============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 16 0.900 -0.030 -19.650 -6.701 -99.200 -91.000 HIS 19 0.900 3.844 -21.997 -1.434 -99.200 -91.000 PHE 41 1.000 -3.306 11.917 13.034 -99.200 -91.000 TYR 44 0.840 1.160 13.641 8.739 -99.200 -91.000 TYR 45 0.840 -1.454 15.686 15.236 -99.200 -91.000 PHE 52 1.000 -2.523 19.291 10.109 -99.200 -91.000 PHE 67 1.000 -10.282 4.126 4.124 -99.200 -91.000 PHE 70 1.000 -10.241 -4.535 5.805 -99.200 -91.000 HIS 71 0.900 -17.385 -4.573 3.533 -99.200 -91.000 TYR 84 0.840 -2.834 -5.101 -3.295 -99.200 -91.000 TYR 89 0.840 -6.055 5.422 -0.134 -99.200 -91.000 HIS 112 0.900 11.956 11.055 5.787 -99.200 -91.000 TYR 137 0.840 -9.543 -14.987 -4.141 -99.200 -91.000 HIS 141 0.900 -3.994 -7.992 -15.039 -99.200 -91.000 HIS 150 0.900 -3.267 18.441 -3.476 -99.200 -91.000 PHE 156 1.000 -7.348 24.410 6.187 -99.200 -91.000 TYR 169 0.840 -1.783 4.007 8.601 -99.200 -91.000 PHE 180 1.000 -4.313 -8.152 7.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7mA6 SER 1 HA 0.00 -0.10 0.17 -0.75 4.49 3.81 1a7mA6 SER 1 HB2 0.00 0.16 0.01 -0.04 3.95 4.08 1a7mA6 SER 1 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 1a7mA6 PRO 2 HA 0.00 0.11 0.67 -0.51 4.44 4.71 1a7mA6 PRO 2 HB2 0.00 0.07 0.13 -0.04 2.28 2.45 1a7mA6 PRO 2 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 1a7mA6 PRO 2 HG2 0.00 0.04 -0.07 -0.04 2.03 1.96 1a7mA6 PRO 2 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 1a7mA6 PRO 2 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 1a7mA6 PRO 2 HD3 0.00 0.09 0.05 -0.04 3.65 3.74 1a7mA6 LEU 3 H 0.00 0.07 0.12 -0.55 8.37 8.02 1a7mA6 LEU 3 HA 0.01 0.21 0.76 -0.75 4.35 4.57 1a7mA6 LEU 3 HB2 0.01 -0.08 0.04 -0.04 1.64 1.56 1a7mA6 LEU 3 HB3 0.01 0.14 0.03 -0.04 1.64 1.78 1a7mA6 LEU 3 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1a7mA6 LEU 3 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1a7mA6 LEU 3 HD23 0.00 0.03 -0.32 -0.04 0.89 0.56 1a7mA6 PRO 4 HA 0.01 0.14 0.75 -0.51 4.44 4.83 1a7mA6 PRO 4 HB2 0.01 -0.00 0.09 -0.04 2.28 2.33 1a7mA6 PRO 4 HB3 0.01 0.03 0.01 -0.04 2.02 2.02 1a7mA6 PRO 4 HG2 0.01 0.11 -0.07 -0.04 2.03 2.04 1a7mA6 PRO 4 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 1a7mA6 PRO 4 HD2 0.01 0.09 0.13 -0.04 3.68 3.88 1a7mA6 PRO 4 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1a7mA6 ILE 5 H 0.01 0.07 0.10 -0.55 8.25 7.88 1a7mA6 ILE 5 HA 0.01 -0.01 0.35 -0.75 4.18 3.78 1a7mA6 ILE 5 HB 0.01 -0.00 0.12 -0.04 1.89 1.98 1a7mA6 ILE 5 HG12 0.01 0.01 -0.31 -0.04 1.49 1.16 1a7mA6 ILE 5 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 1a7mA6 ILE 5 HG23 0.01 -0.00 0.04 -0.04 0.93 0.94 1a7mA6 ILE 5 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1a7mA6 THR 6 H 0.02 0.09 0.20 -0.55 8.28 8.04 1a7mA6 THR 6 HA 0.02 0.24 0.88 -0.75 4.39 4.78 1a7mA6 THR 6 HB 0.03 -0.08 0.04 -0.04 4.32 4.27 1a7mA6 THR 6 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 1a7mA6 PRO 7 HA 0.01 0.06 0.50 -0.51 4.44 4.51 1a7mA6 PRO 7 HB2 0.01 0.01 0.17 -0.04 2.28 2.43 1a7mA6 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 1a7mA6 PRO 7 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1a7mA6 PRO 7 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1a7mA6 PRO 7 HD2 0.02 0.12 0.17 -0.04 3.68 3.94 1a7mA6 PRO 7 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 1a7mA6 VAL 8 H 0.03 0.48 0.02 -0.55 8.24 8.21 1a7mA6 VAL 8 HA -0.01 0.17 0.72 -0.75 4.13 4.26 1a7mA6 VAL 8 HB 0.05 0.06 -0.22 -0.04 2.12 1.97 1a7mA6 VAL 8 HG13 0.09 0.04 0.00 -0.04 0.97 1.06 1a7mA6 VAL 8 HG23 0.12 -0.01 0.01 -0.04 0.95 1.03 1a7mA6 ASN 9 H -0.01 0.24 -0.20 -0.55 8.53 8.01 1a7mA6 ASN 9 HA 0.01 0.18 0.79 -0.75 4.76 4.98 1a7mA6 ASN 9 HB2 -0.00 0.05 0.19 -0.04 2.88 3.07 1a7mA6 ASN 9 HB3 0.00 -0.02 0.11 -0.04 2.79 2.84 1a7mA6 ASN 9 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1a7mA6 ASN 9 HD22 0.01 0.02 -0.00 -0.04 7.74 7.72 1a7mA6 ALA 10 H -0.13 0.46 -0.34 -0.55 8.40 7.84 1a7mA6 ALA 10 HA -0.07 0.22 0.73 -0.75 4.34 4.46 1a7mA6 ALA 10 HB3 -0.31 0.01 0.05 -0.04 1.41 1.12 1a7mA6 THR 11 H -0.00 0.22 -0.29 -0.55 8.28 7.66 1a7mA6 THR 11 HA 0.08 0.22 0.73 -0.75 4.39 4.67 1a7mA6 THR 11 HB 0.04 -0.06 0.03 -0.04 4.32 4.29 1a7mA6 THR 11 HG23 0.05 0.04 0.11 -0.04 1.22 1.38 1a7mA6 CYS 12 H 0.02 0.10 -0.29 -0.55 8.50 7.79 1a7mA6 CYS 12 HA 0.10 0.10 0.10 -0.75 4.58 4.12 1a7mA6 CYS 12 HB2 0.04 -0.17 -0.35 -0.04 2.97 2.45 1a7mA6 CYS 12 HB3 0.06 0.22 0.01 -0.04 2.97 3.22 1a7mA6 ALA 13 H 0.07 -0.19 -0.72 -0.55 8.40 7.02 1a7mA6 ALA 13 HA 0.12 0.27 0.88 -0.75 4.34 4.86 1a7mA6 ALA 13 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1a7mA6 ILE 14 H 0.03 0.04 0.04 -0.55 8.25 7.81 1a7mA6 ILE 14 HA -0.11 0.27 0.79 -0.75 4.18 4.37 1a7mA6 ILE 14 HB -0.03 0.04 0.14 -0.04 1.89 2.00 1a7mA6 ILE 14 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 1a7mA6 ILE 14 HG13 -0.00 0.03 -0.02 -0.04 1.21 1.18 1a7mA6 ILE 14 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 1a7mA6 ILE 14 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1a7mA6 ARG 15 H 0.03 -0.05 -0.31 -0.55 8.46 7.58 1a7mA6 ARG 15 HA -0.03 0.24 0.74 -0.75 4.34 4.53 1a7mA6 ARG 15 HB2 0.01 -0.11 -0.03 -0.04 1.90 1.72 1a7mA6 ARG 15 HB3 0.03 -0.13 0.06 -0.04 1.80 1.72 1a7mA6 ARG 15 HG2 -0.00 0.07 0.17 -0.04 1.67 1.87 1a7mA6 ARG 15 HG3 -0.01 0.16 0.13 -0.04 1.67 1.91 1a7mA6 ARG 15 HD2 -0.01 -0.26 0.10 -0.04 3.22 3.01 1a7mA6 ARG 15 HD3 0.02 0.18 0.13 -0.04 3.22 3.50 1a7mA6 HIS 16 H -0.37 0.05 -0.50 -0.55 8.41 7.05 1a7mA6 HIS 16 HA -0.04 0.34 1.00 -0.75 4.63 5.18 1a7mA6 HIS 16 HB2 -0.08 0.15 0.25 -0.04 3.26 3.55 1a7mA6 HIS 16 HB3 -0.03 -0.06 -0.20 -0.04 3.20 2.86 1a7mA6 HIS 16 HD2 0.00 -0.17 -0.52 -0.04 6.97 6.24 1a7mA6 HIS 16 HE1 0.03 -0.06 -0.03 -0.04 7.75 7.65 1a7mA6 PRO 17 HA 0.09 0.09 0.14 -0.51 4.44 4.25 1a7mA6 PRO 17 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 1a7mA6 PRO 17 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1a7mA6 PRO 17 HG2 0.00 0.02 -0.12 -0.04 2.03 1.89 1a7mA6 PRO 17 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 1a7mA6 PRO 17 HD2 -0.02 0.22 -0.22 -0.04 3.68 3.62 1a7mA6 PRO 17 HD3 -0.09 0.04 -0.21 -0.04 3.65 3.35 1a7mA6 CYS 18 H -0.04 0.18 -0.80 -0.55 8.50 7.29 1a7mA6 CYS 18 HA 0.06 -0.01 0.56 -0.75 4.58 4.44 1a7mA6 CYS 18 HB2 -0.04 0.12 0.01 -0.04 2.97 3.01 1a7mA6 CYS 18 HB3 -0.01 -0.07 -0.02 -0.04 2.97 2.82 1a7mA6 HIS 19 H 0.18 0.13 0.17 -0.55 8.41 8.35 1a7mA6 HIS 19 HA 0.01 0.24 0.68 -0.75 4.63 4.81 1a7mA6 HIS 19 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 1a7mA6 HIS 19 HB3 0.01 -0.12 0.14 -0.04 3.20 3.20 1a7mA6 HIS 19 HD2 0.03 -0.04 -0.03 -0.04 6.97 6.89 1a7mA6 HIS 19 HE1 0.01 -0.05 -0.09 -0.04 7.75 7.57 1a7mA6 GLY 20 H 0.14 0.19 0.06 -0.55 8.43 8.26 1a7mA6 GLY 20 HA2 0.05 0.04 0.41 -0.51 4.01 4.00 1a7mA6 GLY 20 HA3 0.05 0.08 0.49 -0.51 4.01 4.11 1a7mA6 ASN 21 H 0.03 0.50 0.04 -0.55 8.53 8.55 1a7mA6 ASN 21 HA 0.01 0.21 0.78 -0.75 4.76 5.00 1a7mA6 ASN 21 HB2 0.01 -0.03 0.06 -0.04 2.88 2.89 1a7mA6 ASN 21 HB3 0.01 -0.11 -0.14 -0.04 2.79 2.51 1a7mA6 ASN 21 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.88 1a7mA6 ASN 21 HD22 0.02 0.04 -0.10 -0.04 7.74 7.66 1a7mA6 LEU 22 H 0.00 0.16 0.06 -0.55 8.37 8.05 1a7mA6 LEU 22 HA -0.02 0.04 0.37 -0.75 4.35 3.99 1a7mA6 LEU 22 