============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 30 0.900 35.313 -1.381 7.087 -99.200 -91.000 TYR 32 0.840 40.035 -3.551 1.416 -99.200 -91.000 TRP 35 1.040 41.227 8.202 -5.301 -99.200 -91.000 TRP6 35 1.020 39.484 9.771 -5.634 -99.200 -91.000 TYR 36 0.840 40.248 2.636 -11.206 -99.200 -91.000 TYR 49 0.840 47.864 -0.491 -4.590 -99.200 -91.000 TYR 50 0.840 44.155 -0.781 2.295 -99.200 -91.000 PHE 62 1.000 48.281 12.424 -10.170 -99.200 -91.000 TYR 71 0.840 37.955 6.354 1.916 -99.200 -91.000 PHE 83 1.000 45.026 20.640 -17.156 -99.200 -91.000 TYR 86 0.840 42.338 12.832 -12.330 -99.200 -91.000 TYR 87 0.840 35.129 8.347 -14.102 -99.200 -91.000 HIS 90 0.900 32.328 -0.136 -2.722 -99.200 -91.000 PHE 91 1.000 38.491 -2.433 -6.353 -99.200 -91.000 PHE 92 1.000 34.020 -3.725 3.655 -99.200 -91.000 PHE 98 1.000 34.076 2.093 -11.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g7iA1 ASP 1 HA 0.04 -0.01 0.14 -0.75 4.63 4.04 1g7iA1 ASP 1 HB2 0.03 -0.05 -0.17 -0.04 2.71 2.48 1g7iA1 ASP 1 HB3 0.05 0.07 -0.05 -0.04 2.70 2.73 1g7iA1 ILE 2 H 0.05 0.20 0.01 -0.55 8.25 7.96 1g7iA1 ILE 2 HA -0.04 0.06 0.69 -0.75 4.18 4.13 1g7iA1 ILE 2 HB -0.37 0.08 0.07 -0.04 1.89 1.63 1g7iA1 ILE 2 HG12 -0.05 -0.04 -0.13 -0.04 1.49 1.24 1g7iA1 ILE 2 HG13 0.00 0.03 -0.14 -0.04 1.21 1.07 1g7iA1 ILE 2 HG23 -0.30 -0.07 -0.16 -0.04 0.93 0.37 1g7iA1 ILE 2 HD13 -0.02 0.03 -0.22 -0.04 0.88 0.63 1g7iA1 VAL 3 H -0.02 0.11 0.20 -0.55 8.24 7.98 1g7iA1 VAL 3 HA 0.03 0.20 0.82 -0.75 4.13 4.43 1g7iA1 VAL 3 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1g7iA1 VAL 3 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1g7iA1 VAL 3 HG23 0.02 0.05 -0.13 -0.04 0.95 0.86 1g7iA1 LEU 4 H 0.04 0.27 0.07 -0.55 8.37 8.21 1g7iA1 LEU 4 HA 0.01 0.29 0.98 -0.75 4.35 4.88 1g7iA1 LEU 4 HB2 0.05 0.10 -0.30 -0.04 1.64 1.45 1g7iA1 LEU 4 HB3 0.01 -0.06 -0.21 -0.04 1.64 1.34 1g7iA1 LEU 4 HG 0.05 -0.00 -0.39 -0.04 1.64 1.26 1g7iA1 LEU 4 HD13 -0.02 -0.03 -0.38 -0.04 0.93 0.46 1g7iA1 LEU 4 HD23 -0.05 0.01 -0.26 -0.04 0.89 0.56 1g7iA1 THR 5 H 0.04 0.81 0.30 -0.55 8.28 8.89 1g7iA1 THR 5 HA 0.06 0.15 0.99 -0.75 4.39 4.82 1g7iA1 THR 5 HB 0.04 -0.04 0.19 -0.04 4.32 4.47 1g7iA1 THR 5 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 1g7iA1 GLN 6 H 0.08 0.11 0.20 -0.55 8.47 8.32 1g7iA1 GLN 6 HA 0.13 0.40 1.06 -0.75 4.36 5.20 1g7iA1 GLN 6 HB2 0.12 -0.17 0.08 -0.04 2.15 2.15 1g7iA1 GLN 6 HB3 0.12 -0.06 0.16 -0.04 2.02 2.19 1g7iA1 GLN 6 HG2 0.17 0.18 -0.33 -0.04 2.40 2.38 1g7iA1 GLN 6 HG3 0.28 0.19 -0.02 -0.04 2.39 2.80 1g7iA1 GLN 6 HE21 0.24 0.45 -0.19 -0.04 6.97 7.43 1g7iA1 GLN 6 HE22 0.26 0.08 -0.26 -0.04 7.69 7.73 1g7iA1 SER 7 H 0.12 0.52 0.29 -0.55 8.46 8.85 1g7iA1 SER 7 HA 0.06 0.06 0.69 -0.75 4.49 4.55 1g7iA1 SER 7 HB2 0.04 0.00 0.06 -0.04 3.95 4.01 1g7iA1 SER 7 HB3 0.05 0.00 -0.12 -0.04 3.93 3.82 1g7iA1 PRO 8 HA 0.04 0.03 0.45 -0.51 4.44 4.45 1g7iA1 PRO 8 HB2 0.03 0.01 0.19 -0.04 2.28 2.46 1g7iA1 PRO 8 HB3 0.02 -0.01 0.17 -0.04 2.02 2.17 1g7iA1 PRO 8 HG2 0.02 0.03 -0.11 -0.04 2.03 1.92 1g7iA1 PRO 8 HG3 0.01 0.02 0.14 -0.04 2.03 2.16 1g7iA1 PRO 8 HD2 0.02 0.13 0.56 -0.04 3.68 4.34 1g7iA1 PRO 8 HD3 0.02 0.08 0.12 -0.04 3.65 3.82 1g7iA1 ALA 9 H 0.03 0.08 0.21 -0.55 8.40 8.18 1g7iA1 ALA 9 HA 0.04 0.33 0.55 -0.75 4.34 4.51 1g7iA1 ALA 9 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 1g7iA1 SER 10 H 0.03 0.11 0.03 -0.55 8.46 8.08 1g7iA1 SER 10 HA 0.04 0.21 0.68 -0.75 4.49 4.67 1g7iA1 SER 10 HB2 0.03 -0.07 -0.11 -0.04 3.95 3.76 1g7iA1 SER 10 HB3 0.03 0.00 0.00 -0.04 3.93 3.92 1g7iA1 LEU 11 H 0.05 0.69 0.33 -0.55 8.37 8.89 1g7iA1 LEU 11 HA 0.02 0.09 0.72 -0.75 4.35 4.43 1g7iA1 LEU 11 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 1g7iA1 LEU 11 HB3 0.02 -0.03 -0.12 -0.04 1.64 1.47 1g7iA1 LEU 11 HG 0.00 0.08 -0.17 -0.04 1.64 1.51 1g7iA1 LEU 11 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 1g7iA1 LEU 11 HD23 -0.02 0.00 0.07 -0.04 0.89 0.90 1g7iA1 SER 12 H 0.03 0.24 0.12 -0.55 8.46 8.30 1g7iA1 SER 12 HA 0.06 0.30 0.83 -0.75 4.49 4.93 1g7iA1 SER 12 HB2 0.02 -0.04 -0.04 -0.04 3.95 3.85 1g7iA1 SER 12 HB3 0.02 -0.03 0.09 -0.04 3.93 3.96 1g7iA1 ALA 13 H 0.15 0.77 0.24 -0.55 8.40 9.01 1g7iA1 ALA 13 HA 0.05 0.11 0.53 -0.75 4.34 4.27 1g7iA1 ALA 13 HB3 0.05 0.02 -0.13 -0.04 1.41 1.31 1g7iA1 SER 14 H 0.06 0.20 0.13 -0.55 8.46 8.31 1g7iA1 SER 14 HA 0.16 0.08 0.93 -0.75 4.49 4.91 1g7iA1 SER 14 HB2 0.04 0.06 0.01 -0.04 3.95 4.02 1g7iA1 SER 14 HB3 0.05 0.05 0.09 -0.04 3.93 4.08 1g7iA1 VAL 15 H 0.17 0.08 0.11 -0.55 8.24 8.05 1g7iA1 VAL 15 HA 0.03 0.13 0.23 -0.75 4.13 3.77 1g7iA1 VAL 15 HB 0.08 -0.05 0.14 -0.04 2.12 2.25 1g7iA1 VAL 15 HG13 0.02 0.05 -0.05 -0.04 0.97 0.95 1g7iA1 VAL 15 HG23 0.20 -0.03 -0.02 -0.04 0.95 1.06 1g7iA1 GLY 16 H -0.05 0.64 0.13 -0.55 8.43 8.60 1g7iA1 GLY 16 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1g7iA1 GLY 16 HA3 -0.02 0.13 0.72 -0.51 4.01 4.33 1g7iA1 GLU 17 H -0.03 0.53 -0.21 -0.55 8.60 8.35 1g7iA1 GLU 17 HA -0.04 0.11 0.63 -0.75 4.29 4.24 1g7iA1 GLU 17 HB2 -0.01 0.16 0.11 -0.04 2.09 2.30 1g7iA1 GLU 17 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 1g7iA1 GLU 17 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 1g7iA1 GLU 17 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.29 1g7iA1 THR 18 H -0.06 0.21 0.22 -0.55 8.28 8.11 1g7iA1 THR 18 HA -0.13 0.35 1.14 -0.75 4.39 4.99 1g7iA1 THR 18 HB -0.07 -0.02 0.17 -0.04 4.32 4.37 1g7iA1 THR 18 HG23 -0.10 0.04 -0.18 -0.04 1.22 0.93 1g7iA1 VAL 19 H -0.17 0.46 0.28 -0.55 8.24 8.26 1g7iA1 VAL 19 HA -0.09 0.19 0.96 -0.75 4.13 4.44 1g7iA1 VAL 19 HB -0.11 0.05 0.02 -0.04 2.12 2.04 1g7iA1 VAL 19 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 1g7iA1 VAL 19 HG23 -0.22 0.01 -0.10 -0.04 0.95 0.60 1g7iA1 THR 20 H -0.09 0.24 0.20 -0.55 8.28 8.08 1g7iA1 THR 20 HA -0.16 0.32 0.97 -0.75 4.39 4.77 1g7iA1 THR 20 HB -0.06 -0.04 0.04 -0.04 4.32 4.21 1g7iA1 THR 20 HG23 -0.05 -0.00 -0.19 -0.04 1.22 0.94 1g7iA1 ILE 21 H -0.19 0.62 0.35 -0.55 8.25 8.49 1g7iA1 ILE 21 HA 0.00 0.28 1.02 -0.75 4.18 4.72 1g7iA1 ILE 21 HB -0.28 -0.11 0.08 -0.04 1.89 1.54 1g7iA1 ILE 21 HG12 -0.06 0.10 -0.13 -0.04 1.49 1.36 1g7iA1 ILE 21 HG13 -0.20 -0.12 -0.47 -0.04 1.21 0.38 1g7iA1 ILE 21 HG23 0.25 0.03 -0.16 -0.04 0.93 1.01 1g7iA1 ILE 21 HD13 -0.23 -0.01 -0.17 -0.04 0.88 0.43 1g7iA1 THR 22 H 0.11 0.68 0.38 -0.55 8.28 8.91 1g7iA1 THR 22 HA 0.24 0.29 1.37 -0.75 4.39 5.53 1g7iA1 THR 22 HB 0.11 0.03 0.15 -0.04 4.32 4.57 1g7iA1 THR 22 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1g7iA1 CYS 23 H 0.28 0.82 0.28 -0.55 8.50 9.34 1g7iA1 CYS 23 HA 0.13 0.28 0.71 -0.75 4.58 4.95 1g7iA1 CYS 23 HB2 0.08 -0.02 -0.09 -0.04 2.97 2.90 1g7iA1 CYS 23 HB3 -0.04 -0.02 -0.14 -0.04 2.97 2.72 1g7iA1 ARG 24 H 0.08 0.56 0.30 -0.55 8.46 8.85 1g7iA1 ARG 24 HA 0.11 0.29 1.13 -0.75 4.34 5.12 1g7iA1 ARG 24 HB2 0.04 -0.04 0.15 -0.04 1.90 2.01 1g7iA1 ARG 24 HB3 0.03 0.09 0.14 -0.04 1.80 2.02 1g7iA1 ARG 24 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.65 1g7iA1 ARG 24 HG3 0.06 -0.01 -0.07 -0.04 1.67 1.61 1g7iA1 ARG 24 HD2 0.02 0.00 -0.01 -0.04 3.22 3.18 1g7iA1 ARG 24 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1g7iA1 ALA 25 H 0.07 0.65 0.34 -0.55 8.40 8.92 1g7iA1 ALA 25 HA -0.01 0.26 1.02 -0.75 4.34 4.86 1g7iA1 ALA 25 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.36 1g7iA1 SER 26 H -0.03 0.54 0.32 -0.55 8.46 8.75 1g7iA1 SER 26 HA -0.01 0.06 0.41 -0.75 4.49 4.20 1g7iA1 SER 26 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 1g7iA1 SER 26 HB3 -0.00 0.03 0.18 -0.04 3.93 4.09 1g7iA1 GLY 27 H -0.06 0.15 -0.34 -0.55 8.43 7.62 1g7iA1 GLY 27 HA2 -0.04 0.13 0.66 -0.51 4.01 4.25 1g7iA1 GLY 27 HA3 -0.04 0.07 0.18 -0.51 4.01 3.71 1g7iA1 ASN 28 H -0.10 0.13 0.07 -0.55 8.53 8.09 1g7iA1 ASN 28 HA -0.20 0.04 0.17 -0.75 4.76 4.02 1g7iA1 ASN 28 HB2 -0.20 0.04 0.12 -0.04 2.88 2.80 1g7iA1 ASN 28 HB3 -0.35 0.07 0.13 -0.04 2.79 2.60 1g7iA1 ASN 28 HD21 -0.29 -0.01 0.07 -0.04 7.03 6.76 1g7iA1 ASN 28 HD22 -0.19 0.07 0.05 -0.04 7.74 7.63 1g7iA1 ILE 29 H -0.13 0.45 0.24 -0.55 8.25 8.26 1g7iA1 ILE 29 HA -0.28 0.29 0.93 -0.75 4.18 4.37 1g7iA1 ILE 29 HB 0.13 -0.04 0.14 -0.04 1.89 2.07 1g7iA1 ILE 29 HG12 0.05 0.14 0.04 -0.04 1.49 1.67 1g7iA1 ILE 29 HG13 -0.07 -0.18 -0.23 -0.04 1.21 0.68 1g7iA1 ILE 29 HG23 -0.19 0.08 -0.09 -0.04 0.93 0.69 1g7iA1 ILE 29 HD13 -0.31 0.03 -0.20 -0.04 0.88 0.35 1g7iA1 HIS 30 H -0.52 0.05 -0.03 -0.55 8.41 7.35 1g7iA1 HIS 30 HA -0.00 -0.06 0.36 -0.75 4.63 4.17 1g7iA1 HIS 30 HB2 0.14 0.11 -0.15 -0.04 3.26 3.33 1g7iA1 HIS 30 HB3 0.12 0.04 0.15 -0.04 3.20 3.46 1g7iA1 HIS 30 HD2 -0.01 0.01 0.03 -0.04 6.97 6.94 1g7iA1 HIS 30 HE1 -0.26 0.06 -0.04 -0.04 7.75 7.47 1g7iA1 ASN 31 H 0.13 0.05 -0.31 -0.55 8.53 7.85 1g7iA1 ASN 31 HA -0.03 0.01 0.12 -0.75 4.76 4.10 1g7iA1 ASN 31 HB2 -0.39 0.35 0.10 -0.04 2.88 2.91 1g7iA1 ASN 31 HB3 -1.35 0.01 0.07 -0.04 2.79 1.49 1g7iA1 ASN 31 HD21 -0.10 0.06 0.03 -0.04 7.03 6.98 1g7iA1 ASN 31 HD22 -0.40 0.07 -0.01 -0.04 7.74 7.35 1g7iA1 TYR 32 H 0.23 0.62 -0.41 -0.55 8.29 8.18 1g7iA1 TYR 32 HA 0.19 0.09 0.65 -0.75 4.56 4.73 1g7iA1 TYR 32 HB2 0.34 0.13 0.08 -0.04 3.06 3.57 1g7iA1 TYR 32 HB3 0.32 -0.12 0.01 -0.04 2.98 3.15 1g7iA1 TYR 32 HD2 0.32 0.04 -0.03 -0.04 7.15 7.43 1g7iA1 TYR 32 HE2 0.20 -0.02 0.01 -0.04 6.85 7.00 1g7iA1 LEU 33 H -0.13 0.50 -0.09 -0.55 8.37 8.10 1g7iA1 LEU 33 HA -0.06 0.31 0.93 -0.75 4.35 4.77 1g7iA1 LEU 33 HB2 -0.79 -0.06 -0.29 -0.04 1.64 0.46 1g7iA1 LEU 33 HB3 -0.52 -0.02 -0.11 -0.04 1.64 0.95 1g7iA1 LEU 33 HG -0.53 0.16 -0.06 -0.04 1.64 1.17 1g7iA1 LEU 33 HD13 -0.38 -0.01 -0.25 -0.04 0.93 0.24 1g7iA1 LEU 33 HD23 -0.52 -0.01 -0.21 -0.04 0.89 0.11 1g7iA1 