3 0.05 0.03 0.04 -0.04 1.79 1.87 1autL1 LYS 125 HG2 0.04 0.04 -0.16 -0.04 1.46 1.34 1autL1 LYS 125 HG3 0.03 -0.03 -0.23 -0.04 1.46 1.19 1autL1 LYS 125 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 1autL1 LYS 125 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1autL1 LYS 125 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1autL1 LYS 125 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1autL1 LEU 126 H 0.04 0.15 0.12 -0.55 8.37 8.13 1autL1 LEU 126 HA -0.04 0.26 0.73 -0.75 4.35 4.55 1autL1 LEU 126 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.50 1autL1 LEU 126 HB3 0.02 0.03 0.05 -0.04 1.64 1.71 1autL1 LEU 126 HG 0.00 -0.08 -0.19 -0.04 1.64 1.33 1autL1 LEU 126 HD13 -0.06 0.11 -0.56 -0.04 0.93 0.37 1autL1 LEU 126 HD23 0.02 0.05 -0.18 -0.04 0.89 0.74 1autL1 GLY 127 H 0.01 0.81 0.32 -0.55 8.43 9.02 1autL1 GLY 127 HA2 0.16 0.15 0.33 -0.51 4.01 4.13 1autL1 GLY 127 HA3 0.22 -0.05 0.39 -0.51 4.01 4.06 1autL1 ASP 128 H 0.04 0.20 0.17 -0.55 8.40 8.26 1autL1 ASP 128 HA 0.01 0.18 0.50 -0.75 4.63 4.56 1autL1 ASP 128 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1autL1 ASP 128 HB3 -0.00 0.06 0.13 -0.04 2.70 2.84 1autL1 ASP 129 H 0.05 -0.10 -0.41 -0.55 8.40 7.39 1autL1 ASP 129 HA 0.01 0.19 0.45 -0.75 4.63 4.52 1autL1 ASP 129 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1autL1 ASP 129 HB3 0.03 -0.20 0.12 -0.04 2.70 2.61 1autL1 LEU 130 H 0.02 0.28 -0.41 -0.55 8.37 7.71 1autL1 LEU 130 HA 0.01 0.09 0.19 -0.75 4.35 3.89 1autL1 LEU 130 HB2 -0.00 0.25 0.07 -0.04 1.64 1.92 1autL1 LEU 130 HB3 0.01 -0.03 0.21 -0.04 1.64 1.78 1autL1 LEU 130 HG -0.00 0.09 -0.24 -0.04 1.64 1.44 1autL1 LEU 130 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1autL1 LEU 130 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1autL1 LEU 131 H -0.01 -0.25 -0.47 -0.55 8.37 7.10 1autL1 LEU 131 HA -0.01 0.20 0.77 -0.75 4.35 4.56 1autL1 LEU 131 HB2 -0.02 -0.12 -0.09 -0.04 1.64 1.38 1autL1 LEU 131 HB3 -0.01 0.20 -0.17 -0.04 1.64 1.62 1autL1 LEU 131 HG 0.00 0.15 -0.36 -0.04 1.64 1.40 1autL1 LEU 131 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1autL1 LEU 131 HD23 0.03 0.03 -0.16 -0.04 0.89 0.75 1autL1 GLN 132 H -0.04 -0.15 0.08 -0.55 8.47 7.81 1autL1 GLN 132 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1autL1 GLN 132 HE22 -0.03 0.06 -0.06 -0.04 7.69 7.62 1autL1 GLN 132 HA -0.20 0.19 0.80 -0.75 4.36 4.40 1autL1 GLN 132 HB2 -0.03 -0.11 0.14 -0.04 2.15 2.11 1autL1 GLN 132 HB3 -0.40 0.04 -0.09 -0.04 2.02 1.53 