HB2 -0.03 0.07 -0.28 -0.04 1.64 1.37 1a7mA6 LEU 22 HB3 -0.04 0.07 0.12 -0.04 1.64 1.75 1a7mA6 LEU 22 HG -0.04 -0.08 0.03 -0.04 1.64 1.52 1a7mA6 LEU 22 HD13 -0.06 0.08 -0.05 -0.04 0.93 0.86 1a7mA6 LEU 22 HD23 -0.07 -0.00 -0.27 -0.04 0.89 0.50 1a7mA6 MET 23 H -0.02 0.61 0.40 -0.55 8.47 8.90 1a7mA6 MET 23 HA -0.05 0.06 0.37 -0.75 4.52 4.15 1a7mA6 MET 23 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 1a7mA6 MET 23 HB3 0.06 -0.04 0.03 -0.04 2.03 2.04 1a7mA6 MET 23 HG2 -0.01 0.01 0.06 -0.04 2.63 2.65 1a7mA6 MET 23 HG3 -0.03 -0.01 0.07 -0.04 2.56 2.54 1a7mA6 MET 23 HE3 -0.02 -0.02 0.06 -0.04 2.10 2.09 1a7mA6 ASN 24 H 0.03 0.22 -0.29 -0.55 8.53 7.94 1a7mA6 ASN 24 HA 0.11 0.11 0.47 -0.75 4.76 4.69 1a7mA6 ASN 24 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 1a7mA6 ASN 24 HB3 0.04 0.04 0.04 -0.04 2.79 2.88 1a7mA6 ASN 24 HD21 0.02 0.04 -0.00 -0.04 7.03 7.05 1a7mA6 ASN 24 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 1a7mA6 GLN 25 H 0.01 0.45 -0.91 -0.55 8.47 7.48 1a7mA6 GLN 25 HA 0.02 0.14 0.61 -0.75 4.36 4.38 1a7mA6 GLN 25 HB2 0.01 -0.05 0.05 -0.04 2.15 2.11 1a7mA6 GLN 25 HB3 -0.01 0.17 0.21 -0.04 2.02 2.35 1a7mA6 GLN 25 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.25 1a7mA6 GLN 25 HG3 -0.00 0.01 0.00 -0.04 2.39 2.36 1a7mA6 GLN 25 HE21 -0.01 -0.01 -0.18 -0.04 6.97 6.74 1a7mA6 GLN 25 HE22 -0.03 0.02 -0.10 -0.04 7.69 7.54 1a7mA6 ILE 26 H -0.05 0.46 0.11 -0.55 8.25 8.23 1a7mA6 ILE 26 HA -0.02 0.02 0.37 -0.75 4.18 3.80 1a7mA6 ILE 26 HB -0.42 -0.01 0.04 -0.04 1.89 1.46 1a7mA6 ILE 26 HG12 -0.26 0.10 0.16 -0.04 1.49 1.45 1a7mA6 ILE 26 HG13 -0.47 0.04 0.05 -0.04 1.21 0.79 1a7mA6 ILE 26 HG23 -0.17 0.01 0.09 -0.04 0.93 0.82 1a7mA6 ILE 26 HD13 -1.15 -0.01 -0.01 -0.04 0.88 -0.33 1a7mA6 LYS 27 H 0.16 0.19 -0.63 -0.55 8.42 7.59 1a7mA6 LYS 27 HA 0.40 0.09 0.40 -0.75 4.32 4.45 1a7mA6 LYS 27 HB2 0.32 -0.12 0.08 -0.04 1.87 2.11 1a7mA6 LYS 27 HB3 0.13 0.00 0.09 -0.04 1.79 1.96 1a7mA6 LYS 27 HG2 0.03 -0.07 -0.23 -0.04 1.46 1.15 1a7mA6 LYS 27 HG3 -0.03 0.24 0.03 -0.04 1.46 1.65 1a7mA6 LYS 27 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 1a7mA6 LYS 27 HD3 0.06 -0.17 -0.05 -0.04 1.68 1.48 1a7mA6 LYS 27 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1a7mA6 LYS 27 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 1a7mA6 ASN 28 H 0.09 0.33 -0.22 -0.55 8.53 8.18 1a7mA6 ASN 28 HA 0.03 0.02 0.39 -0.75 4.76 4.44 1a7mA6 ASN 28 HB2 0.04 0.16 0.29 -0.04 2.88 3.32 1a7mA6 ASN 28 HB3 0.03 -0.06 0.04 -0.04 2.79 2.75 1a7mA6 ASN 28 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1a7mA6 ASN 28 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 1a7mA6 GLN 29 H 0.06 0.47 -0.47 -0.55 8.47 7.99 1a7mA6 GLN 29 HA 0.03 0.10 0.69 -0.75 4.36 4.42 1a7mA6 GLN 29 HB2 0.03 0.02 0.08 -0.04 2.15 2.25 1a7mA6 GLN 29 HB3 0.03 -0.03 -0.07 -0.04 2.02 1.90 1a7mA6 GLN 29 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.31 1a7mA6 GLN 29 HG3 0.02 0.05 -0.11 -0.04 2.39 2.31 1a7mA6 GLN 29 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 1a7mA6 GLN 29 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1a7mA6 LEU 30 H 0.09 0.67 0.07 -0.55 8.37 8.66 1a7mA6 LEU 30 HA 0.05 -0.04 0.34 -0.75 4.35 3.95 1a7mA6 LEU 30 HB2 0.28 0.33 0.23 -0.04 1.64 2.44 1a7mA6 LEU 30 HB3 0.06 0.08 0.14 -0.04 1.64 1.87 1a7mA6 LEU 30 HG 0.05 -0.01 -0.18 -0.04 1.64 1.46 1a7mA6 LEU 30 HD13 -0.09 -0.04 -0.01 -0.04 0.93 0.75 1a7mA6 LEU 30 HD23 0.16 -0.01 -0.01 -0.04 0.89 1.00 1a7mA6 ALA 31 H 0.03 0.52 -0.43 -0.55 8.40 7.97 1a7mA6 ALA 31 HA -0.02 -0.03 0.41 -0.75 4.34 3.95 1a7mA6 ALA 31 HB3 0.00 0.07 0.06 -0.04 1.41 1.51 1a7mA6 GLN 32 H 0.02 0.55 -0.13 -0.55 8.47 8.37 1a7mA6 GLN 32 HA 0.02 -0.03 0.37 -0.75 4.36 3.97 1a7mA6 GLN 32 HB2 0.03 0.11 0.04 -0.04 2.15 2.29 1a7mA6 GLN 32 HB3 0.02 -0.08 0.08 -0.04 2.02 2.01 1a7mA6 GLN 32 HG2 0.02 -0.08 0.10 -0.04 2.40 2.40 1a7mA6 GLN 32 HG3 0.02 0.21 0.25 -0.04 2.39 2.83 1a7mA6 GLN 32 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1a7mA6 GLN 32 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1a7mA6 LEU 33 H 0.03 0.47 -0.76 -0.55 8.37 7.56 1a7mA6 LEU 33 HA 0.10 0.05 0.71 -0.75 4.35 4.46 1a7mA6 LEU 33 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 1a7mA6 LEU 33 HB3 0.18 -0.07 0.04 -0.04 1.64 1.75 1a7mA6 LEU 33 HG 0.04 0.16 -0.15 -0.04 1.64 1.65 1a7mA6 LEU 33 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 1a7mA6 LEU 33 HD23 0.05 -0.01 -0.39 -0.04 0.89 0.50 1a7mA6 ASN 34 H -0.01 0.63 0.21 -0.55 8.53 8.82 1a7mA6 ASN 34 HA -0.07 -0.01 0.36 -0.75 4.76 4.28 1a7mA6 ASN 34 HB2 -0.06 0.00 0.06 -0.04 2.88 2.84 1a7mA6 ASN 34 HB3 -0.02 0.13 0.28 -0.04 2.79 3.14 1a7mA6 ASN 34 HD21 -0.04 -0.07 0.02 -0.04 7.03 6.90 1a7mA6 ASN 34 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 1a7mA6 GLY 35 H 0.02 0.68 -0.10 -0.55 8.43 8.48 1a7mA6 GLY 35 HA2 0.03 0.02 0.32 -0.51 4.01 3.86 1a7mA6 GLY 35 HA3 0.03 0.10 0.22 -0.51 4.01 3.84 1a7mA6 SER 36 H 0.08 0.27 -0.57 -0.55 8.46 7.69 1a7mA6 SER 36 HA 0.07 -0.13 0.60 -0.75 4.49 4.28 1a7mA6 SER 36 HB2 0.05 -0.11 0.09 -0.04 3.95 3.95 1a7mA6 SER 36 HB3 0.06 0.13 0.15 -0.04 3.93 4.23 1a7mA6 ALA 37 H 0.18 0.76 -0.06 -0.55 8.40 8.74 1a7mA6 ALA 37 HA 0.39 -0.05 0.37 -0.75 4.34 4.30 1a7mA6 ALA 37 HB3 0.10 0.02 0.07 -0.04 1.41 1.57 1a7mA6 ASN 38 H 0.12 0.36 -0.42 -0.55 8.53 8.04 1a7mA6 ASN 38 HA 0.23 0.13 0.68 -0.75 4.76 5.05 1a7mA6 ASN 38 HB2 0.08 0.02 0.03 -0.04 2.88 2.97 1a7mA6 ASN 38 HB3 0.07 0.07 0.11 -0.04 2.79 3.00 1a7mA6 ASN 38 HD21 0.12 -0.04 -0.02 -0.04 7.03 7.05 1a7mA6 ASN 38 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.70 1a7mA6 ALA 39 H 0.08 0.59 0.13 -0.55 8.40 8.66 1a7mA6 ALA 39 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1a7mA6 ALA 39 HB3 0.03 -0.02 0.11 -0.04 1.41 1.48 1a7mA6 LEU 40 H 0.07 0.12 0.23 -0.55 8.37 8.24 1a7mA6 LEU 40 HA 0.04 0.01 0.38 -0.75 4.35 4.03 1a7mA6 LEU 40 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 1a7mA6 LEU 40 HB3 0.03 0.13 0.07 -0.04 1.64 1.82 1a7mA6 LEU 40 HG -0.07 -0.03 -0.10 -0.04 1.64 1.41 1a7mA6 LEU 40 HD13 -0.18 0.01 -0.19 -0.04 0.93 0.54 1a7mA6 LEU 40 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 1a7mA6 PHE 41 H 0.19 0.53 -0.21 -0.55 8.34 8.30 1a7mA6 PHE 41 HA 0.20 -0.07 0.32 -0.75 4.62 4.32 1a7mA6 PHE 41 HB2 0.08 0.05 0.16 -0.04 3.15 3.39 1a7mA6 PHE 41 HB3 0.10 0.14 0.05 -0.04 3.06 3.31 1a7mA6 PHE 41 HD2 0.28 -0.02 0.08 -0.04 7.28 7.58 1a7mA6 PHE 41 HE2 0.14 -0.07 0.03 -0.04 7.38 7.44 1a7mA6 PHE 41 HZ -0.13 -0.00 0.03 -0.04 7.32 7.18 1a7mA6 ILE 42 H -0.00 0.52 -0.34 -0.55 8.25 7.88 1a7mA6 ILE 42 HA -1.48 -0.03 0.49 -0.75 4.18 2.40 1a7mA6 ILE 42 HB -0.15 0.18 0.26 -0.04 1.89 2.14 1a7mA6 ILE 42 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 1a7mA6 ILE 42 HG13 -0.10 -0.08 0.05 -0.04 1.21 1.04 1a7mA6 ILE 42 HG23 -0.29 -0.03 -0.07 -0.04 0.93 0.49 1a7mA6 ILE 42 HD13 -0.08 -0.00 -0.00 -0.04 0.88 0.75 1a7mA6 SER 43 H -0.14 0.77 0.08 -0.55 8.46 8.62 1a7mA6 SER 43 HA -0.17 -0.04 0.33 -0.75 4.49 3.86 1a7mA6 SER 43 HB2 -0.07 0.01 0.11 -0.04 3.95 3.97 1a7mA6 SER 43 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1a7mA6 TYR 44 H -0.02 0.42 -0.89 -0.55 8.29 7.25 1a7mA6 TYR 44 HA -0.01 0.05 0.73 -0.75 4.56 4.57 1a7mA6 TYR 44 HB2 0.03 -0.08 -0.11 -0.04 3.06 2.86 1a7mA6 TYR 44 HB3 