ALA 34 H -0.06 0.72 0.36 -0.55 8.40 8.87 1g7iA1 ALA 34 HA 0.01 0.19 0.85 -0.75 4.34 4.64 1g7iA1 ALA 34 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 1g7iA1 TRP 35 H 0.04 0.59 0.39 -0.55 7.97 8.45 1g7iA1 TRP 35 HA 0.06 0.31 1.11 -0.75 4.62 5.34 1g7iA1 TRP 35 HB2 -0.02 -0.10 0.05 -0.04 3.23 3.12 1g7iA1 TRP 35 HB3 0.10 0.06 -0.06 -0.04 3.23 3.29 1g7iA1 TRP 35 HD1 -0.00 0.02 -0.28 -0.04 7.22 6.91 1g7iA1 TRP 35 HE1 0.06 0.07 -0.22 -0.04 10.20 10.07 1g7iA1 TRP 35 HE3 0.20 0.06 -0.30 -0.04 7.59 7.51 1g7iA1 TRP 35 HZ2 0.10 -0.02 -0.42 -0.04 7.44 7.06 1g7iA1 TRP 35 HZ3 0.11 0.01 -0.30 -0.04 7.13 6.91 1g7iA1 TRP 35 HH2 0.08 0.04 -0.52 -0.04 7.19 6.75 1g7iA1 TYR 36 H 0.52 0.60 0.39 -0.55 8.29 9.25 1g7iA1 TYR 36 HA 0.18 0.26 1.04 -0.75 4.56 5.28 1g7iA1 TYR 36 HB2 0.29 -0.05 -0.05 -0.04 3.06 3.21 1g7iA1 TYR 36 HB3 0.15 -0.01 -0.09 -0.04 2.98 2.99 1g7iA1 TYR 36 HD2 0.23 0.04 -0.42 -0.04 7.15 6.96 1g7iA1 TYR 36 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.75 1g7iA1 GLN 37 H 0.13 0.61 0.37 -0.55 8.47 9.03 1g7iA1 GLN 37 HA -0.45 0.35 1.04 -0.75 4.36 4.54 1g7iA1 GLN 37 HB2 -0.25 -0.05 -0.07 -0.04 2.15 1.75 1g7iA1 GLN 37 HB3 -0.10 -0.02 0.08 -0.04 2.02 1.94 1g7iA1 GLN 37 HG2 -0.22 -0.04 -0.28 -0.04 2.40 1.82 1g7iA1 GLN 37 HG3 -0.77 0.08 -0.10 -0.04 2.39 1.55 1g7iA1 GLN 37 HE21 0.20 -0.04 -0.03 -0.04 6.97 7.07 1g7iA1 GLN 37 HE22 0.31 0.04 -0.06 -0.04 7.69 7.94 1g7iA1 GLN 38 H -0.15 0.79 0.26 -0.55 8.47 8.82 1g7iA1 GLN 38 HA 0.02 0.21 0.75 -0.75 4.36 4.59 1g7iA1 GLN 38 HB2 0.12 -0.07 -0.20 -0.04 2.15 1.96 1g7iA1 GLN 38 HB3 0.16 -0.09 0.00 -0.04 2.02 2.06 1g7iA1 GLN 38 HG2 0.05 0.02 -0.32 -0.04 2.40 2.11 1g7iA1 GLN 38 HG3 0.02 0.16 -0.34 -0.04 2.39 2.19 1g7iA1 GLN 38 HE21 -0.06 -0.12 -0.01 -0.04 6.97 6.74 1g7iA1 GLN 38 HE22 -0.02 0.68 0.19 -0.04 7.69 8.50 1g7iA1 LYS 39 H 0.01 0.19 0.02 -0.55 8.42 8.09 1g7iA1 LYS 39 HA 0.03 0.12 0.78 -0.75 4.32 4.50 1g7iA1 LYS 39 HB2 0.02 0.00 -0.05 -0.04 1.87 1.80 1g7iA1 LYS 39 HB3 0.04 0.00 0.09 -0.04 1.79 1.88 1g7iA1 LYS 39 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.32 1g7iA1 LYS 39 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 1g7iA1 LYS 39 HD2 0.05 0.07 0.06 -0.04 1.69 1.83 1g7iA1 LYS 39 HD3 -0.01 -0.07 -0.25 -0.04 1.68 1.31 1g7iA1 LYS 39 HE2 0.07 -0.14 0.01 -0.04 2.99 2.89 1g7iA1 LYS 39 HE3 0.08 0.23 -0.16 -0.04 2.99 3.10 1g7iA1 GLN 40 H 0.04 0.14 0.15 -0.55 8.47 8.26 1g7iA1 GLN 40 HA 0.03 -0.00 0.36 -0.75 4.36 3.99 1g7iA1 GLN 40 HB2 0.03 0.01 0.17 -0.04 2.15 2.32 1g7iA1 GLN 40 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1g7iA1 GLN 40 HG2 0.02 0.02 -0.08 -0.04 2.40 2.32 1g7iA1 GLN 40 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 1g7iA1 GLN 40 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1g7iA1 GLN 40 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1g7iA1 GLY 41 H 0.02 0.12 0.20 -0.55 8.43 8.21 1g7iA1 GLY 41 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 1g7iA1 GLY 41 HA3 0.01 0.06 0.44 -0.51 4.01 4.00 1g7iA1 LYS 42 H 0.01 0.40 -0.08 -0.55 8.42 8.20 1g7iA1 LYS 42 HA 0.00 0.13 0.89 -0.75 4.32 4.60 1g7iA1 LYS 42 HB2 0.01 0.00 -0.06 -0.04 1.87 1.78 1g7iA1 LYS 42 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1g7iA1 