============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 2 1.000 90.029 50.134 20.406 -99.200 -91.000 TYR 37 0.840 74.073 33.840 27.810 -99.200 -91.000 HIS 68 0.900 74.335 42.618 39.826 -99.200 -91.000 TYR 100 0.840 55.117 50.832 29.981 -99.200 -91.000 HIS 101 0.900 49.813 47.158 23.647 -99.200 -91.000 PHE 108 1.000 43.621 58.546 39.657 -99.200 -91.000 TYR 110 0.840 48.898 60.652 35.617 -99.200 -91.000 TYR 112 0.840 45.524 53.996 26.285 -99.200 -91.000 PHE 122 1.000 59.313 55.469 29.502 -99.200 -91.000 PHE 154 1.000 51.705 36.494 19.479 -99.200 -91.000 HIS 166 0.900 40.621 54.732 18.961 -99.200 -91.000 PHE 168 1.000 49.534 54.014 22.116 -99.200 -91.000 HIS 183 0.900 58.925 52.678 33.638 -99.200 -91.000 HIS 186 0.900 62.822 58.693 31.955 -99.200 -91.000 PHE 188 1.000 68.762 52.125 37.309 -99.200 -91.000 PHE 192 1.000 64.969 53.551 24.801 -99.200 -91.000 HIS 207 0.900 50.190 29.882 17.799 -99.200 -91.000 PHE 210 1.000 56.655 34.391 18.220 -99.200 -91.000 PHE 213 1.000 57.178 33.180 7.799 -99.200 -91.000 HIS 234 0.900 85.438 49.014 16.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nc3A1 GLU -2 HA -0.04 -0.00 0.26 -0.75 4.29 3.75 1nc3A1 GLU -2 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1nc3A1 GLU -2 HB3 0.18 -0.06 0.02 -0.04 1.99 2.09 1nc3A1 GLU -2 HG2 -0.50 -0.06 -0.06 -0.04 2.34 1.68 1nc3A1 GLU -2 HG3 -0.27 0.18 0.20 -0.04 2.34 2.41 1nc3A1 PHE -1 H -0.27 0.20 0.15 -0.55 8.34 7.87 1nc3A1 PHE -1 HA 0.04 0.02 0.42 -0.75 4.62 4.34 1nc3A1 PHE -1 HB2 0.03 0.30 0.15 -0.04 3.15 3.58 1nc3A1 PHE -1 HB3 0.03 -0.04 0.17 -0.04 3.06 3.17 1nc3A1 PHE -1 HD2 0.05 0.05 -0.11 -0.04 7.28 7.22 1nc3A1 PHE -1 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 1nc3A1 PHE -1 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 1nc3A1 SER 0 H 0.07 0.18 -0.85 -0.55 8.46 7.32 1nc3A1 SER 0 HA 0.06 0.21 0.87 -0.75 4.49 4.87 1nc3A1 SER 0 HB2 0.04 -0.03 0.16 -0.04 3.95 4.07 1nc3A1 SER 0 HB3 0.07 0.01 -0.04 -0.04 3.93 3.93 1nc3A1 MET 1 H -0.01 0.04 -0.18 -0.55 8.47 7.78 1nc3A1 MET 1 HA -0.01 0.17 0.80 -0.75 4.52 4.73 1nc3A1 MET 1 HB2 -0.05 0.03 0.01 -0.04 2.15 2.11 1nc3A1 MET 1 HB3 -0.08 -0.04 0.06 -0.04 2.03 1.93 1nc3A1 MET 1 HG2 -0.04 -0.03 -0.35 -0.04 2.63 2.16 1nc3A1 MET 1 HG3 -0.03 -0.01 -0.00 -0.04 2.56 2.48 1nc3A1 MET 1 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 1nc3A1 LYS 2 H -0.01 0.17 0.18 -0.55 8.42 8.22 1nc3A1 LYS 2 HA -0.01 0.33 0.90 -0.75 4.32 4.79 1nc3A1 LYS 2 HB2 0.00 0.05 -0.10 -0.04 1.87 1.78 1nc3A1 LYS 2 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 1nc3A1 LYS 2 HG2 0.00 -0.08 -0.41 -0.04 1.46 0.93 1nc3A1 LYS 2 HG3 0.01 -0.01 -0.24 -0.04 1.46 1.17 1nc3A1 LYS 2 HD2 -0.00 0.24 -0.22 -0.04 1.69 1.67 1nc3A1 LYS 2 HD3 0.00 -0.12 -0.17 -0.04 1.68 1.35 1nc3A1 LYS 2 HE2 0.01 -0.09 -0.08 -0.04 2.99 2.78 1nc3A1 LYS 2 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 1nc3A1 ILE 3 H -0.01 0.75 0.25 -0.55 8.25 8.68 1nc3A1 ILE 3 HA -0.01 0.07 0.91 -0.75 4.18 4.39 1nc3A1 ILE 3 HB -0.02 0.03 0.09 -0.04 1.89 1.95 1nc3A1 ILE 3 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.26 1nc3A1 ILE 3 HG13 -0.04 -0.03 -0.29 -0.04 1.21 0.81 1nc3A1 ILE 3 HG23 -0.00 -0.02 -0.27 -0.04 0.93 0.59 1nc3A1 ILE 3 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 1nc3A1 GLY 4 H 0.00 0.56 0.33 -0.55 8.43 8.78 1nc3A1 GLY 4 HA2 0.01 0.25 0.87 -0.51 4.01 4.63 1nc3A1 GLY 4 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 1nc3A1 ILE 5 H 0.02 0.72 0.46 -0.55 8.25 8.90 1nc3A1 ILE 5 HA 0.03 0.28 1.02 -0.75 4.18 4.76 1nc3A1 ILE 5 HB 0.04 -0.07 0.08 -0.04 1.89 1.89 1nc3A1 ILE 5 HG12 0.02 0.05 -0.27 -0.04 1.49 1.25 1nc3A1 ILE 5 HG13 0.02 0.03 -0.60 -0.04 1.21 0.62 1nc3A1 ILE 5 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1nc3A1 ILE 5 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1nc3A1 ILE 6 H 0.03 0.58 0.35 -0.55 8.25 8.66 1nc3A1 ILE 6 HA 0.03 0.37 1.17 -0.75 4.18 4.99 1nc3A1 ILE 6 HB 0.01 -0.12 0.08 -0.04 1.89 1.83 1nc3A1 ILE 6 HG12 -0.00 0.09 -0.17 -0.04 1.49 1.37 1nc3A1 ILE 6 HG13 0.01 -0.06 -0.42 -0.04 1.21 0.70 1nc3A1 ILE 6 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 1nc3A1 ILE 6 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1nc3A1 GLY 7 H 0.04 0.75 0.39 -0.55 8.43 9.07 1nc3A1 GLY 7 HA2 0.04 0.23 0.90 -0.51 4.01 4.68 1nc3A1 GLY 7 HA3 0.05 -0.01 0.29 -0.51 4.01 3.83 1nc3A1 ALA 8 H 0.06 0.08 0.20 -0.55 8.40 8.19 1nc3A1 ALA 8 HA 0.04 0.29 0.67 -0.75 4.34 4.59 1nc3A1 ALA 8 HB3 0.06 -0.05 -0.07 -0.04 1.41 1.31 1nc3A1 MET 9 H 0.07 -0.02 0.08 -0.55 8.47 8.05 1nc3A1 MET 9 HA 0.06 0.39 1.15 -0.75 4.52 5.37 1nc3A1 MET 9 HB2 0.08 -0.08 0.06 -0.04 2.15 2.17 1nc3A1 MET 9 HB3 0.08 -0.01 0.02 -0.04 2.03 2.08 1nc3A1 MET 9 HG2 0.10 0.12 -0.11 -0.04 2.63 2.71 1nc3A1 MET 9 HG3 0.12 -0.10 -0.12 -0.04 2.56 2.42 1nc3A1 MET 9 HE3 0.14 0.01 0.00 -0.04 2.10 2.21 1nc3A1 GLU 10 H 0.05 0.22 0.13 -0.55 8.60 8.45 1nc3A1 GLU 10 HA 0.04 0.11 0.26 -0.75 4.29 3.95 1nc3A1 GLU 10 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 1nc3A1 GLU 10 HB3 0.02 -0.08 0.13 -0.04 1.99 2.02 1nc3A1 GLU 10 HG2 0.01 0.00 -0.24 -0.04 2.34 2.07 1nc3A1 GLU 10 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1nc3A1 GLU 11 H 0.01 0.06 -0.14 -0.55 8.60 7.99 1nc3A1 GLU 11 HA -0.01 0.11 0.31 -0.75 4.29 3.94 1nc3A1 GLU 11 HB2 -0.02 -0.10 0.07 -0.04 2.09 2.00 1nc3A1 GLU 11 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.96 1nc3A1 GLU 11 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 1nc3A1 GLU 11 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 1nc3A1 GLU 12 H 0.01 0.08 -0.02 -0.55 8.60 8.12 1nc3A1 GLU 12 HA -0.00 0.14 0.49 -0.75 4.29 4.16 1nc3A1 GLU 12 HB2 0.01 -0.06 0.15 -0.04 2.09 2.14 1nc3A1 GLU 12 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 1nc3A1 GLU 12 HG2 0.01 0.02 -0.25 -0.04 2.34 2.08 1nc3A1 GLU 12 HG3 0.01 0.21 0.15 -0.04 2.34 2.66 1nc3A1 VAL 13 H 0.02 0.26 -0.19 -0.55 8.24 7.78 1nc3A1 VAL 13 HA 0.02 0.04 0.34 -0.75 4.13 3.78 1nc3A1 VAL 13 HB 0.05 0.07 -0.06 -0.04 2.12 2.13 1nc3A1 VAL 13 HG13 0.11 0.01 -0.21 -0.04 0.97 0.83 1nc3A1 VAL 13 HG23 0.06 0.01 -0.14 -0.04 0.95 0.84 1nc3A1 THR 14 H -0.02 0.63 -0.22 -0.55 8.28 8.12 1nc3A1 THR 14 HA -0.10 0.01 0.31 -0.75 4.39 3.85 1nc3A1 THR 14 HB -0.03 0.09 0.06 -0.04 4.32 4.40 1nc3A1 THR 14 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.04 1nc3A1 LEU 15 H -0.03 0.30 -0.17 -0.55 8.37 7.93 1nc3A1 LEU 15 HA -0.03 0.04 0.35 -0.75 4.35 3.95 1nc3A1 LEU 15 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 1nc3A1 LEU 15 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.58 1nc3A1 LEU 15 HG -0.02 0.06 0.06 -0.04 1.64 1.70 1nc3A1 LEU 15 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.78 1nc3A1 LEU 15 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1nc3A1 LEU 16 H -0.02 0.34 -0.21 -0.55 8.37 7.93 1nc3A1 LEU 16 HA -0.02 0.06 0.39 -0.75 4.35 4.04 1nc3A1 LEU 16 HB2 -0.01 0.05 0.08 -0.04 1.64 1.73 1nc3A1 LEU 16 HB3 0.00 0.00 -0.07 -0.04 1.64 1.53 1nc3A1 LEU 16 HG -0.00 0.04 0.03 -0.04 1.64 1.67 1nc3A1 LEU 16 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 1nc3A1 LEU 16 HD23 0.00 0.04 -0.02 -0.04 0.89 0.86 1nc3A1 ARG 17 H -0.09 0.66 -0.09 -0.55 8.46 8.39 1nc3A1 ARG 17 HA -0.15 0.01 0.32 -0.75 4.34 3.77 1nc3A1 ARG 17 HB2 -0.34 0.07 0.04 -0.04 1.90 1.63 1nc3A1 ARG 17 HB3 -0.25 0.04 0.11 -0.04 1.80 1.66 1nc3A1 ARG 17 HG2 -0.45 0.03 -0.11 -0.04 1.67 1.10 1nc3A1 ARG 17 HG3 -1.54 -0.04 -0.06 -0.04 1.67 0.00 1nc3A1 ARG 17 HD2 -0.63 -0.02 -0.11 -0.04 3.22 2.42 1nc3A1 ARG 17 HD3 -0.79 -0.07 -0.11 -0.04 3.22 2.21 1nc3A1 ASP 18 H -0.09 0.66 -0.13 -0.55 8.40 8.29 1nc3A1 ASP 18 HA -0.07 0.00 0.39 -0.75 4.63 4.20 1nc3A1 ASP 18 HB2 -0.04 0.12 0.08 -0.04 2.71 2.82 1nc3A1 ASP 18 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 1nc3A1 LYS 19 H -0.04 0.28 -0.60 -0.55 8.42 7.50 1nc3A1 LYS 19 HA -0.01 0.08 0.74 -0.75 4.32 4.38 1nc3A1 LYS 19 HB2 -0.02 0.11 0.13 -0.04 1.87 2.06 1nc3A1 LYS 19 HB3 -0.01 -0.12 0.11 -0.04 1.79 1.73 1nc3A1 LYS 19 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1nc3A1 LYS 19 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 1nc3A1 LYS 19 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.59 1nc3A1 LYS 19 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1nc3A1 LYS 19 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1nc3A1 LYS 19 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1nc3A1 ILE 20 H -0.03 0.43 -0.29 -0.55 8.25 7.80 1nc3A1 ILE 20 HA 0.00 0.12 0.50 -0.75 4.18 4.05 1nc3A1 ILE 20 HB -0.01 0.09 0.07 -0.04 1.89 2.00 1nc3A1 ILE 20 HG12 0.01 -0.05 -0.24 -0.04 1.49 1.16 1nc3A1 ILE 20 HG13 -0.02 0.21 -0.01 -0.04 1.21 1.35 1nc3A1 ILE 20 HG23 0.03 -0.03 -0.44 -0.04 0.93 0.45 1nc3A1 ILE 20 HD13 0.06 -0.04 -0.26 -0.04 0.88 0.59 1nc3A1 GLU 21 H 0.01 0.71 0.41 -0.55 8.60 9.19 1nc3A1 GLU 21 HA 0.01 0.14 0.78 -0.75 4.29 4.46 1nc3A1 GLU 21 