0.06 0.16 -0.15 -0.04 2.98 3.00 1a7mA6 TYR 44 HD2 0.23 0.06 0.02 -0.04 7.15 7.42 1a7mA6 TYR 44 HE2 0.26 -0.04 -0.05 -0.04 6.85 6.98 1a7mA6 TYR 45 H -0.01 0.78 0.22 -0.55 8.29 8.73 1a7mA6 TYR 45 HA -0.44 0.01 0.40 -0.75 4.56 3.78 1a7mA6 TYR 45 HB2 0.00 -0.10 0.05 -0.04 3.06 2.98 1a7mA6 TYR 45 HB3 -0.12 0.12 0.19 -0.04 2.98 3.13 1a7mA6 TYR 45 HD2 -1.29 -0.01 -0.50 -0.04 7.15 5.32 1a7mA6 TYR 45 HE2 -0.29 -0.03 -0.04 -0.04 6.85 6.44 1a7mA6 THR 46 H -0.50 0.60 -0.22 -0.55 8.28 7.61 1a7mA6 THR 46 HA 0.08 -0.08 0.35 -0.75 4.39 3.98 1a7mA6 THR 46 HB -0.12 -0.07 -0.06 -0.04 4.32 4.03 1a7mA6 THR 46 HG23 -0.46 -0.01 0.00 -0.04 1.22 0.72 1a7mA6 ALA 47 H -0.15 0.47 -0.50 -0.55 8.40 7.68 1a7mA6 ALA 47 HA -0.08 0.00 0.48 -0.75 4.34 3.99 1a7mA6 ALA 47 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 1a7mA6 GLN 48 H -0.20 0.27 -0.19 -0.55 8.47 7.81 1a7mA6 GLN 48 HA -0.23 -0.02 0.40 -0.75 4.36 3.75 1a7mA6 GLN 48 HB2 -0.60 0.18 0.16 -0.04 2.15 1.85 1a7mA6 GLN 48 HB3 -0.98 0.02 -0.10 -0.04 2.02 0.93 1a7mA6 GLN 48 HG2 -0.41 -0.13 -0.17 -0.04 2.40 1.65 1a7mA6 GLN 48 HG3 -0.27 -0.02 0.16 -0.04 2.39 2.21 1a7mA6 GLN 48 HE21 -0.18 -0.03 -0.12 -0.04 6.97 6.60 1a7mA6 GLN 48 HE22 -0.27 0.02 -0.07 -0.04 7.69 7.33 1a7mA6 GLY 49 H -0.17 0.16 -0.31 -0.55 8.43 7.57 1a7mA6 GLY 49 HA2 -0.09 -0.02 0.28 -0.51 4.01 3.68 1a7mA6 GLY 49 HA3 -0.15 0.20 0.75 -0.51 4.01 4.30 1a7mA6 GLU 50 H -0.05 0.10 0.13 -0.55 8.60 8.23 1a7mA6 GLU 50 HA 0.08 0.08 0.70 -0.75 4.29 4.39 1a7mA6 GLU 50 HB2 0.04 -0.09 0.17 -0.04 2.09 2.17 1a7mA6 GLU 50 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 1a7mA6 GLU 50 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 1a7mA6 GLU 50 HG3 -0.02 0.02 0.11 -0.04 2.34 2.41 1a7mA6 PRO 51 HA 0.07 -0.01 0.28 -0.51 4.44 4.27 1a7mA6 PRO 51 HB2 0.15 0.01 0.12 -0.04 2.28 2.51 1a7mA6 PRO 51 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1a7mA6 PRO 51 HG2 0.11 0.02 0.07 -0.04 2.03 2.19 1a7mA6 PRO 51 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1a7mA6 PRO 51 HD2 -0.16 0.18 0.20 -0.04 3.68 3.86 1a7mA6 PRO 51 HD3 -0.06 0.07 0.17 -0.04 3.65 3.78 1a7mA6 PHE 52 H 0.16 0.06 0.18 -0.55 8.34 8.18 1a7mA6 PHE 52 HA -0.07 0.17 0.78 -0.75 4.62 4.74 1a7mA6 PHE 52 HB2 -0.03 0.26 -0.01 -0.04 3.15 3.33 1a7mA6 PHE 52 HB3 -0.08 0.05 -0.06 -0.04 3.06 2.93 1a7mA6 PHE 52 HD2 0.02 0.09 -0.20 -0.04 7.28 7.16 1a7mA6 PHE 52 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 1a7mA6 PHE 52 HZ 0.10 -0.10 -0.24 -0.04 7.32 7.04 1a7mA6 PRO 53 HA -0.10 0.13 0.26 -0.51 4.44 4.22 1a7mA6 PRO 53 HB2 0.09 0.07 0.00 -0.04 2.28 2.40 1a7mA6 PRO 53 HB3 0.25 0.10 0.10 -0.04 2.02 2.43 1a7mA6 PRO 53 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 1a7mA6 PRO 53 HG3 0.09 0.14 0.04 -0.04 2.03 2.26 1a7mA6 PRO 53 HD2 0.15 -0.17 0.18 -0.04 3.68 3.80 1a7mA6 PRO 53 HD3 0.25 0.32 0.04 -0.04 3.65 4.22 1a7mA6 ASN 54 H -0.00 -0.19 -1.24 -0.55 8.53 6.56 1a7mA6 ASN 54 HA -0.01 0.23 0.78 -0.75 4.76 5.00 1a7mA6 ASN 54 HB2 0.02 0.03 -0.09 -0.04 2.88 2.79 1a7mA6 ASN 54 HB3 0.02 -0.06 -0.09 -0.04 2.79 2.62 1a7mA6 ASN 54 HD21 0.02 -0.02 -0.25 -0.04 7.03 6.73 1a7mA6 ASN 54 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1a7mA6 ASN 55 H -0.03 0.14 -0.16 -0.55 8.53 7.93 1a7mA6 ASN 55 HA -0.02 0.21 0.84 -0.75 4.76 5.03 1a7mA6 ASN 55 HB2 0.08 0.28 -0.09 -0.04 2.88 3.10 1a7mA6 ASN 55 HB3 0.04 -0.04 0.13 -0.04 2.79 2.89 1a7mA6 ASN 55 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 1a7mA6 ASN 55 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1a7mA6 LEU 56 H -0.18 0.45 -0.02 -0.55 8.37 8.07 1a7mA6 LEU 56 HA -0.40 0.00 0.32 -0.75 4.35 3.52 1a7mA6 LEU 56 HB2 -0.45 0.05 -0.02 -0.04 1.64 1.18 1a7mA6 LEU 56 HB3 -0.72 0.09 -0.10 -0.04 1.64 0.87 1a7mA6 LEU 56 HG -0.15 -0.12 -0.18 -0.04 1.64 1.15 1a7mA6 LEU 56 HD13 0.16 0.03 -0.42 -0.04 0.93 0.65 1a7mA6 LEU 56 HD23 -0.45 0.00 -0.10 -0.04 0.89 0.31 1a7mA6 ASP 57 H -0.08 0.08 -0.62 -0.55 8.40 7.23 1a7mA6 ASP 57 HA -0.02 0.17 0.20 -0.75 4.63 4.22 1a7mA6 ASP 57 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.70 1a7mA6 ASP 57 HB3 -0.03 -0.01 -0.04 -0.04 2.70 2.58 1a7mA6 LYS 58 H -0.05 0.27 -0.33 -0.55 8.42 7.75 1a7mA6 LYS 58 HA -0.04 0.19 0.78 -0.75 4.32 4.50 1a7mA6 LYS 58 HB2 -0.03 0.01 0.06 -0.04 1.87 1.88 1a7mA6 LYS 58 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1a7mA6 LYS 58 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.28 1a7mA6 LYS 58 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1a7mA6 LYS 58 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1a7mA6 LYS 58 HD3 -0.03 -0.00 0.06 -0.04 1.68 1.67 1a7mA6 LYS 58 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1a7mA6 LYS 58 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1a7mA6 LEU 59 H -0.08 0.49 0.04 -0.55 8.37 8.27 1a7mA6 LEU 59 HA -0.04 0.13 0.76 -0.75 4.35 4.45 1a7mA6 LEU 59 HB2 -0.14 0.04 -0.03 -0.04 1.64 1.46 1a7mA6 LEU 59 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 1a7mA6 LEU 59 HG 0.18 -0.08 -0.02 -0.04 1.64 1.69 1a7mA6 LEU 59 HD13 -0.08 0.01 -0.23 -0.04 0.93 0.59 1a7mA6 LEU 59 HD23 0.23 0.06 0.02 -0.04 0.89 1.16 1a7mA6 CYS 60 H -0.11 0.39 -0.16 -0.55 8.50 8.08 1a7mA6 CYS 60 HA -0.05 0.01 0.25 -0.75 4.58 4.03 1a7mA6 CYS 60 HB2 0.01 -0.01 0.16 -0.04 2.97 3.08 1a7mA6 CYS 60 HB3 0.26 0.03 0.12 -0.04 2.97 3.34 1a7mA6 GLY 61 H -0.07 0.03 -0.18 -0.55 8.43 7.67 1a7mA6 GLY 61 HA2 -0.13 0.12 0.77 -0.51 4.01 4.26 1a7mA6 GLY 61 HA3 -0.05 0.00 0.34 -0.51 4.01 3.79 1a7mA6 PRO 62 HA -0.03 0.07 0.38 -0.51 4.44 4.36 1a7mA6 PRO 62 HB2 -0.01 -0.11 -0.11 -0.04 2.28 2.02 1a7mA6 PRO 62 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1a7mA6 PRO 62 HG2 -0.12 0.07 -0.26 -0.04 2.03 1.68 1a7mA6 PRO 62 HG3 -0.04 -0.04 -0.14 -0.04 2.03 1.76 1a7mA6 PRO 62 HD2 -0.13 0.18 -0.09 -0.04 3.68 3.61 1a7mA6 PRO 62 HD3 -0.06 -0.05 0.02 -0.04 3.65 3.53 1a7mA6 ASN 63 H 0.01 -0.14 0.07 -0.55 8.53 7.92 1a7mA6 ASN 63 HA -0.03 0.23 0.68 -0.75 4.76 4.89 1a7mA6 ASN 63 HB2 0.05 0.03 -0.00 -0.04 2.88 2.92 1a7mA6 ASN 63 HB3 0.01 0.13 -0.09 -0.04 2.79 2.80 1a7mA6 ASN 63 HD21 0.04 0.06 -0.03 -0.04 7.03 7.06 1a7mA6 ASN 63 HD22 0.03 -0.03 0.02 -0.04 7.74 7.73 1a7mA6 VAL 64 H 0.09 -0.11 0.13 -0.55 8.24 7.80 1a7mA6 VAL 64 HA 0.40 0.27 0.72 -0.75 4.13 4.77 1a7mA6 VAL 64 HB 0.08 -0.16 0.19 -0.04 2.12 2.19 1a7mA6 VAL 64 HG13 0.05 0.07 -0.01 -0.04 0.97 1.03 1a7mA6 VAL 64 HG23 0.10 -0.00 -0.14 -0.04 0.95 0.87 1a7mA6 THR 65 H 0.08 0.01 0.17 -0.55 8.28 7.98 1a7mA6 THR 65 HA 0.05 0.04 0.35 -0.75 4.39 4.07 1a7mA6 THR 65 HB 0.04 -0.03 0.03 -0.04 4.32 4.33 1a7mA6 THR 65 HG23 0.11 -0.00 -0.28 -0.04 1.22 1.01 1a7mA6 ASP 66 H 0.08 0.08 0.15 -0.55 8.40 8.17 1a7mA6 ASP 66 HA 0.01 0.19 0.73 -0.75 4.63 4.81 1a7mA6 ASP 66 HB2 0.04 -0.09 0.10 -0.04 2.71 2.72 1a7mA6 ASP 66 HB3 0.03 0.05 0.16 -0.04 2.70 2.89 1a7mA6 PHE 67 H 0.18 0.43 -0.37 -0.55 8.34 8.03 1a7mA6 PHE 67 HA -0.30 0.11 0.72 -0.75 4.62 4.40 1a7mA6 PHE 67 HB2 0.12 -0.09 -0.01 -0.04 3.15 3.13 1a7mA6 PHE 67 HB3 0.04 0.04 0.00 -0.04 3.06 3.10 1a7mA6 PHE 67 HD2 0.19 -0.03 -0.08 -0.04 7.28 7.32 1a7mA6 PHE 67 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.43 1a7mA6 PHE 67 HZ 0.11 -0.17 -0.02 -0.04 7.32 7.20 1a7mA6 PRO 68 HA -0.31 0.13 0.59 -0.51 4.44 4.34 1a7mA6 PRO 68 HB2 -0.24 0.05 0.02 -0.04 2.28 2.07 1a7mA6 