============================================================================= 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 8 0.900 3.083 3.418 66.361 -99.200 -91.000 TYR 17 0.840 14.435 1.542 68.039 -99.200 -91.000 PHE 21 1.000 18.648 -1.520 59.001 -99.200 -91.000 TYR 29 0.840 13.886 0.364 44.611 -99.200 -91.000 PHE 34 1.000 3.008 12.808 55.525 -99.200 -91.000 PHE 35 1.000 9.617 11.163 60.539 -99.200 -91.000 TRP 42 1.040 12.942 12.446 72.403 -99.200 -91.000 TRP6 42 1.020 13.379 11.175 70.476 -99.200 -91.000 PHE 52 1.000 13.792 8.552 65.051 -99.200 -91.000 HIS 54 0.900 23.132 3.685 63.743 -99.200 -91.000 PHE 55 1.000 18.904 1.498 62.507 -99.200 -91.000 PHE 56 1.000 16.201 12.362 61.721 -99.200 -91.000 TYR 63 0.840 7.929 15.100 51.811 -99.200 -91.000 HIS 71 0.900 -1.399 19.085 72.238 -99.200 -91.000 PHE 99 1.000 0.446 3.368 54.487 -99.200 -91.000 PHE 100 1.000 6.974 -0.142 58.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mc3A1 GLN 13 HA 0.01 -0.01 0.03 -0.75 4.36 3.64 3mc3A1 ILE 17 HA -0.08 -0.01 0.39 -0.75 4.18 3.73 3mc3A1 ILE 17 HB -0.01 0.01 0.01 -0.04 1.89 1.87 3mc3A1 ILE 17 HG12 -0.22 -0.01 0.06 -0.04 1.49 1.28 3mc3A1 ILE 17 HG13 -0.26 -0.01 -0.01 -0.04 1.21 0.89 3mc3A1 ILE 17 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 3mc3A1 ILE 17 HD13 -0.26 -0.04 0.04 -0.04 0.88 0.58 3mc3A1 LEU 18 H -0.08 0.49 0.40 -0.55 8.37 8.63 3mc3A1 LEU 18 HA -0.02 0.26 1.01 -0.75 4.35 4.84 3mc3A1 LEU 18 HB2 -0.07 0.07 -0.02 -0.04 1.64 1.57 3mc3A1 LEU 18 HB3 -0.13 -0.08 0.11 -0.04 1.64 1.50 3mc3A1 LEU 18 HG -0.17 -0.04 -0.36 -0.04 1.64 1.03 3mc3A1 LEU 18 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 3mc3A1 LEU 18 HD23 -0.19 -0.03 -0.26 -0.04 0.89 0.37 3mc3A1 ILE 19 H -0.02 0.70 0.38 -0.55 8.25 8.76 3mc3A1 ILE 19 HA -0.10 0.08 1.06 -0.75 4.18 4.47 3mc3A1 ILE 19 HB 0.00 0.09 0.18 -0.04 1.89 2.12 3mc3A1 ILE 19 HG12 0.08 -0.12 -0.02 -0.04 1.49 1.39 3mc3A1 ILE 19 HG13 -0.01 -0.08 -0.50 -0.04 1.21 0.58 3mc3A1 ILE 19 HG23 0.13 0.01 -0.17 -0.04 0.93 0.86 3mc3A1 ILE 19 HD13 0.02 0.06 -0.01 -0.04 0.88 0.91 3mc3A1 VAL 20 H -0.21 0.66 0.39 -0.55 8.24 8.53 3mc3A1 VAL 20 HA 0.01 0.28 1.02 -0.75 4.13 4.70 3mc3A1 VAL 20 HB -0.28 -0.10 0.24 -0.04 2.12 1.93 3mc3A1 VAL 20 HG13 0.17 0.01 -0.13 -0.04 0.97 0.98 3mc3A1 VAL 20 HG23 -0.33 -0.01 -0.12 -0.04 0.95 0.46 3mc3A1 VAL 21 H -0.04 0.80 0.34 -0.55 8.24 8.79 3mc3A1 VAL 21 HA 0.14 -0.05 0.93 -0.75 4.13 4.40 3mc3A1 VAL 21 HB -0.33 0.06 0.12 -0.04 2.12 1.93 3mc3A1 VAL 21 HG13 0.17 0.01 -0.02 -0.04 0.97 1.09 3mc3A1 VAL 21 HG23 -0.10 0.00 -0.17 -0.04 0.95 0.64 3mc3A1 THR 22 H 0.18 -0.00 0.23 -0.55 8.28 8.14 3mc3A1 THR 22 HA 0.04 0.32 1.00 -0.75 4.39 4.99 3mc3A1 THR 22 HB -0.07 -0.04 0.16 -0.04 4.32 4.33 3mc3A1 THR 22 HG23 0.10 0.00 -0.18 -0.04 1.22 1.10 3mc3A1 HIS 23 H 0.18 0.01 0.13 -0.55 8.41 8.19 3mc3A1 HIS 23 HA -0.02 0.15 0.93 -0.75 4.63 4.94 3mc3A1 HIS 23 HB2 -0.01 -0.01 0.01 -0.04 3.26 3.22 3mc3A1 HIS 23 HB3 -0.04 -0.00 0.05 -0.04 3.20 3.16 3mc3A1 HIS 23 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.88 3mc3A1 HIS 23 HE1 0.05 0.00 -0.01 -0.04 7.75 7.75 3mc3A1 GLY 24 H -0.01 -0.01 0.06 -0.55 8.43 7.93 3mc3A1 GLY 24 HA2 -0.23 0.37 0.79 -0.51 4.01 4.43 3mc3A1 GLY 24 HA3 -0.21 0.11 0.31 -0.51 4.01 3.71 3mc3A1 PRO 25 HA -0.16 -0.00 0.37 -0.51 4.44 4.15 3mc3A1 PRO 25 HB2 -0.30 0.04 -0.04 -0.04 2.28 1.93 3mc3A1 PRO 25 HB3 -0.18 0.02 0.08 -0.04 2.02 1.91 3mc3A1 PRO 25 HG2 -1.37 0.09 0.02 -0.04 2.03 0.73 3mc3A1 PRO 25 HG3 -1.94 0.08 0.04 -0.04 2.03 0.17 3mc3A1 PRO 25 HD2 -0.46 0.13 0.13 -0.04 3.68 3.45 3mc3A1 PRO 25 HD3 -0.65 0.36 0.18 -0.04 3.65 3.49 3mc3A1 GLU 26 H -0.12 0.15 -0.40 -0.55 8.60 7.68 3mc3A1 GLU 26 HA -0.02 0.10 0.53 -0.75 4.29 4.14 3mc3A1 GLU 26 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 3mc3A1 GLU 26 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 3mc3A1 GLU 26 HG2 0.03 0.00 -0.40 -0.04 2.34 1.94 3mc3A1 GLU 26 HG3 -0.00 0.05 -0.06 -0.04 2.34 2.29 3mc3A1 ASP 27 H -0.04 0.53 -0.44 -0.55 8.40 7.91 3mc3A1 ASP 27 HA -0.04 0.11 0.51 -0.75 4.63 4.45 3mc3A1 ASP 27 HB2 0.06 0.05 -0.20 -0.04 2.71 2.58 3mc3A1 ASP 27 HB3 -0.06 -0.02 0.15 -0.04 2.70 2.74 3mc3A1 LEU 28 H -0.04 0.31 -0.05 -0.55 8.37 8.05 3mc3A1 LEU 28 HA -0.11 0.00 0.18 -0.75 4.35 3.67 3mc3A1 LEU 28 HB2 0.06 0.00 0.13 -0.04 1.64 1.80 3mc3A1 LEU 28 HB3 0.09 0.00 -0.02 -0.04 1.64 1.67 3mc3A1 LEU 28 HG 0.06 0.05 0.13 -0.04 1.64 1.84 3mc3A1 LEU 28 HD13 0.34 0.03 0.06 -0.04 0.93 1.32 3mc3A1 LEU 28 HD23 0.30 -0.04 -0.03 -0.04 0.89 1.08 3mc3A1 ASP 29 H -0.18 0.16 -0.24 -0.55 8.40 7.59 3mc3A1 ASP 29 HA -0.67 0.09 0.41 -0.75 4.63 3.71 3mc3A1 ASP 29 HB2 -0.11 0.01 0.01 -0.04 2.71 2.58 3mc3A1 ASP 29 HB3 -0.09 0.05 0.02 -0.04 2.70 2.65 3mc3A1 ARG 30 H -0.23 0.49 -0.36 -0.55 8.46 7.81 3mc3A1 ARG 30 HA -0.14 0.00 0.66 -0.75 4.34 4.11 3mc3A1 ARG 30 HB2 -0.31 0.10 0.02 -0.04 1.90 1.67 3mc3A1 ARG 30 HB3 -0.25 0.00 0.18 -0.04 1.80 1.68 3mc3A1 ARG 30 HG2 -0.21 -0.12 -0.08 -0.04 1.67 1.22 3mc3A1 ARG 30 HG3 -0.38 0.06 0.06 -0.04 1.67 1.37 3mc3A1 ARG 30 HD2 -0.59 0.01 0.02 -0.04 3.22 2.62 3mc3A1 ARG 30 HD3 -0.47 0.00 0.04 -0.04 3.22 2.76 3mc3A1 THR 31 H -0.26 0.47 -0.31 -0.55 8.28 7.63 3mc3A1 THR 31 HA 0.08 0.23 0.95 -0.75 4.39 4.90 3mc3A1 THR 31 HB 0.09 0.11 0.04 -0.04 4.32 4.52 3mc3A1 THR 31 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.83 3mc3A1 TYR 32 H -0.19 0.12 -0.03 -0.55 8.29 7.64 3mc3A1 TYR 32 HA 0.32 0.12 0.33 -0.75 4.56 4.57 3mc3A1 TYR 32 HB2 0.07 -0.01 0.06 -0.04 3.06 3.15 3mc3A1 TYR 32 HB3 0.22 0.04 -0.07 -0.04 2.98 3.13 3mc3A1 TYR 32 HD2 0.24 0.03 -0.07 -0.04 7.15 7.31 3mc3A1 TYR 32 HE2 0.18 -0.04 -0.01 -0.04 6.85 6.93 3mc3A1 ALA 33 H 0.01 0.09 -0.08 -0.55 8.40 7.87 3mc3A1 ALA 33 HA -0.07 0.03 0.31 -0.75 4.34 3.86 3mc3A1 ALA 33 HB3 -0.23 0.01 0.02 -0.04 1.41 1.16 3mc3A1 PRO 34 HA -0.41 0.05 0.29 -0.51 4.44 3.86 3mc3A1 PRO 34 HB2 -0.01 0.12 -0.17 -0.04 2.28 2.18 3mc3A1 PRO 34 HB3 -0.13 -0.04 -0.04 -0.04 2.02 1.77 3mc3A1 PRO 34 HG2 0.04 0.20 -0.03 -0.04 2.03 2.20 3mc3A1 PRO 34 HG3 -0.05 0.02 0.08 -0.04 2.03 2.03 3mc3A1 PRO 34 HD2 -0.13 -0.20 -0.67 -0.04 3.68 2.64 3mc3A1 PRO 34 HD3 -0.60 0.04 -0.07 -0.04 3.65 2.98 3mc3A1 LEU 35 H 0.09 0.22 -0.39 -0.55 8.37 7.75 3mc3A1 LEU 35 HA 0.09 0.11 0.46 -0.75 4.35 4.24 3mc3A1 LEU 35 HB2 0.25 0.00 0.05 -0.04 1.64 1.90 3mc3A1 LEU 35 HB3 0.18 0.09 -0.35 -0.04 1.64 1.53 3mc3A1 LEU 35 HG 0.28 -0.04 -0.08 -0.04 1.64 1.75 3mc3A1 LEU 35 HD13 0.24 0.04 -0.06 -0.04 0.93 1.12 3mc3A1 LEU 35 HD23 0.40 0.02 -0.12 -0.04 0.89 1.15 3mc3A1 PHE 36 H -0.07 0.50 -0.08 -0.55 8.34 8.14 3mc3A1 PHE 36 HA -0.24 0.07 0.43 -0.75 4.62 4.12 3mc3A1 PHE 36 HB2 -1.51 -0.02 0.04 -0.04 3.15 1.62 3mc3A1 PHE 36 HB3 -0.45 0.06 0.10 -0.04 3.06 2.72 3mc3A1 PHE 36 HD2 -0.16 0.03 0.04 -0.04 7.28 7.15 3mc3A1 PHE 36 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 3mc3A1 PHE 36 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 3mc3A1 ALA 38 HA 0.01 -0.12 0.28 -0.75 4.34 3.75 3mc3A1 ALA 38 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 3mc3A1 SER 39 H 0.04 0.55 -0.68 -0.55 8.46 7.82 3mc3A1 SER 39 HA 0.03 0.05 0.59 -0.75 4.49 4.40 3mc3A1 SER 39 HB2 0.19 0.11 0.18 -0.04 3.95 4.38 3mc3A1 SER 39 HB3 0.12 -0.15 -0.06 -0.04 3.93 3.80 3mc3A1 ILE 40 H -0.13 0.66 0.25 -0.55 8.25 8.48 3mc3A1 ILE 40 HA -0.07 -0.00 0.52 -0.75 4.18 3.87 3mc3A1 ILE 40 HB -0.21 0.03 -0.03 -0.04 1.89 1.63 3mc3A1 ILE 40 HG12 -0.35 -0.07 0.03 -0.04 1.49 1.07 3mc3A1 ILE 40 HG13 -0.69 0.27 0.10 -0.04 1.21 0.84 3mc3A1 ILE 40 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.61 3mc3A1 ILE 40 HD13 -0.78 -0.04 -0.02 -0.04 0.88 -0.00 3mc3A1 SER 41 H -0.03 0.17 -0.29 -0.55 8.46 7.77 3mc3A1 SER 41 HA 0.13 -0.04 0.30 -0.75 4.49 4.13 3mc3A1 SER 41 HB2 0.01 -0.09 0.01 -0.04 3.95 3.84 3mc3A1 SER 41 HB3 0.03 0.20 0.07 -0.04 3.93 4.19 3mc3A1 ALA 42 H 0.03 0.49 -0.18 -0.55 8.40 8.19 3mc3A1 ALA 42 HA 0.04 0.20 0.47 -0.75 4.34 4.31 3mc3A1 ALA 42 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3mc3A1 SER 43 H 0.01 0.49 -0.25 -0.55 8.46 8.16 3mc3A1 SER 43 HA -0.01 0.00 0.21 -0.75 4.49 3.94 3mc3A1 SER 43 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 3mc3A1 SER 43 HB3 0.01 0.00 0.15 -0.04 3.93 4.06 3mc3A1 GLU 45 HA -0.08 0.00 0.19 -0.75 4.29 3.65 3mc3A1 GLU 45 HB2 -0.21 0.00 0.14 -0.04 2.09 1.98 3mc3A1 GLU 45 HB3 -0.11 0.00 0.19 -0.04 1.99 2.02 3mc3A1 GLU 45 HG2 -0.06 0.00 0.05 -0.04 2.34 2.29 3mc3A1 GLU 45 HG3 -0.09 0.00 0.45 -0.04 2.34 2.66 3mc3A1 TYR 46 H -0.05 0.61 0.23 -0.55 8.29 8.53 3mc3A1 TYR 46 HA -0.00 0.03 0.78 -0.75 4.56 4.61 3mc3A1 TYR 46 HB2 -0.01 0.08 -0.01 -0.04 3.06 3.07 3mc3A1 TYR 46 HB3 -0.00 0.09 -0.07 -0.04 2.98 2.95 3mc3A1 TYR 46 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.13 3mc3A1 TYR 46 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.72 3mc3A1 GLU 47 H 0.12 0.06 0.09 -0.55 8.60 8.33 3mc3A1 GLU 47 HA 0.05 0.00 0.60 -0.75 4.29 4.19 3mc3A1 GLU 47 HB2 0.06 0.00 0.24 -0.04 2.09 2.35 3mc3A1 GLU 47 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 3mc3A1 GLU 47 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 3mc3A1 GLU 47 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 3mc3A1 THR 48 H 0.05 0.23 0.22 -0.55 8.28 8.23 3mc3A1 THR 48 HA 0.05 0.49 0.95 -0.75 4.39 5.12 3mc3A1 THR 48 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 3mc3A1 THR 48 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.13 3mc3A1 SER 49 H 0.05 0.67 0.46 -0.55 8.46 9.10 3mc3A1 SER 49 HA 0.13 0.12 0.97 -0.75 4.49 4.95 3mc3A1 SER 49 HB2 0.12 -0.05 0.10 -0.04 3.95 4.08 3mc3A1 SER 49 HB3 0.38 0.03 0.06 -0.04 3.93 4.37 3mc3A1 VAL 50 H 0.16 0.27 0.23 -0.55 8.24 8.36 3mc3A1 VAL 50 HA 0.02 0.26 1.06 -0.75 4.13 4.72 3mc3A1 VAL 50 HB 0.08 0.04 -0.02 -0.04 2.12 2.18 3mc3A1 VAL 50 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.20 3mc3A1 VAL 50 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 3mc3A1 PHE 51 H 0.05 0.62 0.37 -0.55 8.34 8.82 3mc3A1 PHE 51 HA 0.18 0.35 0.91 -0.75 4.62 5.30 3mc3A1 PHE 51 HB2 -0.03 -0.03 -0.10 -0.04 3.15 2.96 3mc3A1 PHE 51 HB3 -0.05 -0.10 0.12 -0.04 3.06 2.99 3mc3A1 PHE 51 HD2 -0.05 0.01 -0.19 -0.04 7.28 7.00 3mc3A1 PHE 51 HE2 -0.00 -0.05 -0.20 -0.04 7.38 7.09 3mc3A1 PHE 51 HZ 0.02 -0.07 -0.22 -0.04 7.32 7.02 3mc3A1 PHE 52 H 0.05 0.83 0.21 -0.55 8.34 8.87 3mc3A1 PHE 52 HA 0.06 0.31 0.75 -0.75 4.62 4.98 3mc3A1 PHE 52 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.08 3mc3A1 PHE 52 HB3 -0.02 -0.03 -0.28 -0.04 3.06 2.69 3mc3A1 PHE 52 HD2 0.06 0.22 -0.09 -0.04 7.28 7.42 3mc3A1 PHE 52 HE2 0.28 0.01 -0.14 -0.04 7.38 7.48 3mc3A1 PHE 52 HZ 0.48 0.00 -0.13 -0.04 7.32 7.63 3mc3A1 ILE 54 HA -0.02 -0.06 0.12 -0.75 4.18 3.46 3mc3A1 ILE 54 HB -0.06 0.23 0.23 -0.04 1.89 2.26 3mc3A1 ILE 54 HG12 0.00 -0.05 0.04 -0.04 1.49 1.43 3mc3A1 ILE 54 HG13 0.03 -0.01 0.04 -0.04 1.21 1.22 3mc3A1 ILE 54 HG23 -0.07 -0.03 0.07 -0.04 0.93 0.85 3mc3A1 ILE 54 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 3mc3A1 GLY 56 HA2 0.07 0.16 0.04 -0.51 4.01 3.78 3mc3A1 GLY 56 HA3 0.18 0.01 0.01 -0.51 4.01 3.70 3mc3A1 PRO 57 HA -0.13 0.03 0.16 -0.51 4.44 3.99 3mc3A1 PRO 57 HB2 -0.08 0.11 0.01 -0.04 