============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 30 0.900 14.399 22.237 24.828 -99.200 -91.000 TYR 32 0.840 10.378 27.762 26.910 -99.200 -91.000 TRP 35 1.040 7.086 23.638 39.925 -99.200 -91.000 TRP6 35 1.020 6.574 21.393 40.464 -99.200 -91.000 TYR 36 0.840 -0.107 26.796 36.898 -99.200 -91.000 TYR 49 0.840 6.911 33.736 35.862 -99.200 -91.000 TYR 50 0.840 12.784 29.911 31.196 -99.200 -91.000 PHE 62 1.000 5.359 27.841 48.229 -99.200 -91.000 TYR 71 0.840 12.191 20.977 34.290 -99.200 -91.000 PHE 83 1.000 0.267 20.930 55.286 -99.200 -91.000 TYR 86 0.840 1.886 22.737 46.398 -99.200 -91.000 TYR 87 0.840 -2.933 19.639 39.992 -99.200 -91.000 HIS 90 0.900 4.857 20.609 27.871 -99.200 -91.000 PHE 91 1.000 2.973 27.651 30.159 -99.200 -91.000 TRP 92 1.040 9.631 21.825 23.569 -99.200 -91.000 TRP6 92 1.020 11.068 23.586 22.955 -99.200 -91.000 PHE 98 1.000 -2.385 22.240 33.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7nL1 ASP 1 HA 0.06 -0.02 0.17 -0.75 4.63 4.09 1a7nL1 ASP 1 HB2 0.03 -0.06 -0.08 -0.04 2.71 2.56 1a7nL1 ASP 1 HB3 0.05 0.06 -0.15 -0.04 2.70 2.62 1a7nL1 ILE 2 H 0.09 0.20 0.02 -0.55 8.25 8.01 1a7nL1 ILE 2 HA 0.01 0.07 0.56 -0.75 4.18 4.07 1a7nL1 ILE 2 HB -0.26 0.04 0.01 -0.04 1.89 1.64 1a7nL1 ILE 2 HG12 0.01 0.02 -0.19 -0.04 1.49 1.29 1a7nL1 ILE 2 HG13 0.06 0.07 -0.09 -0.04 1.21 1.20 1a7nL1 ILE 2 HG23 -0.14 -0.04 -0.19 -0.04 0.93 0.52 1a7nL1 ILE 2 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.60 1a7nL1 VAL 3 H 0.02 0.11 0.21 -0.55 8.24 8.04 1a7nL1 VAL 3 HA 0.07 0.26 0.94 -0.75 4.13 4.65 1a7nL1 VAL 3 HB 0.05 0.04 0.07 -0.04 2.12 2.23 1a7nL1 VAL 3 HG13 0.04 0.05 -0.19 -0.04 0.97 0.83 1a7nL1 VAL 3 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1a7nL1 LEU 4 H 0.06 0.28 0.13 -0.55 8.37 8.29 1a7nL1 LEU 4 HA 0.04 0.35 0.94 -0.75 4.35 4.93 1a7nL1 LEU 4 HB2 0.05 0.02 -0.26 -0.04 1.64 1.42 1a7nL1 LEU 4 HB3 0.01 -0.04 -0.17 -0.04 1.64 1.40 1a7nL1 LEU 4 HG 0.12 0.03 -0.37 -0.04 1.64 1.37 1a7nL1 LEU 4 HD13 -0.03 -0.03 -0.30 -0.04 0.93 0.53 1a7nL1 LEU 4 HD23 -0.00 0.02 -0.29 -0.04 0.89 0.59 1a7nL1 THR 5 H 0.05 0.84 0.40 -0.55 8.28 9.02 1a7nL1 THR 5 HA 0.06 0.09 0.96 -0.75 4.39 4.75 1a7nL1 THR 5 HB 0.05 -0.00 0.10 -0.04 4.32 4.43 1a7nL1 THR 5 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 1a7nL1 GLN 6 H 0.08 0.15 0.25 -0.55 8.47 8.40 1a7nL1 GLN 6 HA 0.13 0.38 1.14 -0.75 4.36 5.26 1a7nL1 GLN 6 HB2 0.11 -0.07 0.06 -0.04 2.15 2.20 1a7nL1 GLN 6 HB3 0.14 0.18 -0.20 -0.04 2.02 2.10 1a7nL1 GLN 6 HG2 0.15 0.16 -0.01 -0.04 2.40 2.66 1a7nL1 GLN 6 HG3 0.10 -0.19 -0.11 -0.04 2.39 2.15 1a7nL1 GLN 6 HE21 0.25 0.36 -0.11 -0.04 6.97 7.43 1a7nL1 GLN 6 HE22 0.31 0.13 -0.20 -0.04 7.69 7.89 1a7nL1 SER 7 H 0.13 0.67 0.35 -0.55 8.46 9.07 1a7nL1 SER 7 HA 0.06 -0.05 0.67 -0.75 4.49 4.42 1a7nL1 SER 7 HB2 0.06 0.07 -0.30 -0.04 3.95 3.74 1a7nL1 SER 7 HB3 0.07 -0.01 -0.08 -0.04 3.93 3.87 1a7nL1 PRO 8 HA 0.04 0.06 0.43 -0.51 4.44 4.46 1a7nL1 PRO 8 HB2 0.03 0.06 0.10 -0.04 2.28 2.43 1a7nL1 PRO 8 HB3 0.02 0.01 0.17 -0.04 2.02 2.18 1a7nL1 PRO 8 HG2 0.03 0.00 -0.23 -0.04 2.03 1.79 1a7nL1 PRO 8 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1a7nL1 PRO 8 HD2 0.02 0.10 0.36 -0.04 3.68 4.11 1a7nL1 PRO 8 HD3 0.02 0.13 0.28 -0.04 3.65 4.03 1a7nL1 ALA 9 H 0.04 0.10 0.21 -0.55 8.40 8.21 1a7nL1 ALA 9 HA 0.05 0.32 0.64 -0.75 4.34 4.60 1a7nL1 ALA 9 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 1a7nL1 SER 10 H 0.04 0.19 0.06 -0.55 8.46 8.20 1a7nL1 SER 10 HA 0.05 0.26 0.78 -0.75 4.49 4.83 1a7nL1 SER 10 HB2 0.04 0.01 -0.00 -0.04 3.95 3.96 1a7nL1 SER 10 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 1a7nL1 LEU 11 H 0.06 0.69 0.33 -0.55 8.37 8.90 1a7nL1 LEU 11 HA 0.03 0.03 0.73 -0.75 4.35 4.39 1a7nL1 LEU 11 HB2 0.02 0.03 -0.29 -0.04 1.64 1.37 1a7nL1 LEU 11 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 1a7nL1 LEU 11 HG 0.02 -0.02 -0.27 -0.04 1.64 1.33 1a7nL1 LEU 11 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 1a7nL1 LEU 11 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1a7nL1 