PRO 68 HB3 -0.23 -0.00 0.05 -0.04 2.02 1.80 1a7mA6 PRO 68 HG2 -0.38 0.02 0.12 -0.04 2.03 1.75 1a7mA6 PRO 68 HG3 -0.24 0.01 0.05 -0.04 2.03 1.82 1a7mA6 PRO 68 HD2 -0.60 0.04 0.22 -0.04 3.68 3.30 1a7mA6 PRO 68 HD3 -0.50 0.17 0.18 -0.04 3.65 3.46 1a7mA6 PRO 69 HA 0.03 0.16 0.32 -0.51 4.44 4.44 1a7mA6 PRO 69 HB2 0.11 0.00 -0.07 -0.04 2.28 2.29 1a7mA6 PRO 69 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 1a7mA6 PRO 69 HG2 0.06 -0.02 0.00 -0.04 2.03 2.03 1a7mA6 PRO 69 HG3 0.02 0.01 0.04 -0.04 2.03 2.05 1a7mA6 PRO 69 HD2 -0.12 0.05 0.19 -0.04 3.68 3.76 1a7mA6 PRO 69 HD3 -0.11 0.22 0.23 -0.04 3.65 3.95 1a7mA6 PHE 70 H 0.27 0.22 0.11 -0.55 8.34 8.38 1a7mA6 PHE 70 HA -0.12 0.11 0.79 -0.75 4.62 4.65 1a7mA6 PHE 70 HB2 0.09 0.09 -0.07 -0.04 3.15 3.21 1a7mA6 PHE 70 HB3 0.07 0.04 0.13 -0.04 3.06 3.26 1a7mA6 PHE 70 HD2 0.03 -0.02 -0.32 -0.04 7.28 6.93 1a7mA6 PHE 70 HE2 0.06 0.00 0.02 -0.04 7.38 7.42 1a7mA6 PHE 70 HZ 0.11 -0.08 0.06 -0.04 7.32 7.38 1a7mA6 HIS 71 H -0.62 0.18 -0.07 -0.55 8.41 7.36 1a7mA6 HIS 71 HA 0.12 0.24 0.84 -0.75 4.63 5.07 1a7mA6 HIS 71 HB2 0.02 0.03 0.03 -0.04 3.26 3.30 1a7mA6 HIS 71 HB3 0.03 0.05 -0.18 -0.04 3.20 3.05 1a7mA6 HIS 71 HD2 -0.04 0.07 -0.14 -0.04 6.97 6.81 1a7mA6 HIS 71 HE1 -0.06 -0.02 0.02 -0.04 7.75 7.65 1a7mA6 ALA 72 H 0.29 0.27 -0.17 -0.55 8.40 8.25 1a7mA6 ALA 72 HA 0.05 -0.06 0.29 -0.75 4.34 3.86 1a7mA6 ALA 72 HB3 0.15 0.05 0.14 -0.04 1.41 1.72 1a7mA6 ASN 73 H -0.03 0.06 0.14 -0.55 8.53 8.16 1a7mA6 ASN 73 HA 0.07 0.22 0.81 -0.75 4.76 5.11 1a7mA6 ASN 73 HB2 0.11 -0.05 0.21 -0.04 2.88 3.12 1a7mA6 ASN 73 HB3 0.06 -0.04 0.25 -0.04 2.79 3.03 1a7mA6 ASN 73 HD21 0.04 -0.04 0.05 -0.04 7.03 7.03 1a7mA6 ASN 73 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1a7mA6 GLY 74 H 0.05 0.52 -0.95 -0.55 8.43 7.51 1a7mA6 GLY 74 HA2 0.04 0.06 0.16 -0.51 4.01 3.75 1a7mA6 GLY 74 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 1a7mA6 THR 75 H 0.02 0.03 -0.49 -0.55 8.28 7.29 1a7mA6 THR 75 HA 0.02 0.17 0.96 -0.75 4.39 4.78 1a7mA6 THR 75 HB 0.01 -0.41 0.03 -0.04 4.32 3.90 1a7mA6 THR 75 HG23 0.03 0.06 0.03 -0.04 1.22 1.30 1a7mA6 GLU 76 H 0.00 0.30 0.09 -0.55 8.60 8.44 1a7mA6 GLU 76 HA 0.04 0.12 0.32 -0.75 4.29 4.01 1a7mA6 GLU 76 HB2 -0.09 -0.08 0.12 -0.04 2.09 1.99 1a7mA6 GLU 76 HB3 -0.03 0.06 0.04 -0.04 1.99 2.01 1a7mA6 GLU 76 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 1a7mA6 GLU 76 HG3 -0.01 0.00 0.15 -0.04 2.34 2.44 1a7mA6 LYS 77 H -0.11 0.12 -0.10 -0.55 8.42 7.77 1a7mA6 LYS 77 HA -0.17 0.10 0.35 -0.75 4.32 3.85 1a7mA6 LYS 77 HB2 -0.05 -0.03 0.01 -0.04 1.87 1.76 1a7mA6 LYS 77 HB3 -0.26 0.10 -0.08 -0.04 1.79 1.50 1a7mA6 LYS 77 HG2 -2.01 0.07 -0.07 -0.04 1.46 -0.59 1a7mA6 LYS 77 HG3 -0.51 0.00 -0.04 -0.04 1.46 0.87 1a7mA6 LYS 77 HD2 -0.16 -0.16 0.07 -0.04 1.69 1.40 1a7mA6 LYS 77 HD3 -0.10 0.05 0.00 -0.04 1.68 1.58 1a7mA6 LYS 77 HE2 -0.33 0.07 -0.02 -0.04 2.99 2.67 1a7mA6 LYS 77 HE3 -0.27 0.02 -0.01 -0.04 2.99 2.69 1a7mA6 ALA 78 H -0.01 0.01 -0.35 -0.55 8.40 7.50 1a7mA6 ALA 78 HA -0.06 0.08 0.37 -0.75 4.34 3.98 1a7mA6 ALA 78 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 1a7mA6 LYS 79 H -0.01 0.71 -0.14 -0.55 8.42 8.42 1a7mA6 LYS 79 HA -0.10 -0.05 0.25 -0.75 4.32 3.66 1a7mA6 LYS 79 HB2 0.22 0.23 0.10 -0.04 1.87 2.38 1a7mA6 LYS 79 HB3 0.50 -0.04 -0.09 -0.04 1.79 2.11 1a7mA6 LYS 79 HG2 0.21 -0.10 0.00 -0.04 1.46 1.54 1a7mA6 LYS 79 HG3 0.06 0.05 -0.02 -0.04 1.46 1.51 1a7mA6 LYS 79 HD2 0.12 0.08 -0.03 -0.04 1.69 1.82 1a7mA6 LYS 79 HD3 0.09 -0.14 -0.10 -0.04 1.68 1.49 1a7mA6 LYS 79 HE2 0.08 -0.18 -0.41 -0.04 2.99 2.44 1a7mA6 LYS 79 HE3 0.17 -0.05 -0.16 -0.04 2.99 2.91 1a7mA6 LEU 80 H 0.09 0.53 -0.19 -0.55 8.37 8.25 1a7mA6 LEU 80 HA 0.07 -0.04 0.42 -0.75 4.35 4.05 1a7mA6 LEU 80 HB2 -0.05 0.09 0.17 -0.04 1.64 1.81 1a7mA6 LEU 80 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.55 1a7mA6 LEU 80 HG -0.22 -0.05 0.03 -0.04 1.64 1.36 1a7mA6 LEU 80 HD13 0.08 0.04 -0.03 -0.04 0.93 0.97 1a7mA6 LEU 80 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1a7mA6 VAL 81 H -0.01 0.79 -0.01 -0.55 8.24 8.46 1a7mA6 VAL 81 HA -0.02 -0.00 0.41 -0.75 4.13 3.76 1a7mA6 VAL 81 HB -0.05 0.00 0.20 -0.04 2.12 2.24 1a7mA6 VAL 81 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1a7mA6 VAL 81 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.95 1a7mA6 GLU 82 H -0.10 0.84 -0.00 -0.55 8.60 8.79 1a7mA6 GLU 82 HA -0.06 0.03 0.38 -0.75 4.29 3.88 1a7mA6 GLU 82 HB2 -1.01 0.07 0.08 -0.04 2.09 1.19 1a7mA6 GLU 82 HB3 -0.71 -0.00 -0.02 -0.04 1.99 1.21 1a7mA6 GLU 82 HG2 -0.47 0.04 0.00 -0.04 2.34 1.87 1a7mA6 GLU 82 HG3 -0.39 0.12 -0.05 -0.04 2.34 1.98 1a7mA6 LEU 83 H 0.38 0.57 -0.21 -0.55 8.37 8.57 1a7mA6 LEU 83 HA 0.40 -0.03 0.33 -0.75 4.35 4.30 1a7mA6 LEU 83 HB2 0.58 -0.02 0.10 -0.04 1.64 2.26 1a7mA6 LEU 83 HB3 0.31 0.19 0.28 -0.04 1.64 2.38 1a7mA6 LEU 83 HG 0.14 0.00 -0.28 -0.04 1.64 1.46 1a7mA6 LEU 83 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 1a7mA6 LEU 83 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 1a7mA6 TYR 84 H 0.28 0.72 0.06 -0.55 8.29 8.81 1a7mA6 TYR 84 HA 0.05 -0.08 0.32 -0.75 4.56 4.09 1a7mA6 TYR 84 HB2 0.01 0.11 0.20 -0.04 3.06 3.34 1a7mA6 TYR 84 HB3 0.04 0.19 0.28 -0.04 2.98 3.44 1a7mA6 TYR 84 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1a7mA6 TYR 84 HE2 0.01 0.09 -0.01 -0.04 6.85 6.89 1a7mA6 ARG 85 H 0.34 0.66 -0.09 -0.55 8.46 8.81 1a7mA6 ARG 85 HA 0.17 -0.03 0.48 -0.75 4.34 4.21 1a7mA6 ARG 85 HB2 0.10 0.12 0.21 -0.04 1.90 2.29 1a7mA6 ARG 85 HB3 0.08 -0.03 0.03 -0.04 1.80 1.84 1a7mA6 ARG 85 HG2 0.19 -0.02 0.10 -0.04 1.67 1.90 1a7mA6 ARG 85 HG3 0.10 0.04 0.06 -0.04 1.67 1.83 1a7mA6 ARG 85 HD2 0.03 0.02 0.05 -0.04 3.22 3.29 1a7mA6 ARG 85 HD3 0.00 -0.03 0.04 -0.04 3.22 3.19 1a7mA6 MET 86 H 0.19 0.59 0.03 -0.55 8.47 8.74 1a7mA6 MET 86 HA 0.52 -0.03 0.43 -0.75 4.52 4.68 1a7mA6 MET 86 HB2 0.31 0.25 0.31 -0.04 2.15 2.98 1a7mA6 MET 86 HB3 0.46 -0.17 0.01 -0.04 2.03 2.29 1a7mA6 MET 86 HG2 0.04 -0.02 0.10 -0.04 2.63 2.72 1a7mA6 MET 86 HG3 0.07 0.02 0.14 -0.04 2.56 2.75 1a7mA6 MET 86 HE3 -0.08 -0.02 -0.26 -0.04 2.10 1.71 1a7mA6 VAL 87 H 0.15 0.80 -0.22 -0.55 8.24 8.41 1a7mA6 VAL 87 HA 0.05 0.02 0.61 -0.75 4.13 4.06 1a7mA6 VAL 87 HB 0.09 -0.02 -0.07 -0.04 2.12 2.08 1a7mA6 VAL 87 HG13 -0.02 0.06 -0.38 -0.04 0.97 0.59 1a7mA6 VAL 87 HG23 0.03 -0.03 0.02 -0.04 0.95 0.93 1a7mA6 ALA 88 H 0.03 0.52 -0.21 -0.55 8.40 8.19 1a7mA6 ALA 88 HA -0.12 -0.00 0.59 -0.75 4.34 4.05 1a7mA6 ALA 88 HB3 -0.15 0.01 0.16 -0.04 1.41 1.39 1a7mA6 TYR 89 H 0.23 0.76 0.22 -0.55 8.29 8.95 1a7mA6 TYR 89 HA 0.02 -0.00 0.39 -0.75 4.56 4.21 1a7mA6 TYR 89 HB2 0.04 -0.11 0.13 -0.04 3.06 3.09 1a7mA6 TYR 89 HB3 0.04 0.13 0.16 -0.04 2.98 3.27 1a7mA6 TYR 89 HD2 0.09 0.04 0.04 -0.04 7.15 7.28 1a7mA6 TYR 89 HE2 0.25 -0.02 0.08 -0.04 6.85 7.12 1a7mA6 LEU 90 H -0.51 0.35 -0.45 -0.55 8.37 7.21 1a7mA6 LEU 90 HA -0.72 -0.02 0.42 -0.75 4.35 3.28 1a7mA6 LEU 90 HB2 -0.47 0.16 0.20 -0.04 1.64 1.49 1a7mA6 LEU 90 HB3 -0.14 -0.03 0.24 -0.04 1.64 1.67 1a7mA6 LEU 90 HG -0.23 -0.14 -0.06 -0.04 1.64 1.17 1a7mA6 LEU 90 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1a7mA6 LEU 90 HD23 0.04 0.00 -0.14 -0.04 0.89 0.76 1a7mA6 SER 91 H -0.13 0.57 -0.31 -0.55 8.46 8.05 1a7mA6 SER 91 HA -0.08 -0.09 0.34 -0.75 4.49 3.90 