2.28 2.28 3mc3A1 PRO 57 HB3 -0.07 -0.08 0.01 -0.04 2.02 1.85 3mc3A1 PRO 57 HG2 -0.04 0.01 -0.34 -0.04 2.03 1.63 3mc3A1 PRO 57 HG3 -0.01 -0.01 -0.17 -0.04 2.03 1.79 3mc3A1 PRO 57 HD2 -0.04 0.34 0.60 -0.04 3.68 4.53 3mc3A1 PRO 57 HD3 0.03 0.05 -0.89 -0.04 3.65 2.80 3mc3A1 LEU 59 HA -0.86 -0.16 0.27 -0.75 4.35 2.85 3mc3A1 LEU 59 HB2 -0.31 0.24 -0.09 -0.04 1.64 1.45 3mc3A1 LEU 59 HB3 -0.76 -0.07 -0.03 -0.04 1.64 0.74 3mc3A1 LEU 59 HG -0.41 -0.04 0.15 -0.04 1.64 1.30 3mc3A1 LEU 59 HD13 -0.07 0.03 0.02 -0.04 0.93 0.86 3mc3A1 LEU 59 HD23 -1.03 -0.06 -0.09 -0.04 0.89 -0.33 3mc3A1 LEU 60 H -0.22 0.62 0.09 -0.55 8.37 8.31 3mc3A1 LEU 60 HA -0.16 0.10 0.76 -0.75 4.35 4.30 3mc3A1 LEU 60 HB2 -0.17 0.15 0.05 -0.04 1.64 1.63 3mc3A1 LEU 60 HB3 -0.14 -0.12 0.16 -0.04 1.64 1.49 3mc3A1 LEU 60 HG -0.56 0.13 -0.27 -0.04 1.64 0.90 3mc3A1 LEU 60 HD13 -0.44 -0.01 -0.12 -0.04 0.93 0.31 3mc3A1 LEU 60 HD23 -0.63 0.01 -0.22 -0.04 0.89 0.00 3mc3A1 ASP 61 H -0.03 0.12 -0.10 -0.55 8.40 7.85 3mc3A1 ASP 61 HA 0.01 0.35 0.41 -0.75 4.63 4.63 3mc3A1 ASP 61 HB2 -0.02 0.07 -0.03 -0.04 2.71 2.68 3mc3A1 ASP 61 HB3 0.14 -0.08 -0.13 -0.04 2.70 2.58 3mc3A1 TRP 64 HA -0.02 -0.06 0.29 -0.75 4.62 4.07 3mc3A1 TRP 64 HB2 -0.03 -0.00 -0.18 -0.04 3.23 2.97 3mc3A1 TRP 64 HB3 -0.05 0.11 -0.71 -0.04 3.23 2.54 3mc3A1 TRP 64 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.14 3mc3A1 TRP 64 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.12 3mc3A1 TRP 64 HE3 -0.08 0.13 -0.20 -0.04 7.59 7.40 3mc3A1 TRP 64 HZ2 0.01 -0.06 -0.01 -0.04 7.44 7.35 3mc3A1 TRP 64 HZ3 -0.04 0.20 -0.00 -0.04 7.13 7.25 3mc3A1 TRP 64 HH2 -0.00 -0.09 -0.04 -0.04 7.19 7.01 3mc3A1 GLN 65 H 0.16 0.79 1.11 -0.55 8.47 9.99 3mc3A1 GLN 65 HA -0.42 0.03 0.45 -0.75 4.36 3.66 3mc3A1 GLN 65 HB2 -0.00 0.02 0.09 -0.04 2.15 2.22 3mc3A1 GLN 65 HB3 -0.07 -0.06 -0.02 -0.04 2.02 1.83 3mc3A1 GLN 65 HG2 0.16 -0.06 0.05 -0.04 2.40 2.51 3mc3A1 GLN 65 HG3 0.13 0.17 0.01 -0.04 2.39 2.66 3mc3A1 GLN 65 HE21 -1.49 -0.03 -0.01 -0.04 6.97 5.40 3mc3A1 GLN 65 HE22 -0.18 0.61 0.23 -0.04 7.69 8.32 3mc3A1 GLU 66 H -0.05 0.19 -0.23 -0.55 8.60 7.97 3mc3A1 GLU 66 HA -0.07 0.00 0.47 -0.75 4.29 3.93 3mc3A1 GLU 66 HB2 -0.03 0.00 0.03 -0.04 2.09 2.06 3mc3A1 GLU 66 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 3mc3A1 GLU 66 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.20 3mc3A1 GLU 66 HG3 -0.04 0.03 -0.21 -0.04 2.34 2.07 3mc3A1 GLU 67 H -0.12 0.14 -0.29 -0.55 8.60 7.78 3mc3A1 GLU 67 HA -0.09 0.02 0.41 -0.75 4.29 3.88 3mc3A1 GLU 67 HB2 -0.21 0.15 0.12 -0.04 2.09 2.11 3mc3A1 GLU 67 HB3 -0.11 -0.01 -0.02 -0.04 1.99 1.81 3mc3A1 GLU 67 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 3mc3A1 GLU 67 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 3mc3A1 GLU 68 H -0.47 0.51 -0.13 -0.55 8.60 7.96 3mc3A1 GLU 68 HA -0.27 0.06 0.49 -0.75 4.29 3.82 3mc3A1 GLU 68 HB2 -0.70 0.07 0.12 -0.04 2.09 1.53 3mc3A1 GLU 68 HB3 -0.42 -0.13 0.02 -0.04 1.99 1.42 3mc3A1 GLU 68 HG2 -1.39 0.20 0.06 -0.04 2.34 1.17 3mc3A1 GLU 68 HG3 -1.82 -0.09 -0.02 -0.04 2.34 0.37 3mc3A1 ARG 69 H -0.20 0.54 -0.16 -0.55 8.46 8.08 3mc3A1 ARG 69 HA -0.10 -0.03 0.32 -0.75 4.34 3.78 3mc3A1 ARG 69 HB2 -0.08 0.07 0.15 -0.04 1.90 1.99 3mc3A1 ARG 69 HB3 -0.06 -0.08 0.09 -0.04 1.80 1.71 3mc3A1 ARG 69 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.50 3mc3A1 ARG 69 HG3 -0.12 0.14 0.05 -0.04 1.67 1.70 3mc3A1 ARG 69 HD2 -0.05 -0.08 -0.11 -0.04 3.22 2.94 3mc3A1 ARG 69 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3mc3A1 GLY 72 HA2 -0.07 -0.04 -0.26 -0.51 4.01 3.13 3mc3A1 GLY 72 HA3 -0.06 -0.12 0.38 -0.51 4.01 3.71 3mc3A1 GLY 73 H -0.08 0.10 0.06 -0.55 8.43 7.96 3mc3A1 GLY 73 HA2 -0.10 -0.04 0.29 -0.51 4.01 