SER 12 H 0.04 0.16 0.18 -0.55 8.46 8.30 1a7nL1 SER 12 HA 0.07 0.37 0.85 -0.75 4.49 5.02 1a7nL1 SER 12 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1a7nL1 SER 12 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 1a7nL1 ALA 13 H 0.14 0.68 0.33 -0.55 8.40 9.01 1a7nL1 ALA 13 HA 0.07 0.09 0.59 -0.75 4.34 4.34 1a7nL1 ALA 13 HB3 0.12 0.03 -0.19 -0.04 1.41 1.34 1a7nL1 SER 14 H 0.08 0.18 0.14 -0.55 8.46 8.30 1a7nL1 SER 14 HA 0.09 0.05 0.88 -0.75 4.49 4.75 1a7nL1 SER 14 HB2 0.04 0.06 -0.04 -0.04 3.95 3.97 1a7nL1 SER 14 HB3 0.04 0.04 0.10 -0.04 3.93 4.06 1a7nL1 VAL 15 H 0.11 0.07 0.15 -0.55 8.24 8.02 1a7nL1 VAL 15 HA 0.15 0.17 0.26 -0.75 4.13 3.96 1a7nL1 VAL 15 HB 0.07 -0.04 0.13 -0.04 2.12 2.24 1a7nL1 VAL 15 HG13 0.06 0.04 0.07 -0.04 0.97 1.10 1a7nL1 VAL 15 HG23 0.19 -0.02 -0.01 -0.04 0.95 1.07 1a7nL1 GLY 16 H 0.00 0.83 0.17 -0.55 8.43 8.89 1a7nL1 GLY 16 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1a7nL1 GLY 16 HA3 -0.00 0.11 0.51 -0.51 4.01 4.11 1a7nL1 GLU 17 H 0.01 0.56 -0.37 -0.55 8.60 8.25 1a7nL1 GLU 17 HA -0.03 0.13 0.65 -0.75 4.29 4.29 1a7nL1 GLU 17 HB2 -0.01 0.04 0.03 -0.04 2.09 2.12 1a7nL1 GLU 17 HB3 -0.03 0.07 0.07 -0.04 1.99 2.06 1a7nL1 GLU 17 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 1a7nL1 GLU 17 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 1a7nL1 THR 18 H -0.05 0.18 0.24 -0.55 8.28 8.10 1a7nL1 THR 18 HA -0.12 0.33 1.10 -0.75 4.39 4.94 1a7nL1 THR 18 HB -0.06 -0.02 0.16 -0.04 4.32 4.35 1a7nL1 THR 18 HG23 -0.09 0.02 -0.17 -0.04 1.22 0.93 1a7nL1 VAL 19 H -0.17 0.68 0.34 -0.55 8.24 8.54 1a7nL1 VAL 19 HA -0.09 0.17 0.94 -0.75 4.13 4.39 1a7nL1 VAL 19 HB -0.10 0.03 -0.01 -0.04 2.12 1.99 1a7nL1 VAL 19 HG13 -0.08 0.00 -0.35 -0.04 0.97 0.50 1a7nL1 VAL 19 HG23 -0.22 0.02 -0.17 -0.04 0.95 0.53 1a7nL1 THR 20 H -0.09 0.23 0.18 -0.55 8.28 8.06 1a7nL1 THR 20 HA -0.16 0.34 1.11 -0.75 4.39 4.92 1a7nL1 THR 20 HB -0.06 -0.03 0.03 -0.04 4.32 4.23 1a7nL1 THR 20 HG23 -0.06 -0.01 -0.21 -0.04 1.22 0.90 1a7nL1 ILE 21 H -0.21 0.84 0.42 -0.55 8.25 8.74 1a7nL1 ILE 21 HA -0.01 0.25 1.01 -0.75 4.18 4.67 1a7nL1 ILE 21 HB 0.03 0.05 0.01 -0.04 1.89 1.95 1a7nL1 ILE 21 HG12 -0.43 0.10 0.08 -0.04 1.49 1.20 1a7nL1 ILE 21 HG13 -0.30 -0.06 -0.14 -0.04 1.21 0.67 1a7nL1 ILE 21 HG23 -0.11 -0.01 -0.31 -0.04 0.93 0.45 1a7nL1 ILE 21 HD13 -0.30 -0.00 -0.14 -0.04 0.88 0.39 1a7nL1 THR 22 H 0.12 0.73 0.41 -0.55 8.28 8.98 1a7nL1 THR 22 HA 0.26 0.28 1.13 -0.75 4.39 5.31 1a7nL1 THR 22 HB 0.09 0.01 0.13 -0.04 4.32 4.51 1a7nL1 THR 22 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.12 1a7nL1 CYS 23 H 0.33 0.71 0.33 -0.55 8.50 9.32 1a7nL1 CYS 23 HA 0.13 0.21 0.84 -0.75 4.58 5.01 1a7nL1 CYS 23 HB2 -0.11 -0.00 -0.19 -0.04 2.97 2.63 1a7nL1 CYS 23 HB3 0.06 -0.01 -0.00 -0.04 2.97 2.98 1a7nL1 ARG 24 H 0.08 0.76 0.39 -0.55 8.46 9.15 1a7nL1 ARG 24 HA 0.11 0.32 1.11 -0.75 4.34 5.12 1a7nL1 ALA 25 H 0.08 0.58 0.36 -0.55 8.40 8.87 1a7nL1 ALA 25 HA 0.02 0.30 0.96 -0.75 4.34 4.86 1a7nL1 ALA 25 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 1a7nL1 SER 26 H -0.00 0.40 0.30 -0.55 8.46 8.61 1a7nL1 SER 26 HA 0.00 0.11 0.54 -0.75 4.49 4.39 1a7nL1 SER 26 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1a7nL1 SER 26 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 1a7nL1 GLY 27 H -0.04 0.24 -0.29 -0.55 8.43 7.79 1a7nL1 GLY 27 HA2 -0.04 0.10 0.49 -0.51 4.01 4.05 1a7nL1 GLY 27 HA3 -0.03 0.09 0.19 -0.51 4.01 3.76 1a7nL1 ASN 28 H -0.14 0.16 0.07 -0.55 8.53 8.07 1a7nL1 ASN 28 HA -0.25 0.06 0.34 -0.75 4.76 4.15 1a7nL1 ASN 28 HB2 -0.26 0.04 0.11 -0.04 2.88 2.73 1a7nL1 ASN 28 HB3 -0.49 0.07 0.12 -0.04 2.79 2.45 1a7nL1 ASN 28 HD21 -0.33 -0.01 0.04 -0.04 7.03 6.69 1a7nL1 ASN 28 HD22 -0.25 0.08 0.03 -0.04 7.74 7.55 1a7nL1 ILE 29 H -0.20 0.40 0.24 -0.55 8.25 8.13 1a7nL1 ILE 29 HA -0.36 0.22 0.71 -0.75 4.18 4.00 1a7nL1 ILE 29 HB 0.06 -0.04 0.09 -0.04 1.89 1.96 1a7nL1 ILE 29 HG12 -0.02 0.13 0.04 -0.04 1.49 1.60 1a7nL1 ILE 29 HG13 -0.08 -0.17 -0.19 -0.04 1.21 0.73 1a7nL1 ILE 