============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 2 1.000 76.414 2.254 -28.979 -99.200 -91.000 TRP 8 1.040 64.787 7.720 -21.844 -99.200 -91.000 TRP6 8 1.020 63.220 6.494 -20.565 -99.200 -91.000 TYR 11 0.840 71.123 -3.786 -15.362 -99.200 -91.000 HIS 14 0.900 64.263 -4.675 -19.519 -99.200 -91.000 TYR 16 0.840 66.733 0.324 -16.138 -99.200 -91.000 TRP 25 1.040 53.752 4.017 -7.085 -99.200 -91.000 TRP6 25 1.020 52.223 3.000 -8.584 -99.200 -91.000 TYR 26 0.840 47.974 6.527 -6.702 -99.200 -91.000 PHE 31 1.000 57.519 11.796 -17.613 -99.200 -91.000 HIS 40 0.900 53.995 -0.355 -16.885 -99.200 -91.000 PHE 52 1.000 71.298 0.896 -14.529 -99.200 -91.000 PHE 60 1.000 67.123 12.012 -8.464 -99.200 -91.000 HIS 62 0.900 71.926 17.302 -5.069 -99.200 -91.000 TYR 67 0.840 61.127 7.377 2.090 -99.200 -91.000 TRP 69 1.040 56.847 8.126 -5.859 -99.200 -91.000 TRP6 69 1.020 56.023 6.999 -3.953 -99.200 -91.000 TRP 85 1.040 40.167 -4.108 14.171 -99.200 -91.000 TRP6 85 1.020 41.320 -2.153 14.827 -99.200 -91.000 TYR 93 0.840 36.222 4.426 12.029 -99.200 -91.000 TRP 96 1.040 45.128 3.678 8.465 -99.200 -91.000 TRP6 96 1.020 46.548 2.900 10.185 -99.200 -91.000 TRP 110 1.040 67.464 4.267 6.031 -99.200 -91.000 TRP6 110 1.020 65.267 5.016 5.563 -99.200 -91.000 PHE 113 1.000 68.327 7.700 -2.956 -99.200 -91.000 HIS 114 0.900 72.785 0.251 -2.846 -99.200 -91.000 TRP 116 1.040 63.461 -1.940 -2.951 -99.200 -91.000 TRP6 116 1.020 62.471 -3.944 -3.735 -99.200 -91.000 TYR 125 0.840 58.606 10.615 -1.274 -99.200 -91.000 PHE 127 1.000 58.819 10.134 -11.919 -99.200 -91.000 PHE 131 1.000 61.881 2.752 -23.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7pA1 ASP 1 HA -0.27 -0.12 0.22 -0.75 4.63 3.70 1v7pA1 ASP 1 HB2 0.05 0.07 -0.01 -0.04 2.71 2.78 1v7pA1 ASP 1 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 1v7pA1 PHE 2 H -0.22 0.02 0.11 -0.55 8.34 7.70 1v7pA1 PHE 2 HA 0.02 0.12 0.54 -0.75 4.62 4.54 1v7pA1 PHE 2 HB2 0.00 -0.01 0.03 -0.04 3.15 3.14 1v7pA1 PHE 2 HB3 0.00 -0.03 0.08 -0.04 3.06 3.08 1v7pA1 PHE 2 HD2 0.01 0.02 0.02 -0.04 7.28 7.28 1v7pA1 PHE 2 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.34 1v7pA1 PHE 2 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 1v7pA1 ASP 3 H 0.16 0.11 0.10 -0.55 8.40 8.22 1v7pA1 ASP 3 HA 0.05 0.01 0.30 -0.75 4.63 4.24 1v7pA1 ASP 3 HB2 0.06 0.28 -0.04 -0.04 2.71 2.97 1v7pA1 ASP 3 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 1v7pA1 CYS 4 H 0.08 0.29 -0.95 -0.55 8.50 7.37 1v7pA1 CYS 4 HA -0.02 0.16 0.90 -0.75 4.58 4.86 1v7pA1 CYS 4 HB2 0.11 0.11 -0.25 -0.04 2.97 2.90 1v7pA1 CYS 4 HB3 0.12 -0.00 -0.17 -0.04 2.97 2.88 1v7pA1 PRO 5 HA 0.05 0.01 0.43 -0.51 4.44 4.41 1v7pA1 PRO 5 HB2 0.04 0.08 0.04 -0.04 2.28 2.40 1v7pA1 PRO 5 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 1v7pA1 PRO 5 HG2 -0.77 0.04 -0.04 -0.04 2.03 1.21 1v7pA1 PRO 5 HG3 -0.49 0.07 0.02 -0.04 2.03 1.59 1v7pA1 PRO 5 HD2 -0.20 0.07 0.13 -0.04 3.68 3.63 1v7pA1 PRO 5 HD3 -0.04 0.12 0.10 -0.04 3.65 3.79 1v7pA1 SER 6 H 0.11 0.03 0.16 -0.55 8.46 8.20 1v7pA1 SER 6 HA 0.12 0.11 0.43 -0.75 4.49 4.40 1v7pA1 SER 6 HB2 0.08 -0.01 0.16 -0.04 3.95 4.14 1v7pA1 SER 6 HB3 0.11 -0.02 0.12 -0.04 3.93 4.10 1v7pA1 ASP 7 H 0.11 0.15 0.18 -0.55 8.40 8.29 1v7pA1 ASP 7 HA 0.05 -0.04 0.40 -0.75 4.63 4.28 1v7pA1 ASP 7 HB2 0.14 0.24 0.31 -0.04 2.71 3.36 1v7pA1 ASP 7 HB3 -0.02 -0.06 0.13 -0.04 2.70 2.70 1v7pA1 TRP 8 H 0.49 0.44 -0.54 -0.55 7.97 7.82 1v7pA1 TRP 8 HA 0.07 0.14 0.72 -0.75 4.62 4.80 1v7pA1 TRP 8 HB2 0.06 0.14 -0.10 -0.04 3.23 3.30 1v7pA1 TRP 8 HB3 0.04 -0.10 -0.04 -0.04 3.23 3.09 1v7pA1 TRP 8 HD1 0.09 0.29 -0.25 -0.04 7.22 7.31 1v7pA1 TRP 8 HE1 0.11 -0.03 -0.09 -0.04 10.20 10.15 1v7pA1 TRP 8 HE3 -0.04 -0.06 -0.69 -0.04 7.59 6.76 1v7pA1 TRP 8 HZ2 0.11 -0.01 -0.10 -0.04 7.44 7.40 1v7pA1 TRP 8 HZ3 0.12 0.05 -0.40 -0.04 7.13 6.85 1v7pA1 TRP 8 HH2 0.23 -0.04 -0.18 -0.04 7.19 7.16 1v7pA1 THR 9 H 0.32 0.68 0.40 -0.55 8.28 9.13 1v7pA1 THR 9 HA 0.17 0.21 1.00 -0.75 4.39 5.01 1v7pA1 THR 9 HB 0.25 -0.06 0.08 -0.04 4.32 4.55 1v7pA1 THR 9 HG23 0.30 -0.00 -0.10 -0.04 1.22 1.38 1v7pA1 ALA 10 H 0.12 0.14 0.17 -0.55 8.40 8.28 1v7pA1 ALA 10 HA 0.20 0.31 0.92 -0.75 4.34 5.01 1v7pA1 ALA 10 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 1v7pA1 TYR 11 H 0.19 0.69 0.11 -0.55 8.29 8.72 1v7pA1 TYR 11 HA -0.33 0.03 0.61 -0.75 4.56 4.11 1v7pA1 TYR 11 HB2 -1.53 0.10 -0.18 -0.04 3.06 1.42 1v7pA1 TYR 11 HB3 -0.06 -0.02 0.05 -0.04 2.98 2.92 1v7pA1 TYR 11 HD2 -0.40 0.05 -0.01 -0.04 7.15 6.75 1v7pA1 TYR 11 HE2 -0.06 -0.03 -0.06 -0.04 6.85 6.66 1v7pA1 ASP 12 H -0.27 0.13 0.08 -0.55 8.40 7.79 1v7pA1 ASP 12 HA -0.12 0.05 0.32 -0.75 4.63 4.13 1v7pA1 ASP 12 HB2 -0.06 -0.04 0.21 -0.04 2.71 2.78 1v7pA1 ASP 12 HB3 -0.31 -0.00 0.02 -0.04 2.70 2.37 1v7pA1 GLN 13 H 0.05 0.09 0.18 -0.55 8.47 8.24 1v7pA1 GLN 13 HA -0.06 0.14 0.49 -0.75 4.36 4.18 1v7pA1 GLN 13 HB2 -0.06 -0.03 0.15 -0.04 2.15 2.18 1v7pA1 GLN 13 HB3 -0.17 0.06 0.26 -0.04 2.02 2.13 1v7pA1 GLN 13 HG2 -0.04 0.05 0.03 -0.04 2.40 2.40 1v7pA1 GLN 13 HG3 -0.02 -0.08 0.07 -0.04 2.39 2.32 1v7pA1 GLN 13 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1v7pA1 GLN 13 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1v7pA1 HIS 14 H 0.16 0.41 -0.74 -0.55 8.41 7.70 1v7pA1 HIS 14 HA -0.12 0.12 1.19 -0.75 4.63 5.06 1v7pA1 HIS 14 HB2 0.19 0.08 0.03 -0.04 3.26 3.53 1v7pA1 HIS 14 HB3 -0.29 0.02 0.04 -0.04 3.20 2.92 1v7pA1 HIS 14 HD2 -0.04 -0.02 -0.30 -0.04 6.97 6.56 1v7pA1 HIS 14 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.65 1v7pA1 CYS 15 H -0.41 0.62 0.37 -0.55 8.50 8.53 1v7pA1 CYS 15 HA 0.14 0.26 0.90 -0.75 4.58 5.13 1v7pA1 CYS 15 HB2 -1.66 -0.04 0.02 -0.04 2.97 1.25 1v7pA1 CYS 15 HB3 -0.20 0.03 -0.09 -0.04 2.97 2.66 1v7pA1 TYR 16 H 0.57 0.71 0.38 -0.55 8.29 9.39 1v7pA1 TYR 16 HA 0.32 0.38 1.18 -0.75 4.56 5.68 1v7pA1 TYR 16 HB2 0.24 -0.01 0.03 -0.04 3.06 3.28 1v7pA1 TYR 16 HB3 0.08 -0.02 0.06 -0.04 2.98 3.05 1v7pA1 TYR 16 HD2 0.19 0.13 -0.11 -0.04 7.15 7.31 1v7pA1 TYR 16 HE2 0.17 0.03 -0.11 -0.04 6.85 6.89 1v7pA1 LEU 17 H -0.07 0.48 0.31 -0.55 8.37 8.55 1v7pA1 LEU 17 HA -0.40 0.14 0.74 -0.75 4.35 4.09 1v7pA1 LEU 17 HB2 -2.49 0.08 -0.20 -0.04 1.64 -1.02 1v7pA1 LEU 17 HB3 -1.49 -0.08 -0.03 -0.04 1.64 -0.00 1v7pA1 LEU 17 HG -0.48 0.06 -0.35 -0.04 1.64 0.84 1v7pA1 LEU 17 HD13 -0.54 -0.01 -0.02 -0.04 0.93 0.31 1v7pA1 LEU 17 HD23 -0.55 -0.02 -0.13 -0.04 0.89 0.15 1v7pA1 ALA 18 H -0.27 0.22 0.19 -0.55 8.40 7.99 1v7pA1 ALA 18 HA -0.17 0.24 1.05 -0.75 4.34 4.70 1v7pA1 ALA 18 HB3 -0.26 0.00 0.03 -0.04 1.41 1.14 1v7pA1 ILE 19 H -0.39 0.77 0.33 -0.55 8.25 8.40 1v7pA1 ILE 19 HA -0.28 0.14 0.94 -0.75 4.18 4.23 1v7pA1 ILE 19 HB -1.97 -0.04 0.09 -0.04 1.89 -0.07 1v7pA1 ILE 19 HG12 -0.48 0.01 -0.12 -0.04 1.49 0.86 1v7pA1 ILE 19 HG13 -0.30 0.05 -0.16 -0.04 1.21 0.76 1v7pA1 ILE 19 HG23 -0.47 0.01 -0.12 -0.04 0.93 0.31 1v7pA1 ILE 19 HD13 -0.28 -0.06 -0.38 -0.04 0.88 0.12 1v7pA1 GLY 20 H -0.08 0.16 0.11 -0.55 8.43 8.07 1v7pA1 GLY 20 HA2 -0.35 0.09 0.49 -0.51 4.01 3.73 1v7pA1 GLY 20 HA3 -0.04 0.03 0.30 -0.51 4.01 3.79 1v7pA1 GLU 21 H -0.15 0.02 -0.04 -0.55 8.60 7.88 1v7pA1 GLU 21 HA -0.08 0.07 0.43 -0.75 4.29 3.96 1v7pA1 GLU 21 HB2 -0.08 -0.04 0.09 -0.04 2.09 2.02 1v7pA1 GLU 21 HB3 -0.12 -0.03 0.09 -0.04 1.99 1.90 1v7pA1 GLU 21 HG2 -0.03 0.13 -0.21 -0.04 2.34 2.20 1v7pA1 GLU 21 HG3 -0.04 -0.01 -0.00 -0.04 2.34 2.25 1v7pA1 PRO 22 HA 0.13 0.26 0.06 -0.51 4.44 4.38 1v7pA1 PRO 22 HB2 -0.03 -0.09 -0.41 -0.04 2.28 1.70 1v7pA1 PRO 22 HB3 -0.06 0.03 -0.20 -0.04 2.02 1.75 1v7pA1 PRO 22 HG2 -0.03 -0.03 0.00 -0.04 2.03 1.94 1v7pA1 PRO 22 HG3 -0.06 0.01 0.01 -0.04 2.03 1.95 1v7pA1 PRO 22 HD2 -0.05 -0.02 0.21 -0.04 3.68 3.78 1v7pA1 PRO 22 HD3 -0.10 0.30 0.30 -0.04 3.65 4.11 1v7pA1 GLN 23 H 0.27 0.60 0.30 -0.55 8.47 9.09 1v7pA1 GLN 23 HA 0.07 0.08 0.65 -0.75 4.36 4.41 1v7pA1 GLN 23 HB2 -0.10 0.02 -0.07 -0.04 2.15 1.96 1v7pA1 GLN 23 HB3 -0.04 -0.16 -0.02 -0.04 2.02 1.75 1v7pA1 GLN 23 HG2 0.21 0.18 -0.61 -0.04 2.40 2.13 1v7pA1 GLN 23 HG3 0.06 -0.02 -0.21 -0.04 2.39 2.19 1v7pA1 GLN 23 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.80 1v7pA1 GLN 23 HE22 0.01 0.04 -0.18 -0.04 7.69 7.51 1v7pA1 ASN 24 H 0.08 0.04 0.11 -0.55 8.53 8.21 1v7pA1 ASN 24 HA 0.45 0.64 0.56 -0.75 4.76 5.65 1v7pA1 ASN 24 HB2 0.17 0.27 0.32 -0.04 2.88 3.60 1v7pA1 ASN 24 HB3 0.14 0.13 -0.02 -0.04 2.79 3.00 1v7pA1 ASN 24 HD21 0.14 -0.01 0.02 -0.04 7.03 7.14 1v7pA1 ASN 24 HD22 0.13 0.12 0.06 -0.04 7.74 8.00 1v7pA1 TRP 25 H -0.30 0.67 0.32 -0.55 7.97 8.12 1v7pA1 TRP 25 HA -1.65 0.09 0.35 -0.75 4.62 2.66 1v7pA1 TRP 25 HB2 -1.95 0.05 0.21 -0.04 3.23 1.50 1v7pA1 TRP 25 HB3 -1.26 -0.06 0.15 -0.04 3.23 2.01 1v7pA1 TRP 25 HD1 -1.27 0.02 0.08 -0.04 7.22 6.01 1v7pA1 TRP 25 HE1 -0.28 0.28 0.12 -0.04 10.20 10.29 1v7pA1 TRP 25 HE3 -0.80 -0.04 -0.37 -0.04 7.59 6.33 1v7pA1 TRP 25 HZ2 -0.18 0.11 -0.19 -0.04 7.44 7.15 1v7pA1 TRP 25 HZ3 -0.07 0.01 -0.08 -0.04 7.13 6.95 1v7pA1 TRP 25 HH2 -0.11 0.04 -0.06 -0.04 7.19 7.02 1v7pA1 TYR 26 H -0.33 0.14 -0.12 -0.55 8.29 7.43 1v7pA1 TYR 26 HA 0.03 0.11 0.39 -0.75 4.56 4.33 1v7pA1 TYR 26 HB2 0.00 -0.03 0.02 -0.04 3.06 3.01 1v7pA1 TYR 26 HB3 0.04 0.06 -0.00 -0.04 2.98 3.03 1v7pA1 TYR 26 HD2 0.13 0.02 -0.02 -0.04 7.15 7.24 1v7pA1 TYR 26 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.70 1v7pA1 GLU 27 H -0.01 0.10 -0.23 -0.55 8.60 7.91 1v7pA1 GLU 27 HA -0.04 0.09 0.46 -0.75 4.29 4.05 1v7pA1 GLU 27 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.06 1v7pA1 GLU 27 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 1v7pA1 GLU 27 HG2 0.05 -0.07 -0.00 -0.04 2.34 2.28 1v7pA1 GLU 27 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 1v7pA1 ALA 28 H -0.45 0.52 -0.30 -0.55 8.40 7.62 1v7pA1 ALA 28 HA -1.17 0.05 0.35 -0.75 4.34 2.83 1v7pA1 ALA 28 HB3 -1.04 0.04 -0.02 -0.04 1.41 0.36 1v7pA1 GLU 29 H -0.84 0.63 -0.09 -0.55 8.60 7.77 1v7pA1 GLU 29 HA -0.44 -0.06 0.33 -0.75 4.29 3.36 1v7pA1 GLU 29 HB2 -1.49 -0.02 0.10 -0.04 2.09 0.64 1v7pA1 GLU 29 HB3 -0.73 0.10 0.16 -0.04 1.99 1.48 1v7pA1 GLU 29 HG2 -0.20 -0.01 -0.03 -0.04 2.34 2.06 1v7pA1 GLU 29 HG3 -0.16 0.04 -0.33 -0.04 2.34 1.86 1v7pA1 ARG 30 H -0.20 0.48 -0.27 -0.55 8.46 7.92 1v7pA1 ARG 30 HA -0.07 0.03 0.36 -0.75 4.34 3.91 1v7pA1 ARG 30 HB2 -0.03 0.04 0.10 -0.04 1.90 1.98 1v7pA1 ARG 30 HB3 -0.02 0.04 0.13 -0.04 1.80 1.91 1v7pA1 ARG 30 HG2 0.01 0.02 -0.20 -0.04 1.67 1.45 1v7pA1 ARG 30 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 1v7pA1 ARG 30 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1v7pA1 ARG 30 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 1v7pA1 PHE 31 H 0.05 0.60 -0.19 -0.55 8.34 8.25 1v7pA1 PHE 31 HA 0.01 -0.01 0.32 -0.75 4.62 4.18 1v7pA1 PHE 31 HB2 0.04 0.01 0.09 -0.04 3.15 3.25 1v7pA1 PHE 31 HB3 0.05 0.13 0.11 -0.04 3.06 3.31 1v7pA1 PHE 31 HD2 0.23 -0.00 -0.13 -0.04 7.28 7.34 1v7pA1 PHE 31 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 1v7pA1 PHE 31 HZ 0.08 -0.00 -0.08 -0.04 7.32 7.28 1v7pA1 CYS 32 H 0.07 0.50 -0.28 -0.55 8.50 8.25 1v7pA1 CYS 32 HA 0.09 -0.01 0.28 -0.75 4.58 4.18 1v7pA1 CYS 32 HB2 -0.03 0.12 -0.11 -0.04 2.97 2.91 1v7pA1 CYS 32 HB3 0.10 -0.03 -0.24 -0.04 2.97 2.76 1v7pA1 THR 33 H -0.11 0.50 -0.28 -0.55 8.28 7.84 1v7pA1 THR 33 HA -0.25 0.22 0.34 -0.75 4.39 3.94 1v7pA1 THR 33 HB -0.16 -0.06 0.10 -0.04 4.32 4.16 1v7pA1 THR 33 HG23 -0.17 0.10 0.06 -0.04 1.22 1.17 1v7pA1 GLU 34 H -0.19 0.42 -0.49 -0.55 8.60 7.80 1v7pA1 GLU 34 HA -0.14 0.04 0.51 -0.75 4.29 3.94 1v7pA1 GLU 34 HB2 -0.32 0.30 0.13 -0.04 2.09 2.16 1v7pA1 GLU 34 HB3 -0.18 -0.10 0.02 -0.04 1.99 1.70 1v7pA1 GLU 34 HG2 -0.08 -0.07 -0.01 -0.04 2.34 2.15 1v7pA1 GLU 34 HG3 -0.08 0.14 -0.03 -0.04 2.34 2.32 1v7pA1 GLN 35 H -0.20 0.42 -0.29 -0.55 8.47 7.86 1v7pA1 GLN 35 HA -0.18 0.07 0.51 -0.75 4.36 4.00 1v7pA1 GLN 35 HB2 0.07 0.07 0.02 -0.04 2.15 2.26 1v7pA1 GLN 35 HB3 0.11 -0.07 0.01 -0.04 2.02 2.03 1v7pA1 GLN 35 HG2 -0.22 0.18 0.04 -0.04 2.40 2.36 1v7pA1 GLN 35 HG3 0.38 -0.09 -0.08 -0.04 2.39 2.56 1v7pA1 GLN 35 HE21 -0.68 -0.07 -0.13 -0.04 6.97 6.05 1v7pA1 GLN 35 HE22 -1.16 0.37 -0.07 -0.04 7.69 6.80 1v7pA1 ALA 36 H -0.30 0.41 -0.15 -0.55 8.40 7.81 1v7pA1 ALA 36 HA -0.46 0.09 0.40 -0.75 4.34 3.62 1v7pA1 ALA 36 HB3 -1.21 0.03 -0.10 -0.04 1.41 0.09 1v7pA1 LYS 37 H -0.26 0.15 0.12 -0.55 8.42 7.87 1v7pA1 LYS 37 HA -0.13 0.10 0.40 -0.75 4.32 3.93 1v7pA1 LYS 37 HB2 -0.11 0.00 0.15 -0.04 1.87 1.87 1v7pA1 LYS 37 HB3 -0.10 -0.04 0.13 -0.04 1.79 1.74 1v7pA1 LYS 37 HG2 -0.04 0.03 -0.22 -0.04 1.46 1.18 1v7pA1 LYS 37 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 1v7pA1 LYS 37 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.62 1v7pA1 LYS 37 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 1v7pA1 LYS 37 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1v7pA1 LYS 37 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1v7pA1 ASP 38 H -0.11 0.02 -0.25 -0.55 8.40 7.52 1v7pA1 ASP 38 HA -0.05 0.28 0.95 -0.75 4.63 5.05 1v7pA1 ASP 38 HB2 0.13 0.02 0.17 -0.04 2.71 2.98 1v7pA1 ASP 38 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.67 1v7pA1 GLY 39 H -0.22 0.57 -0.26 -0.55 8.43 7.98 1v7pA1 GLY 39 HA2 0.08 0.14 0.55 -0.51 4.01 4.27 1v7pA1 GLY 39 HA3 -0.12 0.16 0.29 -0.51 4.01 3.84 1v7pA1 HIS 40 H 0.14 0.46 0.34 -0.55 8.41 8.81 1v7pA1 HIS 40 HA -0.04 0.08 0.49 -0.75 4.63 4.41 1v7pA1 HIS 40 HB2 0.04 0.02 -0.06 -0.04 3.26 3.21 1v7pA1 HIS 40 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.22 1v7pA1 HIS 40 HD2 0.04 0.07 -0.22 -0.04 6.97 6.81 1v7pA1 HIS 40 HE1 0.01 -0.07 0.01 -0.04 7.75 7.65 1v7pA1 LEU 41 H -0.04 0.08 0.15 -0.55 8.37 8.02 1v7pA1 LEU 41 HA 0.04 0.17 0.58 -0.75 4.35 4.38 1v7pA1 LEU 41 HB2 -0.22 -0.04 0.06 -0.04 1.64 1.40 1v7pA1 LEU 41 HB3 -0.08 -0.04 -0.17 -0.04 1.64 1.31 1v7pA1 LEU 41 HG -0.54 -0.05 -0.16 -0.04 1.64 0.84 1v7pA1 LEU 41 HD13 -1.30 0.03 -0.16 -0.04 0.93 -0.54 1v7pA1 LEU 41 HD23 -0.11 0.03 -0.17 -0.04 0.89 0.59 1v7pA1 VAL 42 H 0.09 0.60 0.29 -0.55 8.24 8.67 1v7pA1 VAL 42 HA 0.08 0.06 0.27 -0.75 4.13 3.78 1v7pA1 VAL 42 HB 0.15 0.07 -0.13 -0.04 2.12 2.16 1v7pA1 VAL 42 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 1v7pA1 VAL 42 HG23 0.20 -0.01 -0.24 -0.04 0.95 0.87 1v7pA1 SER 43 H 0.05 0.23 0.14 -0.55 8.46 8.33 1v7pA1 SER 43 HA -0.04 0.10 0.76 -0.75 4.49 4.56 1v7pA1 SER 43 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.84 1v7pA1 SER 43 HB3 0.00 0.12 -0.03 -0.04 3.93 3.98 1v7pA1 ILE 44 H -0.05 0.23 -0.02 -0.55 8.25 7.85 1v7pA1 ILE 44 HA 0.13 0.11 0.81 -0.75 4.18 4.48 1v7pA1 ILE 44 HB 0.27 0.02 0.08 -0.04 1.89 2.21 1v7pA1 ILE 44 HG12 0.09 0.05 -0.26 -0.04 1.49 1.34 1v7pA1 ILE 44 HG13 -0.02 -0.06 -0.42 -0.04 1.21 0.66 1v7pA1 ILE 44 HG23 0.33 -0.02 -0.14 -0.04 0.93 1.07 1v7pA1 ILE 44 HD13 0.07 0.02 -0.12 -0.04 0.88 0.82 1v7pA1 GLN 45 H 0.13 0.19 0.02 -0.55 8.47 8.27 1v7pA1 GLN 45 HA 0.16 0.24 0.76 -0.75 4.36 4.77 1v7pA1 GLN 45 HB2 0.09 -0.01 0.01 -0.04 2.15 2.20 1v7pA1 GLN 45 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 1v7pA1 GLN 45 HG2 0.07 0.04 -0.25 -0.04 2.40 2.22 1v7pA1 GLN 45 HG3 0.07 0.00 -0.27 -0.04 2.39 2.14 1v7pA1 GLN 45 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1v7pA1 GLN 45 HE22 0.02 0.00 -0.10 -0.04 7.69 7.57 1v7pA1 SER 46 H 0.15 0.19 -0.08 -0.55 8.46 8.19 1v7pA1 SER 46 HA 0.09 0.21 0.55 -0.75 4.49 4.59 1v7pA1 SER 46 HB2 0.08 0.01 0.14 -0.04 3.95 4.14 1v7pA1 SER 46 HB3 0.10 0.21 -0.20 -0.04 3.93 3.99 1v7pA1 ARG 47 H 0.06 0.25 0.14 -0.55 8.46 8.35 1v7pA1 ARG 47 HA 0.06 0.16 0.41 -0.75 4.34 4.22 1v7pA1 ARG 47 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 1v7pA1 ARG 47 HB3 0.03 0.01 0.05 -0.04 1.80 1.86 1v7pA1 ARG 47 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1v7pA1 ARG 47 HG3 0.01 0.04 0.06 -0.04 1.67 1.74 1v7pA1 ARG 47 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.17 1v7pA1 ARG 47 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.16 1v7pA1 GLU 48 H 0.09 0.08 -0.16 -0.55 8.60 8.06 1v7pA1 GLU 48 HA 0.09 0.15 0.43 -0.75 4.29 4.20 1v7pA1 GLU 48 HB2 0.12 -0.05 0.07 -0.04 2.09 2.19 1v7pA1 GLU 48 HB3 0.21 0.07 -0.09 -0.04 1.99 2.14 1v7pA1 GLU 48 HG2 0.07 -0.02 0.01 -0.04 2.34 2.36 1v7pA1 GLU 48 HG3 0.09 0.05 0.00 -0.04 2.34 2.44 1v7pA1 GLU 49 H 0.12 0.05 -0.26 -0.55 8.60 7.97 1v7pA1 GLU 49 HA -0.39 0.11 0.44 -0.75 4.29 3.69 1v7pA1 GLU 49 HB2 0.17 -0.02 0.08 -0.04 2.09 2.27 1v7pA1 GLU 49 HB3 0.11 -0.03 0.11 -0.04 1.99 2.13 1v7pA1 GLU 49 HG2 0.04 0.03 -0.08 -0.04 2.34 2.29 1v7pA1 GLU 49 HG3 -0.16 0.04 0.04 -0.04 2.34 2.22 1v7pA1 GLY 50 H 0.10 0.39 -0.26 -0.55 8.43 8.11 1v7pA1 GLY 50 HA2 0.10 0.03 0.36 -0.51 4.01 3.99 1v7pA1 GLY 50 HA3 0.14 0.09 0.30 -0.51 4.01 4.04 1v7pA1 ASN 51 H 0.08 0.40 -0.18 -0.55 8.53 8.28 1v7pA1 ASN 51 HA 0.14 0.07 0.42 -0.75 4.76 4.63 