3.65 3mc3A1 GLY 73 HA3 -0.06 0.08 0.20 -0.51 4.01 3.72 3mc3A1 ASN 74 H -0.07 0.19 -0.36 -0.55 8.53 7.75 3mc3A1 ASN 74 HA 0.01 0.17 0.74 -0.75 4.76 4.92 3mc3A1 ASN 74 HB2 -0.07 0.22 0.02 -0.04 2.88 3.01 3mc3A1 ASN 74 HB3 -0.05 -0.02 0.06 -0.04 2.79 2.73 3mc3A1 ASN 74 HD21 0.36 -0.02 0.00 -0.04 7.03 7.33 3mc3A1 ASN 74 HD22 -0.08 0.12 0.02 -0.04 7.74 7.75 3mc3A1 PRO 75 HA -0.28 0.10 0.38 -0.51 4.44 4.13 3mc3A1 PRO 75 HB2 -1.54 -0.02 0.00 -0.04 2.28 0.68 3mc3A1 PRO 75 HB3 -0.43 0.06 0.06 -0.04 2.02 1.66 3mc3A1 PRO 75 HG2 -0.53 0.01 0.07 -0.04 2.03 1.54 3mc3A1 PRO 75 HG3 -0.30 0.08 0.02 -0.04 2.03 1.79 3mc3A1 PRO 75 HD2 -0.10 0.01 0.23 -0.04 3.68 3.78 3mc3A1 PRO 75 HD3 -0.10 0.55 0.39 -0.04 3.65 4.45 3mc3A1 PHE 76 H 0.38 0.11 -0.21 -0.55 8.34 8.06 3mc3A1 PHE 76 HA 0.47 0.12 0.37 -0.75 4.62 4.83 3mc3A1 PHE 76 HB2 0.53 -0.05 -0.03 -0.04 3.15 3.55 3mc3A1 PHE 76 HB3 0.43 -0.04 -0.00 -0.04 3.06 3.41 3mc3A1 PHE 76 HD2 0.35 -0.02 -0.21 -0.04 7.28 7.37 3mc3A1 PHE 76 HE2 0.18 0.12 -0.06 -0.04 7.38 7.57 3mc3A1 PHE 76 HZ 0.19 0.08 -0.13 -0.04 7.32 7.42 3mc3A1 ILE 77 H 0.18 0.07 -0.29 -0.55 8.25 7.66 3mc3A1 ILE 77 HA -0.07 0.12 0.34 -0.75 4.18 3.82 3mc3A1 ILE 77 HB -0.03 0.06 0.02 -0.04 1.89 1.90 3mc3A1 ILE 77 HG12 0.02 -0.13 -0.02 -0.04 1.49 1.32 3mc3A1 ILE 77 HG13 -0.19 0.03 -0.10 -0.04 1.21 0.91 3mc3A1 ILE 77 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 3mc3A1 ILE 77 HD13 -0.08 0.02 -0.02 -0.04 0.88 0.76 3mc3A1 HIS 78 H -0.02 0.28 -0.28 -0.55 8.41 7.85 3mc3A1 HIS 78 HA -0.17 0.02 0.33 -0.75 4.63 4.06 3mc3A1 HIS 78 HB2 -0.30 -0.06 0.02 -0.04 3.26 2.89 3mc3A1 HIS 78 HB3 -0.56 0.09 0.13 -0.04 3.20 2.81 3mc3A1 HIS 78 HD2 -2.27 0.01 -0.14 -0.04 6.97 4.52 3mc3A1 HIS 78 HE1 -0.18 -0.03 -0.04 -0.04 7.75 7.46 3mc3A1 PHE 79 H -0.06 0.45 -0.14 -0.55 8.34 8.04 3mc3A1 PHE 79 HA -0.14 0.08 0.41 -0.75 4.62 4.21 3mc3A1 PHE 79 HB2 0.05 -0.00 0.09 -0.04 3.15 3.25 3mc3A1 PHE 79 HB3 0.08 0.01 -0.23 -0.04 3.06 2.88 3mc3A1 PHE 79 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 3mc3A1 PHE 79 HE2 -0.45 -0.06 -0.04 -0.04 7.38 6.79 3mc3A1 PHE 79 HZ -0.54 -0.06 -0.04 -0.04 7.32 6.64 3mc3A1 PHE 80 H -0.10 0.59 -0.13 -0.55 8.34 8.15 3mc3A1 PHE 80 HA -0.09 0.02 0.51 -0.75 4.62 4.31 3mc3A1 PHE 80 HB2 -1.00 -0.05 0.04 -0.04 3.15 2.11 3mc3A1 PHE 80 HB3 -0.33 0.00 0.12 -0.04 3.06 2.81 3mc3A1 PHE 80 HD2 0.07 -0.02 -0.12 -0.04 7.28 7.17 3mc3A1 PHE 80 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.24 3mc3A1 PHE 80 HZ 0.02 0.00 -0.10 -0.04 7.32 7.20 3mc3A1 ASP 81 H 0.02 0.50 -0.20 -0.55 8.40 8.18 3mc3A1 ASP 81 HA -0.12 0.02 0.27 -0.75 4.63 4.05 3mc3A1 ASP 81 HB2 -0.09 0.12 0.15 -0.04 2.71 2.85 3mc3A1 ASP 81 HB3 -0.06 -0.10 0.12 -0.04 2.70 2.62 3mc3A1 ALA 83 HA -0.00 -0.15 0.13 -0.75 4.34 3.56 3mc3A1 ALA 83 HB3 -0.04 0.05 0.07 -0.04 1.41 1.44 3mc3A1 GLU 85 HA -0.04 -0.11 0.36 -0.75 4.29 3.75 3mc3A1 GLU 85 HB2 -0.05 0.05 -0.07 -0.04 2.09 1.98 3mc3A1 GLU 85 HB3 -0.03 -0.11 -0.05 -0.04 1.99 1.76 3mc3A1 GLU 85 HG2 -0.04 -0.12 0.07 -0.04 2.34 2.21 3mc3A1 GLU 85 HG3 -0.06 0.16 0.16 -0.04 2.34 2.56 3mc3A1 ASN 86 H -0.04 0.34 -1.40 -0.55 8.53 6.89 3mc3A1 ASN 86 HA -0.01 0.04 0.59 -0.75 4.76 4.63 3mc3A1 ASN 86 HB2 -0.00 0.13 0.05 -0.04 2.88 3.01 3mc3A1 ASN 86 HB3 0.00 -0.05 0.13 -0.04 2.79 2.84 3mc3A1 ASN 86 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 3mc3A1 ASN 86 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 3mc3A1 GLY 87 H -0.03 0.17 -0.08 -0.55 8.43 7.94 3mc3A1 GLY 87 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.71 3mc3A1 GLY 87 HA3 -0.01 0.01 0.51 -0.51 4.01 4.01 3mc3A1 VAL 88 H -0.03 0.54 -0.11 -0.55 8.24 8.10 3mc3A1 VAL 88 HA 0.02 0.25 0.40 -0.75 4.13 4.04 3mc3A1 VAL 88 HB -0.03 