============================================================================= 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 14.253 22.315 24.973 -99.200 -91.000 TYR 32 0.840 10.145 27.954 27.044 -99.200 -91.000 TRP 35 1.040 7.012 23.722 40.063 -99.200 -91.000 TRP6 35 1.020 6.516 21.455 40.578 -99.200 -91.000 TYR 36 0.840 -0.090 26.971 37.223 -99.200 -91.000 TYR 49 0.840 6.956 33.910 36.106 -99.200 -91.000 TYR 50 0.840 12.773 29.885 31.326 -99.200 -91.000 PHE 62 1.000 5.385 27.847 48.508 -99.200 -91.000 TYR 71 0.840 12.077 21.045 34.325 -99.200 -91.000 PHE 83 1.000 0.479 20.890 55.385 -99.200 -91.000 TYR 86 0.840 1.894 22.711 46.602 -99.200 -91.000 TYR 87 0.840 -2.910 19.881 40.147 -99.200 -91.000 HIS 90 0.900 4.676 20.959 28.092 -99.200 -91.000 PHE 91 1.000 3.044 27.805 30.396 -99.200 -91.000 TRP 92 1.040 9.245 22.000 23.633 -99.200 -91.000 TRP6 92 1.020 10.783 23.668 23.018 -99.200 -91.000 PHE 98 1.000 -2.525 22.536 33.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7pL1 ASP 1 HA 0.06 -0.07 0.13 -0.75 4.63 4.00 1a7pL1 ASP 1 HB2 0.07 0.09 -0.04 -0.04 2.71 2.79 1a7pL1 ASP 1 HB3 0.08 -0.09 0.07 -0.04 2.70 2.72 1a7pL1 ILE 2 H 0.12 0.03 0.06 -0.55 8.25 7.91 1a7pL1 ILE 2 HA 0.01 0.12 0.57 -0.75 4.18 4.13 1a7pL1 ILE 2 HB -0.30 -0.02 -0.01 -0.04 1.89 1.51 1a7pL1 ILE 2 HG12 0.02 0.05 -0.10 -0.04 1.49 1.41 1a7pL1 ILE 2 HG13 0.07 0.01 -0.05 -0.04 1.21 1.21 1a7pL1 ILE 2 HG23 -0.19 -0.04 -0.22 -0.04 0.93 0.43 1a7pL1 ILE 2 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1a7pL1 VAL 3 H 0.00 0.07 0.21 -0.55 8.24 7.98 1a7pL1 VAL 3 HA 0.06 0.35 1.21 -0.75 4.13 4.99 1a7pL1 VAL 3 HB 0.04 0.05 0.06 -0.04 2.12 2.23 1a7pL1 VAL 3 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 1a7pL1 VAL 3 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1a7pL1 LEU 4 H 0.06 0.30 0.15 -0.55 8.37 8.33 1a7pL1 LEU 4 HA 0.03 0.35 1.03 -0.75 4.35 5.01 1a7pL1 LEU 4 HB2 0.05 -0.01 -0.20 -0.04 1.64 1.45 1a7pL1 LEU 4 HB3 0.00 -0.01 -0.18 -0.04 1.64 1.41 1a7pL1 LEU 4 HG 0.10 -0.01 -0.40 -0.04 1.64 1.29 1a7pL1 LEU 4 HD13 -0.02 -0.01 -0.34 -0.04 0.93 0.52 1a7pL1 LEU 4 HD23 -0.03 0.02 -0.32 -0.04 0.89 0.52 1a7pL1 THR 5 H 0.04 0.76 0.41 -0.55 8.28 8.95 1a7pL1 THR 5 HA 0.06 0.10 0.98 -0.75 4.39 4.78 1a7pL1 THR 5 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 1a7pL1 THR 5 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 1a7pL1 GLN 6 H 0.08 0.15 0.25 -0.55 8.47 8.41 1a7pL1 GLN 6 HA 0.13 0.34 1.22 -0.75 4.36 5.30 1a7pL1 GLN 6 HB2 0.11 -0.02 -0.01 -0.04 2.15 2.19 1a7pL1 GLN 6 HB3 0.16 0.17 -0.18 -0.04 2.02 2.13 1a7pL1 GLN 6 HG2 0.15 0.13 -0.04 -0.04 2.40 2.61 1a7pL1 GLN 6 HG3 0.11 -0.21 -0.14 -0.04 2.39 2.11 1a7pL1 GLN 6 HE21 0.26 0.42 -0.04 -0.04 6.97 7.57 1a7pL1 GLN 6 HE22 0.31 0.12 -0.18 -0.04 7.69 7.89 1a7pL1 SER 7 H 0.13 0.56 0.34 -0.55 8.46 8.94 1a7pL1 SER 7 HA 0.06 0.10 0.82 -0.75 4.49 4.72 1a7pL1 SER 7 HB2 0.06 -0.03 0.02 -0.04 3.95 3.96 1a7pL1 SER 7 HB3 0.04 0.01 -0.01 -0.04 3.93 3.92 1a7pL1 PRO 8 HA 0.04 0.05 0.43 -0.51 4.44 4.45 1a7pL1 PRO 8 HB2 0.03 0.10 0.18 -0.04 2.28 2.55 1a7pL1 PRO 8 HB3 0.02 0.00 0.17 -0.04 2.02 2.18 1a7pL1 PRO 8 HG2 0.03 0.01 -0.29 -0.04 2.03 1.73 1a7pL1 PRO 8 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1a7pL1 PRO 8 HD2 0.02 0.09 0.31 -0.04 3.68 4.06 1a7pL1 PRO 8 HD3 0.01 0.12 0.29 -0.04 3.65 4.04 1a7pL1 ALA 9 H 0.04 0.09 0.23 -0.55 8.40 8.21 1a7pL1 ALA 9 HA 0.05 0.30 0.63 -0.75 4.34 4.57 1a7pL1 ALA 9 HB3 0.04 -0.00 0.16 -0.04 1.41 1.56 1a7pL1 SER 10 H 0.04 0.14 0.12 -0.55 8.46 8.21 1a7pL1 SER 10 HA 0.05 0.26 0.92 -0.75 4.49 4.97 1a7pL1 SER 10 HB2 0.04 0.00 -0.01 -0.04 3.95 3.95 1a7pL1 SER 10 HB3 0.04 0.02 0.09 -0.04 3.93 4.05 1a7pL1 LEU 11 H 0.06 0.67 0.33 -0.55 8.37 8.88 1a7pL1 LEU 11 HA 0.03 0.00 0.65 -0.75 4.35 4.28 1a7pL1 LEU 11 HB2 0.02 0.08 -0.06 -0.04 1.64 1.63 1a7pL1 LEU 11 HB3 0.03 0.02 -0.21 -0.04 1.64 1.44 1a7pL1 LEU 11 HG 0.02 -0.05 -0.23 -0.04 1.64 1.33 1a7pL1 LEU 11 HD13 0.01 0.04 -0.09 -0.04 0.93 