1a7mA6 SER 91 HB2 -0.07 0.17 0.23 -0.04 3.95 4.24 1a7mA6 SER 91 HB3 -0.05 -0.11 0.02 -0.04 3.93 3.75 1a7mA6 ALA 92 H -0.08 0.53 -0.41 -0.55 8.40 7.90 1a7mA6 ALA 92 HA -0.03 -0.03 0.40 -0.75 4.34 3.93 1a7mA6 ALA 92 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1a7mA6 SER 93 H -0.11 0.64 0.03 -0.55 8.46 8.47 1a7mA6 SER 93 HA -0.02 -0.05 0.33 -0.75 4.49 4.00 1a7mA6 SER 93 HB2 -0.20 0.04 0.24 -0.04 3.95 3.99 1a7mA6 SER 93 HB3 -0.07 -0.06 0.07 -0.04 3.93 3.83 1a7mA6 LEU 94 H -0.14 0.68 -0.13 -0.55 8.37 8.23 1a7mA6 LEU 94 HA -0.15 -0.08 0.35 -0.75 4.35 3.72 1a7mA6 LEU 94 HB2 -0.12 0.17 0.07 -0.04 1.64 1.72 1a7mA6 LEU 94 HB3 -0.11 -0.08 -0.11 -0.04 1.64 1.29 1a7mA6 LEU 94 HG -0.29 -0.05 -0.01 -0.04 1.64 1.25 1a7mA6 LEU 94 HD13 -0.26 -0.01 -0.13 -0.04 0.93 0.50 1a7mA6 LEU 94 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.55 1a7mA6 THR 95 H -0.07 0.70 -0.14 -0.55 8.28 8.22 1a7mA6 THR 95 HA -0.05 -0.09 0.37 -0.75 4.39 3.87 1a7mA6 THR 95 HB -0.03 0.16 0.25 -0.04 4.32 4.65 1a7mA6 THR 95 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.04 1a7mA6 ASN 96 H -0.02 0.63 -0.14 -0.55 8.53 8.44 1a7mA6 ASN 96 HA -0.01 -0.03 0.37 -0.75 4.76 4.33 1a7mA6 ASN 96 HB2 0.01 0.18 0.16 -0.04 2.88 3.19 1a7mA6 ASN 96 HB3 0.01 -0.07 -0.01 -0.04 2.79 2.68 1a7mA6 ASN 96 HD21 0.05 -0.03 -0.02 -0.04 7.03 6.99 1a7mA6 ASN 96 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.70 1a7mA6 ILE 97 H -0.01 0.50 -0.11 -0.55 8.25 8.08 1a7mA6 ILE 97 HA 0.06 -0.05 0.30 -0.75 4.18 3.74 1a7mA6 ILE 97 HB -0.04 0.19 0.16 -0.04 1.89 2.16 1a7mA6 ILE 97 HG12 0.05 -0.11 -0.06 -0.04 1.49 1.33 1a7mA6 ILE 97 HG13 0.15 0.00 -0.04 -0.04 1.21 1.28 1a7mA6 ILE 97 HG23 0.11 -0.01 -0.21 -0.04 0.93 0.78 1a7mA6 ILE 97 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.58 1a7mA6 THR 98 H -0.02 0.83 -0.15 -0.55 8.28 8.39 1a7mA6 THR 98 HA 0.04 -0.10 0.34 -0.75 4.39 3.92 1a7mA6 THR 98 HB -0.08 0.21 0.19 -0.04 4.32 4.60 1a7mA6 THR 98 HG23 -0.18 -0.03 -0.06 -0.04 1.22 0.90 1a7mA6 ARG 99 H -0.05 0.55 -0.18 -0.55 8.46 8.23 1a7mA6 ARG 99 HA -0.08 -0.01 0.43 -0.75 4.34 3.92 1a7mA6 ARG 99 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.92 1a7mA6 ARG 99 HB3 -0.02 0.10 0.22 -0.04 1.80 2.06 1a7mA6 ARG 99 HG2 -0.02 -0.00 -0.24 -0.04 1.67 1.36 1a7mA6 ARG 99 HG3 -0.04 -0.03 -0.01 -0.04 1.67 1.55 1a7mA6 ARG 99 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1a7mA6 ARG 99 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 1a7mA6 ASP 100 H -0.00 0.58 0.09 -0.55 8.40 8.52 1a7mA6 ASP 100 HA -0.00 -0.01 0.37 -0.75 4.63 4.23 1a7mA6 ASP 100 HB2 0.04 0.01 0.14 -0.04 2.71 2.85 1a7mA6 ASP 100 HB3 0.01 0.05 -0.01 -0.04 2.70 2.70 1a7mA6 GLN 101 H 0.04 0.88 -0.21 -0.55 8.47 8.63 1a7mA6 GLN 101 HA 0.02 0.02 0.58 -0.75 4.36 4.23 1a7mA6 GLN 101 HB2 0.12 0.24 -0.01 -0.04 2.15 2.46 1a7mA6 GLN 101 HB3 0.11 -0.04 -0.12 -0.04 2.02 1.93 1a7mA6 GLN 101 HG2 0.15 -0.02 -0.04 -0.04 2.40 2.45 1a7mA6 GLN 101 HG3 0.01 -0.05 0.01 -0.04 2.39 2.33 1a7mA6 GLN 101 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1a7mA6 GLN 101 HE22 -0.01 0.10 -0.03 -0.04 7.69 7.71 1a7mA6 LYS 102 H 0.05 0.67 -0.00 -0.55 8.42 8.59 1a7mA6 LYS 102 HA 0.24 -0.11 0.35 -0.75 4.32 4.04 1a7mA6 LYS 102 HB2 -0.19 0.09 0.18 -0.04 1.87 1.90 1a7mA6 LYS 102 HB3 -0.05 0.09 0.25 -0.04 1.79 2.03 1a7mA6 LYS 102 HG2 0.20 -0.06 0.11 -0.04 1.46 1.67 1a7mA6 LYS 102 HG3 -0.21 -0.06 0.00 -0.04 1.46 1.15 1a7mA6 LYS 102 HD2 -0.01 0.04 -0.17 -0.04 1.69 1.50 1a7mA6 LYS 102 HD3 0.04 -0.00 -0.15 -0.04 1.68 1.53 1a7mA6 LYS 102 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1a7mA6 LYS 102 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1a7mA6 VAL 103 H 0.02 0.30 -0.85 -0.55 8.24 7.16 1a7mA6 VAL 103 HA 0.01 0.09 0.78 -0.75 4.13 4.26 1a7mA6 VAL 103 HB -0.00 0.13 0.01 -0.04 2.12 2.22 1a7mA6 VAL 103 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 1a7mA6 VAL 103 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 1a7mA6 LEU 104 H 0.01 0.17 0.17 -0.55 8.37 8.17 1a7mA6 LEU 104 HA -0.02 0.01 0.56 -0.75 4.35 4.15 1a7mA6 LEU 104 HB2 -0.02 0.18 0.12 -0.04 1.64 1.88 1a7mA6 LEU 104 HB3 -0.02 -0.12 0.14 -0.04 1.64 1.60 1a7mA6 LEU 104 HG -0.05 -0.03 0.05 -0.04 1.64 1.57 1a7mA6 LEU 104 HD13 -0.04 -0.02 0.09 -0.04 0.93 0.92 1a7mA6 LEU 104 HD23 -0.09 0.02 0.04 -0.04 0.89 0.82 1a7mA6 ASN 105 H 0.00 0.55 0.07 -0.55 8.53 8.61 1a7mA6 ASN 105 HA -0.02 0.33 0.96 -0.75 4.76 5.28 1a7mA6 ASN 105 HB2 -0.04 0.20 -0.16 -0.04 2.88 2.83 1a7mA6 ASN 105 HB3 -0.03 -0.37 0.16 -0.04 2.79 2.51 1a7mA6 ASN 105 HD21 -0.04 -0.06 0.12 -0.04 7.03 7.01 1a7mA6 ASN 105 HD22 -0.04 0.25 0.21 -0.04 7.74 8.12 1a7mA6 PRO 106 HA -0.01 0.13 0.39 -0.51 4.44 4.45 1a7mA6 PRO 106 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1a7mA6 PRO 106 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1a7mA6 PRO 106 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.03 1a7mA6 PRO 106 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1a7mA6 PRO 106 HD2 -0.02 0.18 0.31 -0.04 3.68 4.10 1a7mA6 PRO 106 HD3 -0.01 0.22 0.16 -0.04 3.65 3.97 1a7mA6 SER 107 H -0.02 -0.00 -0.73 -0.55 8.46 7.16 1a7mA6 SER 107 HA -0.03 0.18 0.77 -0.75 4.49 4.66 1a7mA6 SER 107 HB2 -0.04 0.07 -0.03 -0.04 3.95 3.90 1a7mA6 SER 107 HB3 -0.04 0.03 0.06 -0.04 3.93 3.93 1a7mA6 ALA 108 H -0.02 -0.05 -0.07 -0.55 8.40 7.71 1a7mA6 ALA 108 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1a7mA6 ALA 108 HB3 0.01 0.06 0.15 -0.04 1.41 1.59 1a7mA6 VAL 109 H 0.00 0.68 -0.17 -0.55 8.24 8.20 1a7mA6 VAL 109 HA 0.14 0.02 0.31 -0.75 4.13 3.84 1a7mA6 VAL 109 HB -0.03 -0.04 0.03 -0.04 2.12 2.04 1a7mA6 VAL 109 HG13 0.03 0.12 0.03 -0.04 0.97 1.11 1a7mA6 VAL 109 HG23 -0.04 -0.03 -0.23 -0.04 0.95 0.60 1a7mA6 SER 110 H -0.08 0.33 -0.83 -0.55 8.46 7.35 1a7mA6 SER 110 HA -0.19 0.02 0.53 -0.75 4.49 4.09 1a7mA6 SER 110 HB2 -0.07 -0.00 0.11 -0.04 3.95 3.94 1a7mA6 SER 110 HB3 -0.06 0.08 0.13 -0.04 3.93 4.04 1a7mA6 LEU 111 H -0.03 0.37 0.13 -0.55 8.37 8.29 1a7mA6 LEU 111 HA 0.00 -0.04 0.32 -0.75 4.35 3.88 1a7mA6 LEU 111 HB2 0.11 -0.10 -0.12 -0.04 1.64 1.48 1a7mA6 LEU 111 HB3 0.02 0.27 0.16 -0.04 1.64 2.05 1a7mA6 LEU 111 HG 0.08 0.24 0.18 -0.04 1.64 2.10 1a7mA6 LEU 111 HD13 0.26 -0.03 -0.27 -0.04 0.93 0.85 1a7mA6 LEU 111 HD23 0.03 0.00 0.17 -0.04 0.89 1.05 1a7mA6 HIS 112 H 0.05 0.66 -0.39 -0.55 8.41 8.19 1a7mA6 HIS 112 HA 0.01 -0.06 0.36 -0.75 4.63 4.19 1a7mA6 HIS 112 HB2 0.01 -0.07 0.14 -0.04 3.26 3.31 1a7mA6 HIS 112 HB3 0.02 0.08 0.00 -0.04 3.20 3.26 1a7mA6 HIS 112 HD2 0.00 -0.09 0.12 -0.04 6.97 6.96 1a7mA6 HIS 112 HE1 -0.00 -0.08 -0.02 -0.04 7.75 7.60 1a7mA6 SER 113 H -0.42 0.46 -0.14 -0.55 8.46 7.81 1a7mA6 SER 113 HA 0.06 -0.05 0.38 -0.75 4.49 4.13 1a7mA6 SER 113 HB2 -0.25 0.06 0.22 -0.04 3.95 3.94 1a7mA6 SER 113 HB3 -0.10 0.10 0.17 -0.04 3.93 4.05 1a7mA6 LYS 114 H -0.02 0.47 -0.35 -0.55 8.42 7.97 1a7mA6 LYS 114 HA 0.01 -0.02 0.43 -0.75 4.32 3.98 1a7mA6 LYS 114 HB2 0.01 0.25 0.20 -0.04 1.87 2.28 1a7mA6 LYS 114 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.66 1a7mA6 LYS 114 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 1a7mA6 LYS 114 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 1a7mA6 LYS 114 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1a7mA6 LYS 114 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 