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 1nc3A1 GLU 21 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1nc3A1 GLU 21 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1nc3A1 GLU 21 HG3 0.01 0.22 0.21 -0.04 2.34 2.74 1nc3A1 ASN 22 H 0.01 0.14 0.19 -0.55 8.53 8.33 1nc3A1 ASN 22 HA 0.02 0.02 0.34 -0.75 4.76 4.38 1nc3A1 ASN 22 HB2 0.02 0.11 0.05 -0.04 2.88 3.02 1nc3A1 ASN 22 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 1nc3A1 ASN 22 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.95 1nc3A1 ASN 22 HD22 0.02 0.04 -0.13 -0.04 7.74 7.63 1nc3A1 ARG 23 H 0.02 0.03 -0.24 -0.55 8.46 7.71 1nc3A1 ARG 23 HA 0.05 0.50 0.58 -0.75 4.34 4.71 1nc3A1 ARG 23 HB2 0.02 0.09 -0.11 -0.04 1.90 1.86 1nc3A1 ARG 23 HB3 0.02 -0.09 0.03 -0.04 1.80 1.72 1nc3A1 ARG 23 HG2 0.08 -0.12 -0.34 -0.04 1.67 1.24 1nc3A1 ARG 23 HG3 0.12 0.07 0.01 -0.04 1.67 1.83 1nc3A1 ARG 23 HD2 -0.14 -0.13 -0.08 -0.04 3.22 2.82 1nc3A1 ARG 23 HD3 -0.05 0.16 0.01 -0.04 3.22 3.30 1nc3A1 GLN 24 H 0.07 0.49 0.42 -0.55 8.47 8.90 1nc3A1 GLN 24 HA 0.05 0.10 0.72 -0.75 4.36 4.48 1nc3A1 GLN 24 HB2 0.03 -0.01 0.04 -0.04 2.15 2.16 1nc3A1 GLN 24 HB3 0.02 -0.03 0.06 -0.04 2.02 2.02 1nc3A1 GLN 24 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 1nc3A1 GLN 24 HG3 0.02 0.15 -0.44 -0.04 2.39 2.09 1nc3A1 GLN 24 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 1nc3A1 GLN 24 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1nc3A1 THR 25 H 0.04 0.19 0.17 -0.55 8.28 8.13 1nc3A1 THR 25 HA -0.02 0.38 1.17 -0.75 4.39 5.17 1nc3A1 THR 25 HB 0.07 -0.03 0.08 -0.04 4.32 4.40 1nc3A1 THR 25 HG23 -0.08 -0.03 -0.23 -0.04 1.22 0.84 1nc3A1 ILE 26 H -0.14 0.76 0.34 -0.55 8.25 8.66 1nc3A1 ILE 26 HA -0.06 0.11 0.81 -0.75 4.18 4.29 1nc3A1 ILE 26 HB -0.09 -0.02 0.15 -0.04 1.89 1.90 1nc3A1 ILE 26 HG12 -0.05 0.02 -0.11 -0.04 1.49 1.32 1nc3A1 ILE 26 HG13 -0.04 -0.04 -0.26 -0.04 1.21 0.82 1nc3A1 ILE 26 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.66 1nc3A1 ILE 26 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.71 1nc3A1 SER 27 H -0.06 0.21 0.14 -0.55 8.46 8.20 1nc3A1 SER 27 HA -0.08 0.33 1.08 -0.75 4.49 5.07 1nc3A1 SER 27 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.84 1nc3A1 SER 27 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 1nc3A1 LEU 28 H -0.05 0.83 0.34 -0.55 8.37 8.94 1nc3A1 LEU 28 HA -0.03 0.11 0.74 -0.75 4.35 4.42 1nc3A1 LEU 28 HB2 -0.03 0.04 -0.20 -0.04 1.64 1.41 1nc3A1 LEU 28 HB3 0.02 0.01 -0.17 -0.04 1.64 1.46 1nc3A1 LEU 28 HG -0.09 0.09 -0.12 -0.04 1.64 1.48 1nc3A1 LEU 28 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.70 1nc3A1 LEU 28 HD23 -0.02 -0.01 0.09 -0.04 0.89 0.90 1nc3A1 GLY 29 H -0.00 0.21 0.13 -0.55 8.43 8.21 1nc3A1 GLY 29 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1nc3A1 GLY 29 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1nc3A1 GLY 30 H -0.01 0.00 -0.63 -0.55 8.43 7.24 1nc3A1 GLY 30 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 1nc3A1 GLY 30 HA3 -0.01 0.09 0.59 -0.51 4.01 4.17 1nc3A1 CYS 31 H -0.02 0.80 0.05 -0.55 8.50 8.78 1nc3A1 CYS 31 HA -0.02 0.21 0.99 -0.75 4.58 5.00 1nc3A1 CYS 31 HB2 -0.03 0.05 -0.01 -0.04 2.97 2.94 1nc3A1 CYS 31 HB3 -0.04 0.05 -0.03 -0.04 2.97 2.91 1nc3A1 GLU 32 H -0.08 0.31 0.28 -0.55 8.60 8.56 1nc3A1 GLU 32 HA -0.18 0.24 1.05 -0.75 4.29 4.64 1nc3A1 GLU 32 HB2 -0.09 -0.04 0.14 -0.04 2.09 2.05 1nc3A1 GLU 32 HB3 -0.64 0.03 -0.07 -0.04 1.99 1.28 1nc3A1 GLU 32 HG2 -0.12 0.03 -0.09 -0.04 2.34 2.13 1nc3A1 GLU 32 HG3 -0.05 -0.03 -0.17 -0.04 2.34 2.05 1nc3A1 ILE 33 H -0.30 0.68 0.34 -0.55 8.25 8.43 1nc3A1 ILE 33 HA -0.24 0.25 1.02 -0.75 4.18 4.46 1nc3A1 ILE 33 HB -0.11 -0.03 0.11 -0.04 1.89 1.82 1nc3A1 ILE 33 HG12 -0.07 -0.00 -0.21 -0.04 1.49 1.17 1nc3A1 ILE 33 HG13 -0.09 -0.03 -0.38 -0.04 1.21 0.67 1nc3A1 ILE 33 HG23 -0.04 0.00 -0.28 -0.04 0.93 0.57 1nc3A1 ILE 33 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 1nc3A1 TYR 34 H -0.11 0.89 0.35 -0.55 8.29 8.87 1nc3A1 TYR 34 HA 0.00 0.39 1.16 -0.75 4.56 5.35 1nc3A1 TYR 34 HB2 0.00 -0.08 0.14 -0.04 3.06 3.08 1nc3A1 TYR 34 HB3 0.00 0.09 0.05 -0.04 2.98 3.07 1nc3A1 TYR 34 HD2 0.00 0.07 -0.10 -0.04 7.15 7.09 1nc3A1 TYR 34 HE2 0.00 -0.05 -0.13 -0.04 6.85 6.64 1nc3A1 THR 35 H 0.08 0.40 0.35 -0.55 8.28 8.56 1nc3A1 THR 35 HA 0.05 0.30 0.97 -0.75 4.39 4.95 1nc3A1 THR 35 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1nc3A1 THR 35 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.05 1nc3A1 GLY 36 H 0.03 0.48 0.35 -0.55 8.43 8.75 1nc3A1 GLY 36 HA2 0.03 0.08 0.30 -0.51 4.01 3.90 1nc3A1 GLY 36 HA3 0.03 0.17 0.49 -0.51 4.01 4.19 1nc3A1 GLN 37 H 0.02 0.44 0.24 -0.55 8.47 8.63 1nc3A1 GLN 37 HA 0.02 0.36 1.00 -0.75 4.36 4.99 1nc3A1 GLN 37 HB2 0.03 -0.11 -0.06 -0.04 2.15 1.97 1nc3A1 GLN 37 HB3 0.03 -0.10 -0.47 -0.04 2.02 1.44 1nc3A1 GLN 37 HG2 0.04 0.08 -0.22 -0.04 2.40 2.27 1nc3A1 GLN 37 HG3 0.03 0.07 -0.38 -0.04 2.39 2.08 1nc3A1 GLN 37 HE21 0.03 0.04 -0.08 -0.04 6.97 6.91 1nc3A1 GLN 37 HE22 0.03 0.07 -0.20 -0.04 7.69 7.55 1nc3A1 LEU 38 H 0.01 0.80 0.13 -0.55 8.37 8.77 1nc3A1 LEU 38 HA 0.01 0.22 0.83 -0.75 4.35 4.66 1nc3A1 LEU 38 HB2 0.01 0.00 -0.08 -0.04 1.64 1.53 1nc3A1 LEU 38 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 1nc3A1 LEU 38 HG 0.00 0.00 -0.08 -0.04 1.64 1.53 1nc3A1 LEU 38 HD13 0.00 0.03 -0.10 -0.04 0.93 0.81 1nc3A1 LEU 38 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 1nc3A1 ASN 39 H 0.02 0.28 0.08 -0.55 8.53 8.36 1nc3A1 ASN 39 HA 0.02 0.03 0.32 -0.75 4.76 4.38 1nc3A1 ASN 39 HB2 0.03 0.15 -0.09 -0.04 2.88 2.92 1nc3A1 ASN 39 HB3 0.03 0.00 0.17 -0.04 2.79 2.95 1nc3A1 ASN 39 HD21 0.01 0.01 -0.06 -0.04 7.03 6.94 1nc3A1 ASN 39 HD22 0.01 0.06 -0.21 -0.04 7.74 7.56 1nc3A1 GLY 40 H 0.03 0.03 -0.43 -0.55 8.43 7.53 1nc3A1 GLY 40 HA2 0.06 -0.03 0.24 -0.51 4.01 3.78 1nc3A1 GLY 40 HA3 0.08 0.18 0.57 -0.51 4.01 4.33 1nc3A1 THR 41 H 0.02 0.55 -0.41 -0.55 8.28 7.89 1nc3A1 THR 41 HA -0.03 0.14 0.68 -0.75 4.39 4.43 1nc3A1 THR 41 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 1nc3A1 THR 41 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.06 1nc3A1 GLU 42 H -0.00 0.22 0.22 -0.55 8.60 8.49 1nc3A1 GLU 42 HA 0.02 0.13 0.62 -0.75 4.29 4.30 1nc3A1 GLU 42 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 1nc3A1 GLU 42 HB3 0.01 0.15 0.24 -0.04 1.99 2.35 1nc3A1 GLU 42 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1nc3A1 GLU 42 HG3 0.01 0.02 -0.13 -0.04 2.34 2.20 1nc3A1 VAL 43 H 0.02 0.65 0.48 -0.55 8.24 8.84 1nc3A1 VAL 43 HA 0.01 0.22 1.01 -0.75 4.13 4.61 1nc3A1 VAL 43 HB 0.02 -0.02 -0.02 -0.04 2.12 2.07 1nc3A1 VAL 43 HG13 0.00 0.03 -0.23 -0.04 0.97 0.73 1nc3A1 VAL 43 HG23 0.03 -0.01 -0.29 -0.04 0.95 0.64 1nc3A1 ALA 44 H 0.02 0.56 0.20 -0.55 8.40 8.64 1nc3A1 ALA 44 HA 0.03 0.21 0.75 -0.75 4.34 4.58 1nc3A1 ALA 44 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1nc3A1 LEU 45 H 0.08 0.89 0.27 -0.55 8.37 9.06 1nc3A1 LEU 45 HA 0.06 0.24 1.01 -0.75 4.35 4.91 1nc3A1 LEU 45 HB2 0.09 0.01 -0.05 -0.04 1.64 1.64 1nc3A1 LEU 45 HB3 0.22 0.06 0.16 -0.04 1.64 2.03 1nc3A1 LEU 45 HG 0.27 -0.06 -0.36 -0.04 1.64 1.45 1nc3A1 LEU 45 HD13 0.07 0.01 -0.14 -0.04 0.93 0.83 1nc3A1 LEU 45 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1nc3A1 LEU 46 H 0.03 0.72 0.44 -0.55 8.37 9.01 1nc3A1 LEU 46 HA -0.06 0.34 1.14 -0.75 4.35 5.02 1nc3A1 LEU 46 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 1nc3A1 LEU 46 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 1nc3A1 LEU 46 HG -0.04 0.18 -0.11 -0.04 1.64 1.62 1nc3A1 LEU 46 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.74 1nc3A1 LEU 46 HD23 -0.01 -0.06 -0.38 -0.04 0.89 0.41 1nc3A1 LYS 47 H -0.02 0.55 0.29 -0.55 8.42 8.69 1nc3A1 LYS 47 HA 0.07 0.19 0.82 -0.75 4.32 4.65 1nc3A1 LYS 47 HB2 0.19 -0.04 0.01 -0.04 1.87 1.99 1nc3A1 LYS 47 HB3 0.07 -0.07 0.24 -0.04 1.79 1.99 1nc3A1 LYS 47 HG2 0.05 0.24 -0.20 -0.04 1.46 1.52 1nc3A1 LYS 47 HG3 0.08 -0.12 -0.28 -0.04 1.46 1.09 1nc3A1 LYS 47 HD2 0.14 -0.00 -0.07 -0.04 1.69 1.72 1nc3A1 LYS 47 HD3 0.08 0.01 -0.03 -0.04 1.68 1.70 1nc3A1 LYS 47 HE2 0.05 0.07 0.01 -0.04 2.99 3.08 1nc3A1 LYS 47 HE3 0.06 -0.19 -0.07 -0.04 2.99 2.75 1nc3A1 SER 48 H 0.03 0.59 0.28 -0.55 8.46 8.82 1nc3A1 SER 48 HA 0.00 0.12 0.68 -0.75 4.49 4.55 1nc3A1 SER 48 HB2 0.00 -0.04 -0.10 -0.04 3.95 3.77 1nc3A1 SER 48 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.82 1nc3A1 GLY 49 H 0.01 0.07 0.02 -0.55 8.43 7.98 1nc3A1 GLY 49 HA2 0.02 0.25 0.76 -0.51 4.01 4.53 1nc3A1 GLY 49 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1nc3A1 ILE 50 H 0.02 0.15 0.16 -0.55 8.25 8.03 1nc3A1 ILE 50 HA 0.04 0.04 0.60 -0.75 4.18 4.10 1nc3A1 ILE 50 HB 0.03 0.04 0.13 -0.04 1.89 2.04 1nc3A1 ILE 50 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.37 1nc3A1 ILE 50 HG13 0.05 0.09 -0.09 -0.04 1.21 1.21 1nc3A1 ILE 50 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1nc3A1 ILE 50 HD13 0.05 0.00 -0.02 -0.04 