0.86 1a7pL1 LEU 11 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1a7pL1 SER 12 H 0.04 0.17 0.20 -0.55 8.46 8.32 1a7pL1 SER 12 HA 0.08 0.41 0.99 -0.75 4.49 5.21 1a7pL1 SER 12 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 1a7pL1 SER 12 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.82 1a7pL1 ALA 13 H 0.15 0.65 0.27 -0.55 8.40 8.92 1a7pL1 ALA 13 HA 0.07 0.10 0.58 -0.75 4.34 4.33 1a7pL1 ALA 13 HB3 0.10 0.03 -0.16 -0.04 1.41 1.34 1a7pL1 SER 14 H 0.07 0.18 0.14 -0.55 8.46 8.31 1a7pL1 SER 14 HA 0.09 0.01 0.84 -0.75 4.49 4.68 1a7pL1 SER 14 HB2 0.04 0.01 -0.00 -0.04 3.95 3.95 1a7pL1 SER 14 HB3 0.04 0.13 0.04 -0.04 3.93 4.09 1a7pL1 VAL 15 H 0.10 0.06 0.16 -0.55 8.24 8.02 1a7pL1 VAL 15 HA 0.15 0.15 0.26 -0.75 4.13 3.94 1a7pL1 VAL 15 HB 0.06 -0.04 0.13 -0.04 2.12 2.23 1a7pL1 VAL 15 HG13 0.05 0.06 -0.04 -0.04 0.97 0.99 1a7pL1 VAL 15 HG23 0.17 -0.02 -0.01 -0.04 0.95 1.05 1a7pL1 GLY 16 H -0.00 0.82 0.14 -0.55 8.43 8.84 1a7pL1 GLY 16 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1a7pL1 GLY 16 HA3 -0.00 0.12 0.63 -0.51 4.01 4.25 1a7pL1 GLU 17 H 0.01 0.58 -0.27 -0.55 8.60 8.36 1a7pL1 GLU 17 HA -0.03 0.11 0.55 -0.75 4.29 4.16 1a7pL1 GLU 17 HB2 -0.01 0.02 0.01 -0.04 2.09 2.06 1a7pL1 GLU 17 HB3 -0.02 0.03 0.13 -0.04 1.99 2.08 1a7pL1 GLU 17 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1a7pL1 GLU 17 HG3 0.02 0.09 0.00 -0.04 2.34 2.42 1a7pL1 THR 18 H -0.06 0.21 0.24 -0.55 8.28 8.12 1a7pL1 THR 18 HA -0.13 0.42 1.06 -0.75 4.39 4.98 1a7pL1 THR 18 HB -0.07 -0.03 0.14 -0.04 4.32 4.33 1a7pL1 THR 18 HG23 -0.10 0.02 -0.16 -0.04 1.22 0.94 1a7pL1 VAL 19 H -0.17 0.51 0.30 -0.55 8.24 8.34 1a7pL1 VAL 19 HA -0.09 0.14 0.85 -0.75 4.13 4.27 1a7pL1 VAL 19 HB -0.10 0.04 0.02 -0.04 2.12 2.04 1a7pL1 VAL 19 HG13 -0.08 0.00 -0.36 -0.04 0.97 0.49 1a7pL1 VAL 19 HG23 -0.22 0.02 -0.20 -0.04 0.95 0.51 1a7pL1 THR 20 H -0.09 0.26 0.22 -0.55 8.28 8.12 1a7pL1 THR 20 HA -0.16 0.33 1.09 -0.75 4.39 4.90 1a7pL1 THR 20 HB -0.05 -0.03 -0.04 -0.04 4.32 4.15 1a7pL1 THR 20 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.95 1a7pL1 ILE 21 H -0.20 0.67 0.41 -0.55 8.25 8.58 1a7pL1 ILE 21 HA -0.01 0.24 0.87 -0.75 4.18 4.52 1a7pL1 ILE 21 HB -0.15 -0.01 -0.25 -0.04 1.89 1.44 1a7pL1 ILE 21 HG12 0.06 0.17 -0.03 -0.04 1.49 1.65 1a7pL1 ILE 21 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 1a7pL1 ILE 21 HG23 -0.45 0.01 -0.08 -0.04 0.93 0.37 1a7pL1 ILE 21 HD13 0.39 -0.01 -0.22 -0.04 0.88 1.01 1a7pL1 THR 22 H 0.12 0.60 0.39 -0.55 8.28 8.84 1a7pL1 THR 22 HA 0.27 0.32 1.19 -0.75 4.39 5.41 1a7pL1 THR 22 HB 0.10 -0.05 0.07 -0.04 4.32 4.40 1a7pL1 THR 22 HG23 0.09 -0.01 -0.13 -0.04 1.22 1.14 1a7pL1 CYS 23 H 0.30 0.66 0.35 -0.55 8.50 9.26 1a7pL1 CYS 23 HA 0.12 0.25 0.89 -0.75 4.58 5.09 1a7pL1 CYS 23 HB2 -0.03 0.01 -0.24 -0.04 2.97 2.67 1a7pL1 CYS 23 HB3 0.02 -0.00 -0.02 -0.04 2.97 2.93 1a7pL1 ARG 24 H 0.08 0.72 0.41 -0.55 8.46 9.12 1a7pL1 ARG 24 HA 0.09 0.39 1.10 -0.75 4.34 5.17 1a7pL1 ALA 25 H 0.07 0.57 0.38 -0.55 8.40 8.87 1a7pL1 ALA 25 HA -0.01 0.21 0.76 -0.75 4.34 4.55 1a7pL1 ALA 25 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 1a7pL1 SER 26 H -0.03 0.29 0.31 -0.55 8.46 8.49 1a7pL1 SER 26 HA -0.01 0.12 0.55 -0.75 4.49 4.40 1a7pL1 SER 26 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 1a7pL1 SER 26 HB3 0.00 0.08 0.17 -0.04 3.93 4.14 1a7pL1 GLY 27 H -0.06 0.20 -0.17 -0.55 8.43 7.85 1a7pL1 GLY 27 HA2 -0.06 0.14 0.53 -0.51 4.01 4.11 1a7pL1 GLY 27 HA3 -0.06 0.06 0.23 -0.51 4.01 3.73 1a7pL1 ASN 28 H -0.17 0.16 0.08 -0.55 8.53 8.05 1a7pL1 ASN 28 HA -0.28 0.11 0.39 -0.75 4.76 4.23 1a7pL1 ASN 28 HB2 -0.27 0.04 0.09 -0.04 2.88 2.70 1a7pL1 ASN 28 HB3 -0.52 0.06 0.11 -0.04 2.79 2.40 1a7pL1 ASN 28 HD21 -0.25 -0.00 0.05 -0.04 7.03 6.79 1a7pL1 ASN 28 HD22 -0.21 0.07 0.03 -0.04 7.74 7.59 1a7pL1 ILE 29 H -0.26 0.40 0.26 -0.55 8.25 8.10 1a7pL1 ILE 29 HA -0.43 0.20 0.70 -0.75 4.18 3.90 1a7pL1 ILE 29 HB 0.09 -0.02 0.08 -0.04 1.89 1.99 1a7pL1 ILE 29 HG12 -0.03 0.10 -0.00 -0.04 1.49 1.52 1a7pL1 ILE 29 HG13 -0.03 -0.12 -0.17 -0.04 1.21 0.85 1a7pL1 ILE 29 HG23 -0.25 0.06 -0.19 -0.04 0.93 0.52 1a7pL1 ILE 29 HD13 -0.39 0.03 -0.27 -0.04 0.88 0.21 1a7pL1 HIS 30 H -0.63 0.03 0.00 -0.55 8.41 7.26 1a7pL1 HIS 30 HA -0.08 -0.04 0.35 -0.75 4.63 4.11 1a7pL1 HIS 30 HB2 0.05 0.17 -0.14 -0.04 3.26 3.31 1a7pL1 HIS 30 HB3 0.00 0.05 0.15 -0.04 3.20 3.36 1a7pL1 HIS 30 HD2 -0.14 0.01 0.02 -0.04 6.97 6.81 1a7pL1 HIS 30 HE1 -0.65 0.05 -0.05 -0.04 7.75 7.06 1a7pL1 ASN 31 H 0.13 0.03 -0.21 -0.55 8.53 7.93 1a7pL1 ASN 31 HA -0.01 0.01 0.09 -0.75 4.76 4.10 1a7pL1 ASN 31 HB2 -0.34 0.22 -0.19 -0.04 2.88 2.52 1a7pL1 ASN 31 HB3 -1.10 0.03 0.06 -0.04 2.79 1.75 1a7pL1 ASN 31 HD21 -0.03 0.29 0.10 -0.04 7.03 7.34 1a7pL1 ASN 31 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.55 1a7pL1 TYR 32 H 0.24 0.47 -0.55 -0.55 8.29 7.90 1a7pL1 TYR 32 HA 0.26 0.07 0.54 -0.75 4.56 4.67 1a7pL1 TYR 32 HB2 0.39 0.04 0.12 -0.04 3.06 3.57 1a7pL1 TYR 32 HB3 0.41 -0.10 0.08 -0.04 2.98 3.33 1a7pL1 TYR 32 HD2 0.43 0.10 0.04 -0.04 7.15 7.67 1a7pL1 TYR 32 HE2 0.35 -0.03 0.03 -0.04 6.85 7.16 1a7pL1 LEU 33 H -0.05 0.38 0.14 -0.55 8.37 8.29 1a7pL1 LEU 33 HA 0.01 0.37 0.94 -0.75 4.35 4.92 1a7pL1 LEU 33 HB2 -0.63 -0.06 -0.43 -0.04 1.64 0.47 1a7pL1 LEU 33 HB3 -0.44 -0.01 -0.17 -0.04 1.64 0.98 1a7pL1 LEU 33 HG -0.46 0.18 -0.16 -0.04 1.64 1.15 1a7pL1 LEU 33 HD13 -0.50 -0.02 -0.27 -0.04 0.93 0.11 1a7pL1 LEU 33 HD23 -0.51 -0.01 -0.28 -0.04 0.89 0.05 1a7pL1 ALA 34 H 0.03 0.76 0.35 -0.55 8.40 8.99 1a7pL1 ALA 34 HA 0.05 0.25 0.79 -0.75 4.34 4.69 1a7pL1 ALA 34 HB3 0.16 -0.00 0.06 -0.04 1.41 1.58 1a7pL1 TRP 35 H 0.07 0.61 0.37 -0.55 7.97 8.47 1a7pL1 TRP 35 HA 0.12 0.26 1.05 -0.75 4.62 5.30 1a7pL1 TRP 35 HB2 0.01 -0.09 0.04 -0.04 3.23 3.15 1a7pL1 TRP 35 HB3 0.13 0.05 -0.10 -0.04 3.23 3.27 1a7pL1 TRP 35 HD1 0.02 0.01 -0.27 -0.04 7.22 6.94 1a7pL1 TRP 35 HE1 0.07 0.07 -0.23 -0.04 10.20 10.07 1a7pL1 TRP 35 HE3 0.20 0.06 -0.29 -0.04 7.59 7.51 1a7pL1 TRP 35 HZ2 0.10 -0.02 -0.46 -0.04 7.44 7.02 1a7pL1 TRP 35 HZ3 0.11 0.01 -0.33 -0.04 7.13 6.89 1a7pL1 TRP 35 HH2 0.08 -0.02 -0.53 -0.04 7.19 6.68 1a7pL1 TYR 36 H 0.56 0.71 0.37 -0.55 8.29 9.38 1a7pL1 TYR 36 HA 0.19 0.22 1.08 -0.75 4.56 5.30 1a7pL1 TYR 36 HB2 0.31 -0.05 -0.05 -0.04 3.06 3.23 1a7pL1 TYR 36 HB3 0.17 0.01 -0.10 -0.04 2.98 3.02 1a7pL1 TYR 36 HD2 0.21 0.04 -0.44 -0.04 7.15 6.92 1a7pL1 TYR 36 HE2 0.10 -0.01 -0.20 -0.04 6.85 6.70 1a7pL1 GLN 37 H 0.14 0.63 0.35 -0.55 8.47 9.04 1a7pL1 GLN 37 HA -0.44 0.26 0.98 -0.75 4.36 4.41 1a7pL1 GLN 37 HB2 -0.20 -0.03 -0.04 -0.04 2.15 1.83 1a7pL1 GLN 37 HB3 -0.08 -0.02 0.09 -0.04 2.02 1.96 1a7pL1 GLN 37 HG2 -0.20 -0.02 -0.27 -0.04 2.40 1.86 1a7pL1 GLN 37 HG3 -0.65 0.06 -0.13 -0.04 2.39 1.62 1a7pL1 GLN 37 HE21 0.13 0.04 -0.01 -0.04 6.97 7.10 1a7pL1 GLN 37 HE22 0.11 0.14 -0.17 -0.04 7.69 7.73 1a7pL1 GLN 38 H -0.13 0.74 0.29 -0.55 8.47 8.81 1a7pL1 GLN 38 HA 0.03 0.19 0.86 -0.75 4.36 4.69 1a7pL1 GLN 38 HB2 0.15 -0.08 -0.20 -0.04 2.15 1.98 1a7pL1 GLN 38 HB3 0.20 -0.06 -0.00 -0.04 2.02 2.11 1a7pL1 GLN 38 HG2 0.04 0.13 -0.30 -0.04 2.40 2.23 1a7pL1 GLN 38 HG3 0.02 0.02 -0.39 -0.04 2.39 1.99 1a7pL1 GLN 38 HE21 -0.08 -0.10 -0.02 -0.04 6.97 6.73 1a7pL1 GLN 38 HE22 -0.04 0.29 0.12 -0.04 7.69 8.02 1a7pL1 LYS 39 H 0.02 0.22 0.03 -0.55 8.42 8.13 1a7pL1 LYS 39 HA 0.03 0.16 0.98 -0.75 4.32 4.73 1a7pL1 LYS 39 HB2 0.02 0.00 0.03 -0.04 1.87 1.89 1a7pL1 LYS 39 HB3 0.03 -0.01 0.10 -0.04 1.79 1.88 1a7pL1 LYS 39 HG2 0.05 0.19 0.06 -0.04 1.46 1.71 1a7pL1 LYS 39 HG3 0.00 -0.13 -0.36 -0.04 1.46 0.93 1a7pL1 LYS 39 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1a7pL1 LYS 39 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1a7pL1 LYS 39 HE2 0.06 0.07 -0.00 -0.04 2.99 3.07 1a7pL1 LYS 39 HE3 0.06 -0.11 0.05 -0.04 2.99 2.95 1a7pL1 GLN 40 H 0.04 0.13 0.14 -0.55 8.47 8.23 1a7pL1 GLN 40 HA 0.03 -0.00 0.42 -0.75 4.36 4.05 1a7pL1 GLN 40 HB2 0.03 0.01 0.16 -0.04 2.15 2.31 1a7pL1 GLN 40 