1v7pA1 ASN 51 HB2 0.09 0.07 0.17 -0.04 2.88 3.17 1v7pA1 ASN 51 HB3 0.11 -0.02 -0.00 -0.04 2.79 2.83 1v7pA1 ASN 51 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.94 1v7pA1 ASN 51 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.73 1v7pA1 PHE 52 H 0.02 0.40 -0.22 -0.55 8.34 7.99 1v7pA1 PHE 52 HA -0.15 0.03 0.45 -0.75 4.62 4.20 1v7pA1 PHE 52 HB2 -0.40 -0.04 0.10 -0.04 3.15 2.77 1v7pA1 PHE 52 HB3 -0.72 0.08 0.21 -0.04 3.06 2.60 1v7pA1 PHE 52 HD2 -0.58 -0.02 -0.02 -0.04 7.28 6.62 1v7pA1 PHE 52 HE2 -1.03 0.00 -0.11 -0.04 7.38 6.20 1v7pA1 PHE 52 HZ -0.19 0.02 -0.23 -0.04 7.32 6.88 1v7pA1 VAL 53 H -0.22 0.63 -0.06 -0.55 8.24 8.04 1v7pA1 VAL 53 HA -0.69 -0.00 0.35 -0.75 4.13 3.03 1v7pA1 VAL 53 HB -0.11 0.11 0.10 -0.04 2.12 2.18 1v7pA1 VAL 53 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.62 1v7pA1 VAL 53 HG23 -0.09 0.04 -0.05 -0.04 0.95 0.81 1v7pA1 ALA 54 H -0.21 0.60 -0.15 -0.55 8.40 8.09 1v7pA1 ALA 54 HA -0.16 0.03 0.31 -0.75 4.34 3.77 1v7pA1 ALA 54 HB3 -0.52 0.07 0.02 -0.04 1.41 0.94 1v7pA1 GLN 55 H -0.20 0.46 -0.29 -0.55 8.47 7.89 1v7pA1 GLN 55 HA -0.09 -0.00 0.46 -0.75 4.36 3.98 1v7pA1 GLN 55 HB2 -0.04 -0.02 0.12 -0.04 2.15 2.17 1v7pA1 GLN 55 HB3 -0.15 0.15 0.21 -0.04 2.02 2.19 1v7pA1 GLN 55 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1v7pA1 GLN 55 HG3 -0.10 0.02 -0.27 -0.04 2.39 2.00 1v7pA1 GLN 55 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 1v7pA1 GLN 55 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 1v7pA1 LEU 56 H -0.47 0.56 -0.12 -0.55 8.37 7.80 1v7pA1 LEU 56 HA -0.31 -0.02 0.37 -0.75 4.35 3.64 1v7pA1 LEU 56 HB2 -0.91 0.02 0.09 -0.04 1.64 0.80 1v7pA1 LEU 56 HB3 -0.53 0.16 0.14 -0.04 1.64 1.37 1v7pA1 LEU 56 HG -0.33 -0.03 -0.19 -0.04 1.64 1.05 1v7pA1 LEU 56 HD13 -0.22 -0.00 0.03 -0.04 0.93 0.70 1v7pA1 LEU 56 HD23 -0.29 -0.03 -0.14 -0.04 0.89 0.40 1v7pA1 VAL 57 H -0.29 0.52 -0.32 -0.55 8.24 7.60 1v7pA1 VAL 57 HA -0.61 0.13 0.83 -0.75 4.13 3.73 1v7pA1 VAL 57 HB -0.36 -0.09 0.06 -0.04 2.12 1.69 1v7pA1 VAL 57 HG13 -0.30 -0.00 -0.15 -0.04 0.97 0.48 1v7pA1 VAL 57 HG23 -0.29 0.08 -0.15 -0.04 0.95 0.55 1v7pA1 SER 58 H -0.15 0.49 -0.34 -0.55 8.46 7.91 1v7pA1 SER 58 HA 0.13 0.07 0.35 -0.75 4.49 4.29 1v7pA1 SER 58 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 1v7pA1 SER 58 HB3 -0.03 0.12 0.19 -0.04 3.93 4.17 1v7pA1 GLY 59 H -0.17 0.22 -0.35 -0.55 8.43 7.57 1v7pA1 GLY 59 HA2 -0.04 0.04 0.37 -0.51 4.01 3.87 1v7pA1 GLY 59 HA3 -0.11 0.04 0.26 -0.51 4.01 3.69 1v7pA1 PHE 60 H 0.05 0.64 -0.55 -0.55 8.34 7.93 1v7pA1 PHE 60 HA 0.11 0.03 0.55 -0.75 4.62 4.55 1v7pA1 PHE 60 HB2 -0.13 0.31 0.04 -0.04 3.15 3.34 1v7pA1 PHE 60 HB3 -0.03 -0.02 0.04 -0.04 3.06 3.02 1v7pA1 PHE 60 HD2 -0.20 0.02 -0.09 -0.04 7.28 6.96 1v7pA1 PHE 60 HE2 -0.16 -0.02 -0.10 -0.04 7.38 7.06 1v7pA1 PHE 60 HZ -0.20 -0.10 -0.46 -0.04 7.32 6.52 1v7pA1 MET 61 H 0.28 0.48 -0.31 -0.55 8.47 8.37 1v7pA1 MET 61 HA 0.18 0.05 0.34 -0.75 4.52 4.33 1v7pA1 MET 61 HB2 0.09 -0.00 0.07 -0.04 2.15 2.27 1v7pA1 MET 61 HB3 0.04 -0.05 0.03 -0.04 2.03 2.01 1v7pA1 MET 61 HG2 0.14 0.31 0.18 -0.04 2.63 3.22 1v7pA1 MET 61 HG3 0.01 -0.07 0.07 -0.04 2.56 2.52 1v7pA1 MET 61 HE3 -0.15 0.01 0.06 -0.04 2.10 1.97 1v7pA1 HIS 62 H 0.52 0.16 -0.32 -0.55 8.41 8.22 1v7pA1 HIS 62 HA 0.03 0.15 0.64 -0.75 4.63 4.70 1v7pA1 HIS 62 HB2 0.02 -0.04 0.10 -0.04 3.26 3.31 1v7pA1 HIS 62 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 1v7pA1 HIS 62 HD2 0.02 -0.05 -0.03 -0.04 6.97 6.86 1v7pA1 HIS 62 HE1 0.10 -0.00 0.03 -0.04 7.75 7.84 1v7pA1 ARG 63 H 0.03 0.32 -0.34 -0.55 8.46 7.92 1v7pA1 ARG 63 HA -0.28 -0.01 0.43 -0.75 4.34 3.73 1v7pA1 ARG 63 HB2 -0.07 0.31 0.13 -0.04 1.90 2.23 1v7pA1 ARG 63 HB3 -0.16 -0.23 0.18 -0.04 1.80 1.55 1v7pA1 ARG 63 HG2 -0.24 -0.05 0.07 -0.04 1.67 1.41 1v7pA1 ARG 63 HG3 -0.05 0.00 0.09 -0.04 1.67 1.67 1v7pA1 ARG 63 HD2 -0.44 -0.05 0.06 -0.04 3.22 2.74 1v7pA1 ARG 63 HD3 -0.73 0.06 0.09 -0.04 3.22 2.61 1v7pA1 SER 64 H -0.09 0.05 0.19 -0.55 8.46 8.06 1v7pA1 SER 64 HA -0.02 0.19 0.56 -0.75 4.49 4.46 1v7pA1 SER 64 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 1v7pA1 SER 64 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1v7pA1 GLU 65 H -0.05 0.01 -0.06 -0.55 8.60 7.95 1v7pA1 GLU 65 HA 0.07 0.03 0.62 -0.75 4.29 4.26 1v7pA1 GLU 65 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 1v7pA1 GLU 65 HB3 0.25 -0.04 0.13 -0.04 1.99 2.30 1v7pA1 GLU 65 HG2 0.01 0.14 0.16 -0.04 2.34 2.61 1v7pA1 GLU 65 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1v7pA1 ILE 66 H 0.05 0.08 0.21 -0.55 8.25 8.04 1v7pA1 ILE 66 HA -0.09 0.19 0.54 -0.75 4.18 4.07 1v7pA1 ILE 66 HB -0.35 -0.02 0.11 -0.04 1.89 1.59 1v7pA1 ILE 66 HG12 -0.03 0.05 0.01 -0.04 1.49 1.47 1v7pA1 ILE 66 HG13 -0.01 0.10 0.07 -0.04 1.21 1.33 1v7pA1 ILE 66 HG23 -0.34 -0.03 0.04 -0.04 0.93 0.56 1v7pA1 ILE 66 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1v7pA1 TYR 67 H -0.22 0.05 -0.08 -0.55 8.29 7.48 1v7pA1 TYR 67 HA -0.13 0.42 1.05 -0.75 4.56 5.15 1v7pA1 TYR 67 HB2 -1.89 -0.04 -0.13 -0.04 3.06 0.97 1v7pA1 TYR 67 HB3 -0.70 -0.02 -0.11 -0.04 2.98 2.11 1v7pA1 TYR 67 HD2 -0.41 0.09 -0.21 -0.04 7.15 6.58 1v7pA1 TYR 67 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.76 1v7pA1 VAL 68 H -0.12 0.33 0.14 -0.55 8.24 8.04 1v7pA1 VAL 68 HA -0.20 0.34 0.74 -0.75 4.13 4.25 1v7pA1 VAL 68 HB -0.27 -0.11 0.03 -0.04 2.12 1.72 1v7pA1 VAL 68 HG13 -0.06 0.04 -0.28 -0.04 0.97 0.64 1v7pA1 VAL 68 HG23 -0.58 0.01 -0.29 -0.04 0.95 0.05 1v7pA1 TRP 69 H 0.08 0.59 0.20 -0.55 7.97 8.30 1v7pA1 TRP 69 HA 0.04 0.05 0.53 -0.75 4.62 4.48 1v7pA1 TRP 69 