0.02 0.06 -0.04 2.12 2.13 3mc3A1 VAL 88 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 3mc3A1 VAL 88 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3mc3A1 TYR 91 HA 0.03 -0.06 0.37 -0.75 4.56 4.16 3mc3A1 TYR 91 HB2 0.08 -0.04 0.11 -0.04 3.06 3.16 3mc3A1 TYR 91 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.87 3mc3A1 TYR 91 HD2 0.13 0.06 0.00 -0.04 7.15 7.30 3mc3A1 TYR 91 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.87 3mc3A1 VAL 92 H 0.01 0.58 0.24 -0.55 8.24 8.52 3mc3A1 VAL 92 HA -0.17 0.32 0.70 -0.75 4.13 4.23 3mc3A1 VAL 92 HB -0.03 0.07 -0.15 -0.04 2.12 1.97 3mc3A1 VAL 92 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 3mc3A1 VAL 92 HG23 -0.05 -0.00 0.02 -0.04 0.95 0.88 3mc3A1 VAL 94 HA -0.01 0.00 0.09 -0.75 4.13 3.46 3mc3A1 VAL 94 HB 0.01 0.00 -0.03 -0.04 2.12 2.06 3mc3A1 VAL 94 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 3mc3A1 VAL 94 HG23 0.03 0.05 -0.09 -0.04 0.95 0.90 3mc3A1 GLN 95 H 0.03 0.12 0.23 -0.55 8.47 8.30 3mc3A1 GLN 95 HA 0.00 0.10 0.51 -0.75 4.36 4.21 3mc3A1 GLN 95 HB2 0.03 -0.04 0.20 -0.04 2.15 2.30 3mc3A1 GLN 95 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3mc3A1 GLN 95 HG2 0.02 0.00 0.09 -0.04 2.40 2.47 3mc3A1 GLN 95 HG3 0.02 0.04 0.08 -0.04 2.39 2.49 3mc3A1 GLN 95 HE21 0.04 -0.29 0.18 -0.04 6.97 6.86 3mc3A1 GLN 95 HE22 0.03 0.10 0.09 -0.04 7.69 7.87 3mc3A1 SER 96 H 0.01 0.03 -0.01 -0.55 8.46 7.95 3mc3A1 SER 96 HA -0.03 0.05 0.55 -0.75 4.49 4.29 3mc3A1 SER 96 HB2 -0.00 -0.10 0.18 -0.04 3.95 3.99 3mc3A1 SER 96 HB3 -0.02 0.34 0.02 -0.04 3.93 4.23 3mc3A1 LEU 97 H -0.03 -0.06 -0.26 -0.55 8.37 7.47 3mc3A1 LEU 97 HA -0.06 0.06 0.19 -0.75 4.35 3.79 3mc3A1 LEU 97 HB2 -0.04 -0.04 0.04 -0.04 1.64 1.57 3mc3A1 LEU 97 HB3 -0.02 0.13 0.10 -0.04 1.64 1.81 3mc3A1 LEU 97 HG -0.02 -0.00 0.06 -0.04 1.64 1.64 3mc3A1 LEU 97 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3mc3A1 LEU 97 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3mc3A1 ASP 99 HA -0.05 -0.13 0.17 -0.75 4.63 3.86 3mc3A1 ASP 99 HB2 -0.04 0.23 0.19 -0.04 2.71 3.05 3mc3A1 ASP 99 HB3 -0.03 -0.11 0.12 -0.04 2.70 2.64 3mc3A1 CYS 101 HA -0.14 -0.15 0.27 -0.75 4.58 3.80 3mc3A1 CYS 101 HB2 -0.10 0.17 0.09 -0.04 2.97 3.09 3mc3A1 CYS 101 HB3 -0.09 -0.14 0.05 -0.04 2.97 2.74 3mc3A1 HIS 102 H -0.34 0.31 -0.06 -0.55 8.41 7.78 3mc3A1 HIS 102 HA -0.01 0.00 0.17 -0.75 4.63 4.03 3mc3A1 HIS 102 HB2 -0.02 0.12 -0.13 -0.04 3.26 3.19 3mc3A1 HIS 102 HB3 -0.01 -0.10 0.03 -0.04 3.20 3.07 3mc3A1 HIS 102 HD2 -0.02 -0.02 -0.13 -0.04 6.97 6.75 3mc3A1 HIS 102 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.70 3mc3A1 GLU 105 HA -0.00 0.03 0.23 -0.75 4.29 3.80 3mc3A1 GLU 105 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 3mc3A1 GLU 105 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3mc3A1 GLU 105 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 3mc3A1 GLU 105 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 3mc3A1 ASP 106 H 0.01 0.18 0.14 -0.55 8.40 8.18 3mc3A1 ASP 106 HA 0.01 0.11 0.45 -0.75 4.63 4.44 3mc3A1 ASP 106 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 3mc3A1 ASP 106 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 3mc3A1 ASP 107 H 0.00 0.13 -0.34 -0.55 8.40 7.64 3mc3A1 ASP 107 HA 0.01 0.05 0.51 -0.75 4.63 4.44 3mc3A1 ASP 107 HB2 -0.00 0.07 -0.18 -0.04 2.71 2.55 3mc3A1 ASP 107 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 3mc3A1 VAL 108 H -0.00 0.27 -0.41 -0.55 8.24 7.55 3mc3A1 VAL 108 HA -0.02 0.22 0.60 -0.75 4.13 4.17 3mc3A1 VAL 108 HB -0.01 0.03 0.07 -0.04 2.12 2.18 3mc3A1 VAL 108 HG13 -0.03 0.07 -0.10 -0.04 0.97 0.87 3mc3A1 VAL 108 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.79 3mc3A1 VAL 109 H -0.01 0.59 