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1a7pL1 GLN 40 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 1a7pL1 GLN 40 HG3 0.02 0.02 -0.08 -0.04 2.39 2.30 1a7pL1 GLN 40 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1a7pL1 GLN 40 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1a7pL1 GLY 41 H 0.01 0.11 0.20 -0.55 8.43 8.20 1a7pL1 GLY 41 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 1a7pL1 GLY 41 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 1a7pL1 LYS 42 H 0.01 0.59 -0.10 -0.55 8.42 8.37 1a7pL1 LYS 42 HA 0.00 0.16 0.97 -0.75 4.32 4.69 1a7pL1 LYS 42 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.75 1a7pL1 LYS 42 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 1a7pL1 LYS 42 HG2 0.01 0.12 -0.43 -0.04 1.46 1.12 1a7pL1 LYS 42 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 1a7pL1 LYS 42 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1a7pL1 LYS 42 HD3 0.01 0.13 -0.00 -0.04 1.68 1.77 1a7pL1 LYS 42 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1a7pL1 LYS 42 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1a7pL1 SER 43 H -0.00 0.09 0.14 -0.55 8.46 8.14 1a7pL1 SER 43 HA -0.04 0.11 0.61 -0.75 4.49 4.42 1a7pL1 SER 43 HB2 -0.04 0.01 0.13 -0.04 3.95 4.02 1a7pL1 SER 43 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.89 1a7pL1 PRO 44 HA 0.06 0.20 0.51 -0.51 4.44 4.70 1a7pL1 PRO 44 HB2 -0.12 -0.02 -0.07 -0.04 2.28 2.03 1a7pL1 PRO 44 HB3 -0.00 0.01 -0.08 -0.04 2.02 1.91 1a7pL1 PRO 44 HG2 -0.28 0.03 0.01 -0.04 2.03 1.74 1a7pL1 PRO 44 HG3 -0.15 0.06 0.00 -0.04 2.03 1.90 1a7pL1 PRO 44 HD2 -0.09 0.08 0.16 -0.04 3.68 3.79 1a7pL1 PRO 44 HD3 -0.09 0.11 0.22 -0.04 3.65 3.86 1a7pL1 GLN 45 H 0.15 0.65 0.34 -0.55 8.47 9.06 1a7pL1 GLN 45 HA 0.12 0.07 0.82 -0.75 4.36 4.62 1a7pL1 GLN 45 HB2 0.05 0.07 0.03 -0.04 2.15 2.26 1a7pL1 GLN 45 HB3 0.04 -0.07 0.13 -0.04 2.02 2.08 1a7pL1 GLN 45 HG2 0.05 -0.01 0.07 -0.04 2.40 2.47 1a7pL1 GLN 45 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 1a7pL1 GLN 45 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1a7pL1 GLN 45 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1a7pL1 LEU 46 H 0.18 0.14 0.11 -0.55 8.37 8.24 1a7pL1 LEU 46 HA -0.15 0.08 0.60 -0.75 4.35 4.12 1a7pL1 LEU 46 HB2 0.17 -0.00 0.05 -0.04 1.64 1.83 1a7pL1 LEU 46 HB3 0.06 -0.01 0.10 -0.04 1.64 1.76 1a7pL1 LEU 46 HG 0.02 0.01 -0.43 -0.04 1.64 1.21 1a7pL1 LEU 46 HD13 -0.21 0.02 -0.08 -0.04 0.93 0.62 1a7pL1 LEU 46 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.67 1a7pL1 LEU 47 H -0.09 0.67 0.48 -0.55 8.37 8.89 1a7pL1 LEU 47 HA -0.07 0.27 1.16 -0.75 4.35 4.95 1a7pL1 LEU 47 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.56 1a7pL1 LEU 47 HB3 -0.24 -0.01 -0.07 -0.04 1.64 1.28 1a7pL1 LEU 47 HG -0.04 -0.00 -0.15 -0.04 1.64 1.41 1a7pL1 LEU 47 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.70 1a7pL1 LEU 47 HD23 -0.51 0.02 -0.09 -0.04 0.89 0.27 1a7pL1 VAL 48 H 0.06 0.34 0.33 -0.55 8.24 8.42 1a7pL1 VAL 48 HA 0.06 0.37 0.82 -0.75 4.13 4.62 1a7pL1 VAL 48 HB 0.31 -0.14 -0.03 -0.04 2.12 2.22 1a7pL1 VAL 48 HG13 0.16 0.00 -0.49 -0.04 0.97 0.60 1a7pL1 VAL 48 HG23 0.02 -0.00 -0.40 -0.04 0.95 0.53 1a7pL1 TYR 49 H -0.18 0.88 0.24 -0.55 8.29 8.68 1a7pL1 TYR 49 HA 0.02 0.10 0.80 -0.75 4.56 4.73 1a7pL1 TYR 49 HB2 -0.05 -0.07 0.05 -0.04 3.06 2.95 1a7pL1 TYR 49 HB3 -0.05 0.03 -0.09 -0.04 2.98 2.82 1a7pL1 TYR 49 HD2 -0.01 -0.05 -0.23 -0.04 7.15 6.83 1a7pL1 TYR 49 HE2 -0.00 0.01 -0.18 -0.04 6.85 6.63 1a7pL1 TYR 50 H 0.20 0.12 0.08 -0.55 8.29 8.14 1a7pL1 TYR 50 HA -0.01 0.06 0.48 -0.75 4.56 4.35 1a7pL1 TYR 50 HB2 0.04 -0.02 0.06 -0.04 3.06 3.09 1a7pL1 TYR 50 HB3 -0.09 0.02 0.17 -0.04 2.98 3.05 1a7pL1 TYR 50 HD2 -0.12 -0.06 0.09 -0.04 7.15 7.02 1a7pL1 TYR 50 HE2 -0.60 0.00 -0.02 -0.04 6.85 6.19 1a7pL1 THR 51 H -0.02 0.54 -0.09 -0.55 8.28 8.17 1a7pL1 THR 51 HA 0.09 0.01 0.22 -0.75 4.39 3.96 1a7pL1 THR 51 HB -0.13 0.16 0.05 -0.04 4.32 4.36 1a7pL1 THR 51 HG23 0.15 0.05 -0.40 -0.04 1.22 0.98 1a7pL1 THR 52 H -0.03 