1a7mA6 LYS 114 HE2 0.02 -0.06 0.12 -0.04 2.99 3.03 1a7mA6 LYS 114 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 1a7mA6 LEU 115 H 0.03 0.53 -0.02 -0.55 8.37 8.37 1a7mA6 LEU 115 HA -0.04 -0.08 0.37 -0.75 4.35 3.84 1a7mA6 LEU 115 HB2 0.05 0.16 0.17 -0.04 1.64 1.97 1a7mA6 LEU 115 HB3 -0.04 -0.07 -0.07 -0.04 1.64 1.42 1a7mA6 LEU 115 HG 0.01 0.17 -0.02 -0.04 1.64 1.76 1a7mA6 LEU 115 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 1a7mA6 LEU 115 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.59 1a7mA6 ASN 116 H 0.08 0.77 -0.18 -0.55 8.53 8.65 1a7mA6 ASN 116 HA 0.01 -0.06 0.36 -0.75 4.76 4.31 1a7mA6 ASN 116 HB2 0.06 0.27 0.19 -0.04 2.88 3.35 1a7mA6 ASN 116 HB3 0.04 -0.09 -0.00 -0.04 2.79 2.69 1a7mA6 ASN 116 HD21 0.03 -0.04 0.01 -0.04 7.03 6.98 1a7mA6 ASN 116 HD22 0.03 0.00 -0.03 -0.04 7.74 7.70 1a7mA6 ALA 117 H 0.02 0.50 -0.20 -0.55 8.40 8.18 1a7mA6 ALA 117 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 1a7mA6 ALA 117 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 1a7mA6 THR 118 H 0.01 0.51 -0.00 -0.55 8.28 8.25 1a7mA6 THR 118 HA 0.04 -0.04 0.34 -0.75 4.39 3.97 1a7mA6 THR 118 HB 0.02 -0.04 -0.03 -0.04 4.32 4.23 1a7mA6 THR 118 HG23 0.09 -0.01 0.02 -0.04 1.22 1.27 1a7mA6 ILE 119 H -0.01 0.79 -0.25 -0.55 8.25 8.23 1a7mA6 ILE 119 HA -0.02 0.00 0.50 -0.75 4.18 3.91 1a7mA6 ILE 119 HB -0.02 0.08 0.17 -0.04 1.89 2.08 1a7mA6 ILE 119 HG12 -0.06 0.02 0.01 -0.04 1.49 1.42 1a7mA6 ILE 119 HG13 -0.04 0.11 -0.04 -0.04 1.21 1.20 1a7mA6 ILE 119 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1a7mA6 ILE 119 HD13 -0.04 -0.03 -0.28 -0.04 0.88 0.49 1a7mA6 ASP 120 H -0.00 0.77 0.16 -0.55 8.40 8.78 1a7mA6 ASP 120 HA -0.01 -0.01 0.37 -0.75 4.63 4.24 1a7mA6 ASP 120 HB2 0.00 0.01 0.13 -0.04 2.71 2.82 1a7mA6 ASP 120 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1a7mA6 VAL 121 H 0.01 0.71 -0.19 -0.55 8.24 8.21 1a7mA6 VAL 121 HA 0.01 0.02 0.48 -0.75 4.13 3.88 1a7mA6 VAL 121 HB 0.01 0.15 0.11 -0.04 2.12 2.35 1a7mA6 VAL 121 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1a7mA6 VAL 121 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.86 1a7mA6 MET 122 H 0.01 0.65 -0.15 -0.55 8.47 8.43 1a7mA6 MET 122 HA 0.00 -0.07 0.50 -0.75 4.52 4.20 1a7mA6 MET 122 HB2 -0.00 0.16 0.32 -0.04 2.15 2.59 1a7mA6 MET 122 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.95 1a7mA6 MET 122 HG2 0.04 -0.13 0.06 -0.04 2.63 2.56 1a7mA6 MET 122 HG3 0.05 0.08 0.15 -0.04 2.56 2.81 1a7mA6 MET 122 HE3 0.01 0.05 -0.17 -0.04 2.10 1.95 1a7mA6 ARG 123 H -0.02 0.85 0.01 -0.55 8.46 8.75 1a7mA6 ARG 123 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1a7mA6 ARG 123 HB2 -0.02 -0.05 0.05 -0.04 1.90 1.83 1a7mA6 ARG 123 HB3 -0.03 0.02 0.09 -0.04 1.80 1.85 1a7mA6 ARG 123 HG2 -0.01 -0.08 0.00 -0.04 1.67 1.54 1a7mA6 ARG 123 HG3 -0.01 0.18 0.17 -0.04 1.67 1.97 1a7mA6 ARG 123 HD2 -0.01 -0.00 -0.52 -0.04 3.22 2.65 1a7mA6 ARG 123 HD3 -0.01 -0.08 -0.10 -0.04 3.22 2.99 1a7mA6 GLY 124 H -0.01 0.27 -0.82 -0.55 8.43 7.32 1a7mA6 GLY 124 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 1a7mA6 GLY 124 HA3 -0.00 0.10 0.31 -0.51 4.01 3.91 1a7mA6 LEU 125 H -0.01 0.52 0.02 -0.55 8.37 8.35 1a7mA6 LEU 125 HA -0.04 -0.08 0.43 -0.75 4.35 3.91 1a7mA6 LEU 125 HB2 -0.02 0.16 0.29 -0.04 1.64 2.03 1a7mA6 LEU 125 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.48 1a7mA6 LEU 125 HG -0.05 -0.13 0.11 -0.04 1.64 1.53 1a7mA6 LEU 125 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 1a7mA6 LEU 125 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1a7mA6 LEU 126 H -0.04 0.73 -0.02 -0.55 8.37 8.49 1a7mA6 LEU 126 HA 0.23 -0.07 0.39 -0.75 4.35 4.16 1a7mA6 LEU 126 HB2 -0.10 0.15 0.15 -0.04 1.64 1.79 1a7mA6 LEU 126 HB3 -0.16 -0.04 -0.01 -0.04 1.64 1.38 1a7mA6 LEU 126 HG -0.55 -0.11 0.06 -0.04 1.64 1.00 1a7mA6 LEU 126 HD13 -0.14 -0.02 -0.21 -0.04 0.93 0.51 1a7mA6 LEU 126 HD23 -1.01 0.05 -0.03 -0.04 0.89 -0.14 1a7mA6 SER 127 H 0.02 0.62 -0.39 -0.55 8.46 8.17 1a7mA6 SER 127 HA 0.06 -0.03 0.36 -0.75 4.49 4.12 1a7mA6 SER 127 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 1a7mA6 SER 127 HB3 0.01 0.09 0.21 -0.04 3.93 4.20 1a7mA6 ASN 128 H 0.01 0.66 0.01 -0.55 8.53 8.66 1a7mA6 ASN 128 HA -0.02 -0.05 0.34 -0.75 4.76 4.28 1a7mA6 ASN 128 HB2 -0.05 0.17 0.26 -0.04 2.88 3.22 1a7mA6 ASN 128 HB3 -0.06 -0.15 0.04 -0.04 2.79 2.59 1a7mA6 ASN 128 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 1a7mA6 ASN 128 HD22 -0.02 -0.06 0.06 -0.04 7.74 7.68 1a7mA6 VAL 129 H 0.03 0.72 -0.13 -0.55 8.24 8.31 1a7mA6 VAL 129 HA -0.07 -0.07 0.41 -0.75 4.13 3.65 1a7mA6 VAL 129 HB 0.29 0.10 0.29 -0.04 2.12 2.75 1a7mA6 VAL 129 HG13 -0.15 0.02 -0.12 -0.04 0.97 0.67 1a7mA6 VAL 129 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1a7mA6 LEU 130 H 0.09 0.72 0.20 -0.55 8.37 8.83 1a7mA6 LEU 130 HA -0.12 0.20 0.34 -0.75 4.35 4.01 1a7mA6 LEU 130 HB2 0.12 0.14 0.15 -0.04 1.64 2.01 1a7mA6 LEU 130 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1a7mA6 LEU 130 HG -0.03 -0.06 0.05 -0.04 1.64 1.56 1a7mA6 LEU 130 HD13 -0.07 -0.06 0.06 -0.04 0.93 0.81 1a7mA6 LEU 130 HD23 -0.74 0.09 0.13 -0.04 0.89 0.32 1a7mA6 CYS 131 H -0.01 0.37 -0.84 -0.55 8.50 7.48 1a7mA6 CYS 131 HA 0.01 0.30 0.82 -0.75 4.58 4.96 1a7mA6 CYS 131 HB2 0.00 0.06 -0.11 -0.04 2.97 2.88 1a7mA6 CYS 131 HB3 -0.02 0.03 0.03 -0.04 2.97 2.97 1a7mA6 ARG 132 H -0.05 0.45 0.03 -0.55 8.46 8.34 1a7mA6 ARG 132 HA -0.07 0.07 0.72 -0.75 4.34 4.30 1a7mA6 ARG 132 HB2 -0.08 -0.04 0.17 -0.04 1.90 1.91 1a7mA6 ARG 132 HB3 -0.10 0.05 0.38 -0.04 1.80 2.08 1a7mA6 ARG 132 HG2 -0.11 -0.13 -0.00 -0.04 1.67 1.38 1a7mA6 ARG 132 HG3 -0.17 -0.05 -0.18 -0.04 1.67 1.24 1a7mA6 ARG 132 HD2 -0.09 0.02 0.06 -0.04 3.22 3.18 1a7mA6 ARG 132 HD3 -0.10 -0.11 0.02 -0.04 3.22 2.99 1a7mA6 LEU 133 H -0.11 0.81 0.27 -0.55 8.37 8.80 1a7mA6 LEU 133 HA -0.03 0.11 0.63 -0.75 4.35 4.32 1a7mA6 LEU 133 HB2 -0.36 -0.12 -0.10 -0.04 1.64 1.02 1a7mA6 LEU 133 HB3 -0.43 0.05 -0.24 -0.04 1.64 0.98 1a7mA6 LEU 133 HG -0.35 -0.15 -0.06 -0.04 1.64 1.04 1a7mA6 LEU 133 HD13 -0.15 0.02 0.03 -0.04 0.93 0.80 1a7mA6 LEU 133 HD23 -0.04 0.04 -0.31 -0.04 0.89 0.55 1a7mA6 CYS 134 H 0.10 -0.01 0.00 -0.55 8.50 8.04 1a7mA6 CYS 134 HA -0.12 0.27 0.76 -0.75 4.58 4.73 1a7mA6 CYS 134 HB2 0.02 -0.21 0.11 -0.04 2.97 2.85 1a7mA6 CYS 134 HB3 -0.03 -0.08 0.05 -0.04 2.97 2.87 1a7mA6 ASN 135 H 0.01 -0.11 0.01 -0.55 8.53 7.90 1a7mA6 ASN 135 HA -0.01 0.33 0.75 -0.75 4.76 5.08 1a7mA6 ASN 135 HB2 0.00 0.20 -0.31 -0.04 2.88 2.73 1a7mA6 ASN 135 HB3 -0.03 -0.33 0.11 -0.04 2.79 2.50 1a7mA6 ASN 135 HD21 0.02 0.40 0.27 -0.04 7.03 7.68 1a7mA6 ASN 135 HD22 0.00 -0.03 0.07 -0.04 7.74 7.74 1a7mA6 LYS 136 H -0.10 0.01 0.09 -0.55 8.42 7.86 1a7mA6 LYS 136 HA -0.76 0.30 0.74 -0.75 4.32 3.85 1a7mA6 LYS 136 HB2 -0.24 -0.17 0.14 -0.04 1.87 1.56 1a7mA6 LYS 136 HB3 -0.38 0.10 0.17 -0.04 1.79 1.64 1a7mA6 LYS 136 HG2 -0.15 0.14 -0.16 -0.04 1.46 1.25 1a7mA6 LYS 136 HG3 -0.11 -0.10 -0.13 -0.04 1.46 1.08 1a7mA6 LYS 136 HD2 -0.10 -0.04 0.02 -0.04 1.69 1.53 1a7mA6 LYS 136 HD3 -0.11 0.04 0.00 -0.04 1.68 1.58 1a7mA6 LYS 136 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.90 1a7mA6 LYS 136 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1a7mA6 TYR 137 H 0.05 0.04 -0.51 -0.55 8.29 7.32 1a7mA6 TYR 