LYS 42 HG2 0.02 0.10 -0.45 -0.04 1.46 1.08 1g7iA1 LYS 42 HG3 0.02 -0.05 -0.11 -0.04 1.46 1.28 1g7iA1 LYS 42 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1g7iA1 LYS 42 HD3 0.01 0.16 0.00 -0.04 1.68 1.81 1g7iA1 LYS 42 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 1g7iA1 LYS 42 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1g7iA1 SER 43 H 0.00 0.08 0.14 -0.55 8.46 8.14 1g7iA1 SER 43 HA -0.03 0.09 0.58 -0.75 4.49 4.38 1g7iA1 SER 43 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 1g7iA1 SER 43 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 1g7iA1 PRO 44 HA 0.06 0.18 0.44 -0.51 4.44 4.60 1g7iA1 PRO 44 HB2 -0.13 -0.03 -0.06 -0.04 2.28 2.02 1g7iA1 PRO 44 HB3 0.00 -0.01 -0.06 -0.04 2.02 1.91 1g7iA1 PRO 44 HG2 -0.28 0.01 0.00 -0.04 2.03 1.73 1g7iA1 PRO 44 HG3 -0.14 0.05 -0.02 -0.04 2.03 1.89 1g7iA1 PRO 44 HD2 -0.09 0.06 0.18 -0.04 3.68 3.79 1g7iA1 PRO 44 HD3 -0.09 0.14 0.20 -0.04 3.65 3.86 1g7iA1 GLN 45 H 0.15 0.55 0.36 -0.55 8.47 8.98 1g7iA1 GLN 45 HA 0.12 0.11 0.82 -0.75 4.36 4.66 1g7iA1 GLN 45 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 1g7iA1 GLN 45 HB3 0.05 0.07 -0.03 -0.04 2.02 2.06 1g7iA1 GLN 45 HG2 0.04 -0.01 0.03 -0.04 2.40 2.41 1g7iA1 GLN 45 HG3 0.03 0.11 -0.14 -0.04 2.39 2.35 1g7iA1 GLN 45 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1g7iA1 GLN 45 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1g7iA1 LEU 46 H 0.17 0.13 0.10 -0.55 8.37 8.22 1g7iA1 LEU 46 HA -0.00 0.10 0.54 -0.75 4.35 4.23 1g7iA1 LEU 46 HB2 0.20 -0.01 0.06 -0.04 1.64 1.86 1g7iA1 LEU 46 HB3 0.09 -0.01 0.10 -0.04 1.64 1.79 1g7iA1 LEU 46 HG 0.06 0.01 -0.39 -0.04 1.64 1.28 1g7iA1 LEU 46 HD13 -0.12 0.03 -0.04 -0.04 0.93 0.76 1g7iA1 LEU 46 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1g7iA1 LEU 47 H -0.06 0.56 0.45 -0.55 8.37 8.78 1g7iA1 LEU 47 HA -0.08 0.20 0.97 -0.75 4.35 4.69 1g7iA1 LEU 47 HB2 0.03 0.02 -0.02 -0.04 1.64 1.63 1g7iA1 LEU 47 HB3 -0.17 -0.01 -0.16 -0.04 1.64 1.26 1g7iA1 LEU 47 HG -0.07 0.00 -0.17 -0.04 1.64 1.37 1g7iA1 LEU 47 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1g7iA1 LEU 47 HD23 -0.52 0.02 -0.06 -0.04 0.89 0.29 1g7iA1 VAL 48 H 0.05 0.29 0.34 -0.55 8.24 8.37 1g7iA1 VAL 48 HA -0.00 0.42 0.91 -0.75 4.13 4.70 1g7iA1 VAL 48 HB 0.37 -0.14 -0.05 -0.04 2.12 2.26 1g7iA1 VAL 48 HG13 0.08 0.03 -0.42 -0.04 0.97 0.62 1g7iA1 VAL 48 HG23 -0.02 -0.00 -0.37 -0.04 0.95 0.52 1g7iA1 TYR 49 H -0.22 0.71 0.21 -0.55 8.29 8.44 1g7iA1 TYR 49 HA -0.01 0.10 0.83 -0.75 4.56 4.72 1g7iA1 TYR 49 HB2 -0.07 -0.05 0.08 -0.04 3.06 2.99 1g7iA1 TYR 49 HB3 -0.05 0.01 -0.15 -0.04 2.98 2.75 1g7iA1 TYR 49 HD2 0.01 -0.02 -0.24 -0.04 7.15 6.86 1g7iA1 TYR 49 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.69 1g7iA1 TYR 50 H 0.22 0.11 0.10 -0.55 8.29 8.17 1g7iA1 TYR 50 HA -0.07 0.14 0.49 -0.75 4.56 4.37 1g7iA1 TYR 50 HB2 0.14 -0.04 0.02 -0.04 3.06 3.13 1g7iA1 TYR 50 HB3 -0.05 0.01 0.15 -0.04 2.98 3.05 1g7iA1 TYR 50 HD2 -0.28 -0.05 0.07 -0.04 7.15 6.85 1g7iA1 TYR 50 HE2 -0.69 0.01 -0.01 -0.04 6.85 6.11 1g7iA1 THR 51 H -0.04 0.57 -0.14 -0.55 8.28 8.12 1g7iA1 THR 51 HA 0.08 0.00 0.21 -0.75 4.39 3.93 1g7iA1 THR 51 HB -0.16 0.18 0.10 -0.04 4.32 4.39 1g7iA1 THR 51 HG23 0.17 0.06 -0.40 -0.04 1.22 1.02 1g7iA1 THR 52 H -0.05 0.48 0.06 -0.55 8.28 8.22 1g7iA1 THR 52 HA 0.01 0.16 1.00 -0.75 4.39 4.80 1g7iA1 THR 52 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1g7iA1 THR 52 HG23 0.00 0.07 -0.09 -0.04 1.22 1.16 1g7iA1 THR 53 H -0.20 0.38 0.07 -0.55 8.28 7.99 1g7iA1 THR 53 HA -0.16 0.10 0.72 -0.75 4.39 4.30 1g7iA1 THR 53 HB -1.34 -0.07 0.06 -0.04 4.32 2.93 1g7iA1 THR 53 HG23 -0.22 0.05 -0.05 -0.04 1.22 0.96 1g7iA1 LEU 54 H -0.09 0.12 0.24 -0.55 8.37 8.10 1g7iA1 LEU 54 HA -0.05 0.17 0.65 -0.75 4.35 4.37 1g7iA1 LEU 54 HB2 -0.02 -0.11 0.17 -0.04 1.64 1.65 1g7iA1 LEU 54 HB3 -0.00 0.14 0.04 -0.04 1.64 1.78 1g7iA1 LEU 54 HG 0.01 -0.02 -0.05 -0.04 1.64 1.55 1g7iA1 LEU 54 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.89 1g7iA1 LEU 54 HD23 0.04 0.08 -0.06 -0.04 0.89 0.91 1g7iA1 ALA 55 H 0.01 0.72 0.23 -0.55 8.40 8.82 1g7iA1 ALA 55 HA 0.20 -0.00 0.40 -0.75 4.34 4.19 1g7iA1 ALA 55 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.32 1g7iA1 ASP 56 H 0.08 0.07 0.11 -0.55 8.40 8.11 1g7iA1 ASP 56 HA 0.04 0.04 0.44 -0.75 4.63 4.39 1g7iA1 ASP 56 HB2 0.03 -0.01 0.13 -0.04 2.71 2.83 1g7iA1 ASP 56 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 1g7iA1 GLY 57 H 0.02 0.13 0.16 -0.55 8.43 8.20 1g7iA1 GLY 57 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 1g7iA1 GLY 57 HA3 0.02 0.12 0.58 -0.51 4.01 4.22 1g7iA1 VAL 58 H 0.01 0.44 -0.31 -0.55 8.24 7.83 1g7iA1 VAL 58 HA -0.02 0.11 0.60 -0.75 4.13 4.06 1g7iA1 VAL 58 HB -0.03 0.06 0.13 -0.04 2.12 2.24 1g7iA1 VAL 58 HG13 -0.22 0.02 -0.07 -0.04 0.97 0.66 1g7iA1 VAL 58 HG23 -0.07 -0.00 -0.02 -0.04 0.95 0.81 1g7iA1 PRO 59 HA 0.08 0.01 0.46 -0.51 4.44 4.48 1g7iA1 PRO 59 HB2 0.12 -0.10 0.03 -0.04 2.28 2.30 1g7iA1 PRO 59 HB3 0.09 0.05 0.12 -0.04 2.02 2.25 1g7iA1 PRO 59 HG2 0.63 -0.02 0.10 -0.04 2.03 2.70 1g7iA1 PRO 59 HG3 0.26 0.04 0.07 -0.04 2.03 2.35 1g7iA1 PRO 59 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 1g7iA1 PRO 59 HD3 0.08 0.25 0.25 -0.04 3.65 4.19 1g7iA1 SER 60 H 0.05 0.11 0.19 -0.55 8.46 8.26 1g7iA1 SER 60 HA 0.06 0.22 0.41 -0.75 4.49 4.43 1g7iA1 SER 60 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1g7iA1 SER 60 HB3 0.02 0.01 0.16 -0.04 3.93 4.07 1g7iA1 ARG 61 H 0.03 -0.01 -0.52 -0.55 8.46 7.40 1g7iA1 ARG 61 HA -0.08 0.04 0.47 -0.75 4.34 4.01 1g7iA1 ARG 61 HB2 -0.23 0.30 0.13 -0.04 1.90 2.06 1g7iA1 ARG 61 HB3 -0.10 -0.05 0.06 -0.04 1.80 1.66 1g7iA1 ARG 61 HG2 -0.05 -0.12 -0.05 -0.04 1.67 1.40 1g7iA1 ARG 61 HG3 -0.55 0.01 -0.20 -0.04 1.67 0.88 1g7iA1 ARG 61 HD2 -0.30 0.13 -0.23 -0.04 3.22 2.78 1g7iA1 ARG 61 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.06 1g7iA1 PHE 62 H 0.20 0.42 -0.27 -0.55 8.34 8.14 1g7iA1 PHE 62 HA -0.12 0.22 0.82 -0.75 4.62 4.80 1g7iA1 PHE 62 HB2 -0.04 0.14 0.05 -0.04 3.15 3.26 1g7iA1 PHE 62 HB3 -0.08 -0.05 -0.11 -0.04 3.06 2.78 1g7iA1 PHE 62 HD2 -0.07 0.11 -0.05 -0.04 7.28 7.23 1g7iA1 PHE 62 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 1g7iA1 PHE 62 HZ 0.09 0.01 -0.07 -0.04 7.32 7.31 1g7iA1 SER 63 H -0.04 0.50 0.32 -0.55 8.46 8.69 1g7iA1 SER 63 HA -0.00 0.14 0.66 -0.75 4.49 4.54 1g7iA1 SER 63 HB2 -0.02 0.01 0.10 -0.04 3.95 3.99 1g7iA1 SER 63 HB3 -0.03 0.11 -0.21 -0.04 