0.53 -0.01 -0.55 8.28 8.23 1a7pL1 THR 52 HA 0.03 0.19 1.02 -0.75 4.39 4.87 1a7pL1 THR 52 HB -0.00 -0.03 0.18 -0.04 4.32 4.43 1a7pL1 THR 52 HG23 0.01 0.06 -0.01 -0.04 1.22 1.23 1a7pL1 THR 53 H -0.15 0.47 0.10 -0.55 8.28 8.15 1a7pL1 THR 53 HA -0.13 0.11 0.75 -0.75 4.39 4.38 1a7pL1 THR 53 HB -1.09 -0.06 0.08 -0.04 4.32 3.22 1a7pL1 THR 53 HG23 -0.26 0.04 -0.10 -0.04 1.22 0.85 1a7pL1 LEU 54 H -0.06 0.13 0.24 -0.55 8.37 8.13 1a7pL1 LEU 54 HA 0.00 0.18 0.69 -0.75 4.35 4.46 1a7pL1 LEU 54 HB2 0.01 -0.10 0.12 -0.04 1.64 1.63 1a7pL1 LEU 54 HB3 0.02 0.14 0.10 -0.04 1.64 1.86 1a7pL1 LEU 54 HG 0.01 -0.03 0.12 -0.04 1.64 1.69 1a7pL1 LEU 54 HD13 0.05 0.05 -0.01 -0.04 0.93 0.98 1a7pL1 LEU 54 HD23 0.05 0.04 -0.10 -0.04 0.89 0.84 1a7pL1 ALA 55 H 0.06 0.73 0.23 -0.55 8.40 8.88 1a7pL1 ALA 55 HA 0.24 -0.00 0.50 -0.75 4.34 4.33 1a7pL1 ALA 55 HB3 0.09 -0.00 -0.06 -0.04 1.41 1.39 1a7pL1 ASP 56 H 0.07 0.07 0.12 -0.55 8.40 8.11 1a7pL1 ASP 56 HA 0.04 0.03 0.44 -0.75 4.63 4.39 1a7pL1 GLY 57 H 0.03 0.11 0.15 -0.55 8.43 8.18 1a7pL1 GLY 57 HA2 0.03 -0.05 0.33 -0.51 4.01 3.80 1a7pL1 GLY 57 HA3 0.02 0.08 0.44 -0.51 4.01 4.04 1a7pL1 VAL 58 H 0.02 0.40 -0.51 -0.55 8.24 7.59 1a7pL1 VAL 58 HA -0.02 0.06 0.52 -0.75 4.13 3.94 1a7pL1 VAL 58 HB -0.00 0.05 0.12 -0.04 2.12 2.25 1a7pL1 VAL 58 HG13 -0.17 0.05 -0.06 -0.04 0.97 0.75 1a7pL1 VAL 58 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1a7pL1 PRO 59 HA 0.08 0.05 0.40 -0.51 4.44 4.46 1a7pL1 PRO 59 HB2 0.12 -0.16 0.04 -0.04 2.28 2.24 1a7pL1 PRO 59 HB3 0.10 0.06 0.13 -0.04 2.02 2.26 1a7pL1 PRO 59 HG2 0.59 -0.00 0.06 -0.04 2.03 2.63 1a7pL1 PRO 59 HG3 0.23 0.04 0.08 -0.04 2.03 2.34 1a7pL1 PRO 59 HD2 0.06 0.10 0.24 -0.04 3.68 4.03 1a7pL1 PRO 59 HD3 0.09 0.26 0.27 -0.04 3.65 4.23 1a7pL1 SER 60 H 0.06 0.11 0.19 -0.55 8.46 8.27 1a7pL1 SER 60 HA 0.06 0.23 0.48 -0.75 4.49 4.51 1a7pL1 SER 60 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1a7pL1 SER 60 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 1a7pL1 ARG 61 H 0.03 -0.01 -0.40 -0.55 8.46 7.54 1a7pL1 ARG 61 HA -0.10 0.08 0.45 -0.75 4.34 4.01 1a7pL1 ARG 61 HB2 -0.21 0.15 0.19 -0.04 1.90 1.99 1a7pL1 ARG 61 HB3 -0.11 -0.06 0.07 -0.04 1.80 1.66 1a7pL1 ARG 61 HG2 -0.15 -0.08 -0.06 -0.04 1.67 1.34 1a7pL1 ARG 61 HG3 -0.72 -0.02 -0.23 -0.04 1.67 0.65 1a7pL1 ARG 61 HD2 -0.26 0.26 -0.12 -0.04 3.22 3.07 1a7pL1 ARG 61 HD3 -0.12 -0.03 0.02 -0.04 3.22 3.05 1a7pL1 PHE 62 H 0.17 0.28 -0.39 -0.55 8.34 7.84 1a7pL1 PHE 62 HA -0.12 0.22 0.85 -0.75 4.62 4.82 1a7pL1 PHE 62 HB2 -0.03 0.13 0.03 -0.04 3.15 3.23 1a7pL1 PHE 62 HB3 -0.08 -0.04 -0.16 -0.04 3.06 2.73 1a7pL1 PHE 62 HD2 -0.07 0.09 -0.09 -0.04 7.28 7.16 1a7pL1 PHE 62 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.26 1a7pL1 PHE 62 HZ 0.07 0.02 -0.08 -0.04 7.32 7.28 1a7pL1 SER 63 H -0.06 0.56 0.35 -0.55 8.46 8.77 1a7pL1 SER 63 HA 0.01 0.21 0.79 -0.75 4.49 4.74 1a7pL1 SER 63 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1a7pL1 SER 63 HB3 -0.02 0.10 -0.02 -0.04 3.93 3.96 1a7pL1 GLY 64 H 0.00 0.23 0.22 -0.55 8.43 8.34 1a7pL1 GLY 64 HA2 -0.06 0.27 1.22 -0.51 4.01 4.93 1a7pL1 GLY 64 HA3 0.07 0.13 0.43 -0.51 4.01 4.12 1a7pL1 SER 65 H 0.11 0.55 0.42 -0.55 8.46 9.00 1a7pL1 SER 65 HA 0.05 0.19 0.62 -0.75 4.49 4.59 1a7pL1 SER 65 HB2 -0.01 -0.09 0.15 -0.04 3.95 3.96 1a7pL1 SER 65 HB3 0.00 0.09 -0.02 -0.04 3.93 3.97 1a7pL1 GLY 66 H -0.02 0.18 0.18 -0.55 8.43 8.23 1a7pL1 GLY 66 HA2 -0.20 0.02 0.37 -0.51 4.01 3.69 1a7pL1 GLY 66 HA3 -0.26 0.19 1.12 -0.51 4.01 4.54 1a7pL1 SER 67 H -0.64 0.69 0.38 -0.55 8.46 8.35 1a7pL1 SER 67 HA -0.14 0.06 0.36 -0.75 4.49 4.01 1a7pL1 SER 67 HB2 -0.10 -0.09 0.11 -0.04 3.95 3.82 1a7pL1 SER 67 HB3 -0.09 0.17 0.16 -0.04 3.93 4.13 1a7pL1 GLY 68 H -0.11 0.11 0.14 -0.55 8.43 8.02 1a7pL1 GLY 68 HA2 -0.20 -0.01 0.41 -0.51 4.01 3.71 1a7pL1 GLY 68 HA3 -0.16 0.12 0.46 -0.51 4.01 3.92 1a7pL1 THR 69 H -0.15 0.19 0.29 -0.55 8.28 8.07 1a7pL1 THR 69 HA 0.08 0.15 0.87 -0.75 4.39 4.73 1a7pL1 THR 69 HB -0.02 0.30 0.17 -0.04 