137 HA -0.05 -0.24 0.28 -0.75 4.56 3.79 1a7mA6 TYR 137 HB2 -0.07 0.18 0.17 -0.04 3.06 3.30 1a7mA6 TYR 137 HB3 -0.07 -0.01 0.16 -0.04 2.98 3.02 1a7mA6 TYR 137 HD2 -0.06 0.04 -0.33 -0.04 7.15 6.76 1a7mA6 TYR 137 HE2 -0.04 0.08 -0.09 -0.04 6.85 6.76 1a7mA6 ARG 138 H -0.09 -0.34 -0.76 -0.55 8.46 6.71 1a7mA6 ARG 138 HA -0.01 0.30 0.71 -0.75 4.34 4.58 1a7mA6 ARG 138 HB2 -0.11 0.18 -0.13 -0.04 1.90 1.80 1a7mA6 ARG 138 HB3 -0.10 -0.17 0.07 -0.04 1.80 1.56 1a7mA6 ARG 138 HG2 -0.03 -0.01 -0.14 -0.04 1.67 1.45 1a7mA6 ARG 138 HG3 -0.02 0.07 0.07 -0.04 1.67 1.74 1a7mA6 ARG 138 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1a7mA6 ARG 138 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1a7mA6 VAL 139 H -0.07 0.06 0.02 -0.55 8.24 7.70 1a7mA6 VAL 139 HA -0.02 0.11 0.35 -0.75 4.13 3.82 1a7mA6 VAL 139 HB -0.02 -0.22 0.02 -0.04 2.12 1.86 1a7mA6 VAL 139 HG13 -0.02 0.06 -0.11 -0.04 0.97 0.86 1a7mA6 VAL 139 HG23 -0.06 0.01 0.07 -0.04 0.95 0.92 1a7mA6 GLY 140 H 0.01 -0.27 -0.33 -0.55 8.43 7.30 1a7mA6 GLY 140 HA2 0.05 -0.18 0.05 -0.51 4.01 3.43 1a7mA6 GLY 140 HA3 0.08 0.28 0.80 -0.51 4.01 4.67 1a7mA6 HIS 141 H 0.04 -0.22 0.02 -0.55 8.41 7.70 1a7mA6 HIS 141 HA 0.00 0.00 0.40 -0.75 4.63 4.28 1a7mA6 HIS 141 HB2 -0.01 0.09 0.06 -0.04 3.26 3.37 1a7mA6 HIS 141 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.13 1a7mA6 HIS 141 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.88 1a7mA6 HIS 141 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1a7mA6 VAL 142 H -0.06 0.12 0.11 -0.55 8.24 7.86 1a7mA6 VAL 142 HA -0.02 0.05 0.43 -0.75 4.13 3.84 1a7mA6 VAL 142 HB -0.16 -0.04 -0.13 -0.04 2.12 1.75 1a7mA6 VAL 142 HG13 -0.08 0.01 0.02 -0.04 0.97 0.87 1a7mA6 VAL 142 HG23 -0.19 0.06 -0.07 -0.04 0.95 0.71 1a7mA6 ASP 143 H 0.01 -0.10 -0.03 -0.55 8.40 7.73 1a7mA6 ASP 143 HA 0.07 -0.07 0.31 -0.75 4.63 4.18 1a7mA6 ASP 143 HB2 0.05 0.25 0.16 -0.04 2.71 3.14 1a7mA6 ASP 143 HB3 0.07 -0.00 -0.02 -0.04 2.70 2.70 1a7mA6 VAL 144 H 0.07 0.07 -0.02 -0.55 8.24 7.82 1a7mA6 VAL 144 HA 0.10 0.27 0.83 -0.75 4.13 4.57 1a7mA6 VAL 144 HB 0.07 0.02 0.07 -0.04 2.12 2.25 1a7mA6 VAL 144 HG13 0.22 -0.01 -0.21 -0.04 0.97 0.92 1a7mA6 VAL 144 HG23 0.08 -0.03 0.01 -0.04 0.95 0.96 1a7mA6 PRO 145 HA 0.04 0.07 0.63 -0.51 4.44 4.67 1a7mA6 PRO 145 HB2 0.02 0.09 -0.04 -0.04 2.28 2.32 1a7mA6 PRO 145 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1a7mA6 PRO 145 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1a7mA6 PRO 145 HG3 0.02 0.02 0.01 -0.04 2.03 2.05 1a7mA6 PRO 145 HD2 0.05 0.31 -0.30 -0.04 3.68 3.70 1a7mA6 PRO 145 HD3 0.05 0.03 -0.10 -0.04 3.65 3.59 1a7mA6 PRO 146 HA 0.09 0.13 0.74 -0.51 4.44 4.88 1a7mA6 PRO 146 HB2 0.06 -0.01 0.02 -0.04 2.28 2.31 1a7mA6 PRO 146 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 1a7mA6 PRO 146 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 1a7mA6 PRO 146 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 1a7mA6 PRO 146 HD2 0.03 0.06 0.27 -0.04 3.68 4.00 1a7mA6 PRO 146 HD3 0.04 0.19 0.27 -0.04 3.65 4.11 1a7mA6 VAL 147 H 0.10 0.13 0.02 -0.55 8.24 7.94 1a7mA6 VAL 147 HA 0.03 0.18 0.75 -0.75 4.13 4.33 1a7mA6 VAL 147 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 1a7mA6 VAL 147 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 1a7mA6 VAL 147 HG23 -0.02 0.01 0.11 -0.04 0.95 1.00 1a7mA6 PRO 148 HA 0.09 0.16 0.52 -0.51 4.44 4.70 1a7mA6 PRO 148 HB2 0.06 0.01 0.10 -0.04 2.28 2.41 1a7mA6 PRO 148 HB3 0.07 0.01 -0.02 -0.04 2.02 2.04 1a7mA6 PRO 148 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1a7mA6 PRO 148 HG3 0.04 0.04 -0.00 -0.04 2.03 2.07 1a7mA6 PRO 148 HD2 0.02 0.10 -0.01 -0.04 3.68 3.76 1a7mA6 PRO 148 HD3 0.04 0.22 -0.37 -0.04 3.65 3.49 1a7mA6 ASP 149 H 0.06 0.50 0.24 -0.55 8.40 8.65 1a7mA6 ASP 149 HA -0.13 0.13 0.80 -0.75 4.63 4.68 1a7mA6 ASP 149 HB2 -0.02 0.09 -0.15 -0.04 2.71 2.58 1a7mA6 ASP 149 HB3 0.00 0.02 -0.01 -0.04 2.70 2.67 1a7mA6 HIS 150 H -0.30 0.20 0.11 -0.55 8.41 7.88 1a7mA6 HIS 150 HA 0.06 0.14 0.67 -0.75 4.63 4.74 1a7mA6 HIS 150 HB2 0.08 0.01 0.21 -0.04 3.26 3.51 1a7mA6 HIS 150 HB3 0.07 0.09 -0.12 -0.04 3.20 3.20 1a7mA6 HIS 150 HD2 0.05 0.03 -0.11 -0.04 6.97 6.89 1a7mA6 HIS 150 HE1 0.04 0.00 -0.07 -0.04 7.75 7.67 1a7mA6 SER 151 H -0.02 0.14 0.02 -0.55 8.46 8.05 1a7mA6 SER 151 HA 0.10 0.24 0.71 -0.75 4.49 4.79 1a7mA6 SER 151 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 1a7mA6 SER 151 HB3 -0.07 0.00 0.06 -0.04 3.93 3.89 1a7mA6 ASP 152 H 0.07 0.03 -0.47 -0.55 8.40 7.49 1a7mA6 ASP 152 HA 0.02 0.15 0.54 -0.75 4.63 4.59 1a7mA6 ASP 152 HB2 0.02 0.00 0.02 -0.04 2.71 2.71 1a7mA6 ASP 152 HB3 0.03 -0.02 0.05 -0.04 2.70 2.73 1a7mA6 LYS 153 H 0.09 0.12 -0.05 -0.55 8.42 8.03 1a7mA6 LYS 153 HA 0.04 0.22 0.92 -0.75 4.32 4.75 1a7mA6 LYS 153 HB2 0.14 -0.08 -0.04 -0.04 1.87 1.85 1a7mA6 LYS 153 HB3 -0.48 -0.01 0.02 -0.04 1.79 1.28 1a7mA6 LYS 153 HG2 -0.03 -0.04 -0.08 -0.04 1.46 1.28 1a7mA6 LYS 153 HG3 -0.24 0.06 -0.06 -0.04 1.46 1.18 1a7mA6 LYS 153 HD2 -0.07 -0.11 -0.92 -0.04 1.69 0.55 1a7mA6 LYS 153 HD3 -0.11 0.03 -0.14 -0.04 1.68 1.43 1a7mA6 LYS 153 HE2 -0.32 -0.00 -0.05 -0.04 2.99 2.58 1a7mA6 LYS 153 HE3 -0.31 -0.03 -0.00 -0.04 2.99 2.60 1a7mA6 GLU 154 H 0.35 0.15 0.09 -0.55 8.60 8.65 1a7mA6 GLU 154 HA 0.14 0.20 0.32 -0.75 4.29 4.20 1a7mA6 GLU 154 HB2 0.15 -0.05 0.25 -0.04 2.09 2.39 1a7mA6 GLU 154 HB3 0.07 0.09 0.15 -0.04 1.99 2.27 1a7mA6 GLU 154 HG2 0.09 0.08 0.00 -0.04 2.34 2.47 1a7mA6 GLU 154 HG3 0.14 0.01 0.07 -0.04 2.34 2.52 1a7mA6 VAL 155 H 0.00 0.19 0.13 -0.55 8.24 8.01 1a7mA6 VAL 155 HA -0.05 0.12 0.34 -0.75 4.13 3.79 1a7mA6 VAL 155 HB -0.20 0.14 -0.04 -0.04 2.12 1.98 1a7mA6 VAL 155 HG13 -0.09 0.02 0.08 -0.04 0.97 0.93 1a7mA6 VAL 155 HG23 -0.52 0.01 0.01 -0.04 0.95 0.41 1a7mA6 PHE 156 H -0.04 -0.05 -0.67 -0.55 8.34 7.03 1a7mA6 PHE 156 HA 0.12 0.10 0.23 -0.75 4.62 4.31 1a7mA6 PHE 156 HB2 0.08 -0.10 -0.26 -0.04 3.15 2.83 1a7mA6 PHE 156 HB3 0.12 0.06 -0.10 -0.04 3.06 3.10 1a7mA6 PHE 156 HD2 0.10 -0.09 -0.04 -0.04 7.28 7.21 1a7mA6 PHE 156 HE2 0.05 0.03 0.02 -0.04 7.38 7.44 1a7mA6 PHE 156 HZ 0.04 0.03 0.01 -0.04 7.32 7.35 1a7mA6 GLN 157 H 0.24 0.52 -0.28 -0.55 8.47 8.40 1a7mA6 GLN 157 HA 0.15 -0.06 0.47 -0.75 4.36 4.17 1a7mA6 GLN 157 HB2 0.16 0.51 0.36 -0.04 2.15 3.13 1a7mA6 GLN 157 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.02 1a7mA6 GLN 157 HG2 0.23 0.02 0.23 -0.04 2.40 2.83 1a7mA6 GLN 157 HG3 0.15 -0.04 0.14 -0.04 2.39 2.60 1a7mA6 GLN 157 HE21 0.23 -0.22 -0.51 -0.04 6.97 6.42 1a7mA6 GLN 157 HE22 0.12 0.01 -0.11 -0.04 7.69 7.67 1a7mA6 LYS 158 H 0.03 0.37 -0.39 -0.55 8.42 7.89 1a7mA6 LYS 158 HA -0.07 0.07 0.57 -0.75 4.32 4.14 1a7mA6 LYS 158 HB2 -0.04 0.04 0.10 -0.04 1.87 1.94 1a7mA6 LYS 158 HB3 -0.04 0.00 0.19 -0.04 1.79 1.90 1a7mA6 LYS 158 HG2 -0.08 0.00 -0.02 -0.04 1.46 1.32 1a7mA6 LYS 158 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.36 1a7mA6 LYS 158 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 1a7mA6 LYS 158 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1a7mA6 LYS 158 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1a7mA6 LYS 158 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1a7mA6 LYS 159 H 0.06 0.03 -0.99 -0.55 8.42 6.97 1a7mA6 LYS 159 HA -0.08 0.18 0.80 -0.75 4.32 4.48 1a7mA6 LYS 159 HB2 -0.14 0.07 0.01 -0.04 