1autL1 GLN 132 HG2 -0.15 0.09 0.03 -0.04 2.40 2.32 1autL1 GLN 132 HG3 -0.11 0.07 0.02 -0.04 2.39 2.33 1autL1 CYS 133 H -0.41 0.23 0.20 -0.55 8.50 7.97 1autL1 CYS 133 HA -0.22 0.32 0.81 -0.75 4.58 4.74 1autL1 CYS 133 HB2 -0.90 0.02 0.06 -0.04 2.97 2.11 1autL1 CYS 133 HB3 -0.31 0.01 -0.13 -0.04 2.97 2.50 1autL1 HIS 134 H -0.02 0.79 0.33 -0.55 8.41 8.96 1autL1 HIS 134 HA 0.07 0.19 0.90 -0.75 4.63 5.04 1autL1 HIS 134 HB2 -0.01 0.00 -0.05 -0.04 3.26 3.17 1autL1 HIS 134 HB3 -0.02 0.07 0.05 -0.04 3.20 3.27 1autL1 HIS 134 HD2 -0.01 0.03 -0.17 -0.04 6.97 6.78 1autL1 HIS 134 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 1autL1 PRO 135 HA -0.53 0.08 0.53 -0.51 4.44 4.02 1autL1 PRO 135 HB2 -0.09 0.03 0.12 -0.04 2.28 2.29 1autL1 PRO 135 HB3 -0.21 0.09 0.13 -0.04 2.02 1.98 1autL1 PRO 135 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1autL1 PRO 135 HG3 -0.23 0.05 0.06 -0.04 2.03 1.88 1autL1 PRO 135 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1autL1 PRO 135 HD3 0.11 0.15 0.24 -0.04 3.65 4.11 1autL1 ALA 136 H -0.18 0.80 0.49 -0.55 8.40 8.97 1autL1 ALA 136 HA -0.03 0.17 0.84 -0.75 4.34 4.57 1autL1 ALA 136 HB3 -0.00 -0.03 -0.12 -0.04 1.41 1.22 1autL1 VAL 137 H -0.10 0.13 0.15 -0.55 8.24 7.88 1autL1 VAL 137 HA -0.02 0.21 0.81 -0.75 4.13 4.38 1autL1 VAL 137 HB 0.03 -0.12 0.09 -0.04 2.12 2.08 1autL1 VAL 137 HG13 0.01 0.01 -0.14 -0.04 0.97 0.82 1autL1 VAL 137 HG23 -0.01 0.06 -0.18 -0.04 0.95 0.78 1autL1 LYS 138 H -0.03 0.12 0.12 -0.55 8.42 8.07 1autL1 LYS 138 HA -0.17 0.14 0.54 -0.75 4.32 4.08 1autL1 LYS 138 HB2 -0.12 -0.02 0.13 -0.04 1.87 1.83 1autL1 LYS 138 HB3 -0.45 0.02 0.02 -0.04 1.79 1.34 1autL1 LYS 138 HG2 -0.19 0.01 0.04 -0.04 1.46 1.29 1autL1 LYS 138 HG3 -0.22 -0.01 0.02 -0.04 1.46 1.21 1autL1 LYS 138 HD2 -1.50 -0.01 -0.06 -0.04 1.69 0.08 1autL1 LYS 138 HD3 -0.60 0.05 0.13 -0.04 1.68 1.22 1autL1 LYS 138 HE2 -0.12 0.01 0.03 -0.04 2.99 2.87 1autL1 LYS 138 HE3 -0.15 -0.01 0.01 -0.04 2.99 2.79 1autL1 PHE 139 H 0.08 -0.02 -0.13 -0.55 8.34 7.72 1autL1 PHE 139 HA 0.45 0.31 0.96 -0.75 4.62 5.58 1autL1 PHE 139 HB2 -0.05 -0.07 0.15 -0.04 3.15 3.14 1autL1 PHE 139 HB3 -0.11 0.05 0.07 -0.04 3.06 3.04 1autL1 PHE 139 HD2 -0.99 0.00 -0.01 -0.04 7.28 6.24 1autL1 PHE 139 HE2 -0.65 -0.02 -0.02 -0.04 7.38 6.65 1autL1 PHE 139 HZ -0.27 -0.01 -0.02 -0.04 7.32 6.97 1autL1 PRO 140 HA 0.07 0.04 0.49 -0.51 4.44 4.53 1autL1 PRO 140 HB2 -0.28 0.11 -0.05 -0.04 2.28 2.02 1autL1 PRO 140 HB3 -0.40 -0.02 0.05 -0.04 2.02 1.61 1autL1 PRO 