4.32 4.73 1a7pL1 THR 69 HG23 -0.08 0.01 -0.39 -0.04 1.22 0.71 1a7pL1 GLN 70 H -0.38 0.40 0.16 -0.55 8.47 8.11 1a7pL1 GLN 70 HA -0.02 0.18 0.91 -0.75 4.36 4.68 1a7pL1 GLN 70 HB2 -0.09 -0.06 -0.09 -0.04 2.15 1.87 1a7pL1 GLN 70 HB3 -0.18 -0.01 0.22 -0.04 2.02 2.01 1a7pL1 GLN 70 HG2 -0.06 -0.02 -0.01 -0.04 2.40 2.26 1a7pL1 GLN 70 HG3 -0.07 0.01 -0.08 -0.04 2.39 2.21 1a7pL1 GLN 70 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1a7pL1 GLN 70 HE22 -0.00 -0.01 -0.10 -0.04 7.69 7.53 1a7pL1 TYR 71 H 0.17 0.55 0.36 -0.55 8.29 8.82 1a7pL1 TYR 71 HA 0.10 0.19 1.02 -0.75 4.56 5.12 1a7pL1 TYR 71 HB2 0.08 0.01 0.03 -0.04 3.06 3.14 1a7pL1 TYR 71 HB3 0.22 0.09 0.01 -0.04 2.98 3.26 1a7pL1 TYR 71 HD2 0.00 0.16 -0.31 -0.04 7.15 6.96 1a7pL1 TYR 71 HE2 -0.10 0.05 -0.37 -0.04 6.85 6.39 1a7pL1 SER 72 H 0.28 0.82 0.38 -0.55 8.46 9.39 1a7pL1 SER 72 HA 0.25 0.30 1.18 -0.75 4.49 5.47 1a7pL1 SER 72 HB2 0.05 -0.08 -0.14 -0.04 3.95 3.75 1a7pL1 SER 72 HB3 0.01 -0.02 -0.14 -0.04 3.93 3.74 1a7pL1 LEU 73 H -0.24 0.83 0.40 -0.55 8.37 8.82 1a7pL1 LEU 73 HA -0.46 0.28 1.10 -0.75 4.35 4.51 1a7pL1 LEU 73 HB2 -2.56 -0.02 -0.11 -0.04 1.64 -1.10 1a7pL1 LEU 73 HB3 -1.35 -0.05 0.03 -0.04 1.64 0.23 1a7pL1 LEU 73 HG -0.41 0.05 -0.34 -0.04 1.64 0.90 1a7pL1 LEU 73 HD13 -0.41 0.02 -0.21 -0.04 0.93 0.29 1a7pL1 LEU 73 HD23 -0.43 -0.02 -0.18 -0.04 0.89 0.22 1a7pL1 LYS 74 H -0.21 0.89 0.40 -0.55 8.42 8.95 1a7pL1 LYS 74 HA -0.21 0.28 1.30 -0.75 4.32 4.93 1a7pL1 LYS 74 HB2 -0.12 -0.08 -0.08 -0.04 1.87 1.56 1a7pL1 LYS 74 HB3 -0.12 0.03 0.10 -0.04 1.79 1.76 1a7pL1 LYS 74 HG2 -0.16 0.04 -0.31 -0.04 1.46 1.00 1a7pL1 LYS 74 HG3 -0.12 -0.01 -0.09 -0.04 1.46 1.20 1a7pL1 LYS 74 HD2 -0.09 0.02 -0.13 -0.04 1.69 1.44 1a7pL1 LYS 74 HD3 -0.09 -0.04 -0.15 -0.04 1.68 1.36 1a7pL1 LYS 74 HE2 -0.08 -0.01 -0.11 -0.04 2.99 2.75 1a7pL1 LYS 74 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 1a7pL1 ILE 75 H -0.24 0.64 0.31 -0.55 8.25 8.41 1a7pL1 ILE 75 HA -0.44 0.37 1.05 -0.75 4.18 4.41 1a7pL1 ILE 75 HB -0.38 -0.09 0.01 -0.04 1.89 1.39 1a7pL1 ILE 75 HG12 -0.42 0.04 -0.29 -0.04 1.49 0.78 1a7pL1 ILE 75 HG13 -0.37 -0.05 -0.40 -0.04 1.21 0.34 1a7pL1 ILE 75 HG23 -0.84 0.02 -0.26 -0.04 0.93 -0.19 1a7pL1 ILE 75 HD13 -0.51 -0.00 -0.18 -0.04 0.88 0.15 1a7pL1 ASN 76 H -0.27 0.74 0.25 -0.55 8.53 8.70 1a7pL1 ASN 76 HA -0.14 -0.00 0.63 -0.75 4.76 4.48 1a7pL1 ASN 76 HB2 -0.15 -0.02 0.19 -0.04 2.88 2.87 1a7pL1 ASN 76 HB3 -0.10 -0.03 -0.05 -0.04 2.79 2.57 1a7pL1 ASN 76 HD21 -0.09 -0.04 -0.08 -0.04 7.03 6.78 1a7pL1 ASN 76 HD22 -0.12 0.11 0.09 -0.04 7.74 7.78 1a7pL1 SER 77 H -0.10 0.08 -0.12 -0.55 8.46 7.77 1a7pL1 SER 77 HA -0.07 0.16 0.03 -0.75 4.49 3.85 1a7pL1 SER 77 HB2 -0.08 0.08 0.09 -0.04 3.95 4.00 1a7pL1 SER 77 HB3 -0.05 -0.05 0.09 -0.04 3.93 3.87 1a7pL1 LEU 78 H -0.13 0.71 -0.03 -0.55 8.37 8.38 1a7pL1 LEU 78 HA -0.24 0.05 0.23 -0.75 4.35 3.63 1a7pL1 LEU 78 HB2 -0.10 -0.09 -0.02 -0.04 1.64 1.39 1a7pL1 LEU 78 HB3 -0.43 0.03 -0.25 -0.04 1.64 0.95 1a7pL1 LEU 78 HG -0.23 0.21 -0.11 -0.04 1.64 1.47 1a7pL1 LEU 78 HD13 -0.20 -0.02 -0.27 -0.04 0.93 0.41 1a7pL1 LEU 78 HD23 -0.46 -0.00 -0.18 -0.04 0.89 0.21 1a7pL1 GLN 79 H -0.13 0.15 0.18 -0.55 8.47 8.12 1a7pL1 GLN 79 HA 0.03 0.16 0.72 -0.75 4.36 4.52 1a7pL1 GLN 79 HB2 0.01 -0.00 0.12 -0.04 2.15 2.23 1a7pL1 GLN 79 HB3 0.04 -0.03 0.14 -0.04 2.02 2.12 1a7pL1 GLN 79 HG2 -0.04 0.31 -0.08 -0.04 2.40 2.55 1a7pL1 GLN 79 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 1a7pL1 GLN 79 HE21 0.01 -0.07 0.00 -0.04 6.97 6.87 1a7pL1 GLN 79 HE22 -0.01 0.21 -0.24 -0.04 7.69 7.61 1a7pL1 PRO 80 HA 0.44 0.06 0.41 -0.51 4.44 4.85 1a7pL1 PRO 80 HB2 0.11 0.09 0.02 -0.04 2.28 2.45 1a7pL1 PRO 80 HB3 0.11 0.03 0.13 -0.04 2.02 2.25 1a7pL1 PRO 80 HG2 0.08 0.04 0.12 -0.04 2.03 2.22 1a7pL1 PRO 80 HG3 0.07 0.08 0.11 -0.04 2.03 2.24 1a7pL1 PRO 80 HD2 0.06 0.14 0.27 -0.04 3.68 4.11 1a7pL1 PRO 80 HD3 0.10 0.16 0.19 -0.04 3.65 4.06 1a7pL1 ASP 81 H 0.11 0.07 -0.30 -0.55 8.40 7.74 1a7pL1 ASP 81 HA 0.12 