HB2 0.09 -0.01 0.13 -0.04 3.23 3.40 1v7pA1 TRP 69 HB3 -0.09 0.01 -0.02 -0.04 3.23 3.09 1v7pA1 TRP 69 HD1 0.01 0.10 -0.07 -0.04 7.22 7.21 1v7pA1 TRP 69 HE1 0.07 0.29 0.23 -0.04 10.20 10.75 1v7pA1 TRP 69 HE3 0.17 0.24 -0.01 -0.04 7.59 7.95 1v7pA1 TRP 69 HZ2 0.16 0.23 0.01 -0.04 7.44 7.80 1v7pA1 TRP 69 HZ3 0.01 -0.07 -0.47 -0.04 7.13 6.55 1v7pA1 TRP 69 HH2 0.08 -0.01 -0.59 -0.04 7.19 6.62 1v7pA1 ILE 70 H 0.39 0.55 0.49 -0.55 8.25 9.13 1v7pA1 ILE 70 HA 0.05 0.15 0.83 -0.75 4.18 4.45 1v7pA1 ILE 70 HB -0.21 0.04 0.06 -0.04 1.89 1.74 1v7pA1 ILE 70 HG12 -0.08 0.15 -0.23 -0.04 1.49 1.30 1v7pA1 ILE 70 HG13 -0.16 -0.25 -0.23 -0.04 1.21 0.53 1v7pA1 ILE 70 HG23 -0.13 0.02 -0.17 -0.04 0.93 0.60 1v7pA1 ILE 70 HD13 -1.08 -0.01 -0.19 -0.04 0.88 -0.44 1v7pA1 GLY 71 H 0.00 0.85 0.07 -0.55 8.43 8.81 1v7pA1 GLY 71 HA2 0.20 0.03 0.30 -0.51 4.01 4.03 1v7pA1 GLY 71 HA3 0.07 0.11 0.23 -0.51 4.01 3.91 1v7pA1 LEU 72 H 0.07 0.22 -0.49 -0.55 8.37 7.63 1v7pA1 LEU 72 HA -0.03 0.18 0.85 -0.75 4.35 4.59 1v7pA1 LEU 72 HB2 -0.27 -0.03 -0.06 -0.04 1.64 1.24 1v7pA1 LEU 72 HB3 -0.16 -0.05 0.02 -0.04 1.64 1.41 1v7pA1 LEU 72 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 1v7pA1 LEU 72 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1v7pA1 LEU 72 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1v7pA1 ARG 73 H -0.14 0.31 0.24 -0.55 8.46 8.33 1v7pA1 ARG 73 HA -0.29 0.10 0.55 -0.75 4.34 3.94 1v7pA1 ARG 73 HB2 -0.73 0.17 0.17 -0.04 1.90 1.47 1v7pA1 ARG 73 HB3 -1.15 0.02 -0.14 -0.04 1.80 0.49 1v7pA1 ARG 73 HG2 -0.72 0.01 -0.19 -0.04 1.67 0.73 1v7pA1 ARG 73 HG3 -0.41 -0.06 -0.41 -0.04 1.67 0.75 1v7pA1 ARG 73 HD2 -0.68 0.11 -0.21 -0.04 3.22 2.40 1v7pA1 ARG 73 HD3 -2.22 -0.06 -0.13 -0.04 3.22 0.76 1v7pA1 ASP 74 H -0.24 0.63 0.28 -0.55 8.40 8.53 1v7pA1 ASP 74 HA -0.10 0.07 0.80 -0.75 4.63 4.65 1v7pA1 ASP 74 HB2 -0.09 -0.00 0.07 -0.04 2.71 2.64 1v7pA1 ASP 74 HB3 -0.12 0.05 0.18 -0.04 2.70 2.77 1v7pA1 ARG 75 H -0.09 0.15 0.11 -0.55 8.46 8.07 1v7pA1 ARG 75 HA -0.13 0.17 0.42 -0.75 4.34 4.05 1v7pA1 ARG 75 HB2 -0.04 -0.03 0.04 -0.04 1.90 1.82 1v7pA1 ARG 75 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 1v7pA1 ARG 75 HG2 -0.10 0.02 -0.07 -0.04 1.67 1.49 1v7pA1 ARG 75 HG3 -0.09 0.02 0.04 -0.04 1.67 1.60 1v7pA1 ARG 75 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1v7pA1 ARG 75 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1v7pA1 ARG 76 H -0.06 -0.01 -0.37 -0.55 8.46 7.46 1v7pA1 ARG 76 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1v7pA1 ARG 76 HB2 -0.02 -0.09 0.13 -0.04 1.90 1.87 1v7pA1 ARG 76 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.76 1v7pA1 ARG 76 HG2 -0.06 0.01 -0.15 -0.04 1.67 1.44 1v7pA1 ARG 76 HG3 -0.03 0.08 -0.32 -0.04 1.67 1.36 1v7pA1 ARG 76 HD2 -0.04 0.24 -0.15 -0.04 3.22 3.24 1v7pA1 ARG 76 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 1v7pA1 GLU 77 H -0.02 0.05 0.18 -0.55 8.60 8.26 1v7pA1 GLU 77 HA -0.02 0.15 0.53 -0.75 4.29 4.19 1v7pA1 GLU 77 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.10 1v7pA1 GLU 77 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1v7pA1 GLU 77 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 1v7pA1 GLU 77 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.33 1v7pA1 GLU 78 H -0.01 -0.05 -0.06 -0.55 8.60 7.92 1v7pA1 GLU 78 HA 0.01 0.05 0.39 -0.75 4.29 3.99 1v7pA1 GLU 78 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1v7pA1 GLU 78 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1v7pA1 GLU 78 HG2 0.00 0.10 0.04 -0.04 2.34 2.44 1v7pA1 GLU 78 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1v7pA1 GLN 79 H 0.05 0.11 0.12 -0.55 8.47 8.21 1v7pA1 GLN 79 HA -0.03 0.21 0.60 -0.75 4.36 4.38 1v7pA1 GLN 79 HB2 0.23 -0.01 0.06 -0.04 2.15 2.39 1v7pA1 GLN 79 HB3 0.06 -0.08 0.10 -0.04 2.02 2.07 1v7pA1 GLN 79 HG2 0.04 0.01 0.01 -0.04 2.40 2.42 1v7pA1 GLN 79 HG3 0.06 0.08 -0.03 -0.04 2.39 2.46 1v7pA1 GLN 79 HE21 0.06 0.00 -0.00 -0.04 6.97 6.99 1v7pA1 GLN 79 HE22 0.05 0.06 0.00 -0.04 7.69 7.76 1v7pA1 GLN 80 H 0.01 0.22 -0.19 -0.55 8.47 7.96 1v7pA1 GLN 80 HA -0.12 0.13 0.51 -0.75 4.36 4.12 1v7pA1 GLN 80 HB2 -0.03 -0.10 0.09 -0.04 2.15 2.07 1v7pA1 GLN 80 HB3 -0.01 0.07 -0.14 -0.04 2.02 1.90 1v7pA1 GLN 80 HG2 0.00 0.16 -0.32 -0.04 2.40 2.20 1v7pA1 GLN 80 HG3 0.10 0.01 -0.12 -0.04 2.39 2.34 1v7pA1 GLN 80 HE21 0.06 -0.01 -0.09 -0.04 6.97 6.89 1v7pA1 GLN 80 HE22 0.01 0.16 -0.13 -0.04 7.69 7.69 1v7pA1 CYS 81 H -0.06 0.09 0.10 -0.55 8.50 8.08 1v7pA1 CYS 81 HA -0.04 0.19 0.69 -0.75 4.58 4.67 1v7pA1 CYS 81 HB2 -0.04 -0.01 0.04 -0.04 2.97 2.92 1v7pA1 CYS 81 HB3 -0.03 0.02 0.02 -0.04 2.97 2.94 1v7pA1 ASN 82 H -0.04 -0.02 0.04 -0.55 8.53 7.96 1v7pA1 ASN 82 HA -0.03 0.10 0.43 -0.75 4.76 4.50 1v7pA1 ASN 82 HB2 -0.04 -0.05 0.13 -0.04 2.88 2.89 1v7pA1 ASN 82 HB3 -0.08 -0.01 0.06 -0.04 2.79 2.72 1v7pA1 ASN 82 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1v7pA1 ASN 82 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.65 1v7pA1 PRO 83 HA -0.03 0.14 0.58 -0.51 4.44 4.62 1v7pA1 PRO 83 HB2 0.00 -0.01 0.06 -0.04 2.28 2.30 1v7pA1 PRO 83 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1v7pA1 PRO 83 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1v7pA1 PRO 83 HG3 -0.00 0.02 0.08 -0.04 2.03 2.10 1v7pA1 PRO 83 HD2 -0.02 0.02 0.25 -0.04 3.68 3.90 1v7pA1 PRO 83 HD3 -0.02 0.26 0.27 -0.04 3.65 4.12 1v7pA1 GLU 84 H -0.04 0.13 -0.13 -0.55 8.60 8.00 1v7pA1 GLU 84 HA -0.01 0.12 0.94 -0.75 4.29 4.59 1v7pA1 GLU 84 HB2 0.05 -0.02 -0.12 -0.04 2.09 1.95 1v7pA1 GLU 84 HB3 0.10 0.07 -0.29 -0.04 1.99 1.83 1v7pA1 GLU 84 HG2 0.05 