140 HG2 0.05 0.05 -0.01 -0.04 2.03 2.08 1autL1 PRO 140 HG3 -0.14 0.02 0.02 -0.04 2.03 1.89 1autL1 PRO 140 HD2 0.42 0.23 0.02 -0.04 3.68 4.30 1autL1 PRO 140 HD3 0.04 0.20 -0.34 -0.04 3.65 3.51 1autL1 CYS 141 H 0.24 0.16 0.13 -0.55 8.50 8.49 1autL1 CYS 141 HA 0.19 0.10 0.53 -0.75 4.58 4.66 1autL1 CYS 141 HB2 0.11 -0.06 0.10 -0.04 2.97 3.08 1autL1 CYS 141 HB3 0.14 0.04 0.11 -0.04 2.97 3.21 1autL1 GLY 142 H 0.12 0.12 0.10 -0.55 8.43 8.23 1autL1 GLY 142 HA2 0.07 -0.01 0.29 -0.51 4.01 3.85 1autL1 GLY 142 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 1autL1 ARG 143 H 0.16 0.16 -0.65 -0.55 8.46 7.58 1autL1 ARG 143 HA -0.03 0.16 0.83 -0.75 4.34 4.55 1autL1 ARG 143 HB2 0.09 0.10 -0.22 -0.04 1.90 1.84 1autL1 ARG 143 HB3 -0.24 -0.01 0.04 -0.04 1.80 1.55 1autL1 ARG 143 HG2 -0.24 -0.04 -0.02 -0.04 1.67 1.33 1autL1 ARG 143 HG3 -0.05 0.03 0.05 -0.04 1.67 1.66 1autL1 ARG 143 HD2 0.12 0.00 -0.08 -0.04 3.22 3.22 1autL1 ARG 143 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1autL1 PRO 144 HA 0.34 0.14 0.58 -0.51 4.44 5.00 1autL1 PRO 144 HB2 0.10 -0.04 -0.12 -0.04 2.28 2.18 1autL1 PRO 144 HB3 0.11 0.05 -0.01 -0.04 2.02 2.13 1autL1 PRO 144 HG2 -0.03 -0.07 0.01 -0.04 2.03 1.90 1autL1 PRO 144 HG3 0.02 0.06 -0.00 -0.04 2.03 2.07 1autL1 PRO 144 HD2 -0.05 0.15 0.18 -0.04 3.68 3.91 1autL1 PRO 144 HD3 0.03 0.17 -0.12 -0.04 3.65 3.68 1autL1 TRP 145 H 0.57 0.19 0.06 -0.55 7.97 8.24 1autL1 TRP 145 HE1 -0.04 0.02 0.02 -0.04 10.20 10.16 1autL1 TRP 145 HA 0.05 0.21 0.83 -0.75 4.62 4.96 1autL1 TRP 145 HB2 0.08 0.02 0.20 -0.04 3.23 3.48 1autL1 TRP 145 HB3 0.06 -0.04 0.14 -0.04 3.23 3.36 1autL1 TRP 145 HD1 0.06 -0.06 0.01 -0.04 7.22 7.19 1autL1 TRP 145 HE3 0.11 -0.22 0.07 -0.04 7.59 7.50 1autL1 TRP 145 HZ2 -0.19 0.26 0.17 -0.04 7.44 7.65 1autL1 TRP 145 HZ3 0.16 0.06 0.07 -0.04 7.13 7.39 1autL1 TRP 145 HH2 0.13 -0.06 0.12 -0.04 7.19 7.35 1autL1 LYS 146 H -0.02 0.51 -0.18 -0.55 8.42 8.17 1autL1 LYS 146 HA 0.08 0.16 0.46 -0.75 4.32 4.27 1autL1 LYS 146 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1autL1 LYS 146 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 1autL1 LYS 146 HG2 0.05 -0.01 -0.18 -0.04 1.46 1.28 1autL1 LYS 146 HG3 0.01 0.05 -0.12 -0.04 1.46 1.36 1autL1 LYS 146 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1autL1 LYS 146 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1autL1 LYS 146 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1autL1 LYS 146 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94