0.34 -0.55 8.24 8.61 3mc3A1 VAL 109 HA 0.02 -0.06 0.37 -0.75 4.13 3.71 3mc3A1 VAL 109 HB 0.07 -0.03 0.09 -0.04 2.12 2.20 3mc3A1 VAL 109 HG13 0.00 0.03 0.06 -0.04 0.97 1.02 3mc3A1 VAL 109 HG23 0.05 0.03 0.02 -0.04 0.95 1.02 3mc3A1 GLU 110 H 0.04 0.01 0.17 -0.55 8.60 8.27 3mc3A1 GLU 110 HA 0.02 0.08 0.39 -0.75 4.29 4.03 3mc3A1 GLU 110 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 3mc3A1 GLU 110 HB3 0.02 -0.01 0.05 -0.04 1.99 2.00 3mc3A1 GLU 110 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 3mc3A1 GLU 110 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 3mc3A1 GLY 111 H 0.01 0.09 0.16 -0.55 8.43 8.14 3mc3A1 GLY 111 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.72 3mc3A1 GLY 111 HA3 0.00 0.15 0.43 -0.51 4.01 4.09 3mc3A1 ILE 112 H 0.01 0.23 -0.21 -0.55 8.25 7.73 3mc3A1 ILE 112 HA -0.02 0.23 0.83 -0.75 4.18 4.46 3mc3A1 ILE 112 HB -0.00 -0.04 -0.05 -0.04 1.89 1.76 3mc3A1 ILE 112 HG12 0.06 0.08 -0.32 -0.04 1.49 1.27 3mc3A1 ILE 112 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 3mc3A1 ILE 112 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 3mc3A1 ILE 112 HD13 0.17 0.02 -0.14 -0.04 0.88 0.89 3mc3A1 GLU 113 H -0.15 0.28 0.10 -0.55 8.60 8.29 3mc3A1 GLU 113 HA -0.01 0.00 0.60 -0.75 4.29 4.13 3mc3A1 GLU 113 HB2 -0.17 0.00 0.05 -0.04 2.09 1.93 3mc3A1 GLU 113 HB3 -0.11 0.00 0.12 -0.04 1.99 1.96 3mc3A1 GLU 113 HG2 0.12 0.05 -0.19 -0.04 2.34 2.27 3mc3A1 GLU 113 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 3mc3A1 LEU 114 H 0.03 0.16 0.21 -0.55 8.37 8.22 3mc3A1 LEU 114 HA 0.02 0.24 0.81 -0.75 4.35 4.67 3mc3A1 LEU 114 HB2 0.02 -0.07 0.21 -0.04 1.64 1.76 3mc3A1 LEU 114 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 3mc3A1 LEU 114 HG -0.00 0.05 0.00 -0.04 1.64 1.65 3mc3A1 LEU 114 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 3mc3A1 LEU 114 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 3mc3A1 VAL 115 H 0.05 0.80 0.48 -0.55 8.24 9.02 3mc3A1 VAL 115 HA 0.09 0.05 0.87 -0.75 4.13 4.39 3mc3A1 VAL 115 HB 0.16 -0.12 0.06 -0.04 2.12 2.18 3mc3A1 VAL 115 HG13 0.24 -0.01 -0.38 -0.04 0.97 0.77 3mc3A1 VAL 115 HG23 0.23 0.04 -0.13 -0.04 0.95 1.05 3mc3A1 GLY 116 H 0.08 0.07 0.16 -0.55 8.43 8.19 3mc3A1 GLY 116 HA2 0.07 0.18 0.78 -0.51 4.01 4.54 3mc3A1 GLY 116 HA3 0.06 -0.03 0.39 -0.51 4.01 3.93 3mc3A1 GLY 117 H 0.08 0.17 0.18 -0.55 8.43 8.31 3mc3A1 GLY 117 HA2 0.19 0.17 0.36 -0.51 4.01 4.21 3mc3A1 GLY 117 HA3 0.07 0.09 0.33 -0.51 4.01 4.00 3mc3A1 SER 118 H 0.04 0.08 -0.23 -0.55 8.46 7.79 3mc3A1 SER 118 HA -0.01 0.07 0.42 -0.75 4.49 4.22 3mc3A1 SER 118 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 3mc3A1 SER 118 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 3mc3A1 THR 119 H 0.06 0.36 -0.40 -0.55 8.28 7.74 3mc3A1 THR 119 HA -0.03 0.01 0.38 -0.75 4.39 4.00 3mc3A1 THR 119 HB 0.17 0.23 0.01 -0.04 4.32 4.69 3mc3A1 THR 119 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 3mc3A1 LEU 120 H -0.14 0.32 -0.28 -0.55 8.37 7.72 3mc3A1 LEU 120 HA -0.67 0.09 0.45 -0.75 4.35 3.46 3mc3A1 LEU 120 HB2 -1.27 0.03 0.03 -0.04 1.64 0.39 3mc3A1 LEU 120 HB3 -0.30 0.10 0.09 -0.04 1.64 1.49 3mc3A1 LEU 120 HG -0.24 -0.03 -0.29 -0.04 1.64 1.04 3mc3A1 LEU 120 HD13 -0.61 0.00 -0.04 -0.04 0.93 0.24 3mc3A1 LEU 120 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.65 3mc3A1 ILE 121 H -0.12 0.26 -0.21 -0.55 8.25 7.64 3mc3A1 ILE 121 HA -0.08 0.05 0.39 -0.75 4.18 3.78 3mc3A1 ILE 121 HB -0.05 0.14 0.16 -0.04 1.89 2.10 3mc3A1 ILE 121 HG12 -0.06 0.05 0.05 -0.04 1.49 1.49 3mc3A1 ILE 121 HG13 -0.04 -0.04 0.02 -0.04 1.21 1.11 3mc3A1 ILE 121 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.75 3mc3A1 ILE 121 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 