0.10 0.38 -0.75 4.63 4.48 1a7pL1 ASP 81 HB2 0.09 0.08 -0.03 -0.04 2.71 2.81 1a7pL1 ASP 81 HB3 0.08 0.02 0.07 -0.04 2.70 2.83 1a7pL1 ASP 82 H 0.05 0.47 -0.47 -0.55 8.40 7.91 1a7pL1 ASP 82 HA 0.19 0.13 0.54 -0.75 4.63 4.74 1a7pL1 ASP 82 HB2 -0.32 0.14 0.01 -0.04 2.71 2.50 1a7pL1 ASP 82 HB3 -0.10 -0.01 -0.03 -0.04 2.70 2.51 1a7pL1 PHE 83 H 0.30 0.25 -0.20 -0.55 8.34 8.14 1a7pL1 PHE 83 HA 0.15 0.07 0.55 -0.75 4.62 4.63 1a7pL1 PHE 83 HB2 0.06 0.05 0.15 -0.04 3.15 3.36 1a7pL1 PHE 83 HB3 0.06 0.08 0.18 -0.04 3.06 3.34 1a7pL1 PHE 83 HD2 0.05 0.16 -0.29 -0.04 7.28 7.15 1a7pL1 PHE 83 HE2 0.01 -0.03 -0.39 -0.04 7.38 6.93 1a7pL1 PHE 83 HZ -0.00 -0.06 -0.48 -0.04 7.32 6.74 1a7pL1 GLY 84 H 0.28 0.56 0.44 -0.55 8.43 9.16 1a7pL1 GLY 84 HA2 0.09 -0.09 0.38 -0.51 4.01 3.88 1a7pL1 GLY 84 HA3 0.04 0.22 0.80 -0.51 4.01 4.56 1a7pL1 SER 85 H -0.04 0.58 0.35 -0.55 8.46 8.80 1a7pL1 SER 85 HA 0.04 0.30 1.18 -0.75 4.49 5.24 1a7pL1 SER 85 HB2 0.04 0.01 0.08 -0.04 3.95 4.04 1a7pL1 SER 85 HB3 -0.28 -0.00 -0.08 -0.04 3.93 3.53 1a7pL1 TYR 86 H 0.03 0.53 0.39 -0.55 8.29 8.68 1a7pL1 TYR 86 HA 0.14 0.40 1.07 -0.75 4.56 5.42 1a7pL1 TYR 86 HB2 0.07 -0.02 0.10 -0.04 3.06 3.18 1a7pL1 TYR 86 HB3 0.24 -0.03 -0.04 -0.04 2.98 3.11 1a7pL1 TYR 86 HD2 0.07 0.03 -0.14 -0.04 7.15 7.08 1a7pL1 TYR 86 HE2 0.08 0.03 -0.16 -0.04 6.85 6.76 1a7pL1 TYR 87 H 0.48 0.56 0.34 -0.55 8.29 9.12 1a7pL1 TYR 87 HA 0.27 0.06 0.95 -0.75 4.56 5.09 1a7pL1 TYR 87 HB2 0.35 -0.05 -0.05 -0.04 3.06 3.27 1a7pL1 TYR 87 HB3 0.34 0.10 -0.09 -0.04 2.98 3.28 1a7pL1 TYR 87 HD2 0.10 0.08 -0.20 -0.04 7.15 7.09 1a7pL1 TYR 87 HE2 0.01 0.09 -0.24 -0.04 6.85 6.67 1a7pL1 CYS 88 H 0.13 0.05 0.19 -0.55 8.50 8.33 1a7pL1 CYS 88 HA -0.47 0.39 0.97 -0.75 4.58 4.71 1a7pL1 CYS 88 HB2 -0.77 0.04 -0.02 -0.04 2.97 2.18 1a7pL1 CYS 88 HB3 -2.03 0.02 -0.08 -0.04 2.97 0.84 1a7pL1 GLN 89 H -0.22 0.54 0.32 -0.55 8.47 8.56 1a7pL1 GLN 89 HA -0.32 0.29 0.84 -0.75 4.36 4.42 1a7pL1 GLN 89 HB2 -0.57 0.00 -0.29 -0.04 2.15 1.25 1a7pL1 GLN 89 HB3 0.04 -0.12 -0.09 -0.04 2.02 1.81 1a7pL1 GLN 89 HG2 -0.88 0.12 -0.30 -0.04 2.40 1.30 1a7pL1 GLN 89 HG3 -1.26 0.21 -0.25 -0.04 2.39 1.05 1a7pL1 GLN 89 HE21 -0.46 -0.09 -0.06 -0.04 6.97 6.32 1a7pL1 GLN 89 HE22 -0.95 0.30 0.02 -0.04 7.69 7.01 1a7pL1 HIS 90 H -0.38 0.46 0.15 -0.55 8.41 8.09 1a7pL1 HIS 90 HA 0.03 0.37 1.02 -0.75 4.63 5.29 1a7pL1 HIS 90 HB2 0.02 0.02 0.11 -0.04 3.26 3.38 1a7pL1 HIS 90 HB3 -0.11 -0.06 -0.09 -0.04 3.20 2.90 1a7pL1 HIS 90 HD2 -0.08 0.05 -0.14 -0.04 6.97 6.76 1a7pL1 HIS 90 HE1 0.05 0.27 -0.06 -0.04 7.75 7.97 1a7pL1 PHE 91 H 0.49 0.41 0.22 -0.55 8.34 8.90 1a7pL1 PHE 91 HA -0.12 0.32 0.87 -0.75 4.62 4.93 1a7pL1 PHE 91 HB2 0.17 -0.08 0.08 -0.04 3.15 3.28 1a7pL1 PHE 91 HB3 -0.04 0.03 0.19 -0.04 3.06 3.20 1a7pL1 PHE 91 HD2 0.02 -0.01 -0.20 -0.04 7.28 7.05 1a7pL1 PHE 91 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1a7pL1 PHE 91 HZ 0.08 -0.01 -0.11 -0.04 7.32 7.24 1a7pL1 TRP 92 H 0.94 0.05 -0.04 -0.55 7.97 8.38 1a7pL1 TRP 92 HA -0.07 0.09 0.78 -0.75 4.62 4.66 1a7pL1 TRP 92 HB2 0.19 0.06 0.16 -0.04 3.23 3.61 1a7pL1 TRP 92 HB3 0.02 -0.05 0.10 -0.04 3.23 3.26 1a7pL1 TRP 92 HD1 0.00 -0.06 -0.14 -0.04 7.22 6.98 1a7pL1 TRP 92 HE1 0.08 -0.03 -0.05 -0.04 10.20 10.16 1a7pL1 TRP 92 HE3 0.13 0.07 0.03 -0.04 7.59 7.78 1a7pL1 TRP 92 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 1a7pL1 TRP 92 HZ3 0.17 0.02 0.01 -0.04 7.13 7.29 1a7pL1 TRP 92 HH2 -0.12 -0.01 -0.00 -0.04 7.19 7.01 1a7pL1 SER 93 H -0.95 0.15 0.23 -0.55 8.46 7.33 1a7pL1 SER 93 HA -0.62 0.03 0.34 -0.75 4.49 3.49 1a7pL1 SER 93 HB2 -1.20 -0.02 -0.12 -0.04 3.95 2.57 1a7pL1 SER 93 HB3 -0.30 0.23 0.13 -0.04 3.93 3.95 1a7pL1 THR 94 H -0.16 0.10 0.14 -0.55 8.28 7.80 1a7pL1 THR 94 HA -0.11 0.18 0.62 -0.75 4.39 4.32 1a7pL1 THR 94 HB -0.12 -0.07 0.08 -0.04 4.32 4.17 1a7pL1 THR 94 HG23 -0.05 0.00 0.08 -0.04 1.22 1.20 1a7pL1 SER 95 H -0.08 0.46 -0.26 -0.55 8.46 8.04 1a7pL1 SER 95 HA -0.10 0.13 0.66 -0.75 4.49 4.43 1a7pL1 SER 95 