29 HG23 -0.26 0.07 -0.17 -0.04 0.93 0.53 1a7nL1 ILE 29 HD13 -0.40 0.03 -0.23 -0.04 0.88 0.23 1a7nL1 HIS 30 H -0.61 0.03 -0.06 -0.55 8.41 7.22 1a7nL1 HIS 30 HA -0.12 -0.04 0.34 -0.75 4.63 4.05 1a7nL1 HIS 30 HB2 -0.13 0.16 -0.17 -0.04 3.26 3.08 1a7nL1 HIS 30 HB3 -0.07 0.04 0.16 -0.04 3.20 3.29 1a7nL1 HIS 30 HD2 -0.17 0.00 0.01 -0.04 6.97 6.77 1a7nL1 HIS 30 HE1 -0.61 0.06 -0.04 -0.04 7.75 7.11 1a7nL1 ASN 31 H 0.11 0.02 -0.23 -0.55 8.53 7.89 1a7nL1 ASN 31 HA 0.05 0.00 0.10 -0.75 4.76 4.17 1a7nL1 ASN 31 HB2 -0.38 0.25 -0.12 -0.04 2.88 2.59 1a7nL1 ASN 31 HB3 -0.95 0.03 0.06 -0.04 2.79 1.89 1a7nL1 ASN 31 HD21 -0.05 0.28 0.11 -0.04 7.03 7.33 1a7nL1 ASN 31 HD22 -0.01 -0.02 -0.11 -0.04 7.74 7.55 1a7nL1 TYR 32 H 0.23 0.51 -0.53 -0.55 8.29 7.94 1a7nL1 TYR 32 HA 0.28 0.08 0.59 -0.75 4.56 4.76 1a7nL1 TYR 32 HB2 0.38 0.07 0.10 -0.04 3.06 3.56 1a7nL1 TYR 32 HB3 0.40 -0.09 0.05 -0.04 2.98 3.31 1a7nL1 TYR 32 HD2 0.41 0.06 0.01 -0.04 7.15 7.59 1a7nL1 TYR 32 HE2 0.33 -0.04 0.02 -0.04 6.85 7.12 1a7nL1 LEU 33 H -0.03 0.42 0.01 -0.55 8.37 8.22 1a7nL1 LEU 33 HA -0.02 0.34 0.89 -0.75 4.35 4.81 1a7nL1 LEU 33 HB2 -0.61 -0.10 -0.50 -0.04 1.64 0.40 1a7nL1 LEU 33 HB3 -0.38 -0.01 -0.11 -0.04 1.64 1.09 1a7nL1 LEU 33 HG -1.11 -0.03 -0.24 -0.04 1.64 0.22 1a7nL1 LEU 33 HD13 -0.55 0.02 -0.31 -0.04 0.93 0.04 1a7nL1 LEU 33 HD23 -0.35 0.03 -0.19 -0.04 0.89 0.33 1a7nL1 ALA 34 H 0.02 0.74 0.35 -0.55 8.40 8.97 1a7nL1 ALA 34 HA 0.06 0.20 0.88 -0.75 4.34 4.73 1a7nL1 ALA 34 HB3 0.16 -0.00 0.07 -0.04 1.41 1.60 1a7nL1 TRP 35 H 0.08 0.67 0.37 -0.55 7.97 8.55 1a7nL1 TRP 35 HA 0.11 0.28 1.11 -0.75 4.62 5.36 1a7nL1 TRP 35 HB2 0.01 -0.10 0.06 -0.04 3.23 3.16 1a7nL1 TRP 35 HB3 0.12 0.06 -0.08 -0.04 3.23 3.28 1a7nL1 TRP 35 HD1 0.03 0.01 -0.25 -0.04 7.22 6.97 1a7nL1 TRP 35 HE1 0.08 0.07 -0.23 -0.04 10.20 10.09 1a7nL1 TRP 35 HE3 0.20 0.07 -0.27 -0.04 7.59 7.55 1a7nL1 TRP 35 HZ2 0.11 -0.01 -0.42 -0.04 7.44 7.07 1a7nL1 TRP 35 HZ3 0.12 0.01 -0.33 -0.04 7.13 6.89 1a7nL1 TRP 35 HH2 0.08 -0.01 -0.52 -0.04 7.19 6.70 1a7nL1 TYR 36 H 0.53 0.73 0.38 -0.55 8.29 9.38 1a7nL1 TYR 36 HA 0.19 0.21 1.08 -0.75 4.56 5.29 1a7nL1 TYR 36 HB2 0.28 -0.05 -0.07 -0.04 3.06 3.17 1a7nL1 TYR 36 HB3 0.15 -0.00 -0.13 -0.04 2.98 2.95 1a7nL1 TYR 36 HD2 0.22 0.03 -0.44 -0.04 7.15 6.92 1a7nL1 TYR 36 HE2 0.14 -0.01 -0.20 -0.04 6.85 6.75 1a7nL1 GLN 37 H 0.14 0.70 0.37 -0.55 8.47 9.14 1a7nL1 GLN 37 HA -0.39 0.28 1.04 -0.75 4.36 4.54 1a7nL1 GLN 37 HB2 -0.19 -0.04 -0.03 -0.04 2.15 1.85 1a7nL1 GLN 37 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 1a7nL1 GLN 37 HG2 -0.19 -0.05 -0.28 -0.04 2.40 1.84 1a7nL1 GLN 37 HG3 -0.76 0.06 -0.12 -0.04 2.39 1.53 1a7nL1 GLN 37 HE21 0.19 -0.05 -0.05 -0.04 6.97 7.02 1a7nL1 GLN 37 HE22 0.18 0.19 -0.13 -0.04 7.69 7.89 1a7nL1 GLN 38 H -0.15 0.78 0.30 -0.55 8.47 8.85 1a7nL1 GLN 38 HA 0.02 0.21 0.85 -0.75 4.36 4.69 1a7nL1 GLN 38 HB2 0.15 -0.08 -0.18 -0.04 2.15 1.99 1a7nL1 GLN 38 HB3 0.18 -0.08 0.02 -0.04 2.02 2.09 1a7nL1 GLN 38 HG2 0.03 0.15 -0.27 -0.04 2.40 2.27 1a7nL1 GLN 38 HG3 0.01 0.05 -0.34 -0.04 2.39 2.07 1a7nL1 GLN 38 HE21 -0.08 -0.11 -0.01 -0.04 6.97 6.73 1a7nL1 GLN 38 HE22 -0.04 0.45 0.16 -0.04 7.69 8.21 1a7nL1 LYS 39 H 0.01 0.22 0.03 -0.55 8.42 8.13 1a7nL1 LYS 39 HA 0.03 0.14 0.87 -0.75 4.32 4.61 1a7nL1 LYS 39 HB2 0.03 0.06 -0.05 -0.04 1.87 1.87 1a7nL1 LYS 39 HB3 0.04 0.04 0.14 -0.04 1.79 1.96 1a7nL1 LYS 39 HG2 0.01 -0.07 -0.17 -0.04 1.46 1.18 1a7nL1 LYS 39 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 1a7nL1 LYS 39 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1a7nL1 LYS 39 HD3 0.04 -0.06 0.00 -0.04 1.68 1.62 1a7nL1 LYS 39 HE2 0.08 0.11 0.08 -0.04 2.99 3.22 1a7nL1 LYS 39 HE3 0.07 -0.10 0.05 -0.04 2.99 2.97 1a7nL1 GLN 40 H 0.04 0.13 0.13 -0.55 8.47 8.22 1a7nL1 GLN 40 HA 0.03 -0.00 0.38 -0.75 4.36 4.01 1a7nL1 GLN 40 HB2 0.03 0.01 0.14 -0.04 2.15 2.28 1a7nL1 GLN 40 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1a7nL1 GLN 40 HG2 0.02 -0.00 -0.02 -0.04 2.40 2.35 1a7nL1 GLN 40 HG3 0.02 0.04 -0.15 -0.04 