3mc3A1 ASP 122 H -0.07 0.40 -0.09 -0.55 8.40 8.09 3mc3A1 ASP 122 HA -0.04 0.02 0.42 -0.75 4.63 4.27 3mc3A1 ASP 122 HB2 -0.06 0.06 0.12 -0.04 2.71 2.79 3mc3A1 ASP 122 HB3 -0.04 0.01 -0.06 -0.04 2.70 2.57 3mc3A1 LEU 123 H -0.15 0.70 -0.11 -0.55 8.37 8.27 3mc3A1 LEU 123 HA -0.10 0.01 0.35 -0.75 4.35 3.86 3mc3A1 LEU 123 HB2 -0.27 0.04 0.09 -0.04 1.64 1.46 3mc3A1 LEU 123 HB3 -0.17 -0.00 -0.06 -0.04 1.64 1.36 3mc3A1 LEU 123 HG -0.24 -0.02 0.02 -0.04 1.64 1.37 3mc3A1 LEU 123 HD13 -0.61 -0.01 -0.14 -0.04 0.93 0.13 3mc3A1 LEU 123 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.60 3mc3A1 THR 124 H -0.13 0.58 -0.22 -0.55 8.28 7.96 3mc3A1 THR 124 HA -0.08 0.04 0.35 -0.75 4.39 3.95 3mc3A1 THR 124 HB -0.08 0.01 0.05 -0.04 4.32 4.26 3mc3A1 THR 124 HG23 -0.03 0.01 0.01 -0.04 1.22 1.18 3mc3A1 LEU 125 H -0.05 0.47 -0.14 -0.55 8.37 8.10 3mc3A1 LEU 125 HA -0.02 0.01 0.39 -0.75 4.35 3.97 3mc3A1 LEU 125 HB2 -0.03 0.10 0.18 -0.04 1.64 1.85 3mc3A1 LEU 125 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.50 3mc3A1 LEU 125 HG -0.03 0.03 0.06 -0.04 1.64 1.65 3mc3A1 LEU 125 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 3mc3A1 LEU 125 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 3mc3A1 GLU 126 H -0.04 0.43 -0.25 -0.55 8.60 8.20 3mc3A1 GLU 126 HA -0.01 -0.03 0.38 -0.75 4.29 3.87 3mc3A1 GLU 126 HB2 -0.03 0.07 0.07 -0.04 2.09 2.16 3mc3A1 GLU 126 HB3 -0.01 -0.08 -0.03 -0.04 1.99 1.84 3mc3A1 GLU 126 HG2 -0.01 -0.09 -0.01 -0.04 2.34 2.19 3mc3A1 GLU 126 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 3mc3A1 ALA 127 H -0.04 0.35 -0.28 -0.55 8.40 7.89 3mc3A1 ALA 127 HA -0.02 0.05 0.58 -0.75 4.34 4.20 3mc3A1 ALA 127 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 3mc3A1 ASP 128 H -0.02 0.16 0.14 -0.55 8.40 8.13 3mc3A1 ASP 128 HA -0.02 0.13 0.72 -0.75 4.63 4.71 3mc3A1 ASP 128 HB2 -0.06 0.01 0.20 -0.04 2.71 2.82 3mc3A1 ASP 128 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 3mc3A1 ARG 129 H -0.07 0.22 0.11 -0.55 8.46 8.17 3mc3A1 ARG 129 HA -0.04 0.15 0.73 -0.75 4.34 4.43 3mc3A1 ARG 129 HB2 -0.11 -0.01 0.00 -0.04 1.90 1.75 3mc3A1 ARG 129 HB3 -0.07 0.00 -0.02 -0.04 1.80 1.68 3mc3A1 ARG 129 HG2 -0.07 -0.04 -0.51 -0.04 1.67 1.01 3mc3A1 ARG 129 HG3 -0.08 -0.04 -0.08 -0.04 1.67 1.43 3mc3A1 ARG 129 HD2 -0.04 -0.06 0.04 -0.04 3.22 3.12 3mc3A1 ARG 129 HD3 -0.03 0.23 0.15 -0.04 3.22 3.52 3mc3A1 THR 130 H -0.04 0.20 0.16 -0.55 8.28 8.06 3mc3A1 THR 130 HA -0.17 0.37 1.08 -0.75 4.39 4.91 3mc3A1 THR 130 HB -0.01 -0.06 0.07 -0.04 4.32 4.27 3mc3A1 THR 130 HG23 -0.73 -0.01 -0.16 -0.04 1.22 0.28 3mc3A1 LEU 131 H -0.25 0.76 0.42 -0.55 8.37 8.75 3mc3A1 LEU 131 HA -0.18 0.00 0.82 -0.75 4.35 4.24 3mc3A1 LEU 131 HB2 0.00 -0.02 0.16 -0.04 1.64 1.75 3mc3A1 LEU 131 HB3 -0.11 0.00 -0.00 -0.04 1.64 1.49 3mc3A1 LEU 131 HG -0.04 0.00 -0.05 -0.04 1.64 1.50 3mc3A1 LEU 131 HD13 0.13 0.01 -0.06 -0.04 0.93 0.96 3mc3A1 LEU 131 HD23 -0.06 -0.00 -0.23 -0.04 0.89 0.56 3mc3A1 PHE 132 H -0.27 0.22 0.15 -0.55 8.34 7.89 3mc3A1 PHE 132 HA -0.14 0.18 0.99 -0.75 4.62 4.90 3mc3A1 PHE 132 HB2 -0.20 -0.04 0.12 -0.04 3.15 2.98 3mc3A1 PHE 132 HB3 -0.12 0.07 -0.05 -0.04 3.06 2.92 3mc3A1 PHE 132 HD2 -0.10 0.03 -0.09 -0.04 7.28 7.09 3mc3A1 PHE 132 HE2 -0.09 0.03 -0.10 -0.04 7.38 7.18 3mc3A1 PHE 132 HZ -0.09 0.01 -0.09 -0.04 7.32 7.10 3mc3A1 PHE 133 H 0.13 0.69 0.26 -0.55 8.34 8.86 3mc3A1 PHE 133 HA 0.10 0.16 0.70 -0.75 4.62 4.83 3mc3A1 PHE 133 HB2 0.05 0.15 0.17 -0.04 3.15 3.48 3mc3A1 PHE 133 HB3 0.06 0.03 0.16 -0.04 3.06 3.27 3mc3A1 PHE 133 HD2 0.00 0.04 -0.08 -0.04 7.28 7.20 3mc3A1 PHE 133 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.25 3mc3A1 PHE 133 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17