0.88 0.88 1nc3A1 GLY 51 H 0.03 0.06 0.05 -0.55 8.43 8.03 1nc3A1 GLY 51 HA2 0.02 0.07 0.43 -0.51 4.01 4.02 1nc3A1 GLY 51 HA3 0.01 0.21 0.88 -0.51 4.01 4.60 1nc3A1 LYS 52 H 0.00 0.14 0.16 -0.55 8.42 8.17 1nc3A1 LYS 52 HA 0.01 0.07 0.42 -0.75 4.32 4.07 1nc3A1 LYS 52 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 1nc3A1 LYS 52 HB3 0.02 0.06 -0.01 -0.04 1.79 1.82 1nc3A1 LYS 52 HG2 0.06 0.01 -0.11 -0.04 1.46 1.37 1nc3A1 LYS 52 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 1nc3A1 LYS 52 HD2 0.17 0.02 -0.15 -0.04 1.69 1.70 1nc3A1 LYS 52 HD3 0.02 -0.11 -0.20 -0.04 1.68 1.35 1nc3A1 LYS 52 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.80 1nc3A1 LYS 52 HE3 -0.21 0.08 -0.06 -0.04 2.99 2.76 1nc3A1 VAL 53 H -0.02 0.11 -0.05 -0.55 8.24 7.72 1nc3A1 VAL 53 HA -0.04 0.14 0.39 -0.75 4.13 3.86 1nc3A1 VAL 53 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 1nc3A1 VAL 53 HG13 -0.03 0.04 -0.13 -0.04 0.97 0.81 1nc3A1 VAL 53 HG23 -0.05 0.01 0.02 -0.04 0.95 0.90 1nc3A1 ALA 54 H -0.01 0.10 -0.25 -0.55 8.40 7.69 1nc3A1 ALA 54 HA -0.01 0.12 0.38 -0.75 4.34 4.07 1nc3A1 ALA 54 HB3 0.00 0.01 -0.15 -0.04 1.41 1.23 1nc3A1 ALA 55 H -0.01 0.50 -0.35 -0.55 8.40 7.99 1nc3A1 ALA 55 HA -0.01 0.02 0.34 -0.75 4.34 3.93 1nc3A1 ALA 55 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1nc3A1 ALA 56 H -0.03 0.59 -0.15 -0.55 8.40 8.26 1nc3A1 ALA 56 HA -0.06 0.04 0.34 -0.75 4.34 3.91 1nc3A1 ALA 56 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 1nc3A1 LEU 57 H -0.03 0.69 -0.09 -0.55 8.37 8.39 1nc3A1 LEU 57 HA -0.03 0.02 0.38 -0.75 4.35 3.97 1nc3A1 LEU 57 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.66 1nc3A1 LEU 57 HB3 -0.02 0.08 0.18 -0.04 1.64 1.84 1nc3A1 LEU 57 HG -0.01 -0.04 0.02 -0.04 1.64 1.56 1nc3A1 LEU 57 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1nc3A1 LEU 57 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.59 1nc3A1 GLY 58 H -0.02 0.59 -0.16 -0.55 8.43 8.28 1nc3A1 GLY 58 HA2 -0.02 0.03 0.32 -0.51 4.01 3.82 1nc3A1 GLY 58 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 1nc3A1 ALA 59 H -0.04 0.84 -0.03 -0.55 8.40 8.62 1nc3A1 ALA 59 HA -0.05 -0.01 0.37 -0.75 4.34 3.89 1nc3A1 ALA 59 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 1nc3A1 THR 60 H -0.04 0.67 -0.29 -0.55 8.28 8.06 1nc3A1 THR 60 HA -0.13 0.04 0.38 -0.75 4.39 3.92 1nc3A1 THR 60 HB -0.03 0.06 0.13 -0.04 4.32 4.44 1nc3A1 THR 60 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.12 1nc3A1 LEU 61 H -0.07 0.58 -0.10 -0.55 8.37 8.24 1nc3A1 LEU 61 HA -0.19 0.00 0.35 -0.75 4.35 3.76 1nc3A1 LEU 61 HB2 -0.02 0.09 0.10 -0.04 1.64 1.76 1nc3A1 LEU 61 HB3 0.05 -0.05 -0.12 -0.04 1.64 1.48 1nc3A1 LEU 61 HG -0.02 0.13 0.02 -0.04 1.64 1.72 1nc3A1 LEU 61 HD13 0.01 -0.04 -0.21 -0.04 0.93 0.65 1nc3A1 LEU 61 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 1nc3A1 LEU 62 H -0.07 0.69 -0.15 -0.55 8.37 8.30 1nc3A1 LEU 62 HA -0.03 -0.02 0.32 -0.75 4.35 3.86 1nc3A1 LEU 62 HB2 -0.04 -0.02 0.00 -0.04 1.64 1.55 1nc3A1 LEU 62 HB3 -0.06 0.09 0.07 -0.04 1.64 1.69 1nc3A1 LEU 62 HG -0.04 0.05 -0.24 -0.04 1.64 1.37 1nc3A1 LEU 62 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1nc3A1 LEU 62 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.69 1nc3A1 LEU 63 H -0.18 0.60 -0.20 -0.55 8.37 8.05 1nc3A1 LEU 63 HA -0.17 0.03 0.35 -0.75 4.35 3.81 1nc3A1 LEU 63 HB2 -0.57 0.04 0.13 -0.04 1.64 1.20 1nc3A1 LEU 63 HB3 -0.57 0.02 -0.04 -0.04 1.64 1.01 1nc3A1 LEU 63 HG -0.16 0.19 0.03 -0.04 1.64 1.66 1nc3A1 LEU 63 HD13 -0.14 -0.03 -0.17 -0.04 0.93 0.55 1nc3A1 LEU 63 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1nc3A1 GLU 64 H -0.34 0.57 -0.12 -0.55 8.60 8.15 1nc3A1 GLU 64 HA -0.26 0.03 0.40 -0.75 4.29 3.71 1nc3A1 GLU 64 HB2 -0.49 0.05 0.15 -0.04 2.09 1.76 1nc3A1 GLU 64 HB3 -0.43 -0.07 -0.03 -0.04 1.99 1.41 1nc3A1 GLU 64 HG2 -0.39 -0.01 0.06 -0.04 2.34 1.95 1nc3A1 GLU 64 HG3 -0.21 -0.06 -0.03 -0.04 2.34 2.00 1nc3A1 HIS 65 H -0.25 0.59 -0.08 -0.55 8.41 8.12 1nc3A1 HIS 65 HA -0.04 0.16 0.84 -0.75 4.63 4.83 1nc3A1 HIS 65 HB2 -0.05 0.03 -0.00 -0.04 3.26 3.20 1nc3A1 HIS 65 HB3 -0.04 -0.06 -0.01 -0.04 3.20 3.06 1nc3A1 HIS 65 HD2 -0.05 -0.05 -0.08 -0.04 6.97 6.75 1nc3A1 HIS 65 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.59 1nc3A1 CYS 66 H -0.03 0.60 0.01 -0.55 8.50 8.53 1nc3A1 CYS 66 HA 0.01 0.20 0.96 -0.75 4.58 5.00 1nc3A1 CYS 66 HB2 -0.01 0.07 0.00 -0.04 2.97 2.99 1nc3A1 CYS 66 HB3 -0.00 -0.04 0.00 -0.04 2.97 2.89 1nc3A1 LYS 67 H -0.07 0.31 -0.08 -0.55 8.42 8.02 1nc3A1 LYS 67 HA -0.08 0.13 0.38 -0.75 4.32 3.99 1nc3A1 LYS 67 HB2 -0.02 0.01 -0.11 -0.04 1.87 1.71 1nc3A1 LYS 67 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 1nc3A1 LYS 67 HG2 -0.05 0.09 -0.19 -0.04 1.46 1.27 1nc3A1 LYS 67 HG3 -0.02 -0.08 -0.14 -0.04 1.46 1.18 1nc3A1 LYS 67 HD2 -0.02 -0.08 -0.00 -0.04 1.69 1.55 1nc3A1 LYS 67 HD3 -0.08 0.08 0.02 -0.04 1.68 1.67 1nc3A1 LYS 67 HE2 -0.06 0.20 0.06 -0.04 2.99 3.16 1nc3A1 LYS 67 HE3 -0.02 -0.08 -0.00 -0.04 2.99 2.85 1nc3A1 PRO 68 HA -0.01 0.07 0.39 -0.51 4.44 4.38 1nc3A1 PRO 68 HB2 -0.00 0.02 0.06 -0.04 2.28 2.31 1nc3A1 PRO 68 HB3 -0.01 -0.03 -0.15 -0.04 2.02 1.78 1nc3A1 PRO 68 HG2 -0.03 0.02 -0.15 -0.04 2.03 1.84 1nc3A1 PRO 68 HG3 -0.03 -0.10 -0.13 -0.04 2.03 1.74 1nc3A1 PRO 68 HD2 -0.07 0.06 -0.03 -0.04 3.68 3.59 1nc3A1 PRO 68 HD3 -0.04 0.06 -0.33 -0.04 3.65 3.30 1nc3A1 ASP 69 H -0.00 0.52 0.42 -0.55 8.40 8.79 1nc3A1 ASP 69 HA 0.00 0.14 0.60 -0.75 4.63 4.62 1nc3A1 ASP 69 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 1nc3A1 ASP 69 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.73 1nc3A1 VAL 70 H 0.00 0.20 0.14 -0.55 8.24 8.03 1nc3A1 VAL 70 HA 0.03 0.31 0.73 -0.75 4.13 4.45 1nc3A1 VAL 70 HB 0.01 -0.04 -0.03 -0.04 2.12 2.02 1nc3A1 VAL 70 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 1nc3A1 VAL 70 HG23 -0.00 -0.02 -0.18 -0.04 0.95 0.70 1nc3A1 ILE 71 H 0.08 0.59 0.32 -0.55 8.25 8.69 1nc3A1 ILE 71 HA 0.03 0.25 1.06 -0.75 4.18 4.77 1nc3A1 ILE 71 HB 0.12 -0.00 0.00 -0.04 1.89 1.97 1nc3A1 ILE 71 HG12 0.03 0.09 -0.44 -0.04 1.49 1.14 1nc3A1 ILE 71 HG13 0.02 -0.03 -0.18 -0.04 1.21 0.98 1nc3A1 ILE 71 HG23 0.05 -0.06 -0.35 -0.04 0.93 0.53 1nc3A1 ILE 71 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.74 1nc3A1 ILE 72 H 0.04 0.75 0.25 -0.55 8.25 8.74 1nc3A1 ILE 72 HA 0.06 0.25 1.10 -0.75 4.18 4.83 1nc3A1 ILE 72 HB 0.02 0.02 0.20 -0.04 1.89 2.09 1nc3A1 ILE 72 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.34 1nc3A1 ILE 72 HG13 0.02 -0.02 -0.34 -0.04 1.21 0.83 1nc3A1 ILE 72 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.67 1nc3A1 ILE 72 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 1nc3A1 ASN 73 H 0.09 0.55 0.32 -0.55 8.53 8.96 1nc3A1 ASN 73 HA 0.04 0.24 1.04 -0.75 4.76 5.32 1nc3A1 ASN 73 HB2 0.04 0.02 -0.01 -0.04 2.88 2.89 1nc3A1 ASN 73 HB3 0.08 -0.09 0.13 -0.04 2.79 2.87 1nc3A1 ASN 73 HD21 0.03 -0.19 -0.05 -0.04 7.03 6.78 1nc3A1 ASN 73 HD22 0.03 0.31 0.13 -0.04 7.74 8.17 1nc3A1 THR 74 H 0.04 0.56 0.36 -0.55 8.28 8.69 1nc3A1 THR 74 HA 0.04 0.32 0.91 -0.75 4.39 4.91 1nc3A1 THR 74 HB 0.03 0.05 -0.13 -0.04 4.32 4.24 1nc3A1 THR 74 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.03 1nc3A1 GLY 75 H 0.04 0.34 0.31 -0.55 8.43 8.57 1nc3A1 GLY 75 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 1nc3A1 GLY 75 HA3 0.06 0.07 0.99 -0.51 4.01 4.62 1nc3A1 SER 76 H 0.11 0.00 0.20 -0.55 8.46 8.23 1nc3A1 SER 76 HA 0.07 0.45 0.92 -0.75 4.49 5.17 1nc3A1 SER 76 HB2 0.14 -0.01 0.25 -0.04 3.95 4.29 1nc3A1 SER 76 HB3 0.05 -0.00 0.13 -0.04 3.93 4.06 1nc3A1 ALA 77 H 0.12 0.29 0.34 -0.55 8.40 8.61 1nc3A1 ALA 77 HA 0.09 0.03 0.44 -0.75 4.34 4.16 1nc3A1 ALA 77 HB3 0.05 0.05 -0.21 -0.04 1.41 1.25 1nc3A1 GLY 78 H 0.01 0.80 0.37 -0.55 8.43 9.06 1nc3A1 GLY 78 HA2 0.03 0.16 0.85 -0.51 4.01 4.54 1nc3A1 GLY 78 HA3 -0.05 -0.02 0.31 -0.51 4.01 3.75 1nc3A1 GLY 79 H 0.01 0.59 0.43 -0.55 8.43 8.92 1nc3A1 GLY 79 HA2 0.00 0.09 0.60 -0.51 4.01 4.19 1nc3A1 GLY 79 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 1nc3A1 LEU 80 H -0.00 0.63 0.27 -0.55 8.37 8.72 1nc3A1 LEU 80 HA -0.01 0.14 0.76 -0.75 4.35 4.49 1nc3A1 LEU 80 HB2 -0.00 -0.03 -0.46 -0.04 1.64 1.10 1nc3A1 LEU 80 HB3 0.00 0.09 -0.13 -0.04 1.64 1.56 1nc3A1 LEU 80 HG -0.03 -0.05 -0.51 -0.04 1.64 1.01 1nc3A1 LEU 80 HD13 -0.03 -0.02 -0.37 -0.04 0.93 0.47 1nc3A1 LEU 80 HD23 -0.03 0.02 -0.19 -0.04 0.89 0.64 1nc3A1 ALA 81 H 0.00 0.17 0.25 -0.55 8.40 8.28 1nc3A1 ALA 81 HA 0.00 0.20 0.53 -0.75 4.34 4.32 1nc3A1 ALA 81 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 1nc3A1 PRO 82 HA -0.00 0.10 0.32 -0.51 4.44 4.34 1nc3A1 PRO 82 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 1nc3A1 PRO 82 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1nc3A1 PRO 82 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 1nc3A1 PRO 82 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1nc3A1 PRO 82 