2.39 2.25 1a7nL1 GLN 40 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 1a7nL1 GLN 40 HE22 0.03 0.00 0.02 -0.04 7.69 7.69 1a7nL1 GLY 41 H 0.01 0.10 0.18 -0.55 8.43 8.17 1a7nL1 GLY 41 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1a7nL1 GLY 41 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1a7nL1 LYS 42 H 0.01 0.45 -0.07 -0.55 8.42 8.26 1a7nL1 LYS 42 HA -0.00 0.11 0.81 -0.75 4.32 4.49 1a7nL1 LYS 42 HB2 0.01 -0.03 -0.06 -0.04 1.87 1.75 1a7nL1 LYS 42 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 1a7nL1 LYS 42 HG2 0.01 0.12 -0.52 -0.04 1.46 1.04 1a7nL1 LYS 42 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.25 1a7nL1 LYS 42 HD2 0.01 -0.05 0.07 -0.04 1.69 1.67 1a7nL1 LYS 42 HD3 0.01 0.11 -0.03 -0.04 1.68 1.73 1a7nL1 LYS 42 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1a7nL1 LYS 42 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1a7nL1 SER 43 H -0.01 0.09 0.13 -0.55 8.46 8.13 1a7nL1 SER 43 HA -0.05 0.09 0.61 -0.75 4.49 4.39 1a7nL1 SER 43 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1a7nL1 SER 43 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 1a7nL1 PRO 44 HA 0.05 0.20 0.48 -0.51 4.44 4.66 1a7nL1 PRO 44 HB2 -0.13 -0.03 -0.11 -0.04 2.28 1.97 1a7nL1 PRO 44 HB3 -0.00 0.00 -0.09 -0.04 2.02 1.88 1a7nL1 PRO 44 HG2 -0.31 0.01 0.00 -0.04 2.03 1.69 1a7nL1 PRO 44 HG3 -0.19 0.06 0.00 -0.04 2.03 1.86 1a7nL1 PRO 44 HD2 -0.10 0.07 0.16 -0.04 3.68 3.77 1a7nL1 PRO 44 HD3 -0.11 0.12 0.23 -0.04 3.65 3.85 1a7nL1 GLN 45 H 0.15 0.65 0.37 -0.55 8.47 9.09 1a7nL1 GLN 45 HA 0.13 0.09 0.90 -0.75 4.36 4.73 1a7nL1 GLN 45 HB2 0.05 0.03 0.01 -0.04 2.15 2.20 1a7nL1 GLN 45 HB3 0.05 0.04 -0.04 -0.04 2.02 2.04 1a7nL1 GLN 45 HG2 0.05 0.39 0.26 -0.04 2.40 3.06 1a7nL1 GLN 45 HG3 0.02 -0.08 -0.01 -0.04 2.39 2.28 1a7nL1 GLN 45 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 1a7nL1 GLN 45 HE22 0.01 0.01 -0.09 -0.04 7.69 7.59 1a7nL1 LEU 46 H 0.17 0.13 0.12 -0.55 8.37 8.24 1a7nL1 LEU 46 HA -0.10 0.09 0.53 -0.75 4.35 4.12 1a7nL1 LEU 46 HB2 0.19 -0.00 0.06 -0.04 1.64 1.84 1a7nL1 LEU 46 HB3 0.07 0.00 0.11 -0.04 1.64 1.78 1a7nL1 LEU 46 HG 0.05 0.01 -0.39 -0.04 1.64 1.27 1a7nL1 LEU 46 HD13 -0.18 0.02 -0.07 -0.04 0.93 0.66 1a7nL1 LEU 46 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1a7nL1 LEU 47 H -0.08 0.64 0.47 -0.55 8.37 8.85 1a7nL1 LEU 47 HA -0.07 0.25 1.08 -0.75 4.35 4.85 1a7nL1 LEU 47 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.59 1a7nL1 LEU 47 HB3 -0.23 -0.01 -0.10 -0.04 1.64 1.26 1a7nL1 LEU 47 HG -0.03 0.03 -0.14 -0.04 1.64 1.46 1a7nL1 LEU 47 HD13 0.09 -0.01 -0.24 -0.04 0.93 0.73 1a7nL1 LEU 47 HD23 -0.49 0.02 -0.08 -0.04 0.89 0.30 1a7nL1 VAL 48 H 0.08 0.32 0.33 -0.55 8.24 8.42 1a7nL1 VAL 48 HA 0.04 0.39 0.81 -0.75 4.13 4.63 1a7nL1 VAL 48 HB 0.35 -0.15 -0.03 -0.04 2.12 2.25 1a7nL1 VAL 48 HG13 0.14 0.00 -0.47 -0.04 0.97 0.61 1a7nL1 VAL 48 HG23 0.02 0.00 -0.38 -0.04 0.95 0.55 1a7nL1 TYR 49 H -0.20 0.82 0.24 -0.55 8.29 8.61 1a7nL1 TYR 49 HA 0.04 0.09 0.74 -0.75 4.56 4.67 1a7nL1 TYR 49 HB2 -0.03 -0.06 0.05 -0.04 3.06 2.98 1a7nL1 TYR 49 HB3 -0.03 0.03 -0.10 -0.04 2.98 2.83 1a7nL1 TYR 49 HD2 0.01 -0.05 -0.23 -0.04 7.15 6.84 1a7nL1 TYR 49 HE2 0.00 -0.00 -0.17 -0.04 6.85 6.63 1a7nL1 TYR 50 H 0.24 0.13 0.09 -0.55 8.29 8.20 1a7nL1 TYR 50 HA 0.01 0.10 0.49 -0.75 4.56 4.40 1a7nL1 TYR 50 HB2 0.08 -0.03 0.04 -0.04 3.06 3.11 1a7nL1 TYR 50 HB3 -0.07 0.02 0.17 -0.04 2.98 3.06 1a7nL1 TYR 50 HD2 -0.09 -0.06 0.10 -0.04 7.15 7.06 1a7nL1 TYR 50 HE2 -0.61 0.01 -0.03 -0.04 6.85 6.18 1a7nL1 THR 51 H -0.01 0.51 -0.08 -0.55 8.28 8.15 1a7nL1 THR 51 HA 0.10 0.01 0.21 -0.75 4.39 3.96 1a7nL1 THR 51 HB -0.15 0.19 0.08 -0.04 4.32 4.39 1a7nL1 THR 51 HG23 0.15 0.06 -0.36 -0.04 1.22 1.03 1a7nL1 THR 52 H -0.04 0.48 -0.05 -0.55 8.28 8.12 1a7nL1 THR 52 HA 0.02 0.14 0.98 -0.75 4.39 4.77 1a7nL1 THR 52 HB -0.01 -0.00 0.19 -0.04 4.32 4.46 1a7nL1 THR 52 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.17 1a7nL1 THR 53 H -0.15 0.46 0.10 -0.55 8.28 8.15 1a7nL1 THR 53 HA -0.13 0.12 