0.07 -0.39 -0.04 2.34 2.02 1v7pA1 GLU 84 HG3 0.02 -0.19 -0.45 -0.04 2.34 1.68 1v7pA1 TRP 85 H 0.31 0.63 0.07 -0.55 7.97 8.43 1v7pA1 TRP 85 HA 0.03 0.13 0.49 -0.75 4.62 4.51 1v7pA1 TRP 85 HB2 0.02 -0.06 0.01 -0.04 3.23 3.15 1v7pA1 TRP 85 HB3 0.02 -0.12 0.13 -0.04 3.23 3.21 1v7pA1 TRP 85 HD1 0.02 0.16 -0.41 -0.04 7.22 6.95 1v7pA1 TRP 85 HE1 0.03 -0.02 0.00 -0.04 10.20 10.17 1v7pA1 TRP 85 HE3 0.01 -0.07 0.05 -0.04 7.59 7.53 1v7pA1 TRP 85 HZ2 -0.01 0.13 0.02 -0.04 7.44 7.54 1v7pA1 TRP 85 HZ3 -0.03 0.00 -0.00 -0.04 7.13 7.06 1v7pA1 TRP 85 HH2 -0.10 -0.01 -0.01 -0.04 7.19 7.02 1v7pA1 ASN 86 H 0.35 0.15 0.14 -0.55 8.53 8.63 1v7pA1 ASN 86 HA 0.11 0.14 0.38 -0.75 4.76 4.64 1v7pA1 ASN 86 HB2 0.09 0.06 0.05 -0.04 2.88 3.03 1v7pA1 ASN 86 HB3 0.13 0.03 0.13 -0.04 2.79 3.05 1v7pA1 ASN 86 HD21 0.06 0.01 -0.00 -0.04 7.03 7.05 1v7pA1 ASN 86 HD22 0.07 0.04 -0.01 -0.04 7.74 7.80 1v7pA1 ASP 87 H 0.16 0.01 -0.23 -0.55 8.40 7.80 1v7pA1 ASP 87 HA 0.06 0.20 0.55 -0.75 4.63 4.69 1v7pA1 ASP 87 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1v7pA1 ASP 87 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 1v7pA1 GLY 88 H 0.13 0.47 -0.71 -0.55 8.43 7.78 1v7pA1 GLY 88 HA2 0.08 0.07 0.22 -0.51 4.01 3.87 1v7pA1 GLY 88 HA3 0.06 0.11 0.46 -0.51 4.01 4.13 1v7pA1 SER 89 H 0.14 -0.05 -0.48 -0.55 8.46 7.53 1v7pA1 SER 89 HA 0.10 0.11 0.46 -0.75 4.49 4.41 1v7pA1 SER 89 HB2 0.10 0.06 0.05 -0.04 3.95 4.12 1v7pA1 SER 89 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 1v7pA1 LYS 90 H 0.12 0.08 0.16 -0.55 8.42 8.23 1v7pA1 LYS 90 HA 0.10 0.25 0.59 -0.75 4.32 4.51 1v7pA1 LYS 90 HB2 0.09 -0.09 0.08 -0.04 1.87 1.91 1v7pA1 LYS 90 HB3 0.07 0.12 0.01 -0.04 1.79 1.95 1v7pA1 LYS 90 HG2 0.06 -0.06 0.11 -0.04 1.46 1.53 1v7pA1 LYS 90 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1v7pA1 LYS 90 HD2 0.04 0.05 0.06 -0.04 1.69 1.79 1v7pA1 LYS 90 HD3 0.05 0.06 -0.05 -0.04 1.68 1.70 1v7pA1 LYS 90 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 1v7pA1 LYS 90 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1v7pA1 ILE 91 H 0.00 0.63 0.23 -0.55 8.25 8.56 1v7pA1 ILE 91 HA 0.21 0.02 0.58 -0.75 4.18 4.23 1v7pA1 ILE 91 HB -0.15 0.11 -0.02 -0.04 1.89 1.78 1v7pA1 ILE 91 HG12 -1.70 -0.06 -0.22 -0.04 1.49 -0.54 1v7pA1 ILE 91 HG13 -0.39 -0.08 -0.37 -0.04 1.21 0.33 1v7pA1 ILE 91 HG23 -0.24 -0.00 -0.27 -0.04 0.93 0.38 1v7pA1 ILE 91 HD13 -0.48 0.09 -0.30 -0.04 0.88 0.15 1v7pA1 ILE 92 H 0.26 0.09 0.08 -0.55 8.25 8.13 1v7pA1 ILE 92 HA 0.07 0.18 0.77 -0.75 4.18 4.45 1v7pA1 ILE 92 HB 0.15 -0.12 0.14 -0.04 1.89 2.02 1v7pA1 ILE 92 HG12 0.07 0.07 -0.14 -0.04 1.49 1.45 1v7pA1 ILE 92 HG13 0.12 0.01 -0.62 -0.04 1.21 0.68 1v7pA1 ILE 92 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.89 1v7pA1 ILE 92 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 1v7pA1 TYR 93 H 0.28 0.09 0.15 -0.55 8.29 8.26 1v7pA1 TYR 93 HA 0.04 0.10 0.53 -0.75 4.56 4.48 1v7pA1 TYR 93 HB2 0.05 0.01 0.12 -0.04 3.06 3.19 1v7pA1 TYR 93 HB3 0.09 -0.03 0.14 -0.04 2.98 3.14 1v7pA1 TYR 93 HD2 0.04 -0.03 -0.10 -0.04 7.15 7.02 1v7pA1 TYR 93 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.70 1v7pA1 VAL 94 H -0.56 0.31 0.27 -0.55 8.24 7.71 1v7pA1 VAL 94 HA -0.40 0.13 0.64 -0.75 4.13 3.75 1v7pA1 VAL 94 HB -0.67 -0.09 0.02 -0.04 2.12 1.34 1v7pA1 VAL 94 HG13 -0.10 0.03 -0.37 -0.04 0.97 0.49 1v7pA1 VAL 94 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 1v7pA1 ASN 95 H -0.69 0.16 -0.03 -0.55 8.53 7.42 1v7pA1 ASN 95 HA -0.24 0.21 0.74 -0.75 4.76 4.71 1v7pA1 ASN 95 HB2 -0.25 0.03 -0.22 -0.04 2.88 2.40 1v7pA1 ASN 95 HB3 -0.15 -0.02 0.07 -0.04 2.79 2.65 1v7pA1 ASN 95 HD21 0.03 0.00 -0.01 -0.04 7.03 7.02 1v7pA1 ASN 95 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 1v7pA1 TRP 96 H -0.12 0.11 -0.07 -0.55 7.97 7.34 1v7pA1 TRP 96 HA -0.01 0.05 0.47 -0.75 4.62 4.38 1v7pA1 TRP 96 HB2 -0.03 -0.02 0.01 -0.04 3.23 3.16 1v7pA1 TRP 96 HB3 -0.01 0.03 -0.09 -0.04 3.23 3.12 1v7pA1 TRP 96 HD1 -0.06 0.00 -0.05 -0.04 7.22 7.07 1v7pA1 TRP 96 HE1 -0.10 -0.00 -0.15 -0.04 10.20 9.91 1v7pA1 TRP 96 HE3 -0.00 -0.03 0.01 -0.04 7.59 7.53 1v7pA1 TRP 96 HZ2 -0.13 -0.01 -0.05 -0.04 7.44 7.21 1v7pA1 TRP 96 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 1v7pA1 TRP 96 HH2 -0.06 0.00 -0.01 -0.04 7.19 7.08 1v7pA1 LYS 97 H 0.28 0.09 0.17 -0.55 8.42 8.40 1v7pA1 LYS 97 HA 0.10 0.08 0.45 -0.75 4.32 4.20 1v7pA1 LYS 97 HB2 0.11 0.03 0.13 -0.04 1.87 2.10 1v7pA1 LYS 97 HB3 0.14 -0.04 0.05 -0.04 1.79 1.90 1v7pA1 LYS 97 HG2 0.07 0.19 -0.04 -0.04 1.46 1.64 1v7pA1 LYS 97 HG3 0.07 -0.03 0.09 -0.04 1.46 1.55 1v7pA1 LYS 97 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1v7pA1 LYS 97 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 1v7pA1 LYS 97 HE2 0.06 0.13 -0.01 -0.04 2.99 3.13 1v7pA1 LYS 97 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 1v7pA1 GLU 98 H 0.07 0.13 0.15 -0.55 8.60 8.41 1v7pA1 GLU 98 HA 0.07 0.02 0.45 -0.75 4.29 4.07 1v7pA1 GLU 98 HB2 0.05 0.02 0.06 -0.04 2.09 2.17 1v7pA1 GLU 98 HB3 0.05 0.04 0.15 -0.04 1.99 2.19 1v7pA1 GLU 98 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 1v7pA1 GLU 98 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 1v7pA1 GLY 99 H 0.05 0.09 0.21 -0.55 8.43 8.24 1v7pA1 GLY 99 HA2 0.04 -0.05 0.37 -0.51 4.01 3.86 1v7pA1 GLY 99 HA3 0.05 0.21 0.67 -0.51 4.01 4.42 1v7pA1 GLU 100 H 0.05 0.58 -0.17 -0.55 8.60 8.52 1v7pA1 GLU 100 HA -0.06 0.18 0.65 -0.75 4.29 4.30 1v7pA1 GLU 100 HB2 0.22 0.02 0.05 -0.04 2.09 2.33 1v7pA1 GLU 100 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 1v7pA1 GLU 100 HG2 0.10 0.06 -0.20 -0.04 2.34 