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 1nc3A1 PRO 82 HD3 0.00 0.23 0.26 -0.04 3.65 4.11 1nc3A1 THR 83 H -0.00 0.07 -0.27 -0.55 8.28 7.53 1nc3A1 THR 83 HA -0.01 0.17 0.54 -0.75 4.39 4.34 1nc3A1 THR 83 HB -0.01 0.01 0.09 -0.04 4.32 4.38 1nc3A1 THR 83 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 1nc3A1 LEU 84 H -0.01 0.45 -0.41 -0.55 8.37 7.85 1nc3A1 LEU 84 HA -0.01 0.05 0.50 -0.75 4.35 4.13 1nc3A1 LEU 84 HB2 -0.01 0.17 0.02 -0.04 1.64 1.78 1nc3A1 LEU 84 HB3 -0.01 -0.06 -0.14 -0.04 1.64 1.38 1nc3A1 LEU 84 HG -0.00 -0.05 -0.10 -0.04 1.64 1.44 1nc3A1 LEU 84 HD13 0.00 -0.06 0.02 -0.04 0.93 0.85 1nc3A1 LEU 84 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 1nc3A1 LYS 85 H -0.03 0.17 0.18 -0.55 8.42 8.19 1nc3A1 LYS 85 HA -0.05 0.14 0.75 -0.75 4.32 4.40 1nc3A1 LYS 85 HB2 -0.05 0.02 0.02 -0.04 1.87 1.82 1nc3A1 LYS 85 HB3 -0.07 -0.03 0.08 -0.04 1.79 1.73 1nc3A1 LYS 85 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.28 1nc3A1 LYS 85 HG3 -0.03 0.12 -0.25 -0.04 1.46 1.26 1nc3A1 LYS 85 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.62 1nc3A1 LYS 85 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1nc3A1 LYS 85 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1nc3A1 LYS 85 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1nc3A1 VAL 86 H -0.15 0.11 0.06 -0.55 8.24 7.71 1nc3A1 VAL 86 HA -0.10 -0.05 0.21 -0.75 4.13 3.44 1nc3A1 VAL 86 HB -0.46 -0.00 0.08 -0.04 2.12 1.70 1nc3A1 VAL 86 HG13 -0.42 0.04 -0.15 -0.04 0.97 0.40 1nc3A1 VAL 86 HG23 -0.32 -0.03 -0.20 -0.04 0.95 0.36 1nc3A1 GLY 87 H -0.05 0.62 0.30 -0.55 8.43 8.76 1nc3A1 GLY 87 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 1nc3A1 GLY 87 HA3 -0.04 0.14 0.70 -0.51 4.01 4.30 1nc3A1 ASP 88 H -0.04 0.48 -0.28 -0.55 8.40 8.01 1nc3A1 ASP 88 HA -0.01 0.14 0.53 -0.75 4.63 4.53 1nc3A1 ASP 88 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.70 1nc3A1 ASP 88 HB3 -0.01 0.10 0.02 -0.04 2.70 2.76 1nc3A1 ILE 89 H -0.00 0.54 0.38 -0.55 8.25 8.62 1nc3A1 ILE 89 HA 0.01 0.26 0.98 -0.75 4.18 4.67 1nc3A1 ILE 89 HB 0.00 -0.05 0.04 -0.04 1.89 1.84 1nc3A1 ILE 89 HG12 -0.00 0.00 0.05 -0.04 1.49 1.50 1nc3A1 ILE 89 HG13 0.00 0.00 -0.06 -0.04 1.21 1.11 1nc3A1 ILE 89 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 1nc3A1 ILE 89 HD13 0.00 0.01 -0.19 -0.04 0.88 0.66 1nc3A1 VAL 90 H 0.01 0.73 0.34 -0.55 8.24 8.77 1nc3A1 VAL 90 HA 0.01 0.31 1.06 -0.75 4.13 4.75 1nc3A1 VAL 90 HB 0.02 -0.02 -0.15 -0.04 2.12 1.93 1nc3A1 VAL 90 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 1nc3A1 VAL 90 HG23 0.02 -0.04 -0.18 -0.04 0.95 0.71 1nc3A1 VAL 91 H 0.01 0.67 0.33 -0.55 8.24 8.70 1nc3A1 VAL 91 HA 0.01 0.37 1.11 -0.75 4.13 4.87 1nc3A1 VAL 91 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 1nc3A1 VAL 91 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 1nc3A1 VAL 91 HG23 0.00 0.01 -0.23 -0.04 0.95 0.68 1nc3A1 SER 92 H 0.03 0.45 0.33 -0.55 8.46 8.72 1nc3A1 SER 92 HA 0.03 0.36 0.84 -0.75 4.49 4.96 1nc3A1 SER 92 HB2 0.10 0.03 0.04 -0.04 3.95 4.08 1nc3A1 SER 92 HB3 0.08 -0.03 0.13 -0.04 3.93 4.07 1nc3A1 ASP 93 H 0.02 0.42 0.32 -0.55 8.40 8.62 1nc3A1 ASP 93 HA -0.04 0.22 0.83 -0.75 4.63 4.88 1nc3A1 ASP 93 HB2 -0.01 0.04 0.12 -0.04 2.71 2.81 1nc3A1 ASP 93 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1nc3A1 GLU 94 H 0.05 0.16 0.20 -0.55 8.60 8.47 1nc3A1 GLU 94 HA 0.14 0.27 0.67 -0.75 4.29 4.62 1nc3A1 GLU 94 HB2 0.04 0.13 -0.47 -0.04 2.09 1.75 1nc3A1 GLU 94 HB3 0.05 -0.11 -0.17 -0.04 1.99 1.71 1nc3A1 GLU 94 HG2 0.07 -0.02 -0.12 -0.04 2.34 2.23 1nc3A1 GLU 94 HG3 0.06 0.05 -0.25 -0.04 2.34 2.16 1nc3A1 ALA 95 H 0.18 0.61 0.30 -0.55 8.40 8.95 1nc3A1 ALA 95 HA 0.03 0.40 1.02 -0.75 4.34 5.03 1nc3A1 ALA 95 HB3 0.04 -0.04 -0.06 -0.04 1.41 1.30 1nc3A1 ARG 96 H -0.09 0.48 0.35 -0.55 8.46 8.65 1nc3A1 ARG 96 HA -0.07 0.22 0.85 -0.75 4.34 4.58 1nc3A1 ARG 96 HB2 -0.18 -0.09 -0.05 -0.04 1.90 1.54 1nc3A1 ARG 96 HB3 -0.01 0.19 -0.01 -0.04 1.80 1.93 1nc3A1 ARG 96 HG2 0.02 0.33 0.16 -0.04 1.67 2.14 1nc3A1 ARG 96 HG3 0.02 -0.18 -0.38 -0.04 1.67 1.10 1nc3A1 ARG 96 HD2 0.26 -0.07 -0.13 -0.04 3.22 3.23 1nc3A1 ARG 96 HD3 0.35 0.14 -0.09 -0.04 3.22 3.58 1nc3A1 TYR 97 H -0.03 0.38 0.22 -0.55 8.29 8.31 1nc3A1 TYR 97 HA -0.10 0.02 0.72 -0.75 4.56 4.45 1nc3A1 TYR 97 HB2 -0.03 0.29 0.26 -0.04 3.06 3.55 1nc3A1 TYR 97 HB3 -0.08 -0.17 0.08 -0.04 2.98 2.76 1nc3A1 TYR 97 HD2 -0.00 0.11 -0.01 -0.04 7.15 7.21 1nc3A1 TYR 97 HE2 0.09 -0.02 -0.15 -0.04 6.85 6.73 1nc3A1 HIS 98 H -0.21 0.55 0.35 -0.55 8.41 8.55 1nc3A1 HIS 98 HA 0.13 0.27 0.76 -0.75 4.63 5.03 1nc3A1 HIS 98 HB2 0.18 0.05 0.08 -0.04 3.26 3.54 1nc3A1 HIS 98 HB3 -0.27 -0.01 -0.00 -0.04 3.20 2.87 1nc3A1 HIS 98 HD2 -0.04 -0.05 -0.54 -0.04 6.97 6.30 1nc3A1 HIS 98 HE1 0.05 -0.04 -0.12 -0.04 7.75 7.59 1nc3A1 ASP 99 H -0.18 0.04 -0.00 -0.55 8.40 7.71 1nc3A1 ASP 99 HA 0.16 0.32 0.89 -0.75 4.63 5.24 1nc3A1 ASP 99 HB2 -0.02 0.06 0.17 -0.04 2.71 2.88 1nc3A1 ASP 99 HB3 -0.10 -0.01 0.00 -0.04 2.70 2.56 1nc3A1 ALA 100 H -0.03 0.22 -0.29 -0.55 8.40 7.76 1nc3A1 ALA 100 HA -0.14 0.12 0.68 -0.75 4.34 4.25 1nc3A1 ALA 100 HB3 -0.12 0.04 -0.11 -0.04 1.41 1.17 1nc3A1 ASP 101 H -0.09 0.21 0.02 -0.55 8.40 7.98 1nc3A1 ASP 101 HA -0.23 0.05 0.67 -0.75 4.63 4.35 1nc3A1 ASP 101 HB2 -0.09 0.13 -0.28 -0.04 2.71 2.42 1nc3A1 ASP 101 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 1nc3A1 VAL 102 H 0.00 0.34 -0.01 -0.55 8.24 8.03 1nc3A1 VAL 102 HA 0.16 0.20 0.84 -0.75 4.13 4.58 1nc3A1 VAL 102 HB 0.01 0.08 0.08 -0.04 2.12 2.26 1nc3A1 VAL 102 HG13 0.24 -0.00 0.10 -0.04 0.97 1.27 1nc3A1 VAL 102 HG23 -0.09 0.03 -0.12 -0.04 0.95 0.73 1nc3A1 THR 103 H 0.11 0.13 -0.15 -0.55 8.28 7.82 1nc3A1 THR 103 HA 0.15 0.33 0.36 -0.75 4.39 4.48 1nc3A1 THR 103 HB 0.10 0.06 0.03 -0.04 4.32 4.47 1nc3A1 THR 103 HG23 0.20 0.04 -0.01 -0.04 1.22 1.40 1nc3A1 ALA 104 H 0.07 0.07 -0.34 -0.55 8.40 7.66 1nc3A1 ALA 104 HA -0.06 0.09 0.35 -0.75 4.34 3.95 1nc3A1 ALA 104 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 1nc3A1 PHE 105 H 0.27 0.44 -0.53 -0.55 8.34 7.97 1nc3A1 PHE 105 HA 0.04 0.22 0.93 -0.75 4.62 5.05 1nc3A1 PHE 105 HB2 0.37 0.10 0.11 -0.04 3.15 3.69 1nc3A1 PHE 105 HB3 0.21 -0.01 0.17 -0.04 3.06 3.39 1nc3A1 PHE 105 HD2 0.08 -0.01 0.02 -0.04 7.28 7.33 1nc3A1 PHE 105 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.35 1nc3A1 PHE 105 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1nc3A1 GLY 106 H 0.05 0.71 -0.21 -0.55 8.43 8.44 1nc3A1 GLY 106 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 1nc3A1 GLY 106 HA3 -0.11 0.10 0.56 -0.51 4.01 4.05 1nc3A1 TYR 107 H 0.19 0.12 -0.22 -0.55 8.29 7.83 1nc3A1 TYR 107 HA 0.03 0.12 0.59 -0.75 4.56 4.55 1nc3A1 TYR 107 HB2 0.05 -0.12 -0.27 -0.04 3.06 2.67 1nc3A1 TYR 107 HB3 0.01 0.06 -0.14 -0.04 2.98 2.88 1nc3A1 TYR 107 HD2 0.07 0.08 -0.10 -0.04 7.15 7.17 1nc3A1 TYR 107 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1nc3A1 GLU 108 H 0.14 0.10 0.09 -0.55 8.60 8.38 1nc3A1 GLU 108 HA 0.08 0.07 0.44 -0.75 4.29 4.13 1nc3A1 GLU 108 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 1nc3A1 GLU 108 HB3 0.07 -0.04 0.05 -0.04 1.99 2.04 1nc3A1 GLU 108 HG2 0.09 0.17 0.02 -0.04 2.34 2.58 1nc3A1 GLU 108 HG3 0.05 -0.02 0.10 -0.04 2.34 2.43 1nc3A1 TYR 109 H 0.17 0.12 0.18 -0.55 8.29 8.22 1nc3A1 TYR 109 HA 0.09 -0.06 0.45 -0.75 4.56 4.28 1nc3A1 TYR 109 HB2 -0.01 -0.01 0.17 -0.04 3.06 3.17 1nc3A1 TYR 109 HB3 -0.09 0.05 0.13 -0.04 2.98 3.03 1nc3A1 TYR 109 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.00 1nc3A1 TYR 109 HE2 0.30 -0.00 -0.01 -0.04 6.85 7.09 1nc3A1 GLY 110 H -0.70 0.30 0.20 -0.55 8.43 7.68 1nc3A1 GLY 110 HA2 -0.04 -0.07 0.42 -0.51 4.01 3.80 1nc3A1 GLY 110 HA3 0.30 0.15 0.69 -0.51 4.01 4.64 1nc3A1 GLN 111 H 0.02 0.42 -0.60 -0.55 8.47 7.76 1nc3A1 GLN 111 HA 0.03 0.17 0.62 -0.75 4.36 4.42 1nc3A1 GLN 111 HB2 0.04 -0.07 -0.01 -0.04 2.15 2.07 1nc3A1 GLN 111 HB3 0.10 0.09 0.00 -0.04 2.02 2.17 1nc3A1 GLN 111 HG2 -0.00 -0.00 -0.52 -0.04 2.40 1.83 1nc3A1 GLN 111 HG3 -0.05 0.18 -0.37 -0.04 2.39 2.11 1nc3A1 GLN 111 HE21 0.08 -0.08 0.01 -0.04 6.97 6.95 1nc3A1 GLN 111 HE22 0.02 0.64 0.08 -0.04 7.69 8.39 1nc3A1 LEU 112 H -0.01 0.24 0.08 -0.55 8.37 8.13 1nc3A1 LEU 112 HA -0.18 0.10 0.74 -0.75 4.35 4.26 1nc3A1 LEU 112 HB2 0.04 0.01 0.03 -0.04 1.64 1.67 1nc3A1 LEU 112 HB3 -0.06 0.10 -0.02 -0.04 1.64 1.62 1nc3A1 LEU 112 HG -0.05 -0.02 -0.32 -0.04 1.64 1.20 1nc3A1 LEU 112 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.58 1nc3A1 LEU 112 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.68 1nc3A1 PRO 113 HA -0.48 0.02 0.41 -0.51 4.44 3.88 1nc3A1 PRO 113 HB2 -0.23 0.03 0.04 -0.04 2.28 2.08 1nc3A1 PRO 113 HB3 -0.32 0.05 0.06 -0.04 2.02 1.78 1nc3A1 PRO 113 HG2 -0.40 0.03 0.07 -0.04 2.03 1.69 1nc3A1 PRO 113 HG3 -1.25 0.05 0.05 -0.04 2.03 0.84 1nc3A1 PRO 113 HD2 -0.24 0.09 0.15 -0.04 3.68 3.64 1nc3A1 PRO 113 HD3 -0.37 0.10 0.20 -0.04 3.65 3.54 1nc3A1 GLY 114 H 0.01 0.13 0.16 -0.55 8.43 8.17 1nc3A1 GLY 114 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1nc3A1 GLY 114 HA3 -0.01 0.10 0.52 -0.51 4.01 4.12 1nc3A1 CYS 115 H -0.07 0.40 -0.21 -0.55 8.50 8.07 1nc3A1 CYS 115 HA -0.09 0.23 0.96 -0.75 4.58 4.93 1nc3A1 CYS 115 HB2 -0.12 -0.03 0.00 -0.04 2.97 2.78 1nc3A1 CYS 115 HB3 -0.28 0.06 0.03 -0.04 2.97 2.74 1nc3A1 PRO 116 HA -0.15 0.04 0.53 -0.51 4.44 4.35 1nc3A1 PRO 116 HB2 -0.30 0.03 0.14 -0.04 2.28 2.11 1nc3A1 PRO 116 HB3 -0.19 0.02 0.13 -0.04 2.02 1.94 1nc3A1 PRO 116 HG2 -1.20 0.01 -0.07 -0.04 2.03 0.73 1nc3A1 PRO 116 HG3 -0.70 0.03 0.10 -0.04 2.03 1.42 1nc3A1 PRO 116 HD2 -0.57 0.08 0.20 -0.04 3.68 3.36 1nc3A1 PRO 116 HD3 -0.28 0.17 0.11 -0.04 3.65 3.61 1nc3A1 ALA 117 H -0.11 0.11 0.16 -0.55 8.40 8.00 1nc3A1 ALA 117 HA -0.07 0.01 0.32 -0.75 4.34 3.85 1nc3A1 ALA 117 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1nc3A1 GLY 118 H -0.26 0.13 -0.25 -0.55 8.43 7.51 1nc3A1 GLY 118 HA2 -0.21 0.20 0.76 -0.51 4.01 4.26 1nc3A1 GLY 118 HA3 -0.09 -0.05 0.17 -0.51 4.01 3.53 1nc3A1 PHE 119 H 0.10 0.54 0.26 -0.55 8.34 8.68 1nc3A1 PHE 119 HA -0.03 0.18 0.85 -0.75 4.62 4.86 1nc3A1 PHE 119 HB2 -0.08 -0.12 0.12 -0.04 3.15 3.03 1nc3A1 PHE 119 HB3 0.02 0.10 -0.09 -0.04 3.06 3.04 1nc3A1 PHE 119 HD2 -0.29 0.06 -0.03 -0.04 7.28 6.98 1nc3A1 PHE 119 HE2 -0.44 0.00 -0.02 -0.04 7.38 6.87 1nc3A1 PHE 119 HZ -0.70 -0.00 -0.03 -0.04 7.32 6.54 1nc3A1 LYS 120 H 0.18 0.21 0.12 -0.55 8.42 8.37 1nc3A1 LYS 120 HA 0.11 0.08 0.80 -0.75 4.32 4.55 1nc3A1 LYS 120 HB2 0.08 -0.02 0.14 -0.04 1.87 2.03 1nc3A1 LYS 120 HB3 0.02 0.16 0.05 -0.04 1.79 1.97 1nc3A1 LYS 120 HG2 0.03 0.05 0.01 -0.04 1.46 1.50 1nc3A1 LYS 120 HG3 0.03 -0.08 -0.11 -0.04 1.46 1.26 1nc3A1 LYS 120 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1nc3A1 LYS 120 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 1nc3A1 LYS 120 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1nc3A1 LYS 120 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1nc3A1 ALA 121 H -0.07 0.29 -0.14 -0.55 8.40 7.93 1nc3A1 ALA 121 HA -1.42 0.09 0.49 -0.75 4.34 2.75 1nc3A1 ALA 121 HB3 -0.33 -0.04 -0.03 -0.04 1.41 0.98 1nc3A1 ASP 122 H -0.42 0.51 0.33 -0.55 8.40 8.27 1nc3A1 ASP 122 HA -0.09 0.11 0.55 -0.75 4.63 4.45 1nc3A1 ASP 122 HB2 -0.11 0.04 0.21 -0.04 2.71 2.81 1nc3A1 ASP 122 HB3 -0.12 -0.03 0.15 -0.04 2.70 2.66 1nc3A1 ASP 123 H -0.05 0.22 0.21 -0.55 8.40 8.23 1nc3A1 ASP 123 HA -0.05 0.08 0.37 -0.75 4.63 4.29 1nc3A1 ASP 123 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.78 1nc3A1 ASP 123 HB3 -0.02 0.03 0.01 -0.04 2.70 2.67 1nc3A1 LYS 124 H -0.03 0.13 -0.09 -0.55 8.42 7.87 1nc3A1 LYS 124 HA -0.02 0.10 0.39 -0.75 4.32 4.03 1nc3A1 LYS 124 HB2 -0.03 0.02 0.01 -0.04 1.87 1.82 1nc3A1 LYS 124 HB3 -0.02 0.10 0.03 -0.04 1.79 1.86 1nc3A1 LYS 124 HG2 -0.02 -0.11 0.09 -0.04 1.46 1.38 1nc3A1 LYS 124 HG3 -0.02 0.11 0.03 -0.04 1.46 1.54 1nc3A1 LYS 124 HD2 -0.01 0.08 0.01 -0.04 1.69 1.73 1nc3A1 LYS 124 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.52 1nc3A1 LYS 124 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1nc3A1 LYS 124 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1nc3A1 LEU 125 H -0.05 0.06 -0.29 -0.55 8.37 7.54 1nc3A1 LEU 125 HA -0.04 0.10 0.30 -0.75 4.35 3.96 1nc3A1 LEU 125 HB2 -0.10 0.10 0.02 -0.04 1.64 1.63 1nc3A1 LEU 125 HB3 -0.05 -0.01 -0.09 -0.04 1.64 1.44 1nc3A1 LEU 125 HG -0.05 -0.09 -0.04 -0.04 1.64 1.42 1nc3A1 LEU 125 HD13 -0.04 0.03 -0.26 -0.04 0.93 0.62 1nc3A1 LEU 125 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 1nc3A1 ILE 126 H -0.07 0.53 -0.18 -0.55 8.25 7.98 1nc3A1 ILE 126 HA -0.04 0.00 0.35 -0.75 4.18 3.74 1nc3A1 ILE 126 HB -0.04 0.06 0.10 -0.04 1.89 1.96 1nc3A1 ILE 126 HG12 -0.07 0.13 0.06 -0.04 1.49 1.56 1nc3A1 ILE 126 HG13 -0.10 0.13 -0.00 -0.04 1.21 1.20 1nc3A1 ILE 126 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 1nc3A1 ILE 126 HD13 -0.07 -0.06 -0.11 -0.04 0.88 0.60 1nc3A1 ALA 127 H -0.03 0.64 -0.12 -0.55 8.40 8.34 1nc3A1 ALA 127 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1nc3A1 ALA 127 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 1nc3A1 ALA 128 H -0.02 0.69 -0.16 -0.55 8.40 8.36 1nc3A1 ALA 128 HA -0.02 0.02 0.34 -0.75 4.34 3.92 1nc3A1 ALA 128 HB3 -0.02 0.05 0.04 -0.04 1.41 1.43 1nc3A1 ALA 129 H -0.02 0.64 -0.14 -0.55 8.40 8.34 1nc3A1 ALA 129 HA -0.01 -0.01 0.33 -0.75 4.34 3.89 1nc3A1 ALA 129 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1nc3A1 GLU 130 H -0.01 0.61 -0.20 -0.55 8.60 8.46 1nc3A1 GLU 130 HA -0.01 -0.04 0.42 -0.75 4.29 3.91 1nc3A1 GLU 130 HB2 -0.01 0.13 0.08 -0.04 2.09 2.25 1nc3A1 GLU 130 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.90 1nc3A1 GLU 130 HG2 -0.01 0.12 -0.00 -0.04 2.34 2.40 1nc3A1 GLU 130 HG3 -0.01 -0.05 -0.10 -0.04 2.34 2.14 1nc3A1 ALA 131 H -0.01 0.60 -0.26 -0.55 8.40 8.19 1nc3A1 ALA 131 HA -0.00 -0.03 0.47 -0.75 4.34 4.02 1nc3A1 ALA 131 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1nc3A1 CYS 132 H -0.01 0.51 -0.07 -0.55 8.50 8.38 1nc3A1 CYS 132 HA -0.00 0.04 0.38 -0.75 4.58 4.24 1nc3A1 CYS 132 HB2 -0.00 0.10 0.09 -0.04 2.97 3.12 1nc3A1 CYS 132 HB3 -0.00 -0.05 -0.06 -0.04 2.97 2.81 1nc3A1 ILE 133 H -0.00 0.54 -0.20 -0.55 8.25 8.03 1nc3A1 ILE 133 HA -0.00 -0.04 0.29 -0.75 4.18 3.67 1nc3A1 ILE 133 HB -0.00 0.10 0.15 -0.04 1.89 2.09 1nc3A1 ILE 133 HG12 -0.00 -0.07 -0.11 -0.04 1.49 1.27 1nc3A1 ILE 133 HG13 -0.00 0.04 -0.01 -0.04 1.21 1.19 1nc3A1 ILE 133 HG23 -0.00 -0.00 -0.24 -0.04 0.93 0.64 1nc3A1 ILE 133 HD13 -0.00 -0.03 -0.25 -0.04 0.88 0.56 1nc3A1 ALA 134 H -0.00 0.54 -0.23 -0.55 8.40 8.16 1nc3A1 ALA 134 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1nc3A1 ALA 134 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1nc3A1 GLU 135 H -0.00 0.61 -0.07 -0.55 8.60 8.59 1nc3A1 GLU 135 HA -0.00 -0.01 0.37 -0.75 4.29 3.90 1nc3A1 GLU 135 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 1nc3A1 GLU 135 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 1nc3A1 GLU 135 HG2 0.00 -0.09 0.04 -0.04 2.34 2.26 1nc3A1 GLU 135 HG3 -0.00 0.29 0.13 -0.04 2.34 2.72 1nc3A1 LEU 136 H -0.00 0.53 -0.27 -0.55 8.37 8.08 1nc3A1 LEU 136 HA -0.00 0.09 0.66 -0.75 4.35 4.35 1nc3A1 LEU 136 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.62 1nc3A1 LEU 136 HB3 -0.00 -0.08 0.04 -0.04 1.64 1.56 1nc3A1 LEU 136 HG 0.00 0.06 -0.07 -0.04 1.64 1.59 1nc3A1 LEU 136 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 1nc3A1 LEU 136 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1nc3A1 ASN 137 H -0.00 0.36 -0.40 -0.55 8.53 7.94 1nc3A1 ASN 137 HA -0.00 0.06 0.34 -0.75 4.76 4.41 1nc3A1 ASN 137 HB2 -0.00 0.03 -0.11 -0.04 2.88 2.76 1nc3A1 ASN 137 HB3 -0.00 0.13 -0.05 -0.04 2.79 2.82 1nc3A1 ASN 137 HD21 -0.00 -0.08 0.05 -0.04 7.03 6.96 1nc3A1 ASN 137 HD22 -0.00 0.02 0.06 -0.04 7.74 7.78 1nc3A1 LEU 138 H -0.00 0.38 -0.02 -0.55 8.37 8.17 1nc3A1 LEU 138 HA -0.01 0.13 0.73 -0.75 4.35 4.45 1nc3A1 LEU 138 HB2 -0.00 -0.05 -0.05 -0.04 1.64 1.50 1nc3A1 LEU 138 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1nc3A1 LEU 138 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 1nc3A1 LEU 138 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1nc3A1 LEU 138 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 1nc3A1 ASN 139 H -0.01 0.11 0.18 -0.55 8.53 8.26 1nc3A1 ASN 139 HA -0.01 0.16 0.71 -0.75 4.76 4.87 1nc3A1 ASN 139 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 1nc3A1 ASN 139 HB3 -0.01 -0.09 0.14 -0.04 2.79 2.79 1nc3A1 ASN 139 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 1nc3A1 ASN 139 HD22 -0.01 -0.10 -0.01 -0.04 7.74 7.58 1nc3A1 ALA 140 H -0.00 0.31 0.22 -0.55 8.40 8.39 1nc3A1 ALA 140 HA -0.00 0.19 0.75 -0.75 4.34 4.52 1nc3A1 ALA 140 HB3 -0.00 0.00 -0.17 -0.04 1.41 1.20 1nc3A1 VAL 141 H 0.00 0.56 0.32 -0.55 8.24 8.57 1nc3A1 VAL 141 HA 0.00 0.15 0.84 -0.75 4.13 4.37 1nc3A1 VAL 141 HB 0.00 -0.05 0.03 -0.04 2.12 2.06 1nc3A1 VAL 141 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1nc3A1 VAL 141 HG23 -0.00 -0.00 -0.29 -0.04 0.95 0.61 1nc3A1 ARG 142 H 0.00 0.22 0.19 -0.55 8.46 8.32 1nc3A1 ARG 142 HA 0.00 0.35 1.05 -0.75 4.34 4.99 1nc3A1 ARG 142 HB2 -0.00 -0.00 -0.02 -0.04 1.90 1.84 1nc3A1 ARG 142 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 1nc3A1 ARG 142 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1nc3A1 ARG 142 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 1nc3A1 ARG 142 HD2 -0.00 -0.02 -0.15 -0.04 3.22 3.00 1nc3A1 ARG 142 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.05 1nc3A1 GLY 143 H 0.01 0.51 0.39 -0.55 8.43 8.79 1nc3A1 GLY 143 HA2 0.01 0.04 0.33 -0.51 4.01 3.89 1nc3A1 GLY 143 HA3 0.02 0.20 0.64 -0.51 4.01 4.35 1nc3A1 LEU 144 H 0.03 0.26 0.12 -0.55 8.37 8.24 1nc3A1 LEU 144 HA 0.03 0.14 0.55 -0.75 4.35 4.32 1nc3A1 LEU 144 HB2 0.05 0.03 -0.03 -0.04 1.64 1.66 1nc3A1 LEU 144 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 1nc3A1 LEU 144 HG -0.01 -0.07 -0.51 -0.04 1.64 1.00 1nc3A1 LEU 144 HD13 0.01 0.03 -0.26 -0.04 0.93 0.66 1nc3A1 LEU 144 HD23 0.16 0.01 -0.16 -0.04 0.89 0.86 1nc3A1 ILE 145 H 0.03 0.70 0.48 -0.55 8.25 8.91 1nc3A1 ILE 145 HA -0.00 0.18 1.03 -0.75 4.18 4.64 1nc3A1 ILE 145 HB 0.04 -0.01 0.16 -0.04 1.89 2.03 1nc3A1 ILE 145 HG12 0.02 -0.00 -0.16 -0.04 1.49 1.31 1nc3A1 ILE 145 HG13 0.03 0.12 -0.29 -0.04 1.21 1.02 1nc3A1 ILE 145 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 1nc3A1 ILE 145 HD13 0.04 -0.02 -0.27 -0.04 0.88 0.59 1nc3A1 VAL 146 H -0.03 0.61 0.35 -0.55 8.24 8.62 1nc3A1 VAL 146 HA -0.10 0.31 1.29 -0.75 4.13 4.87 1nc3A1 VAL 146 HB -0.11 -0.03 0.04 -0.04 2.12 1.98 1nc3A1 VAL 146 HG13 -0.53 0.01 -0.19 -0.04 0.97 0.23 1nc3A1 VAL 146 HG23 -0.08 0.02 0.05 -0.04 0.95 0.90 1nc3A1 SER 147 H -0.02 0.51 0.39 -0.55 8.46 8.80 1nc3A1 SER 147 HA 0.11 0.39 1.09 -0.75 4.49 5.32 1nc3A1 SER 147 HB2 0.05 0.04 -0.13 -0.04 3.95 3.87 1nc3A1 SER 147 HB3 0.04 -0.03 -0.21 -0.04 3.93 3.69 1nc3A1 GLY 148 H 0.05 0.56 0.48 -0.55 8.43 8.97 1nc3A1 GLY 148 HA2 -0.20 0.08 0.59 -0.51 4.01 3.97 1nc3A1 GLY 148 HA3 -0.49 0.10 0.37 -0.51 4.01 3.48 1nc3A1 ASP 149 H -0.05 0.23 0.13 -0.55 8.40 8.15 1nc3A1 ASP 149 HA 0.02 0.15 0.95 -0.75 4.63 5.00 1nc3A1 ASP 149 HB2 -0.02 0.06 0.19 -0.04 2.71 2.90 1nc3A1 ASP 149 HB3 0.00 0.08 0.29 -0.04 2.70 3.03 1nc3A1 ALA 150 H 0.08 0.17 -0.58 -0.55 8.40 7.53 1nc3A1 ALA 150 HA 0.08 0.20 0.83 -0.75 4.34 4.70 1nc3A1 ALA 150 HB3 0.09 0.03 -0.15 -0.04 1.41 1.35 1nc3A1 PHE 151 H 0.17 0.21 0.04 -0.55 8.34 8.20 1nc3A1 PHE 151 HA -0.03 0.06 0.58 -0.75 4.62 4.47 1nc3A1 PHE 151 HB2 -0.09 0.00 0.03 -0.04 3.15 3.05 1nc3A1 PHE 151 HB3 -0.06 0.02 0.11 -0.04 3.06 3.09 1nc3A1 PHE 151 HD2 -0.14 -0.03 -0.17 -0.04 7.28 6.90 1nc3A1 PHE 151 HE2 -0.26 -0.09 -0.19 -0.04 7.38 6.80 1nc3A1 PHE 151 HZ -0.01 0.09 -0.29 -0.04 7.32 7.06 1nc3A1 ILE 152 H -0.37 0.16 0.07 -0.55 8.25 7.57 1nc3A1 ILE 152 HA -0.10 0.01 0.33 -0.75 4.18 3.67 1nc3A1 ILE 152 HB -0.25 -0.04 0.08 -0.04 1.89 1.64 1nc3A1 ILE 152 HG12 -0.12 0.04 0.04 -0.04 1.49 1.40 1nc3A1 ILE 152 HG13 -0.19 0.04 -0.06 -0.04 1.21 0.96 1nc3A1 ILE 152 HG23 -0.11 0.02 -0.16 -0.04 0.93 0.64 1nc3A1 ILE 152 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.56 1nc3A1 ASN 153 H -0.04 0.15 0.02 -0.55 8.53 8.11 1nc3A1 ASN 153 HA -0.02 0.12 0.53 -0.75 4.76 4.64 1nc3A1 ASN 153 HB2 0.22 0.05 -0.29 -0.04 2.88 2.82 1nc3A1 ASN 153 HB3 0.09 0.02 0.06 -0.04 2.79 2.91 1nc3A1 ASN 153 HD21 0.14 0.05 0.05 -0.04 7.03 7.23 1nc3A1 ASN 153 HD22 0.13 0.03 0.00 -0.04 7.74 7.86 1nc3A1 GLY 154 H -0.04 0.58 -0.03 -0.55 8.43 8.40 1nc3A1 GLY 154 HA2 -0.01 0.14 0.40 -0.51 4.01 4.04 1nc3A1 GLY 154 HA3 0.01 -0.04 0.46 -0.51 4.01 3.93 1nc3A1 SER 155 H 0.01 0.11 0.19 -0.55 8.46 8.22 1nc3A1 SER 155 HA 0.01 0.11 0.36 -0.75 4.49 4.22 1nc3A1 SER 155 HB2 0.02 0.09 -0.04 -0.04 3.95 3.97 1nc3A1 SER 155 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 1nc3A1 VAL 156 H 0.01 0.18 0.19 -0.55 8.24 8.06 1nc3A1 VAL 156 HA -0.00 0.09 0.49 -0.75 4.13 3.95 1nc3A1 VAL 156 HB -0.00 0.06 0.09 -0.04 2.12 2.23 1nc3A1 VAL 156 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 1nc3A1 VAL 156 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1nc3A1 GLY 157 H 0.01 0.15 -0.06 -0.55 8.43 7.98 1nc3A1 GLY 157 HA2 0.03 0.08 0.34 -0.51 4.01 3.94 1nc3A1 GLY 157 HA3 0.01 0.01 0.26 -0.51 4.01 3.77 1nc3A1 LEU 158 H -0.02 0.37 -0.33 -0.55 8.37 7.84 1nc3A1 LEU 158 HA -0.06 0.06 0.37 -0.75 4.35 3.97 1nc3A1 LEU 158 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 1nc3A1 LEU 158 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 1nc3A1 LEU 158 HG -0.01 0.02 -0.31 -0.04 1.64 1.30 1nc3A1 LEU 158 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1nc3A1 LEU 158 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 1nc3A1 ALA 159 H -0.00 0.37 -0.13 -0.55 8.40 8.08 1nc3A1 ALA 159 HA 0.01 0.06 0.31 -0.75 4.34 3.97 1nc3A1 ALA 159 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1nc3A1 LYS 160 H 0.01 0.53 -0.23 -0.55 8.42 8.17 1nc3A1 LYS 160 HA 0.01 0.03 0.42 -0.75 4.32 4.02 1nc3A1 LYS 160 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 1nc3A1 LYS 160 HB3 0.05 0.10 0.09 -0.04 1.79 2.00 1nc3A1 LYS 160 HG2 0.08 0.02 -0.14 -0.04 1.46 1.38 1nc3A1 LYS 160 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1nc3A1 LYS 160 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 1nc3A1 LYS 160 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.69 1nc3A1 LYS 160 HE2 0.21 0.06 -0.03 -0.04 2.99 3.19 1nc3A1 LYS 160 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.01 1nc3A1 ILE 161 H 0.02 0.33 -0.25 -0.55 8.25 7.80 1nc3A1 ILE 161 HA 0.21 0.02 0.40 -0.75 4.18 4.06 1nc3A1 ILE 161 HB -0.05 0.16 0.17 -0.04 1.89 2.12 1nc3A1 ILE 161 HG12 -0.27 -0.05 -0.01 -0.04 1.49 1.11 1nc3A1 ILE 161 HG13 -0.07 0.12 0.07 -0.04 1.21 1.28 1nc3A1 ILE 161 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1nc3A1 ILE 161 HD13 -0.57 -0.05 -0.09 -0.04 0.88 0.12 1nc3A1 ARG 162 H 0.04 0.56 -0.09 -0.55 8.46 8.40 1nc3A1 ARG 162 HA 0.06 0.10 0.18 -0.75 4.34 3.92 1nc3A1 ARG 162 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 1nc3A1 ARG 162 HB3 0.03 0.00 -0.04 -0.04 1.80 1.74 1nc3A1 ARG 162 HG2 0.02 0.05 -0.04 -0.04 1.67 1.65 1nc3A1 ARG 162 HG3 0.01 0.04 -0.06 -0.04 1.67 1.61 1nc3A1 ARG 162 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.04 1nc3A1 ARG 162 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1nc3A1 HIS 163 H 0.11 0.46 -0.36 -0.55 8.41 8.09 1nc3A1 HIS 163 HA -0.04 0.04 0.54 -0.75 4.63 4.41 1nc3A1 HIS 163 HB2 -0.04 -0.05 0.07 -0.04 3.26 3.20 1nc3A1 HIS 163 HB3 -0.06 0.06 0.18 -0.04 3.20 3.33 1nc3A1 HIS 163 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.87 1nc3A1 HIS 163 HE1 -0.11 -0.04 -0.05 -0.04 7.75 7.51 1nc3A1 ASN 164 H 0.01 0.66 0.02 -0.55 8.53 8.67 1nc3A1 ASN 164 HA -0.47 0.03 0.52 -0.75 4.76 4.09 1nc3A1 ASN 164 HB2 -0.06 0.04 0.14 -0.04 2.88 2.96 1nc3A1 ASN 164 HB3 -0.95 -0.06 0.02 -0.04 2.79 1.76 1nc3A1 ASN 164 HD21 -0.43 -0.09 -0.00 -0.04 7.03 6.46 1nc3A1 ASN 164 HD22 -0.15 0.02 -0.04 -0.04 7.74 7.53 1nc3A1 PHE 165 H 0.09 0.70 -0.29 -0.55 8.34 8.29 1nc3A1 PHE 165 HA -0.01 0.14 0.83 -0.75 4.62 4.83 1nc3A1 PHE 165 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 1nc3A1 PHE 165 HB3 0.03 -0.15 0.05 -0.04 3.06 2.96 1nc3A1 PHE 165 HD2 0.08 0.01 -0.06 -0.04 7.28 7.27 1nc3A1 PHE 165 HE2 0.29 0.04 -0.03 -0.04 7.38 7.64 1nc3A1 PHE 165 HZ 0.36 0.07 -0.10 -0.04 7.32 7.60 1nc3A1 PRO 166 HA 0.02 0.18 0.48 -0.51 4.44 4.61 1nc3A1 PRO 166 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 1nc3A1 PRO 166 HB3 -0.04 0.10 0.15 -0.04 2.02 2.18 1nc3A1 PRO 166 HG2 -0.02 -0.09 0.03 -0.04 2.03 1.90 1nc3A1 PRO 166 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 1nc3A1 PRO 166 HD2 -0.10 0.11 -0.04 -0.04 3.68 3.61 1nc3A1 PRO 166 HD3 -0.15 0.41 -0.24 -0.04 3.65 3.62 1nc3A1 GLN 167 H 0.07 0.03 -0.43 -0.55 8.47 7.60 1nc3A1 GLN 167 HA 0.03 0.20 0.60 -0.75 4.36 4.44 1nc3A1 GLN 167 HB2 0.03 -0.03 0.09 -0.04 2.15 2.21 1nc3A1 GLN 167 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 1nc3A1 GLN 167 HG2 0.09 -0.04 -0.31 -0.04 2.40 2.09 1nc3A1 GLN 167 HG3 0.06 -0.03 -0.06 -0.04 2.39 2.32 1nc3A1 GLN 167 HE21 0.07 0.08 -0.01 -0.04 6.97 7.08 1nc3A1 GLN 167 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.65 1nc3A1 ALA 168 H 0.12 0.53 -0.27 -0.55 8.40 8.23 1nc3A1 ALA 168 HA 0.04 -0.00 0.39 -0.75 4.34 4.02 1nc3A1 ALA 168 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.40 1nc3A1 ILE 169 H 0.02 0.61 0.31 -0.55 8.25 8.64 1nc3A1 ILE 169 HA 0.01 0.21 0.81 -0.75 4.18 4.45 1nc3A1 ILE 169 HB 0.01 -0.08 0.01 -0.04 1.89 1.79 1nc3A1 ILE 169 HG12 0.01 0.18 -0.24 -0.04 1.49 1.40 1nc3A1 ILE 169 HG13 0.01 -0.07 -0.42 -0.04 1.21 0.69 1nc3A1 ILE 169 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 1nc3A1 ILE 169 HD13 0.01 -0.01 -0.40 -0.04 0.88 0.45 1nc3A1 ALA 170 H 0.00 0.28 0.17 -0.55 8.40 8.31 1nc3A1 ALA 170 HA -0.01 0.25 0.64 -0.75 4.34 4.47 1nc3A1 ALA 170 HB3 0.01 -0.01 -0.18 -0.04 1.41 1.19 1nc3A1 VAL 171 H -0.02 0.58 0.31 -0.55 8.24 8.56 1nc3A1 VAL 171 HA -0.00 0.34 1.07 -0.75 4.13 4.79 1nc3A1 VAL 171 HB -0.11 0.07 -0.07 -0.04 2.12 1.97 1nc3A1 VAL 171 HG13 -0.10 0.00 0.01 -0.04 0.97 0.84 1nc3A1 VAL 171 HG23 -0.07 -0.00 -0.03 -0.04 0.95 0.81 1nc3A1 GLU 172 H 0.06 0.57 0.38 -0.55 8.60 9.06 1nc3A1 GLU 172 HA 0.04 0.11 0.56 -0.75 4.29 4.25 1nc3A1 GLU 172 HB2 0.07 -0.22 0.25 -0.04 2.09 2.15 1nc3A1 GLU 172 HB3 0.07 0.15 0.17 -0.04 1.99 2.33 1nc3A1 GLU 172 HG2 0.05 0.16 -0.12 -0.04 2.34 2.39 1nc3A1 GLU 172 HG3 0.04 0.01 -0.35 -0.04 2.34 1.99 1nc3A1 MET 173 H 0.07 0.13 0.19 -0.55 8.47 8.31 1nc3A1 MET 173 HA 0.06 0.17 1.26 -0.75 4.52 5.26 1nc3A1 MET 173 HB2 0.07 -0.05 0.06 -0.04 2.15 2.19 1nc3A1 MET 173 HB3 0.05 -0.04 0.24 -0.04 2.03 2.24 1nc3A1 MET 173 HG2 0.08 0.24 -0.15 -0.04 2.63 2.76 1nc3A1 MET 173 HG3 0.09 -0.14 -0.37 -0.04 2.56 2.09 1nc3A1 MET 173 HE3 0.05 -0.03 -0.20 -0.04 2.10 1.88 1nc3A1 GLU 174 H 0.04 -0.03 0.10 -0.55 8.60 8.16 1nc3A1 GLU 174 HA 0.02 0.25 0.84 -0.75 4.29 4.64 1nc3A1 GLU 174 HB2 0.03 0.03 -0.01 -0.04 2.09 2.09 1nc3A1 GLU 174 HB3 0.00 0.09 -0.05 -0.04 1.99 1.99 1nc3A1 GLU 174 HG2 0.03 0.22 -0.06 -0.04 2.34 2.48 1nc3A1 GLU 174 HG3 0.03 0.12 -0.24 -0.04 2.34 2.21 1nc3A1 ALA 175 H 0.01 -0.02 0.03 -0.55 8.40 7.88 1nc3A1 ALA 175 HA -0.04 0.15 0.26 -0.75 4.34 3.96 1nc3A1 ALA 175 HB3 0.01 0.04 -0.04 -0.04 1.41 1.37 1nc3A1 THR 176 H -0.09 0.05 -0.27 -0.55 8.28 7.42 1nc3A1 THR 176 HA -0.32 0.14 0.24 -0.75 4.39 3.70 1nc3A1 THR 176 HB -0.46 -0.02 -0.20 -0.04 4.32 3.60 1nc3A1 THR 176 HG23 -0.76 0.04 -0.23 -0.04 1.22 0.22 1nc3A1 ALA 177 H -0.06 0.15 -0.42 -0.55 8.40 7.53 1nc3A1 ALA 177 HA 0.06 0.10 0.40 -0.75 4.34 4.14 1nc3A1 ALA 177 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1nc3A1 ILE 178 H -0.13 0.40 -0.18 -0.55 8.25 7.78 1nc3A1 ILE 178 HA -0.12 0.10 0.33 -0.75 4.18 3.74 1nc3A1 ILE 178 HB -0.14 0.05 0.03 -0.04 1.89 1.79 1nc3A1 ILE 178 HG12 -0.05 0.09 -0.11 -0.04 1.49 1.38 1nc3A1 ILE 178 HG13 -0.06 -0.01 -0.13 -0.04 1.21 0.98 1nc3A1 ILE 178 HG23 -0.09 0.01 -0.24 -0.04 0.93 0.58 1nc3A1 ILE 178 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1nc3A1 ALA 179 H -0.46 0.56 -0.08 -0.55 8.40 7.87 1nc3A1 ALA 179 HA -1.32 0.06 0.27 -0.75 4.34 2.60 1nc3A1 ALA 179 HB3 -0.83 -0.00 -0.03 -0.04 1.41 0.51 1nc3A1 HIS 180 H -0.61 0.50 -0.35 -0.55 8.41 7.40 1nc3A1 HIS 180 HA -1.36 0.03 0.36 -0.75 4.63 2.91 1nc3A1 HIS 180 HB2 -0.76 0.07 0.13 -0.04 3.26 2.65 1nc3A1 HIS 180 HB3 -0.27 0.09 0.16 -0.04 3.20 3.13 1nc3A1 HIS 180 HD2 0.00 -0.02 -0.18 -0.04 6.97 6.73 1nc3A1 HIS 180 HE1 0.10 -0.02 -0.07 -0.04 7.75 7.71 1nc3A1 VAL 181 H -0.14 0.47 -0.18 -0.55 8.24 7.84 1nc3A1 VAL 181 HA 0.04 0.03 0.40 -0.75 4.13 3.84 1nc3A1 VAL 181 HB -0.04 0.06 0.09 -0.04 2.12 2.20 1nc3A1 VAL 181 HG13 0.18 -0.00 -0.25 -0.04 0.97 0.85 1nc3A1 VAL 181 HG23 -0.09 0.03 0.06 -0.04 0.95 0.91 1nc3A1 CYS 182 H -0.08 0.52 -0.20 -0.55 8.50 8.19 1nc3A1 CYS 182 HA 0.14 0.04 0.35 -0.75 4.58 4.36 1nc3A1 CYS 182 HB2 -0.08 -0.02 0.09 -0.04 2.97 2.91 1nc3A1 CYS 182 HB3 0.17 0.42 -0.02 -0.04 2.97 3.50 1nc3A1 HIS 183 H 0.08 0.67 -0.14 -0.55 8.41 8.48 1nc3A1 HIS 183 HA 0.15 0.01 0.42 -0.75 4.63 4.46 1nc3A1 HIS 183 HB2 0.29 -0.06 0.11 -0.04 3.26 3.57 1nc3A1 HIS 183 HB3 0.13 0.20 0.22 -0.04 3.20 3.70 1nc3A1 HIS 183 HD2 0.20 -0.04 0.06 -0.04 6.97 7.15 1nc3A1 HIS 183 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 1nc3A1 ASN 184 H 0.15 0.46 -0.17 -0.55 8.53 8.42 1nc3A1 ASN 184 HA -0.10 0.02 0.38 -0.75 4.76 4.30 1nc3A1 ASN 184 HB2 -0.09 0.10 0.12 -0.04 2.88 2.97 1nc3A1 ASN 184 HB3 -0.32 -0.05 0.01 -0.04 2.79 2.40 1nc3A1 ASN 184 HD21 0.19 -0.04 -0.03 -0.04 7.03 7.11 1nc3A1 ASN 184 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.62 1nc3A1 PHE 185 H 0.11 0.27 -0.42 -0.55 8.34 7.75 1nc3A1 PHE 185 HA -0.02 0.13 0.85 -0.75 4.62 4.84 1nc3A1 PHE 185 HB2 -0.01 0.01 0.05 -0.04 3.15 3.17 1nc3A1 PHE 185 HB3 -0.01 0.01 0.06 -0.04 3.06 3.07 1nc3A1 PHE 185 HD2 -0.02 0.12 -0.02 -0.04 7.28 7.32 1nc3A1 PHE 185 HE2 -0.04 -0.06 -0.04 -0.04 7.38 7.20 1nc3A1 PHE 185 HZ -0.04 -0.06 -0.03 -0.04 7.32 7.14 1nc3A1 ASN 186 H 0.00 0.33 -0.36 -0.55 8.53 7.95 1nc3A1 ASN 186 HA 0.00 -0.03 0.33 -0.75 4.76 4.31 1nc3A1 ASN 186 HB2 -0.03 -0.03 -0.09 -0.04 2.88 2.69 1nc3A1 ASN 186 HB3 0.03 0.19 0.03 -0.04 2.79 3.00 1nc3A1 ASN 186 HD21 0.01 -0.08 0.07 -0.04 7.03 6.99 1nc3A1 ASN 186 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 1nc3A1 VAL 187 H 0.13 0.59 -0.04 -0.55 8.24 8.36 1nc3A1 VAL 187 HA 0.07 0.28 0.88 -0.75 4.13 4.61 1nc3A1 VAL 187 HB 0.11 -0.18 0.01 -0.04 2.12 2.02 1nc3A1 VAL 187 HG13 0.06 0.04 -0.30 -0.04 0.97 0.73 1nc3A1 VAL 187 HG23 0.07 0.04 -0.20 -0.04 0.95 0.82 1nc3A1 PRO 188 HA 0.09 -0.01 0.49 -0.51 4.44 4.51 1nc3A1 PRO 188 HB2 0.01 -0.01 0.11 -0.04 2.28 2.36 1nc3A1 PRO 188 HB3 -0.01 -0.13 0.14 -0.04 2.02 1.97 1nc3A1 PRO 188 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 1nc3A1 PRO 188 HG3 0.03 -0.01 0.09 -0.04 2.03 2.10 1nc3A1 PRO 188 HD2 0.04 0.41 0.36 -0.04 3.68 4.46 1nc3A1 PRO 188 HD3 0.05 0.31 0.28 -0.04 3.65 4.25 1nc3A1 PHE 189 H -0.11 0.13 0.30 -0.55 8.34 8.11 1nc3A1 PHE 189 HA 0.01 0.34 1.01 -0.75 4.62 5.23 1nc3A1 PHE 189 HB2 0.01 -0.05 0.01 -0.04 3.15 3.07 1nc3A1 PHE 189 HB3 0.02 0.14 -0.19 -0.04 3.06 2.99 1nc3A1 PHE 189 HD2 0.03 0.06 -0.20 -0.04 7.28 7.13 1nc3A1 PHE 189 HE2 0.06 0.01 -0.28 -0.04 7.38 7.13 1nc3A1 PHE 189 HZ 0.07 0.11 -0.49 -0.04 7.32 6.96 1nc3A1 VAL 190 H 0.17 0.58 0.34 -0.55 8.24 8.77 1nc3A1 VAL 190 HA -0.23 0.05 0.56 -0.75 4.13 3.76 1nc3A1 VAL 190 HB -0.11 0.00 -0.14 -0.04 2.12 1.83 1nc3A1 VAL 190 HG13 -0.00 0.03 -0.16 -0.04 0.97 0.80 1nc3A1 VAL 190 HG23 -0.06 0.06 -0.06 -0.04 0.95 0.85 1nc3A1 VAL 191 H 0.07 0.16 0.20 -0.55 8.24 8.13 1nc3A1 VAL 191 HA 0.10 0.27 1.04 -0.75 4.13 4.78 1nc3A1 VAL 191 HB 0.10 -0.08 0.15 -0.04 2.12 2.25 1nc3A1 VAL 191 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.84 1nc3A1 VAL 191 HG23 0.21 -0.02 -0.12 -0.04 0.95 0.98 1nc3A1 VAL 192 H 0.04 0.76 0.25 -0.55 8.24 8.74 1nc3A1 VAL 192 HA 0.02 0.32 1.02 -0.75 4.13 4.74 1nc3A1 VAL 192 HB 0.02 -0.03 0.12 -0.04 2.12 2.20 1nc3A1 VAL 192 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1nc3A1 VAL 192 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1nc3A1 ARG 193 H 0.03 0.52 0.20 -0.55 8.46 8.65 1nc3A1 ARG 193 HA 0.03 0.14 1.09 -0.75 4.34 4.85 1nc3A1 ARG 193 HB2 0.04 -0.07 -0.14 -0.04 1.90 1.69 1nc3A1 ARG 193 HB3 0.05 0.05 -0.27 -0.04 1.80 1.58 1nc3A1 ARG 193 HG2 0.05 -0.07 -0.46 -0.04 1.67 1.15 1nc3A1 ARG 193 HG3 0.04 0.00 -0.49 -0.04 1.67 1.19 1nc3A1 ARG 193 HD2 0.05 -0.06 -0.23 -0.04 3.22 2.94 1nc3A1 ARG 193 HD3 0.06 0.28 -0.19 -0.04 3.22 3.34 1nc3A1 ALA 194 H 0.03 0.49 0.37 -0.55 8.40 8.75 1nc3A1 ALA 194 HA 0.01 0.40 1.05 -0.75 4.34 5.05 1nc3A1 ALA 194 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1nc3A1 ILE 195 H 0.00 0.79 0.14 -0.55 8.25 8.63 1nc3A1 ILE 195 HA 0.04 0.10 0.58 -0.75 4.18 4.14 1nc3A1 ILE 195 HB -0.02 0.06 0.14 -0.04 1.89 2.03 1nc3A1 ILE 195 HG12 0.00 0.27 -0.14 -0.04 1.49 1.58 1nc3A1 ILE 195 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 1nc3A1 ILE 195 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.68 1nc3A1 ILE 195 HD13 0.02 -0.03 -0.35 -0.04 0.88 0.48 1nc3A1 SER 196 H 0.09 0.44 0.48 -0.55 8.46 8.92 1nc3A1 SER 196 HA 0.06 0.24 0.92 -0.75 4.49 4.96 1nc3A1 SER 196 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1nc3A1 SER 196 HB3 0.04 0.01 0.10 -0.04 3.93 4.04 1nc3A1 ASP 197 H 0.08 0.34 0.36 -0.55 8.40 8.63 1nc3A1 ASP 197 HA 0.10 0.14 0.47 -0.75 4.63 4.59 1nc3A1 ASP 197 HB2 0.16 -0.17 0.20 -0.04 2.71 2.86 1nc3A1 ASP 197 HB3 0.29 0.25 -0.06 -0.04 2.70 3.13 1nc3A1 VAL 198 H 0.05 0.12 0.10 -0.55 8.24 7.96 1nc3A1 VAL 198 HA 0.00 0.29 0.98 -0.75 4.13 4.65 1nc3A1 VAL 198 HB 0.00 0.16 0.17 -0.04 2.12 2.41 1nc3A1 VAL 198 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1nc3A1 VAL 198 HG23 0.02 -0.05 -0.01 -0.04 0.95 0.86 1nc3A1 ALA 199 H -0.00 -0.01 -0.26 -0.55 8.40 7.58 1nc3A1 ALA 199 HA -0.13 0.13 0.31 -0.75 4.34 3.89 1nc3A1 ALA 199 HB3 -0.12 0.03 -0.11 -0.04 1.41 1.17 1nc3A1 ASP 200 H 0.02 -0.08 -0.35 -0.55 8.40 7.44 1nc3A1 ASP 200 HA 0.00 0.17 0.81 -0.75 4.63 4.86 1nc3A1 ASP 200 HB2 0.02 -0.07 0.17 -0.04 2.71 2.79 1nc3A1 ASP 200 HB3 0.01 0.26 -0.00 -0.04 2.70 2.92 1nc3A1 GLN 201 H 0.03 0.20 0.10 -0.55 8.47 8.25 1nc3A1 GLN 201 HA 0.05 0.28 0.28 -0.75 4.36 4.22 1nc3A1 GLN 201 HB2 0.04 -0.02 0.10 -0.04 2.15 2.23 1nc3A1 GLN 201 HB3 0.05 0.07 0.01 -0.04 2.02 2.10 1nc3A1 GLN 201 HG2 0.03 0.06 0.12 -0.04 2.40 2.57 1nc3A1 GLN 201 HG3 0.03 -0.11 0.16 -0.04 2.39 2.43 1nc3A1 GLN 201 HE21 0.02 0.06 0.04 -0.04 6.97 7.05 1nc3A1 GLN 201 HE22 0.02 -0.05 0.07 -0.04 7.69 7.69 1nc3A1 GLN 202 H 0.07 0.04 -0.42 -0.55 8.47 7.61 1nc3A1 GLN 202 HA 0.11 0.25 0.88 -0.75 4.36 4.85 1nc3A1 GLN 202 HB2 0.08 0.00 0.01 -0.04 2.15 2.21 1nc3A1 GLN 202 HB3 0.09 -0.03 0.18 -0.04 2.02 2.22 1nc3A1 GLN 202 HG2 0.06 0.07 -0.08 -0.04 2.40 2.41 1nc3A1 GLN 202 HG3 0.06 -0.02 -0.05 -0.04 2.39 2.33 1nc3A1 GLN 202 HE21 0.04 0.06 -0.00 -0.04 6.97 7.03 1nc3A1 GLN 202 HE22 0.05 0.01 -0.00 -0.04 7.69 7.70 1nc3A1 SER 203 H 0.13 0.77 -0.23 -0.55 8.46 8.59 1nc3A1 SER 203 HA 0.20 -0.06 0.36 -0.75 4.49 4.24 1nc3A1 SER 203 HB2 0.08 -0.05 0.09 -0.04 3.95 4.03 1nc3A1 SER 203 HB3 0.04 -0.18 0.13 -0.04 3.93 3.88 1nc3A1 HIS 204 H 0.35 0.20 -0.27 -0.55 8.41 8.15 1nc3A1 HIS 204 HA 0.03 0.08 0.45 -0.75 4.63 4.43 1nc3A1 HIS 204 HB2 -0.00 0.03 0.04 -0.04 3.26 3.29 1nc3A1 HIS 204 HB3 0.07 0.03 0.07 -0.04 3.20 3.33 1nc3A1 HIS 204 HD2 -0.26 -0.04 0.03 -0.04 6.97 6.66 1nc3A1 HIS 204 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.69 1nc3A1 LEU 205 H 0.09 0.16 -0.10 -0.55 8.37 7.97 1nc3A1 LEU 205 HA -0.24 0.12 0.53 -0.75 