0.81 -0.75 4.39 4.43 1a7nL1 THR 53 HB -1.08 -0.05 0.07 -0.04 4.32 3.22 1a7nL1 THR 53 HG23 -0.29 0.03 -0.15 -0.04 1.22 0.77 1a7nL1 LEU 54 H -0.07 0.13 0.24 -0.55 8.37 8.12 1a7nL1 LEU 54 HA -0.01 0.20 0.64 -0.75 4.35 4.42 1a7nL1 LEU 54 HB2 0.00 -0.10 0.16 -0.04 1.64 1.66 1a7nL1 LEU 54 HB3 0.02 0.14 0.07 -0.04 1.64 1.82 1a7nL1 LEU 54 HG 0.00 -0.03 0.12 -0.04 1.64 1.70 1a7nL1 LEU 54 HD13 0.05 0.06 -0.01 -0.04 0.93 0.99 1a7nL1 LEU 54 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 1a7nL1 ALA 55 H 0.06 0.74 0.24 -0.55 8.40 8.90 1a7nL1 ALA 55 HA 0.27 -0.00 0.47 -0.75 4.34 4.32 1a7nL1 ALA 55 HB3 0.10 -0.00 -0.07 -0.04 1.41 1.41 1a7nL1 ASP 56 H 0.08 0.06 0.12 -0.55 8.40 8.11 1a7nL1 ASP 56 HA 0.04 0.04 0.40 -0.75 4.63 4.35 1a7nL1 GLY 57 H 0.03 0.10 0.16 -0.55 8.43 8.17 1a7nL1 GLY 57 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1a7nL1 GLY 57 HA3 0.02 0.09 0.50 -0.51 4.01 4.11 1a7nL1 VAL 58 H 0.02 0.44 -0.33 -0.55 8.24 7.82 1a7nL1 VAL 58 HA -0.01 0.09 0.65 -0.75 4.13 4.11 1a7nL1 VAL 58 HB -0.01 0.07 0.12 -0.04 2.12 2.26 1a7nL1 VAL 58 HG13 -0.18 0.03 -0.07 -0.04 0.97 0.71 1a7nL1 VAL 58 HG23 -0.06 -0.00 0.02 -0.04 0.95 0.86 1a7nL1 PRO 59 HA 0.08 0.02 0.41 -0.51 4.44 4.44 1a7nL1 PRO 59 HB2 0.14 -0.10 0.03 -0.04 2.28 2.31 1a7nL1 PRO 59 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 1a7nL1 PRO 59 HG2 0.57 0.01 0.06 -0.04 2.03 2.64 1a7nL1 PRO 59 HG3 0.20 0.04 0.08 -0.04 2.03 2.31 1a7nL1 PRO 59 HD2 0.04 0.09 0.23 -0.04 3.68 4.01 1a7nL1 PRO 59 HD3 0.08 0.29 0.28 -0.04 3.65 4.26 1a7nL1 SER 60 H 0.06 0.11 0.20 -0.55 8.46 8.28 1a7nL1 SER 60 HA 0.07 0.24 0.49 -0.75 4.49 4.53 1a7nL1 SER 60 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 1a7nL1 SER 60 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 1a7nL1 ARG 61 H 0.04 -0.01 -0.50 -0.55 8.46 7.44 1a7nL1 ARG 61 HA -0.08 0.05 0.38 -0.75 4.34 3.94 1a7nL1 ARG 61 HB2 -0.19 0.18 0.18 -0.04 1.90 2.02 1a7nL1 ARG 61 HB3 -0.09 -0.08 0.07 -0.04 1.80 1.66 1a7nL1 ARG 61 HG2 -0.12 -0.07 -0.08 -0.04 1.67 1.36 1a7nL1 ARG 61 HG3 -0.67 -0.02 -0.27 -0.04 1.67 0.66 1a7nL1 ARG 61 HD2 -0.25 0.34 -0.05 -0.04 3.22 3.22 1a7nL1 ARG 61 HD3 -0.11 -0.05 0.02 -0.04 3.22 3.04 1a7nL1 PHE 62 H 0.18 0.26 -0.46 -0.55 8.34 7.77 1a7nL1 PHE 62 HA -0.12 0.23 0.86 -0.75 4.62 4.84 1a7nL1 PHE 62 HB2 -0.03 0.18 0.07 -0.04 3.15 3.33 1a7nL1 PHE 62 HB3 -0.07 -0.05 -0.15 -0.04 3.06 2.74 1a7nL1 PHE 62 HD2 -0.08 0.08 -0.08 -0.04 7.28 7.16 1a7nL1 PHE 62 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 1a7nL1 PHE 62 HZ 0.08 0.02 -0.09 -0.04 7.32 7.30 1a7nL1 SER 63 H -0.06 0.56 0.32 -0.55 8.46 8.74 1a7nL1 SER 63 HA 0.01 0.19 0.73 -0.75 4.49 4.67 1a7nL1 SER 63 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1a7nL1 SER 63 HB3 -0.02 0.12 -0.01 -0.04 3.93 3.97 1a7nL1 GLY 64 H 0.00 0.20 0.22 -0.55 8.43 8.31 1a7nL1 GLY 64 HA2 -0.06 0.27 1.21 -0.51 4.01 4.92 1a7nL1 GLY 64 HA3 0.08 0.15 0.44 -0.51 4.01 4.16 1a7nL1 SER 65 H 0.13 0.58 0.46 -0.55 8.46 9.07 1a7nL1 SER 65 HA 0.03 0.13 0.61 -0.75 4.49 4.51 1a7nL1 SER 65 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.95 1a7nL1 SER 65 HB3 -0.01 0.10 -0.22 -0.04 3.93 3.77 1a7nL1 GLY 66 H -0.04 0.18 0.18 -0.55 8.43 8.21 1a7nL1 GLY 66 HA2 -0.23 0.06 0.40 -0.51 4.01 3.73 1a7nL1 GLY 66 HA3 -0.31 0.15 1.08 -0.51 4.01 4.42 1a7nL1 SER 67 H -0.67 0.71 0.37 -0.55 8.46 8.33 1a7nL1 SER 67 HA -0.17 0.06 0.34 -0.75 4.49 3.97 1a7nL1 SER 67 HB2 -0.12 -0.11 0.12 -0.04 3.95 3.80 1a7nL1 SER 67 HB3 -0.11 0.16 0.18 -0.04 3.93 4.12 1a7nL1 GLY 68 H -0.13 0.11 0.13 -0.55 8.43 8.01 1a7nL1 GLY 68 HA2 -0.20 0.01 0.40 -0.51 4.01 3.70 1a7nL1 GLY 68 HA3 -0.16 0.12 0.48 -0.51 4.01 3.94 1a7nL1 THR 69 H -0.12 0.20 0.27 -0.55 8.28 8.08 1a7nL1 THR 69 HA 0.10 0.15 0.86 -0.75 4.39 4.75 1a7nL1 THR 69 HB -0.01 0.28 0.22 -0.04 4.32 4.78 1a7nL1 THR 69 HG23 -0.07 0.01 -0.37 -0.04 1.22 0.75 1a7nL1 GLN 70 H -0.37 0.46 0.06 -0.55 8.47 8.08 1a7nL1 GLN 70 HA -0.01 0.17 0.91 -0.75 4.36 4.67 1a7nL1 GLN 70 HB2 -0.09 -0.06 -0.10 -0.04 2.15 1.86 1a7nL1 GLN 70 HB3 -0.19 0.00 0.22 -0.04 2.02 2.02 1a7nL1 GLN 70 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.25 1a7nL1 GLN 70 HG3 -0.06 0.03 -0.09 -0.04 2.39 2.23 1a7nL1 GLN 70 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.92 1a7nL1 GLN 70 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 1a7nL1 TYR 71 H 0.18 0.59 0.35 -0.55 8.29 8.87 1a7nL1 TYR 71 HA 0.09 0.17 1.11 -0.75 4.56 5.17 1a7nL1 TYR 71 HB2 0.10 -0.01 0.00 -0.04 3.06 3.12 1a7nL1 TYR 71 HB3 0.25 0.09 -0.00 -0.04 2.98 3.27 1a7nL1 TYR 71 HD2 0.01 0.16 -0.29 -0.04 7.15 6.99 1a7nL1 TYR 71 HE2 -0.09 0.07 -0.36 -0.04 6.85 6.42 1a7nL1 SER 72 H 0.28 0.87 0.40 -0.55 8.46 9.46 1a7nL1 SER 72 HA 0.23 0.29 1.03 -0.75 4.49 5.28 1a7nL1 SER 72 HB2 0.07 -0.03 -0.50 -0.04 3.95 3.44 1a7nL1 SER 72 HB3 0.04 -0.05 -0.06 -0.04 3.93 3.82 1a7nL1 LEU 73 H -0.27 0.77 0.37 -0.55 8.37 8.69 1a7nL1 LEU 73 HA -0.48 0.24 1.01 -0.75 4.35 4.37 1a7nL1 LEU 73 HB2 -2.71 -0.03 -0.08 -0.04 1.64 -1.22 1a7nL1 LEU 73 HB3 -1.30 -0.04 0.05 -0.04 1.64 0.31 1a7nL1 LEU 73 HG -0.42 0.04 -0.34 -0.04 1.64 0.87 1a7nL1 LEU 73 HD13 -0.41 0.03 -0.18 -0.04 0.93 0.32 1a7nL1 LEU 73 HD23 -0.47 -0.02 -0.17 -0.04 0.89 0.19 1a7nL1 LYS 74 H -0.22 0.75 0.31 -0.55 8.42 8.71 1a7nL1 LYS 74 HA -0.21 0.27 1.16 -0.75 4.32 4.79 1a7nL1 LYS 74 HB2 -0.12 -0.07 -0.03 -0.04 1.87 1.61 1a7nL1 LYS 74 HB3 -0.12 0.05 0.13 -0.04 1.79 1.81 1a7nL1 LYS 74 HG2 -0.14 -0.01 -0.39 -0.04 1.46 0.87 1a7nL1 LYS 74 HG3 -0.13 0.08 -0.08 -0.04 1.46 1.28 1a7nL1 LYS 74 HD2 -0.08 0.01 -0.11 -0.04 1.69 1.46 1a7nL1 LYS 74 HD3 -0.08 -0.04 -0.14 -0.04 1.68 1.38 1a7nL1 LYS 74 HE2 -0.08 -0.00 -0.12 -0.04 2.99 2.75 1a7nL1 LYS 74 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.77 1a7nL1 ILE 75 H -0.25 0.78 0.30 -0.55 8.25 8.54 1a7nL1 ILE 75 HA -0.46 0.33 1.02 -0.75 4.18 4.31 1a7nL1 ILE 75 HB -0.38 -0.09 0.04 -0.04 1.89 1.42 1a7nL1 ILE 75 HG12 -0.40 0.04 -0.25 -0.04 1.49 0.84 1a7nL1 ILE 75 HG13 -0.38 -0.04 -0.35 -0.04 1.21 0.40 1a7nL1 ILE 75 HG23 -0.83 0.02 -0.23 -0.04 0.93 -0.15 1a7nL1 ILE 75 HD13 -0.54 -0.00 -0.16 -0.04 0.88 0.13 1a7nL1 ASN 76 H -0.28 0.81 0.22 -0.55 8.53 8.74 1a7nL1 ASN 76 HA -0.14 -0.08 0.63 -0.75 4.76 4.42 1a7nL1 ASN 76 HB2 -0.13 0.06 0.07 -0.04 2.88 2.84 1a7nL1 ASN 76 HB3 -0.13 -0.01 0.17 -0.04 2.79 2.77 1a7nL1 ASN 76 HD21 -0.06 -0.03 -0.03 -0.04 7.03 6.87 1a7nL1 ASN 76 HD22 -0.07 0.04 -0.02 -0.04 7.74 7.65 1a7nL1 SER 77 H -0.11 0.05 -0.07 -0.55 8.46 7.78 1a7nL1 SER 77 HA -0.08 0.09 -0.21 -0.75 4.49 3.53 1a7nL1 SER 77 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.83 1a7nL1 SER 77 HB3 -0.06 0.07 0.04 -0.04 3.93 3.94 1a7nL1 LEU 78 H -0.12 0.73 -0.01 -0.55 8.37 8.42 1a7nL1 LEU 78 HA -0.23 0.04 0.23 -0.75 4.35 3.64 1a7nL1 LEU 78 HB2 -0.09 -0.03 0.03 -0.04 1.64 1.50 1a7nL1 LEU 78 HB3 -0.35 0.01 -0.26 -0.04 1.64 1.00 1a7nL1 LEU 78 HG -0.23 0.16 -0.12 -0.04 1.64 1.42 1a7nL1 LEU 78 HD13 -0.19 -0.02 -0.26 -0.04 0.93 0.42 1a7nL1 LEU 78 HD23 -0.45 -0.00 -0.19 -0.04 0.89 0.21 1a7nL1 GLN 79 H -0.13 0.17 0.18 -0.55 8.47 8.13 1a7nL1 GLN 79 HA 0.03 0.18 0.78 -0.75 4.36 4.59 1a7nL1 GLN 79 HB2 0.00 -0.00 0.11 -0.04 2.15 2.22 1a7nL1 GLN 79 HB3 0.03 -0.04 0.15 -0.04 2.02 2.12 1a7nL1 GLN 79 HG2 -0.04 0.20 -0.03 -0.04 2.40 2.49 1a7nL1 GLN 79 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1a7nL1 GLN 79 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1a7nL1 GLN 79 HE22 -0.03 0.19 -0.33 -0.04 7.69 7.48 1a7nL1 PRO 80 HA 0.43 0.07 0.41 -0.51 4.44 4.84 1a7nL1 PRO 80 HB2 0.10 0.07 0.02 -0.04 2.28 2.43 1a7nL1 PRO 80 HB3 0.12 0.04 0.12 -0.04 2.02 2.26 1a7nL1 PRO 80 HG2 0.07 0.08 0.11 -0.04 2.03 2.24 1a7nL1 PRO 80 HG3 0.09 0.04 0.12 -0.04 2.03 2.24 1a7nL1 PRO 80 HD2 0.06 0.12 0.23 -0.04 3.68 4.06 1a7nL1 PRO 80 HD3 0.08 0.18 0.26 -0.04 3.65 4.13 1a7nL1 ASP 81 H 0.09 0.06 -0.33 -0.55 8.40 7.68 1a7nL1 ASP 81 HA 0.11 0.11 0.40 -0.75 4.63 4.49 1a7nL1 ASP 81 HB2 0.09 0.08 -0.02 -0.04 2.71 2.82 1a7nL1 ASP 81 HB3 0.07 0.02 0.07 -0.04 2.70 2.82 1a7nL1 ASP 82 H 0.02 0.41 -0.43 -0.55 8.40 7.86 1a7nL1 ASP 82 HA 