2.26 1v7pA1 GLU 100 HG3 0.18 -0.07 0.01 -0.04 2.34 2.42 1v7pA1 SER 101 H -0.11 0.01 -0.11 -0.55 8.46 7.70 1v7pA1 SER 101 HA -0.66 0.19 0.75 -0.75 4.49 4.03 1v7pA1 SER 101 HB2 -0.21 -0.03 0.10 -0.04 3.95 3.77 1v7pA1 SER 101 HB3 -0.09 -0.12 0.17 -0.04 3.93 3.85 1v7pA1 LYS 102 H -0.29 0.25 -0.01 -0.55 8.42 7.81 1v7pA1 LYS 102 HA -0.08 0.08 0.62 -0.75 4.32 4.18 1v7pA1 LYS 102 HB2 -0.13 0.01 0.00 -0.04 1.87 1.71 1v7pA1 LYS 102 HB3 -0.07 0.01 -0.53 -0.04 1.79 1.16 1v7pA1 LYS 102 HG2 -0.05 -0.09 -0.35 -0.04 1.46 0.92 1v7pA1 LYS 102 HG3 -0.15 -0.06 -0.78 -0.04 1.46 0.44 1v7pA1 LYS 102 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.52 1v7pA1 LYS 102 HD3 -0.05 0.15 0.06 -0.04 1.68 1.80 1v7pA1 LYS 102 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1v7pA1 LYS 102 HE3 -0.06 0.02 0.04 -0.04 2.99 2.95 1v7pA1 MET 103 H -0.13 0.07 0.07 -0.55 8.47 7.94 1v7pA1 MET 103 HA -0.14 0.19 0.88 -0.75 4.52 4.70 1v7pA1 MET 103 HB2 -0.17 -0.01 0.06 -0.04 2.15 1.99 1v7pA1 MET 103 HB3 -0.17 0.07 0.21 -0.04 2.03 2.09 1v7pA1 MET 103 HG2 -0.15 -0.13 -0.29 -0.04 2.63 2.02 1v7pA1 MET 103 HG3 -0.11 0.18 -0.14 -0.04 2.56 2.45 1v7pA1 MET 103 HE3 -0.08 0.04 -0.29 -0.04 2.10 1.73 1v7pA1 CYS 104 H -0.12 0.38 0.11 -0.55 8.50 8.32 1v7pA1 CYS 104 HA -0.45 0.25 1.05 -0.75 4.58 4.67 1v7pA1 CYS 104 HB2 -0.18 -0.05 -0.00 -0.04 2.97 2.70 1v7pA1 CYS 104 HB3 -0.65 0.12 0.11 -0.04 2.97 2.52 1v7pA1 GLN 105 H -0.02 0.59 0.35 -0.55 8.47 8.84 1v7pA1 GLN 105 HA 0.09 0.26 1.25 -0.75 4.36 5.21 1v7pA1 GLN 105 HB2 -0.05 -0.04 -0.01 -0.04 2.15 2.00 1v7pA1 GLN 105 HB3 0.08 -0.03 -0.06 -0.04 2.02 1.97 1v7pA1 GLN 105 HG2 0.01 0.04 -0.55 -0.04 2.40 1.86 1v7pA1 GLN 105 HG3 -0.02 0.01 -0.34 -0.04 2.39 1.99 1v7pA1 GLN 105 HE21 0.14 -0.00 -0.16 -0.04 6.97 6.92 1v7pA1 GLN 105 HE22 0.05 0.01 -0.19 -0.04 7.69 7.51 1v7pA1 GLY 106 H 0.04 0.47 0.32 -0.55 8.43 8.72 1v7pA1 GLY 106 HA2 0.08 0.12 0.79 -0.51 4.01 4.48 1v7pA1 GLY 106 HA3 -0.08 -0.01 0.18 -0.51 4.01 3.59 1v7pA1 LEU 107 H 0.00 0.66 0.25 -0.55 8.37 8.73 1v7pA1 LEU 107 HA 0.22 0.21 0.44 -0.75 4.35 4.46 1v7pA1 LEU 107 HB2 0.03 -0.06 0.00 -0.04 1.64 1.57 1v7pA1 LEU 107 HB3 0.21 0.03 -0.10 -0.04 1.64 1.74 1v7pA1 LEU 107 HG -0.03 0.03 -0.05 -0.04 1.64 1.55 1v7pA1 LEU 107 HD13 -0.10 0.05 -0.11 -0.04 0.93 0.73 1v7pA1 LEU 107 HD23 0.13 0.01 -0.21 -0.04 0.89 0.77 1v7pA1 THR 108 H -0.05 0.49 0.18 -0.55 8.28 8.35 1v7pA1 THR 108 HA -0.34 0.27 0.85 -0.75 4.39 4.41 1v7pA1 THR 108 HB -2.56 -0.04 -0.02 -0.04 4.32 1.66 1v7pA1 THR 108 HG23 -0.22 0.05 -0.23 -0.04 1.22 0.78 1v7pA1 LYS 109 H -0.39 0.62 0.29 -0.55 8.42 8.39 1v7pA1 LYS 109 HA -1.42 0.05 0.37 -0.75 4.32 2.57 1v7pA1 LYS 109 HB2 -0.23 0.22 0.12 -0.04 1.87 1.94 1v7pA1 LYS 109 HB3 -0.15 -0.08 0.19 -0.04 1.79 1.70 1v7pA1 LYS 109 HG2 -0.19 -0.08 -0.17 -0.04 1.46 0.98 1v7pA1 LYS 109 HG3 -0.52 -0.04 0.04 -0.04 1.46 0.90 1v7pA1 LYS 109 HD2 -0.04 -0.09 -0.03 -0.04 1.69 1.49 1v7pA1 LYS 109 HD3 -0.04 0.10 0.04 -0.04 1.68 1.74 1v7pA1 LYS 109 HE2 0.17 -0.11 -0.05 -0.04 2.99 2.95 1v7pA1 LYS 109 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.06 1v7pA1 TRP 110 H -0.02 0.12 -0.10 -0.55 7.97 7.41 1v7pA1 TRP 110 HA -0.14 0.16 0.43 -0.75 4.62 4.32 1v7pA1 TRP 110 HB2 -0.07 0.04 0.12 -0.04 3.23 3.28 1v7pA1 TRP 110 HB3 -0.10 0.03 0.09 -0.04 3.23 3.21 1v7pA1 TRP 110 HD1 -0.03 0.02 -0.19 -0.04 7.22 6.98 1v7pA1 TRP 110 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1v7pA1 TRP 110 HE3 -0.18 0.02 0.05 -0.04 7.59 7.43 1v7pA1 TRP 110 HZ2 0.06 0.02 -0.07 -0.04 7.44 7.41 1v7pA1 TRP 110 HZ3 -0.25 0.03 -0.02 -0.04 7.13 6.84 1v7pA1 TRP 110 HH2 0.21 0.02 -0.07 -0.04 7.19 7.31 1v7pA1 THR 111 H -0.53 0.26 -0.61 -0.55 8.28 6.85 1v7pA1 THR 111 HA -0.06 0.25 0.85 -0.75 4.39 4.68 1v7pA1 THR 111 HB -0.08 0.02 0.18 -0.04 4.32 4.41 1v7pA1 THR 111 HG23 -0.36 0.01 -0.11 -0.04 1.22 0.71 1v7pA1 ASN 112 H -0.24 0.56 -0.21 -0.55 8.53 8.08 1v7pA1 ASN 112 HA -0.32 0.13 0.33 -0.75 4.76 4.15 1v7pA1 ASN 112 HB2 0.17 0.12 -0.05 -0.04 2.88 3.08 1v7pA1 ASN 112 HB3 0.04 0.01 0.18 -0.04 2.79 2.98 1v7pA1 ASN 112 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1v7pA1 ASN 112 HD22 0.01 -0.00 -0.17 -0.04 7.74 7.53 1v7pA1 PHE 113 H -0.40 0.33 -0.17 -0.55 8.34 7.54 1v7pA1 PHE 113 HA -0.14 -0.04 0.02 -0.75 4.62 3.71 1v7pA1 PHE 113 HB2 -0.17 0.28 -0.13 -0.04 3.15 3.10 1v7pA1 PHE 113 HB3 -0.11 -0.07 0.02 -0.04 3.06 2.86 1v7pA1 PHE 113 HD2 -0.09 -0.01 -0.52 -0.04 7.28 6.62 1v7pA1 PHE 113 HE2 -0.04 0.03 -0.33 -0.04 7.38 7.00 1v7pA1 PHE 113 HZ -0.01 0.17 -0.28 -0.04 7.32 7.16 1v7pA1 HIS 114 H 0.04 0.11 -0.27 -0.55 8.41 7.75 1v7pA1 HIS 114 HA 0.07 0.19 0.76 -0.75 4.63 4.89 1v7pA1 HIS 114 HB2 -0.06 0.07 0.10 -0.04 3.26 3.33 1v7pA1 HIS 114 HB3 -0.05 -0.10 -0.06 -0.04 3.20 2.95 1v7pA1 HIS 114 HD2 -0.00 -0.10 -0.11 -0.04 6.97 6.71 1v7pA1 HIS 114 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.64 1v7pA1 ASP 115 H -0.04 0.00 0.10 -0.55 8.40 7.91 1v7pA1 ASP 115 HA -0.30 0.19 0.79 -0.75 4.63 4.57 1v7pA1 ASP 115 HB2 -0.15 -0.05 0.05 -0.04 2.71 2.52 1v7pA1 ASP 115 HB3 -0.13 0.05 0.11 -0.04 2.70 2.69 1v7pA1 TRP 116 H -0.16 0.15 0.14 -0.55 7.97 7.55 1v7pA1 TRP 116 HA -0.04 0.35 1.01 -0.75 4.62 5.19 1v7pA1 TRP 116 HB2 0.01 -0.04 -0.12 -0.04 3.23 3.05 1v7pA1 TRP 116 HB3 0.02 0.01 -0.07 -0.04 3.23 3.16 1v7pA1 TRP 116 HD1 -0.00 0.12 -0.82 -0.04 7.22 6.47 1v7pA1 TRP 116 HE1 0.02 0.07 -0.13 -0.04 10.20 10.12 1v7pA1 TRP 116 HE3 0.02 -0.01 -0.11 -0.04 7.59 7.45 1v7pA1 TRP 116 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.37 1v7pA1 TRP 116 HZ3 0.02 -0.01 -0.06 -0.04 7.13 7.05 1v7pA1 TRP 