4.35 4.00 1nc3A1 LEU 205 HB2 0.04 0.02 0.15 -0.04 1.64 1.81 1nc3A1 LEU 205 HB3 -0.02 0.05 0.01 -0.04 1.64 1.63 1nc3A1 LEU 205 HG -0.04 0.04 0.03 -0.04 1.64 1.64 1nc3A1 LEU 205 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 1nc3A1 LEU 205 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1nc3A1 SER 206 H 0.14 0.54 -0.02 -0.55 8.46 8.57 1nc3A1 SER 206 HA 0.22 0.06 0.44 -0.75 4.49 4.45 1nc3A1 SER 206 HB2 0.21 -0.02 0.11 -0.04 3.95 4.21 1nc3A1 SER 206 HB3 0.23 -0.07 0.21 -0.04 3.93 4.25 1nc3A1 PHE 207 H 0.35 0.60 -0.09 -0.55 8.34 8.64 1nc3A1 PHE 207 HA 0.15 0.01 0.35 -0.75 4.62 4.38 1nc3A1 PHE 207 HB2 0.33 0.07 0.14 -0.04 3.15 3.65 1nc3A1 PHE 207 HB3 0.04 0.12 0.18 -0.04 3.06 3.36 1nc3A1 PHE 207 HD2 0.11 0.03 -0.11 -0.04 7.28 7.27 1nc3A1 PHE 207 HE2 0.08 -0.03 -0.02 -0.04 7.38 7.36 1nc3A1 PHE 207 HZ 0.06 -0.05 -0.01 -0.04 7.32 7.28 1nc3A1 ASP 208 H 0.07 0.48 -0.27 -0.55 8.40 8.13 1nc3A1 ASP 208 HA -0.03 -0.05 0.41 -0.75 4.63 4.21 1nc3A1 ASP 208 HB2 -0.18 0.07 0.27 -0.04 2.71 2.83 1nc3A1 ASP 208 HB3 -0.12 -0.02 0.02 -0.04 2.70 2.54 1nc3A1 GLU 209 H -0.15 0.52 -0.12 -0.55 8.60 8.30 1nc3A1 GLU 209 HA -0.27 0.11 0.78 -0.75 4.29 4.15 1nc3A1 GLU 209 HB2 -0.69 0.02 0.17 -0.04 2.09 1.55 1nc3A1 GLU 209 HB3 -0.72 -0.04 0.10 -0.04 1.99 1.28 1nc3A1 GLU 209 HG2 -0.21 -0.02 0.03 -0.04 2.34 2.09 1nc3A1 GLU 209 HG3 -0.18 0.03 0.03 -0.04 2.34 2.18 1nc3A1 PHE 210 H -0.06 0.79 0.11 -0.55 8.34 8.63 1nc3A1 PHE 210 HA -0.05 0.21 1.17 -0.75 4.62 5.19 1nc3A1 PHE 210 HB2 -0.02 0.15 0.13 -0.04 3.15 3.36 1nc3A1 PHE 210 HB3 -0.03 -0.10 0.21 -0.04 3.06 3.11 1nc3A1 PHE 210 HD2 -0.00 0.04 0.05 -0.04 7.28 7.33 1nc3A1 PHE 210 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 1nc3A1 PHE 210 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1nc3A1 LEU 211 H -0.17 0.42 -0.09 -0.55 8.37 7.98 1nc3A1 LEU 211 HA -0.27 -0.01 0.50 -0.75 4.35 3.82 1nc3A1 LEU 211 HB2 -0.72 0.25 0.18 -0.04 1.64 1.30 1nc3A1 LEU 211 HB3 -0.25 0.03 0.12 -0.04 1.64 1.49 1nc3A1 LEU 211 HG -0.17 -0.06 -0.14 -0.04 1.64 1.23 1nc3A1 LEU 211 HD13 -0.45 -0.03 0.10 -0.04 0.93 0.51 1nc3A1 LEU 211 HD23 -0.23 -0.01 0.00 -0.04 0.89 0.62 1nc3A1 ALA 212 H -0.08 0.23 -0.20 -0.55 8.40 7.80 1nc3A1 ALA 212 HA -0.04 0.02 0.36 -0.75 4.34 3.92 1nc3A1 ALA 212 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1nc3A1 VAL 213 H 0.05 0.18 -0.18 -0.55 8.24 7.75 1nc3A1 VAL 213 HA 0.02 0.07 0.41 -0.75 4.13 3.89 1nc3A1 VAL 213 HB 0.04 0.04 0.08 -0.04 2.12 2.25 1nc3A1 VAL 213 HG13 0.14 0.00 0.07 -0.04 0.97 1.14 1nc3A1 VAL 213 HG23 0.07 0.07 -0.06 -0.04 0.95 0.99 1nc3A1 ALA 214 H 0.01 0.43 -0.26 -0.55 8.40 8.04 1nc3A1 ALA 214 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1nc3A1 ALA 214 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 1nc3A1 ALA 215 H -0.02 0.63 -0.08 -0.55 8.40 8.38 1nc3A1 ALA 215 HA -0.00 -0.10 0.37 -0.75 4.34 3.85 1nc3A1 ALA 215 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 1nc3A1 LYS 216 H -0.00 0.53 -0.18 -0.55 8.42 8.20 1nc3A1 LYS 216 HA -0.00 0.02 0.41 -0.75 4.32 4.00 1nc3A1 LYS 216 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1nc3A1 LYS 216 HB3 0.00 0.09 0.20 -0.04 1.79 2.05 1nc3A1 LYS 216 HG2 0.00 0.03 -0.08 -0.04 1.46 1.37 1nc3A1 LYS 216 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1nc3A1 LYS 216 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1nc3A1 LYS 216 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1nc3A1 LYS 216 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1nc3A1 LYS 216 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 1nc3A1 GLN 217 H 0.00 0.63 0.00 -0.55 8.47 8.56 1nc3A1 GLN 217 HA 0.00 0.04 0.42 -0.75 4.36 4.07 1nc3A1 GLN 217 HB2 0.00 0.02 0.20 -0.04 2.15 2.33 1nc3A1 GLN 217 HB3 0.00 0.02 0.06 -0.04 2.02 2.05 1nc3A1 GLN 217 HG2 0.00 0.08 0.16 -0.04 2.40 2.60 1nc3A1 GLN 217 HG3 -0.00 0.08 0.11 -0.04 2.39 2.53 1nc3A1 GLN 217 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1nc3A1 GLN 217 HE22 -0.00 0.05 0.02 -0.04 7.69 7.71 1nc3A1 SER 218 H 0.01 0.70 -0.03 -0.55 8.46 8.59 1nc3A1 SER 218 HA 0.01 0.08 0.44 -0.75 4.49 4.26 1nc3A1 SER 218 HB2 0.02 -0.07 0.17 -0.04 3.95 4.03 1nc3A1 SER 218 HB3 0.02 -0.02 0.19 -0.04 3.93 4.08 1nc3A1 SER 219 H 0.00 0.56 -0.13 -0.55 8.46 8.35 1nc3A1 SER 219 HA 0.01 -0.05 0.35 -0.75 4.49 4.05 1nc3A1 SER 219 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 1nc3A1 SER 219 HB3 0.00 -0.00 0.19 -0.04 3.93 4.08 1nc3A1 LEU 220 H 0.00 0.56 -0.16 -0.55 8.37 8.22 1nc3A1 LEU 220 HA 0.00 0.02 0.40 -0.75 4.35 4.01 1nc3A1 LEU 220 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 1nc3A1 LEU 220 HB3 0.00 0.08 0.15 -0.04 1.64 1.84 1nc3A1 LEU 220 HG 0.00 -0.00 -0.32 -0.04 1.64 1.27 1nc3A1 LEU 220 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.87 1nc3A1 LEU 220 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1nc3A1 MET 221 H 0.00 0.51 -0.23 -0.55 8.47 8.21 1nc3A1 MET 221 HA 0.00 0.03 0.39 -0.75 4.52 4.18 1nc3A1 MET 221 HB2 0.01 0.15 0.19 -0.04 2.15 2.46 1nc3A1 MET 221 HB3 0.00 -0.07 -0.08 -0.04 2.03 1.84 1nc3A1 MET 221 HG2 0.00 0.07 -0.00 -0.04 2.63 2.65 1nc3A1 MET 221 HG3 0.00 -0.05 -0.06 -0.04 2.56 2.41 1nc3A1 MET 221 HE3 -0.00 0.03 -0.04 -0.04 2.10 2.05 1nc3A1 VAL 222 H 0.01 0.73 -0.03 -0.55 8.24 8.39 1nc3A1 VAL 222 HA 0.00 -0.02 0.36 -0.75 4.13 3.73 1nc3A1 VAL 222 HB 0.01 0.06 0.12 -0.04 2.12 2.27 1nc3A1 VAL 222 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1nc3A1 VAL 222 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 1nc3A1 GLU 223 H 0.00 0.69 -0.16 -0.55 8.60 8.59 1nc3A1 GLU 223 HA 0.00 -0.02 0.32 -0.75 4.29 3.83 1nc3A1 GLU 223 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 1nc3A1 GLU 223 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 1nc3A1 GLU 223 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 1nc3A1 GLU 223 HG3 0.00 0.27 0.11 -0.04 2.34 2.68 1nc3A1 SER 224 H 0.00 0.50 -0.33 -0.55 8.46 8.08 1nc3A1 SER 224 HA 0.00 0.01 0.47 -0.75 4.49 4.22 1nc3A1 SER 224 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 1nc3A1 SER 224 HB3 0.00 -0.08 0.02 -0.04 3.93 3.83 1nc3A1 LEU 225 H -0.00 0.70 -0.07 -0.55 8.37 8.45 1nc3A1 LEU 225 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1nc3A1 LEU 225 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 1nc3A1 LEU 225 HB3 -0.01 0.07 0.09 -0.04 1.64 1.75 1nc3A1 LEU 225 HG -0.02 0.00 -0.22 -0.04 1.64 1.37 1nc3A1 LEU 225 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1nc3A1 LEU 225 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1nc3A1 VAL 226 H -0.01 0.72 -0.10 -0.55 8.24 8.29 1nc3A1 VAL 226 HA -0.04 -0.02 0.31 -0.75 4.13 3.63 1nc3A1 VAL 226 HB -0.02 0.12 0.10 -0.04 2.12 2.28 1nc3A1 VAL 226 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 1nc3A1 VAL 226 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 1nc3A1 GLN 227 H -0.02 0.44 -0.24 -0.55 8.47 8.10 1nc3A1 GLN 227 HA -0.02 0.03 0.31 -0.75 4.36 3.92 1nc3A1 GLN 227 HB2 0.02 0.03 0.12 -0.04 2.15 2.29 1nc3A1 GLN 227 HB3 0.01 0.11 0.18 -0.04 2.02 2.28 1nc3A1 GLN 227 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 1nc3A1 GLN 227 HG3 0.06 0.02 -0.29 -0.04 2.39 2.15 1nc3A1 GLN 227 HE21 0.14 0.00 0.01 -0.04 6.97 7.08 1nc3A1 GLN 227 HE22 0.13 -0.02 -0.03 -0.04 7.69 7.72 1nc3A1 LYS 228 H -0.02 0.59 -0.10 -0.55 8.42 8.34 1nc3A1 LYS 228 HA -0.01 0.11 0.32 -0.75 4.32 4.00 1nc3A1 LYS 228 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1nc3A1 LYS 228 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 1nc3A1 LYS 228 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.16 1nc3A1 LYS 228 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.34 1nc3A1 LYS 228 HD2 -0.01 0.09 0.00 -0.04 1.69 1.74 1nc3A1 LYS 228 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 1nc3A1 LYS 228 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.95 1nc3A1 LYS 228 HE3 -0.00 -0.06 -0.23 -0.04 2.99 2.65 1nc3A1 LEU 229 H -0.06 0.65 -0.31 -0.55 8.37 8.10 1nc3A1 LEU 229 HA -0.06 -0.02 0.41 -0.75 4.35 3.93 1nc3A1 LEU 229 HB2 -0.07 0.14 0.09 -0.04 1.64 1.76 1nc3A1 LEU 229 HB3 -0.07 -0.07 -0.09 -0.04 1.64 1.37 1nc3A1 LEU 229 HG -0.04 0.06 -0.06 -0.04 1.64 1.56 1nc3A1 LEU 229 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1nc3A1 LEU 229 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1nc3A1 ALA 230 H -0.21 0.51 -0.20 -0.55 8.40 7.96 1nc3A1 ALA 230 HA -0.30 -0.03 0.49 -0.75 4.34 3.75 1nc3A1 ALA 230 HB3 -0.61 -0.02 0.08 -0.04 1.41 0.82 1nc3A1 HIS 231 H -0.23 0.44 -0.18 -0.55 8.41 7.89 1nc3A1 HIS 231 HA -0.09 0.13 0.89 -0.75 4.63 4.81 1nc3A1 HIS 231 HB2 -0.05 -0.05 0.16 -0.04 3.26 3.29 1nc3A1 HIS 231 HB3 -0.05 -0.07 0.07 -0.04 3.20 3.11 1nc3A1 HIS 231 HD2 -0.26 0.05 -0.06 -0.04 6.97 6.65 1nc3A1 HIS 231 HE1 -0.10 0.04 -0.03 -0.04 7.75 7.61 1nc3A1 GLY 232 H 0.10 0.20 0.03 -0.55 8.43 8.21 1nc3A1 GLY 232 HA2 0.01 0.28 0.51 -0.51 4.01 4.30 1nc3A1 GLY 232 HA3 0.03 0.01 0.15 -0.51 4.01 3.68