0.18 0.13 0.50 -0.75 4.63 4.69 1a7nL1 ASP 82 HB2 -0.31 0.10 -0.01 -0.04 2.71 2.45 1a7nL1 ASP 82 HB3 -0.06 -0.01 -0.03 -0.04 2.70 2.57 1a7nL1 PHE 83 H 0.21 0.24 -0.22 -0.55 8.34 8.01 1a7nL1 PHE 83 HA 0.13 0.06 0.47 -0.75 4.62 4.52 1a7nL1 PHE 83 HB2 0.05 0.02 0.13 -0.04 3.15 3.31 1a7nL1 PHE 83 HB3 0.06 0.09 0.19 -0.04 3.06 3.35 1a7nL1 PHE 83 HD2 0.04 0.12 -0.31 -0.04 7.28 7.09 1a7nL1 PHE 83 HE2 0.01 -0.02 -0.37 -0.04 7.38 6.96 1a7nL1 PHE 83 HZ -0.00 -0.08 -0.53 -0.04 7.32 6.66 1a7nL1 GLY 84 H 0.26 0.54 0.43 -0.55 8.43 9.12 1a7nL1 GLY 84 HA2 0.09 -0.10 0.37 -0.51 4.01 3.86 1a7nL1 GLY 84 HA3 0.03 0.20 0.73 -0.51 4.01 4.46 1a7nL1 SER 85 H -0.04 0.65 0.37 -0.55 8.46 8.90 1a7nL1 SER 85 HA 0.01 0.30 1.10 -0.75 4.49 5.15 1a7nL1 SER 85 HB2 0.07 0.02 0.10 -0.04 3.95 4.10 1a7nL1 SER 85 HB3 -0.28 -0.01 -0.06 -0.04 3.93 3.54 1a7nL1 TYR 86 H 0.00 0.51 0.38 -0.55 8.29 8.62 1a7nL1 TYR 86 HA 0.15 0.36 1.08 -0.75 4.56 5.39 1a7nL1 TYR 86 HB2 0.08 -0.02 0.08 -0.04 3.06 3.17 1a7nL1 TYR 86 HB3 0.27 -0.03 -0.06 -0.04 2.98 3.12 1a7nL1 TYR 86 HD2 0.08 0.03 -0.16 -0.04 7.15 7.05 1a7nL1 TYR 86 HE2 0.07 0.04 -0.15 -0.04 6.85 6.77 1a7nL1 TYR 87 H 0.47 0.68 0.33 -0.55 8.29 9.21 1a7nL1 TYR 87 HA 0.26 0.06 0.88 -0.75 4.56 5.00 1a7nL1 TYR 87 HB2 0.28 -0.03 -0.03 -0.04 3.06 3.24 1a7nL1 TYR 87 HB3 0.28 0.09 -0.06 -0.04 2.98 3.24 1a7nL1 TYR 87 HD2 0.08 0.09 -0.21 -0.04 7.15 7.07 1a7nL1 TYR 87 HE2 -0.00 0.10 -0.22 -0.04 6.85 6.69 1a7nL1 CYS 88 H 0.14 0.06 0.20 -0.55 8.50 8.34 1a7nL1 CYS 88 HA -0.46 0.40 0.97 -0.75 4.58 4.74 1a7nL1 CYS 88 HB2 -0.86 0.04 -0.00 -0.04 2.97 2.11 1a7nL1 CYS 88 HB3 -2.03 0.02 -0.08 -0.04 2.97 0.84 1a7nL1 GLN 89 H -0.19 0.54 0.32 -0.55 8.47 8.60 1a7nL1 GLN 89 HA -0.30 0.24 0.89 -0.75 4.36 4.43 1a7nL1 GLN 89 HB2 -0.27 -0.01 -0.25 -0.04 2.15 1.58 1a7nL1 GLN 89 HB3 0.05 -0.09 -0.02 -0.04 2.02 1.91 1a7nL1 GLN 89 HG2 -0.90 0.20 0.00 -0.04 2.40 1.67 1a7nL1 GLN 89 HG3 -1.93 -0.04 -0.14 -0.04 2.39 0.24 1a7nL1 GLN 89 HE21 -0.76 -0.05 -0.09 -0.04 6.97 6.03 1a7nL1 GLN 89 HE22 -1.02 0.05 -0.06 -0.04 7.69 6.62 1a7nL1 HIS 90 H -0.38 0.39 0.29 -0.55 8.41 8.16 1a7nL1 HIS 90 HA -0.01 0.34 1.10 -0.75 4.63 5.31 1a7nL1 HIS 90 HB2 0.05 0.03 0.17 -0.04 3.26 3.47 1a7nL1 HIS 90 HB3 -0.10 -0.06 -0.00 -0.04 3.20 3.00 1a7nL1 HIS 90 HD2 -0.07 -0.01 -0.08 -0.04 6.97 6.76 1a7nL1 HIS 90 HE1 0.02 0.35 -0.10 -0.04 7.75 7.98 1a7nL1 PHE 91 H 0.46 0.45 0.23 -0.55 8.34 8.93 1a7nL1 PHE 91 HA -0.06 0.20 0.72 -0.75 4.62 4.72 1a7nL1 PHE 91 HB2 0.22 -0.06 0.04 -0.04 3.15 3.31 1a7nL1 PHE 91 HB3 0.02 0.01 0.18 -0.04 3.06 3.22 1a7nL1 PHE 91 HD2 0.02 0.00 -0.18 -0.04 7.28 7.09 1a7nL1 PHE 91 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.25 1a7nL1 PHE 91 HZ 0.11 -0.01 -0.10 -0.04 7.32 7.27 1a7nL1 TRP 92 H 0.92 0.08 -0.08 -0.55 7.97 8.35 1a7nL1 TRP 92 HA -0.07 0.08 0.74 -0.75 4.62 4.61 1a7nL1 TRP 92 HB2 0.18 0.06 0.14 -0.04 3.23 3.57 1a7nL1 TRP 92 HB3 -0.04 -0.02 0.13 -0.04 3.23 3.26 1a7nL1 TRP 92 HD1 -0.01 -0.02 -0.11 -0.04 7.22 7.04 1a7nL1 TRP 92 HE1 0.08 -0.03 -0.06 -0.04 10.20 10.16 1a7nL1 TRP 92 HE3 0.02 0.04 0.01 -0.04 7.59 7.62 1a7nL1 TRP 92 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 1a7nL1 TRP 92 HZ3 0.11 0.01 -0.00 -0.04 7.13 7.20 1a7nL1 TRP 92 HH2 -0.19 -0.02 -0.02 -0.04 7.19 6.92 1a7nL1 SER 93 H -0.60 0.13 0.16 -0.55 8.46 7.60 1a7nL1 SER 93 HA -0.40 -0.01 0.27 -0.75 4.49 3.60 1a7nL1 SER 93 HB2 -0.99 -0.05 -0.03 -0.04 3.95 2.84 1a7nL1 SER 93 HB3 -0.52 0.20 -0.22 -0.04 3.93 3.36 1a7nL1 THR 94 H -0.13 0.29 0.23 -0.55 8.28 8.11 1a7nL1 THR 94 HA -0.08 0.16 0.49 -0.75 4.39 4.20 1a7nL1 THR 94 HB -0.07 -0.04 0.08 -0.04 4.32 4.25 1a7nL1 THR 94 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 1a7nL1 PRO 95 HA -0.07 -0.00 0.38 -0.51 4.44 4.24 1a7nL1 PRO 95 HB2 -0.05 0.19 0.02 -0.04 2.28 2.40 1a7nL1 PRO 95 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1a7nL1 PRO 95 HG2 0.02 0.03 -0.04 -0.04 2.03 2.00 1a7nL1 PRO 95 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1a7nL1 PRO 95 HD2 0.02 0.14 0.38 -0.04 