116 HH2 0.03 0.09 -0.01 -0.04 7.19 7.27 1v7pA1 ASN 117 H 0.17 0.51 0.28 -0.55 8.53 8.94 1v7pA1 ASN 117 HA 0.14 0.12 0.73 -0.75 4.76 5.00 1v7pA1 ASN 117 HB2 0.23 -0.01 -0.19 -0.04 2.88 2.87 1v7pA1 ASN 117 HB3 0.13 -0.01 -0.08 -0.04 2.79 2.78 1v7pA1 ASN 117 HD21 0.19 0.01 -0.03 -0.04 7.03 7.16 1v7pA1 ASN 117 HD22 0.34 -0.06 -0.12 -0.04 7.74 7.85 1v7pA1 ASN 118 H 0.05 0.13 0.13 -0.55 8.53 8.30 1v7pA1 ASN 118 HA 0.01 0.22 0.77 -0.75 4.76 5.00 1v7pA1 ASN 118 HB2 -0.04 0.21 -0.02 -0.04 2.88 2.98 1v7pA1 ASN 118 HB3 0.01 -0.08 -0.01 -0.04 2.79 2.67 1v7pA1 ASN 118 HD21 -0.07 -0.09 0.07 -0.04 7.03 6.90 1v7pA1 ASN 118 HD22 -0.08 0.49 0.12 -0.04 7.74 8.23 1v7pA1 ILE 119 H 0.02 0.84 0.33 -0.55 8.25 8.88 1v7pA1 ILE 119 HA -0.08 0.20 0.81 -0.75 4.18 4.36 1v7pA1 ILE 119 HB -0.20 -0.10 0.06 -0.04 1.89 1.60 1v7pA1 ILE 119 HG12 -0.07 0.06 -0.15 -0.04 1.49 1.29 1v7pA1 ILE 119 HG13 0.19 -0.01 -0.42 -0.04 1.21 0.93 1v7pA1 ILE 119 HG23 -0.82 0.01 -0.36 -0.04 0.93 -0.29 1v7pA1 ILE 119 HD13 -1.13 0.00 -0.24 -0.04 0.88 -0.53 1v7pA1 ASN 120 H 0.06 0.18 0.12 -0.55 8.53 8.34 1v7pA1 ASN 120 HA 0.05 0.18 0.69 -0.75 4.76 4.92 1v7pA1 ASN 120 HB2 0.05 0.33 0.18 -0.04 2.88 3.40 1v7pA1 ASN 120 HB3 0.12 -0.01 0.23 -0.04 2.79 3.09 1v7pA1 ASN 120 HD21 0.07 0.01 -0.05 -0.04 7.03 7.02 1v7pA1 ASN 120 HD22 0.07 0.10 0.02 -0.04 7.74 7.89 1v7pA1 CYS 121 H 0.03 0.18 0.32 -0.55 8.50 8.47 1v7pA1 CYS 121 HA -0.06 0.10 0.37 -0.75 4.58 4.24 1v7pA1 CYS 121 HB2 -0.02 0.02 0.09 -0.04 2.97 3.02 1v7pA1 CYS 121 HB3 -0.59 -0.05 0.10 -0.04 2.97 2.39 1v7pA1 GLU 122 H 0.14 0.03 -0.29 -0.55 8.60 7.94 1v7pA1 GLU 122 HA 0.19 0.06 0.59 -0.75 4.29 4.38 1v7pA1 GLU 122 HB2 0.10 -0.03 0.02 -0.04 2.09 2.14 1v7pA1 GLU 122 HB3 0.10 0.04 0.07 -0.04 1.99 2.15 1v7pA1 GLU 122 HG2 0.14 -0.05 0.03 -0.04 2.34 2.41 1v7pA1 GLU 122 HG3 0.09 0.02 0.03 -0.04 2.34 2.44 1v7pA1 ASP 123 H 0.26 0.40 -0.24 -0.55 8.40 8.28 1v7pA1 ASP 123 HA -0.02 0.05 0.52 -0.75 4.63 4.43 1v7pA1 ASP 123 HB2 0.12 0.13 0.07 -0.04 2.71 2.99 1v7pA1 ASP 123 HB3 -0.55 0.06 -0.04 -0.04 2.70 2.13 1v7pA1 LEU 124 H -0.25 0.11 0.10 -0.55 8.37 7.79 1v7pA1 LEU 124 HA 0.09 0.21 0.33 -0.75 4.35 4.23 1v7pA1 LEU 124 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.49 1v7pA1 LEU 124 HB3 -0.02 0.04 -0.34 -0.04 1.64 1.29 1v7pA1 LEU 124 HG -0.03 -0.03 -0.00 -0.04 1.64 1.53 1v7pA1 LEU 124 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 1v7pA1 LEU 124 HD23 0.06 0.00 -0.26 -0.04 0.89 0.65 1v7pA1 TYR 125 H 0.16 0.59 0.26 -0.55 8.29 8.76 1v7pA1 TYR 125 HA -0.16 0.14 0.82 -0.75 4.56 4.60 1v7pA1 TYR 125 HB2 -1.23 -0.05 -0.07 -0.04 3.06 1.67 1v7pA1 TYR 125 HB3 -0.44 0.27 -0.02 -0.04 2.98 2.75 1v7pA1 TYR 125 HD2 -1.10 0.06 -0.09 -0.04 7.15 5.97 1v7pA1 TYR 125 HE2 -0.17 -0.05 -0.07 -0.04 6.85 6.51 1v7pA1 PRO 126 HA -0.07 0.17 0.38 -0.51 4.44 4.41 1v7pA1 PRO 126 HB2 -0.79 0.02 0.11 -0.04 2.28 1.57 1v7pA1 PRO 126 HB3 -0.63 0.12 0.24 -0.04 2.02 1.70 1v7pA1 PRO 126 HG2 -0.38 0.01 0.12 -0.04 2.03 1.74 1v7pA1 PRO 126 HG3 -0.65 0.02 0.11 -0.04 2.03 1.48 1v7pA1 PRO 126 HD2 -0.03 0.20 0.34 -0.04 3.68 4.15 1v7pA1 PRO 126 HD3 -0.16 0.07 0.22 -0.04 3.65 3.74 1v7pA1 PHE 127 H -0.35 0.51 0.33 -0.55 8.34 8.29 1v7pA1 PHE 127 HA 0.05 0.11 0.68 -0.75 4.62 4.71 1v7pA1 PHE 127 HB2 0.11 -0.05 0.11 -0.04 3.15 3.28 1v7pA1 PHE 127 HB3 0.30 0.06 -0.17 -0.04 3.06 3.21 1v7pA1 PHE 127 HD2 0.07 0.08 -0.22 -0.04 7.28 7.17 1v7pA1 PHE 127 HE2 0.08 0.08 -0.11 -0.04 7.38 7.39 1v7pA1 PHE 127 HZ -0.34 -0.01 -0.07 -0.04 7.32 6.87 1v7pA1 VAL 128 H 0.28 0.33 0.22 -0.55 8.24 8.53 1v7pA1 VAL 128 HA -0.02 0.30 1.15 -0.75 4.13 4.81 1v7pA1 VAL 128 HB 0.07 -0.05 0.12 -0.04 2.12 2.22 1v7pA1 VAL 128 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.86 1v7pA1 VAL 128 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 1v7pA1 CYS 129 H 0.02 0.73 0.39 -0.55 8.50 9.09 1v7pA1 CYS 129 HA 0.21 0.18 0.97 -0.75 4.58 5.18 1v7pA1 CYS 129 HB2 0.10 -0.00 0.07 -0.04 2.97 3.09 1v7pA1 CYS 129 HB3 0.43 0.06 0.04 -0.04 2.97 3.45 1v7pA1 LYS 130 H 0.22 0.65 0.33 -0.55 8.42 9.07 1v7pA1 LYS 130 HA 0.02 0.42 0.94 -0.75 4.32 4.95 1v7pA1 LYS 130 HB2 -0.21 -0.01 -0.13 -0.04 1.87 1.49 1v7pA1 LYS 130 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.66 1v7pA1 LYS 130 HG2 -0.02 0.03 -0.30 -0.04 1.46 1.13 1v7pA1 LYS 130 HG3 -0.61 0.02 -0.01 -0.04 1.46 0.83 1v7pA1 LYS 130 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1v7pA1 LYS 130 HD3 -0.01 -0.14 0.01 -0.04 1.68 1.50 1v7pA1 LYS 130 HE2 -0.23 0.01 -0.09 -0.04 2.99 2.65 1v7pA1 LYS 130 HE3 -0.46 0.01 -0.06 -0.04 2.99 2.44 1v7pA1 PHE 131 H -0.24 0.47 0.34 -0.55 8.34 8.36 1v7pA1 PHE 131 HA 0.05 0.19 0.42 -0.75 4.62 4.52 1v7pA1 PHE 131 HB2 -0.09 -0.13 -0.15 -0.04 3.15 2.73 1v7pA1 PHE 131 HB3 -0.06 0.09 -0.26 -0.04 3.06 2.79 1v7pA1 PHE 131 HD2 -0.24 0.11 -0.42 -0.04 7.28 6.69 1v7pA1 PHE 131 HE2 -1.52 0.00 -0.16 -0.04 7.38 5.66 1v7pA1 PHE 131 HZ -0.73 0.01 -0.05 -0.04 7.32 6.50 1v7pA1 SER 132 H 0.17 0.12 0.10 -0.55 8.46 8.31 1v7pA1 SER 132 HA -0.43 0.15 0.76 -0.75 4.49 4.22 1v7pA1 SER 132 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 1v7pA1 SER 132 HB3 -0.18 0.11 0.09 -0.04 3.93 3.92 1v7pA1 ALA 133 H -0.23 0.44 0.27 -0.55 8.40 8.33 1v7pA1 ALA 133 HA 0.04 0.05 0.42 -0.75 4.34 4.09 1v7pA1 ALA 133 HB3 -0.08 0.03 -0.08 -0.04 1.41 1.24 1v7pA1 VAL 134 H 0.03 0.30 0.10 -0.55 8.24 8.11 1v7pA1 VAL 134 HA -0.02 0.20 0.65 -0.75 4.13 4.21 1v7pA1 VAL 134 HB -0.01 0.09 -0.16 -0.04 2.12 2.00 1v7pA1 VAL 134 HG13 -0.02 0.00 0.05 -0.04 0.97 0.96 1v7pA1 VAL 134 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92