1.87 1.76 1a7mA6 LYS 159 HB3 -0.70 -0.06 -0.08 -0.04 1.79 0.91 1a7mA6 LYS 159 HG2 -0.49 0.04 -0.20 -0.04 1.46 0.77 1a7mA6 LYS 159 HG3 -0.28 0.03 0.07 -0.04 1.46 1.24 1a7mA6 LYS 159 HD2 -0.13 0.09 -0.31 -0.04 1.69 1.30 1a7mA6 LYS 159 HD3 -0.18 -0.08 -0.26 -0.04 1.68 1.12 1a7mA6 LYS 159 HE2 -0.21 0.01 -0.09 -0.04 2.99 2.65 1a7mA6 LYS 159 HE3 -0.16 0.15 0.05 -0.04 2.99 2.99 1a7mA6 LYS 160 H 0.24 0.85 0.32 -0.55 8.42 9.27 1a7mA6 LYS 160 HA 0.57 0.06 0.69 -0.75 4.32 4.89 1a7mA6 LYS 160 HB2 0.26 0.06 0.17 -0.04 1.87 2.31 1a7mA6 LYS 160 HB3 0.62 0.08 0.14 -0.04 1.79 2.60 1a7mA6 LYS 160 HG2 0.26 -0.09 -0.19 -0.04 1.46 1.41 1a7mA6 LYS 160 HG3 0.22 0.02 -0.31 -0.04 1.46 1.36 1a7mA6 LYS 160 HD2 0.13 -0.25 0.20 -0.04 1.69 1.73 1a7mA6 LYS 160 HD3 0.09 0.07 0.05 -0.04 1.68 1.86 1a7mA6 LYS 160 HE2 0.14 0.07 -0.20 -0.04 2.99 2.96 1a7mA6 LYS 160 HE3 0.12 -0.07 0.03 -0.04 2.99 3.02 1a7mA6 LEU 161 H 0.17 0.25 -0.32 -0.55 8.37 7.91 1a7mA6 LEU 161 HA 0.10 0.01 0.48 -0.75 4.35 4.19 1a7mA6 LEU 161 HB2 0.00 0.33 0.19 -0.04 1.64 2.12 1a7mA6 LEU 161 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 1a7mA6 LEU 161 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 1a7mA6 LEU 161 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 1a7mA6 LEU 161 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1a7mA6 GLY 162 H 0.24 0.17 -0.52 -0.55 8.43 7.78 1a7mA6 GLY 162 HA2 -0.02 0.18 0.78 -0.51 4.01 4.44 1a7mA6 GLY 162 HA3 -0.10 0.05 0.20 -0.51 4.01 3.65 1a7mA6 CYS 163 H 0.29 0.55 -0.13 -0.55 8.50 8.66 1a7mA6 CYS 163 HA 0.47 0.12 0.81 -0.75 4.58 5.22 1a7mA6 CYS 163 HB2 0.71 0.06 0.13 -0.04 2.97 3.83 1a7mA6 CYS 163 HB3 0.23 0.11 0.19 -0.04 2.97 3.46 1a7mA6 GLN 164 H 0.12 0.44 0.22 -0.55 8.47 8.70 1a7mA6 GLN 164 HA -0.04 -0.03 0.37 -0.75 4.36 3.91 1a7mA6 GLN 164 HB2 0.06 0.09 0.16 -0.04 2.15 2.43 1a7mA6 GLN 164 HB3 0.04 0.00 -0.06 -0.04 2.02 1.96 1a7mA6 GLN 164 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.22 1a7mA6 GLN 164 HG3 -0.00 0.10 -0.13 -0.04 2.39 2.32 1a7mA6 GLN 164 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.86 1a7mA6 GLN 164 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1a7mA6 LEU 165 H 0.02 0.12 -0.42 -0.55 8.37 7.55 1a7mA6 LEU 165 HA -0.02 0.04 0.27 -0.75 4.35 3.88 1a7mA6 LEU 165 HB2 -0.06 -0.13 -0.07 -0.04 1.64 1.34 1a7mA6 LEU 165 HB3 -0.12 0.01 -0.08 -0.04 1.64 1.41 1a7mA6 LEU 165 HG -0.00 0.05 0.10 -0.04 1.64 1.75 1a7mA6 LEU 165 HD13 0.10 -0.00 0.00 -0.04 0.93 0.99 1a7mA6 LEU 165 HD23 0.11 0.03 0.03 -0.04 0.89 1.01 1a7mA6 LEU 166 H -0.14 0.46 -0.27 -0.55 8.37 7.87 1a7mA6 LEU 166 HA -0.23 -0.07 0.41 -0.75 4.35 3.71 1a7mA6 LEU 166 HB2 -0.03 0.05 0.31 -0.04 1.64 1.94 1a7mA6 LEU 166 HB3 -0.59 0.07 0.06 -0.04 1.64 1.14 1a7mA6 LEU 166 HG -0.00 -0.07 0.05 -0.04 1.64 1.57 1a7mA6 LEU 166 HD13 -0.29 0.03 0.07 -0.04 0.93 0.70 1a7mA6 LEU 166 HD23 -0.50 0.02 0.01 -0.04 0.89 0.39 1a7mA6 GLY 167 H -0.49 0.62 -0.22 -0.55 8.43 7.80 1a7mA6 GLY 167 HA2 -0.51 -0.01 0.30 -0.51 4.01 3.28 1a7mA6 GLY 167 HA3 -0.31 0.01 -0.09 -0.51 4.01 3.11 1a7mA6 THR 168 H -0.19 0.45 -0.55 -0.55 8.28 7.44 1a7mA6 THR 168 HA -0.25 0.16 0.18 -0.75 4.39 3.73 1a7mA6 THR 168 HB -0.74 -0.02 -0.16 -0.04 4.32 3.36 1a7mA6 THR 168 HG23 -0.24 -0.02 -0.39 -0.04 1.22 0.53 1a7mA6 TYR 169 H -0.12 0.77 0.10 -0.55 8.29 8.49 1a7mA6 TYR 169 HA -0.18 -0.06 0.37 -0.75 4.56 3.93 1a7mA6 TYR 169 HB2 -0.17 0.02 0.05 -0.04 3.06 2.92 1a7mA6 TYR 169 HB3 -0.19 0.20 0.32 -0.04 2.98 3.27 1a7mA6 TYR 169 HD2 -0.09 0.06 -0.03 -0.04 7.15 7.04 1a7mA6 TYR 169 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.71 1a7mA6 LYS 170 H 0.00 0.87 -0.11 -0.55 8.42 8.63 1a7mA6 LYS 170 HA -0.10 -0.11 0.32 -0.75 4.32 3.68 1a7mA6 LYS 170 HB2 -0.01 -0.08 -0.03 -0.04 1.87 1.70 1a7mA6 LYS 170 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 1a7mA6 LYS 170 HG2 -0.18 0.13 -0.02 -0.04 1.46 1.35 1a7mA6 LYS 170 HG3 -0.11 0.09 -0.12 -0.04 1.46 1.29 1a7mA6 LYS 170 HD2 -0.01 -0.12 -0.07 -0.04 1.69 1.45 1a7mA6 LYS 170 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 1a7mA6 LYS 170 HE2 -0.02 -0.13 0.02 -0.04 2.99 2.82 1a7mA6 LYS 170 HE3 -0.16 -0.03 0.13 -0.04 2.99 2.89 1a7mA6 GLN 171 H -0.15 0.53 -0.62 -0.55 8.47 7.69 1a7mA6 GLN 171 HA -0.08 0.04 0.63 -0.75 4.36 4.21 1a7mA6 GLN 171 HB2 -0.12 0.21 0.24 -0.04 2.15 2.44 1a7mA6 GLN 171 HB3 -0.03 -0.11 0.04 -0.04 2.02 1.88 1a7mA6 GLN 171 HG2 -0.05 -0.10 -0.01 -0.04 2.40 2.21 1a7mA6 GLN 171 HG3 -0.07 0.35 0.13 -0.04 2.39 2.76 1a7mA6 GLN 171 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 1a7mA6 GLN 171 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1a7mA6 VAL 172 H -0.19 0.60 0.10 -0.55 8.24 8.21 1a7mA6 VAL 172 HA 0.02 0.08 0.52 -0.75 4.13 3.99 1a7mA6 VAL 172 HB 0.44 0.04 0.04 -0.04 2.12 2.59 1a7mA6 VAL 172 HG13 -0.42 0.04 -0.08 -0.04 0.97 0.46 1a7mA6 VAL 172 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.77 1a7mA6 ILE 173 H -0.28 0.78 0.12 -0.55 8.25 8.32 1a7mA6 ILE 173 HA -0.27 -0.05 0.40 -0.75 4.18 3.50 1a7mA6 ILE 173 HB -0.41 0.16 0.05 -0.04 1.89 1.64 1a7mA6 ILE 173 HG12 -0.81 0.04 0.08 -0.04 1.49 0.76 1a7mA6 ILE 173 HG13 -2.43 -0.05 -0.16 -0.04 1.21 -1.47 1a7mA6 ILE 173 HG23 -0.27 -0.01 -0.17 -0.04 0.93 0.43 1a7mA6 ILE 173 HD13 -0.43 -0.02 -0.04 -0.04 0.88 0.35 1a7mA6 SER 174 H -0.18 0.45 -0.47 -0.55 8.46 7.71 1a7mA6 SER 174 HA -0.13 -0.05 0.35 -0.75 4.49 3.90 1a7mA6 SER 174 HB2 -0.08 0.00 0.18 -0.04 3.95 4.00 1a7mA6 SER 174 HB3 -0.09 0.14 0.16 -0.04 3.93 4.10 1a7mA6 VAL 175 H -0.23 0.23 -1.21 -0.55 8.24 6.48 1a7mA6 VAL 175 HA -0.16 0.13 0.82 -0.75 4.13 4.16 1a7mA6 VAL 175 HB -0.17 0.18 0.28 -0.04 2.12 2.36 1a7mA6 VAL 175 HG13 -0.24 -0.02 -0.09 -0.04 0.97 0.58 1a7mA6 VAL 175 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 1a7mA6 VAL 176 H -0.40 0.45 0.22 -0.55 8.24 7.96 1a7mA6 VAL 176 HA -0.82 0.14 0.71 -0.75 4.13 3.40 1a7mA6 VAL 176 HB -0.04 -0.06 0.03 -0.04 2.12 2.02 1a7mA6 VAL 176 HG13 -1.29 0.07 -0.09 -0.04 0.97 -0.38 1a7mA6 VAL 176 HG23 -0.17 0.05 -0.01 -0.04 0.95 0.77 1a7mA6 VAL 177 H -0.31 0.75 0.19 -0.55 8.24 8.32 1a7mA6 VAL 177 HA -0.26 0.02 0.43 -0.75 4.13 3.57 1a7mA6 VAL 177 HB -0.16 0.07 0.08 -0.04 2.12 2.07 1a7mA6 VAL 177 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 1a7mA6 VAL 177 HG23 -0.07 -0.04 -0.10 -0.04 0.95 0.70 1a7mA6 GLN 178 H -0.30 0.08 -0.88 -0.55 8.47 6.83 1a7mA6 GLN 178 HA -0.18 0.21 0.75 -0.75 4.36 4.39 1a7mA6 GLN 178 HB2 -0.15 0.12 -0.09 -0.04 2.15 2.00 1a7mA6 GLN 178 HB3 -0.10 -0.02 0.13 -0.04 2.02 1.99 1a7mA6 GLN 178 HG2 -0.08 -0.01 -0.05 -0.04 2.40 2.22 1a7mA6 GLN 178 HG3 -0.11 -0.07 -0.34 -0.04 2.39 1.83 1a7mA6 GLN 178 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 1a7mA6 GLN 178 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.60 1a7mA6 ALA 179 H -0.61 0.42 -0.68 -0.55 8.40 6.98 1a7mA6 ALA 179 HA -0.10 0.12 0.82 -0.75 4.34 4.41 1a7mA6 ALA 179 HB3 -0.30 0.04 0.13 -0.04 1.41 1.24 1a7mA6 PHE 180 H -1.26 0.26 -0.00 -0.55 8.34 6.78 1a7mA6 PHE 180 HA 0.02 0.21 0.61 -0.75 4.62 4.70 1a7mA6 PHE 180 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 1a7mA6 PHE 180 HB3 0.03 0.01 -0.10 -0.04 3.06 2.96 1a7mA6 PHE 180 HD2 0.06 -0.05 -0.11 -0.04 7.28 7.13 1a7mA6 PHE 180 HE2 0.02 0.04 -0.25 -0.04 7.38 7.15 1a7mA6 PHE 180 HZ -0.04 -0.06 -0.15 -0.04 7.32 7.03