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 1a7pL1 SER 95 HB3 0.00 0.04 -0.19 -0.04 3.93 3.74 1a7pL1 ARG 96 H -0.22 0.13 0.03 -0.55 8.46 7.84 1a7pL1 ARG 96 HA -0.80 0.48 0.78 -0.75 4.34 4.04 1a7pL1 ARG 96 HB2 -0.32 -0.04 0.10 -0.04 1.90 1.60 1a7pL1 ARG 96 HB3 -0.70 0.02 0.15 -0.04 1.80 1.23 1a7pL1 ARG 96 HG2 -0.26 -0.08 -0.80 -0.04 1.67 0.49 1a7pL1 ARG 96 HG3 -0.19 -0.03 -0.13 -0.04 1.67 1.27 1a7pL1 ARG 96 HD2 -0.55 -0.06 -0.02 -0.04 3.22 2.55 1a7pL1 ARG 96 HD3 -0.74 0.16 0.12 -0.04 3.22 2.72 1a7pL1 THR 97 H -0.39 0.05 0.01 -0.55 8.28 7.41 1a7pL1 THR 97 HA -0.05 0.07 0.58 -0.75 4.39 4.23 1a7pL1 THR 97 HB 0.04 0.04 0.16 -0.04 4.32 4.52 1a7pL1 THR 97 HG23 0.07 0.00 0.08 -0.04 1.22 1.33 1a7pL1 PHE 98 H 0.19 0.14 0.27 -0.55 8.34 8.38 1a7pL1 PHE 98 HA -0.04 0.23 1.04 -0.75 4.62 5.10 1a7pL1 PHE 98 HB2 -0.07 -0.05 0.11 -0.04 3.15 3.10 1a7pL1 PHE 98 HB3 -0.01 0.09 0.12 -0.04 3.06 3.23 1a7pL1 PHE 98 HD2 -0.11 -0.05 -0.05 -0.04 7.28 7.03 1a7pL1 PHE 98 HE2 -0.40 -0.04 -0.08 -0.04 7.38 6.82 1a7pL1 PHE 98 HZ -0.30 -0.03 -0.07 -0.04 7.32 6.88 1a7pL1 GLY 99 H 0.18 0.51 0.29 -0.55 8.43 8.86 1a7pL1 GLY 99 HA2 0.11 0.28 0.54 -0.51 4.01 4.42 1a7pL1 GLY 99 HA3 0.11 -0.08 0.24 -0.51 4.01 3.77 1a7pL1 GLY 100 H 0.12 0.12 0.21 -0.55 8.43 8.34 1a7pL1 GLY 100 HA2 0.16 0.09 0.42 -0.51 4.01 4.17 1a7pL1 GLY 100 HA3 0.11 0.01 0.42 -0.51 4.01 4.05 1a7pL1 GLY 101 H 0.17 -0.14 -0.39 -0.55 8.43 7.53 1a7pL1 GLY 101 HA2 -0.25 0.19 0.44 -0.51 4.01 3.88 1a7pL1 GLY 101 HA3 -0.23 0.12 0.56 -0.51 4.01 3.95 1a7pL1 THR 102 H -0.12 0.46 0.33 -0.55 8.28 8.40 1a7pL1 THR 102 HA 0.05 0.38 1.15 -0.75 4.39 5.21 1a7pL1 THR 102 HB 0.14 -0.12 0.05 -0.04 4.32 4.35 1a7pL1 THR 102 HG23 0.05 0.00 -0.41 -0.04 1.22 0.82 1a7pL1 LYS 103 H 0.05 0.81 0.36 -0.55 8.42 9.09 1a7pL1 LYS 103 HA 0.07 0.15 0.86 -0.75 4.32 4.65 1a7pL1 LYS 103 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 1a7pL1 LYS 103 HB3 0.07 -0.14 0.07 -0.04 1.79 1.75 1a7pL1 LYS 103 HG2 0.10 0.05 -0.38 -0.04 1.46 1.19 1a7pL1 LYS 103 HG3 0.07 -0.01 -0.11 -0.04 1.46 1.36 1a7pL1 LYS 103 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 1a7pL1 LYS 103 HD3 0.05 -0.02 -0.11 -0.04 1.68 1.57 1a7pL1 LYS 103 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1a7pL1 LYS 103 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1a7pL1 LEU 104 H 0.19 0.80 0.45 -0.55 8.37 9.26 1a7pL1 LEU 104 HA 0.16 0.22 0.83 -0.75 4.35 4.81 1a7pL1 LEU 104 HB2 0.16 0.01 -0.07 -0.04 1.64 1.70 1a7pL1 LEU 104 HB3 0.27 0.01 0.18 -0.04 1.64 2.06 1a7pL1 LEU 104 HG -0.06 -0.02 -0.18 -0.04 1.64 1.34 1a7pL1 LEU 104 HD13 -0.26 -0.02 -0.22 -0.04 0.93 0.39 1a7pL1 LEU 104 HD23 0.20 0.00 -0.27 -0.04 0.89 0.78 1a7pL1 GLU 105 H 0.18 0.70 0.40 -0.55 8.60 9.34 1a7pL1 GLU 105 HA 0.12 0.10 1.03 -0.75 4.29 4.78 1a7pL1 GLU 105 HB2 -0.04 0.07 0.06 -0.04 2.09 2.14 1a7pL1 GLU 105 HB3 0.05 -0.00 -0.05 -0.04 1.99 1.95 1a7pL1 GLU 105 HG2 0.07 0.10 0.07 -0.04 2.34 2.54 1a7pL1 GLU 105 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1a7pL1 ILE 106 H -0.61 0.13 0.18 -0.55 8.25 7.39 1a7pL1 ILE 106 HA -0.83 0.21 0.55 -0.75 4.18 3.37 1a7pL1 ILE 106 HB -1.09 0.02 0.17 -0.04 1.89 0.96 1a7pL1 ILE 106 HG12 -0.24 -0.04 -0.00 -0.04 1.49 1.16 1a7pL1 ILE 106 HG13 -0.46 -0.01 0.14 -0.04 1.21 0.84 1a7pL1 ILE 106 HG23 -0.23 0.01 -0.01 -0.04 0.93 0.65 1a7pL1 ILE 106 HD13 -0.22 0.01 0.05 -0.04 0.88 0.67 1a7pL1 LYS 107 H -0.09 0.43 0.15 -0.55 8.42 8.35 1a7pL1 LYS 107 HA -0.04 0.22 0.47 -0.75 4.32 4.21 1a7pL1 LYS 107 HB2 0.01 -0.08 -0.27 -0.04 1.87 1.49 1a7pL1 LYS 107 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.68 1a7pL1 LYS 107 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1a7pL1 LYS 107 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.38 1a7pL1 LYS 107 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1a7pL1 LYS 107 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1a7pL1 LYS 107 HE2 0.02 0.07 -0.15 -0.04 2.99 2.88 1a7pL1 LYS 107 HE3 0.03 -0.10 -0.33 -0.04 2.99 2.54