3.68 4.17 1a7nL1 PRO 95 HD3 -0.01 0.05 0.24 -0.04 3.65 3.89 1a7nL1 ARG 96 H -0.18 0.05 0.16 -0.55 8.46 7.94 1a7nL1 ARG 96 HA -0.67 0.15 0.53 -0.75 4.34 3.59 1a7nL1 ARG 96 HB2 -0.38 -0.10 0.10 -0.04 1.90 1.48 1a7nL1 ARG 96 HB3 -0.72 0.05 0.08 -0.04 1.80 1.18 1a7nL1 ARG 96 HG2 -0.71 -0.06 0.05 -0.04 1.67 0.91 1a7nL1 ARG 96 HG3 -0.59 0.14 0.17 -0.04 1.67 1.35 1a7nL1 ARG 96 HD2 -0.20 -0.11 -0.04 -0.04 3.22 2.83 1a7nL1 ARG 96 HD3 -0.20 -0.08 0.04 -0.04 3.22 2.95 1a7nL1 THR 97 H -0.75 0.25 0.28 -0.55 8.28 7.51 1a7nL1 THR 97 HA -0.11 0.15 0.75 -0.75 4.39 4.42 1a7nL1 THR 97 HB 0.02 0.00 0.17 -0.04 4.32 4.47 1a7nL1 THR 97 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 1a7nL1 PHE 98 H 0.14 0.21 0.22 -0.55 8.34 8.35 1a7nL1 PHE 98 HA -0.05 0.22 1.04 -0.75 4.62 5.08 1a7nL1 PHE 98 HB2 -0.07 -0.02 0.09 -0.04 3.15 3.11 1a7nL1 PHE 98 HB3 -0.00 0.11 0.11 -0.04 3.06 3.23 1a7nL1 PHE 98 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.04 1a7nL1 PHE 98 HE2 -0.37 -0.01 -0.13 -0.04 7.38 6.82 1a7nL1 PHE 98 HZ -0.29 -0.01 -0.10 -0.04 7.32 6.87 1a7nL1 GLY 99 H 0.18 0.50 0.29 -0.55 8.43 8.86 1a7nL1 GLY 99 HA2 0.10 0.31 0.59 -0.51 4.01 4.50 1a7nL1 GLY 99 HA3 0.11 -0.09 0.25 -0.51 4.01 3.77 1a7nL1 GLY 100 H 0.12 0.11 0.21 -0.55 8.43 8.31 1a7nL1 GLY 100 HA2 0.15 0.08 0.44 -0.51 4.01 4.18 1a7nL1 GLY 100 HA3 0.11 0.01 0.43 -0.51 4.01 4.05 1a7nL1 GLY 101 H 0.14 -0.13 -0.35 -0.55 8.43 7.55 1a7nL1 GLY 101 HA2 -0.37 0.19 0.44 -0.51 4.01 3.76 1a7nL1 GLY 101 HA3 -0.33 0.11 0.59 -0.51 4.01 3.87 1a7nL1 THR 102 H -0.14 0.47 0.31 -0.55 8.28 8.37 1a7nL1 THR 102 HA 0.04 0.32 0.97 -0.75 4.39 4.97 1a7nL1 THR 102 HB 0.14 -0.11 0.03 -0.04 4.32 4.34 1a7nL1 THR 102 HG23 0.05 -0.01 -0.39 -0.04 1.22 0.83 1a7nL1 LYS 103 H 0.04 0.83 0.28 -0.55 8.42 9.02 1a7nL1 LYS 103 HA 0.07 0.13 0.83 -0.75 4.32 4.60 1a7nL1 LYS 103 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 1a7nL1 LYS 103 HB3 0.05 -0.03 0.24 -0.04 1.79 2.01 1a7nL1 LYS 103 HG2 0.08 -0.07 -0.36 -0.04 1.46 1.07 1a7nL1 LYS 103 HG3 0.08 0.06 -0.13 -0.04 1.46 1.43 1a7nL1 LYS 103 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1a7nL1 LYS 103 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.61 1a7nL1 LYS 103 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1a7nL1 LYS 103 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.88 1a7nL1 LEU 104 H 0.18 0.86 0.41 -0.55 8.37 9.28 1a7nL1 LEU 104 HA 0.15 0.17 0.89 -0.75 4.35 4.80 1a7nL1 LEU 104 HB2 0.27 0.13 0.11 -0.04 1.64 2.11 1a7nL1 LEU 104 HB3 0.23 -0.14 0.16 -0.04 1.64 1.85 1a7nL1 LEU 104 HG -0.06 -0.01 -0.16 -0.04 1.64 1.37 1a7nL1 LEU 104 HD13 -0.27 -0.00 -0.22 -0.04 0.93 0.40 1a7nL1 LEU 104 HD23 0.10 -0.00 -0.19 -0.04 0.89 0.76 1a7nL1 GLU 105 H 0.18 0.70 0.34 -0.55 8.60 9.27 1a7nL1 GLU 105 HA 0.14 0.11 1.00 -0.75 4.29 4.80 1a7nL1 GLU 105 HB2 -0.02 0.09 0.00 -0.04 2.09 2.12 1a7nL1 GLU 105 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 1a7nL1 GLU 105 HG2 0.08 0.15 0.05 -0.04 2.34 2.58 1a7nL1 GLU 105 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.21 1a7nL1 ILE 106 H -0.37 0.13 0.19 -0.55 8.25 7.65 1a7nL1 ILE 106 HA -0.61 0.23 0.62 -0.75 4.18 3.66 1a7nL1 ILE 106 HB -1.22 0.02 0.16 -0.04 1.89 0.82 1a7nL1 ILE 106 HG12 -0.29 -0.03 0.02 -0.04 1.49 1.15 1a7nL1 ILE 106 HG13 -0.60 0.01 0.13 -0.04 1.21 0.70 1a7nL1 ILE 106 HG23 -0.24 0.01 0.08 -0.04 0.93 0.74 1a7nL1 ILE 106 HD13 -0.36 0.01 0.04 -0.04 0.88 0.52 1a7nL1 LYS 107 H -0.09 0.53 0.15 -0.55 8.42 8.46 1a7nL1 LYS 107 HA -0.03 0.13 0.34 -0.75 4.32 4.01 1a7nL1 LYS 107 HB2 0.01 -0.05 -0.23 -0.04 1.87 1.56 1a7nL1 LYS 107 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 1a7nL1 LYS 107 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1a7nL1 LYS 107 HG3 0.00 0.01 -0.07 -0.04 1.46 1.36 1a7nL1 LYS 107 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 1a7nL1 LYS 107 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1a7nL1 LYS 107 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 1a7nL1 LYS 107 HE3 0.03 -0.08 -0.29 -0.04 2.99 2.60