3.93 3.76 1g7iA1 GLY 64 H -0.01 0.23 0.22 -0.55 8.43 8.32 1g7iA1 GLY 64 HA2 -0.08 0.21 1.19 -0.51 4.01 4.83 1g7iA1 GLY 64 HA3 0.04 0.20 0.47 -0.51 4.01 4.21 1g7iA1 SER 65 H 0.11 0.59 0.41 -0.55 8.46 9.02 1g7iA1 SER 65 HA 0.04 0.17 0.65 -0.75 4.49 4.60 1g7iA1 SER 65 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.92 1g7iA1 SER 65 HB3 -0.00 0.00 -0.07 -0.04 3.93 3.81 1g7iA1 GLY 66 H -0.02 0.17 0.17 -0.55 8.43 8.21 1g7iA1 GLY 66 HA2 -0.21 0.05 0.37 -0.51 4.01 3.71 1g7iA1 GLY 66 HA3 -0.21 0.18 1.17 -0.51 4.01 4.65 1g7iA1 SER 67 H -0.74 0.68 0.32 -0.55 8.46 8.17 1g7iA1 SER 67 HA -0.09 0.02 0.30 -0.75 4.49 3.97 1g7iA1 SER 67 HB2 -0.08 -0.06 0.15 -0.04 3.95 3.92 1g7iA1 SER 67 HB3 -0.09 0.24 0.10 -0.04 3.93 4.13 1g7iA1 GLY 68 H -0.09 0.13 0.12 -0.55 8.43 8.04 1g7iA1 GLY 68 HA2 -0.19 -0.01 0.44 -0.51 4.01 3.73 1g7iA1 GLY 68 HA3 -0.15 0.08 0.43 -0.51 4.01 3.87 1g7iA1 THR 69 H -0.14 0.17 0.32 -0.55 8.28 8.08 1g7iA1 THR 69 HA 0.05 0.18 0.90 -0.75 4.39 4.77 1g7iA1 THR 69 HB -0.02 0.17 0.17 -0.04 4.32 4.60 1g7iA1 THR 69 HG23 -0.06 -0.00 -0.36 -0.04 1.22 0.75 1g7iA1 GLN 70 H -0.36 0.45 0.21 -0.55 8.47 8.21 1g7iA1 GLN 70 HA -0.03 0.24 1.26 -0.75 4.36 5.09 1g7iA1 GLN 70 HB2 -0.08 0.05 0.01 -0.04 2.15 2.08 1g7iA1 GLN 70 HB3 -0.06 0.03 0.01 -0.04 2.02 1.97 1g7iA1 GLN 70 HG2 -0.15 -0.15 0.12 -0.04 2.40 2.19 1g7iA1 GLN 70 HG3 -0.19 -0.01 0.13 -0.04 2.39 2.29 1g7iA1 GLN 70 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.86 1g7iA1 GLN 70 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 1g7iA1 TYR 71 H 0.16 0.63 0.40 -0.55 8.29 8.93 1g7iA1 TYR 71 HA 0.09 0.16 0.97 -0.75 4.56 5.03 1g7iA1 TYR 71 HB2 0.12 0.02 -0.01 -0.04 3.06 3.15 1g7iA1 TYR 71 HB3 0.25 0.10 0.08 -0.04 2.98 3.36 1g7iA1 TYR 71 HD2 0.01 0.17 -0.27 -0.04 7.15 7.02 1g7iA1 TYR 71 HE2 -0.08 0.06 -0.36 -0.04 6.85 6.42 1g7iA1 SER 72 H 0.31 0.58 0.33 -0.55 8.46 9.13 1g7iA1 SER 72 HA 0.32 0.21 0.80 -0.75 4.49 5.07 1g7iA1 SER 72 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 1g7iA1 SER 72 HB3 0.08 -0.01 -0.07 -0.04 3.93 3.89 1g7iA1 LEU 73 H -0.37 0.55 0.34 -0.55 8.37 8.34 1g7iA1 LEU 73 HA -0.53 0.23 0.91 -0.75 4.35 4.20 1g7iA1 LEU 73 HB2 -2.89 -0.03 -0.07 -0.04 1.64 -1.38 1g7iA1 LEU 73 HB3 -1.16 -0.05 0.07 -0.04 1.64 0.45 1g7iA1 LEU 73 HG -0.42 0.03 -0.39 -0.04 1.64 0.82 1g7iA1 LEU 73 HD13 -0.45 0.03 -0.15 -0.04 0.93 0.32 1g7iA1 LEU 73 HD23 -0.35 -0.01 -0.18 -0.04 0.89 0.30 1g7iA1 LYS 74 H -0.21 0.74 0.33 -0.55 8.42 8.72 1g7iA1 LYS 74 HA -0.20 0.26 1.11 -0.75 4.32 4.73 1g7iA1 LYS 74 HB2 -0.12 -0.06 -0.07 -0.04 1.87 1.58 1g7iA1 LYS 74 HB3 -0.12 0.01 0.11 -0.04 1.79 1.75 1g7iA1 LYS 74 HG2 -0.14 0.00 -0.19 -0.04 1.46 1.09 1g7iA1 LYS 74 HG3 -0.11 0.02 -0.05 -0.04 1.46 1.28 1g7iA1 LYS 74 HD2 -0.08 -0.04 -0.11 -0.04 1.69 1.42 1g7iA1 LYS 74 HD3 -0.07 -0.04 -0.09 -0.04 1.68 1.44 1g7iA1 LYS 74 HE2 -0.07 0.02 -0.08 -0.04 2.99 2.82 1g7iA1 LYS 74 HE3 -0.09 0.03 -0.12 -0.04 2.99 2.76 1g7iA1 ILE 75 H -0.25 0.59 0.20 -0.55 8.25 8.24 1g7iA1 ILE 75 HA -0.49 0.27 0.89 -0.75 4.18 4.09 1g7iA1 ILE 75 HB -0.35 -0.14 0.11 -0.04 1.89 1.47 1g7iA1 ILE 75 HG12 -0.43 0.06 -0.23 -0.04 1.49 0.85 1g7iA1 ILE 75 HG13 -0.38 -0.02 -0.29 -0.04 1.21 0.49 1g7iA1 ILE 75 HG23 -0.77 0.01 -0.23 -0.04 0.93 -0.10 1g7iA1 ILE 75 HD13 -0.46 -0.01 -0.15 -0.04 0.88 0.22 1g7iA1 ASN 76 H -0.26 0.86 0.12 -0.55 8.53 8.71 1g7iA1 ASN 76 HA -0.14 -0.03 0.67 -0.75 4.76 4.51 1g7iA1 ASN 76 HB2 -0.13 0.06 0.19 -0.04 2.88 2.95 1g7iA1 ASN 76 HB3 -0.10 -0.03 -0.04 -0.04 2.79 2.58 1g7iA1 ASN 76 HD21 -0.08 -0.01 -0.07 -0.04 7.03 6.83 1g7iA1 ASN 76 HD22 -0.09 -0.05 -0.01 -0.04 7.74 7.56 1g7iA1 SER 77 H -0.12 0.08 -0.05 -0.55 8.46 7.83 1g7iA1 SER 77 HA -0.09 0.05 -0.02 -0.75 4.49 3.67 1g7iA1 SER 77 HB2 -0.09 0.06 0.03 -0.04 3.95 3.91 1g7iA1 SER 77 HB3 -0.06 0.00 0.07 -0.04 3.93 3.89 1g7iA1 LEU 78 H -0.17 0.61 -0.04 -0.55 8.37 8.22 1g7iA1 LEU 78 HA -0.27 0.07 0.21 -0.75 4.35 3.60 1g7iA1 LEU 78 HB2 -0.37 -0.02 -0.07 -0.04 1.64 1.14 1g7iA1 LEU 78 HB3 -0.29 0.05 -0.07 -0.04 1.64 1.29 1g7iA1 LEU 78 HG -0.14 -0.05 -0.07 -0.04 1.64 1.34 1g7iA1 LEU 78 HD13 -0.45 -0.03 -0.55 -0.04 0.93 -0.14 1g7iA1 LEU 78 HD23 -0.16 -0.00 -0.25 -0.04 0.89 0.43 1g7iA1 GLN 79 H -0.20 0.14 0.13 -0.55 8.47 8.00 1g7iA1 GLN 79 HA -0.04 0.19 0.87 -0.75 4.36 4.63 1g7iA1 GLN 79 HB2 -0.03 -0.05 0.03 -0.04 2.15 2.06 1g7iA1 GLN 79 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1g7iA1 GLN 79 HG2 -0.09 0.14 -0.20 -0.04 2.40 2.21 1g7iA1 GLN 79 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.29 1g7iA1 GLN 79 HE21 -0.03 -0.10 -0.04 -0.04 6.97 6.76 1g7iA1 GLN 79 HE22 -0.06 0.44 -0.04 -0.04 7.69 7.99 1g7iA1 PRO 80 HA 0.41 0.05 0.40 -0.51 4.44 4.79 1g7iA1 PRO 80 HB2 0.09 0.02 0.10 -0.04 2.28 2.45 1g7iA1 PRO 80 HB3 0.14 0.06 0.10 -0.04 2.02 2.27 1g7iA1 PRO 80 HG2 0.07 0.08 0.11 -0.04 2.03 2.24 1g7iA1 PRO 80 HG3 0.13 0.03 0.13 -0.04 2.03 2.27 1g7iA1 PRO 80 HD2 0.04 0.13 0.20 -0.04 3.68 4.00 1g7iA1 PRO 80 HD3 0.05 0.15 0.25 -0.04 3.65 4.06 1g7iA1 GLU 81 H 0.06 0.08 -0.24 -0.55 8.60 7.96 1g7iA1 GLU 81 HA 0.11 0.15 0.48 -0.75 4.29 4.27 1g7iA1 GLU 81 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 1g7iA1 GLU 81 HB3 0.06 -0.03 0.06 -0.04 1.99 2.05 1g7iA1 GLU 81 HG2 0.08 0.05 -0.29 -0.04 2.34 2.14 1g7iA1 GLU 81 HG3 0.07 0.04 -0.05 -0.04 2.34 2.37 1g7iA1 ASP 82 H -0.07 0.56 -0.38 -0.55 8.40 7.96 1g7iA1 ASP 82 HA 0.20 0.15 0.63 -0.75 4.63 4.86 1g7iA1 ASP 82 HB2 -0.35 0.06 -0.00 -0.04 2.71 2.38 1g7iA1 ASP 82 HB3 -0.03 -0.00 -0.05 -0.04 2.70 2.58 1g7iA1 PHE 83 H -0.02 0.22 -0.15 -0.55 8.34 7.84 1g7iA1 PHE 83 HA 0.13 0.03 0.39 -0.75 4.62 4.42 1g7iA1 PHE 83 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 1g7iA1 PHE 83 HB3 0.05 0.02 0.05 -0.04 3.06 3.14 1g7iA1 PHE 83 HD2 0.04 0.20 -0.19 -0.04 7.28 7.28 1g7iA1 PHE 83 HE2 0.01 0.02 -0.29 -0.04 7.38 7.07 1g7iA1 PHE 83 HZ -0.00 -0.13 -0.26 -0.04 7.32 6.90 1g7iA1 GLY 84 H 0.28 0.42 0.42 -0.55 8.43 9.00 1g7iA1 GLY 84 HA2 0.11 -0.08 0.41 -0.51 4.01 3.93 1g7iA1 GLY 84 HA3 0.06 0.16 0.70 -0.51 4.01 4.43 1g7iA1 SER 85 H -0.01 0.66 0.37 -0.55 8.46 8.94 1g7iA1 SER 85 HA 0.08 0.36 1.11 -0.75 4.49 5.29 1g7iA1 SER 85 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 1g7iA1 SER 85 HB3 -0.22 -0.02 0.04 -0.04 3.93 3.68 1g7iA1 TYR 86 H 0.00 0.41 0.40 -0.55 8.29 8.55 1g7iA1 TYR 86 HA 0.17 0.40 1.09 -0.75 4.56 5.47 1g7iA1 TYR 86 HB2 0.08 -0.03 0.05 -0.04 3.06 3.12 1g7iA1 TYR 86 HB3 0.25 -0.04 -0.03 -0.04 2.98 3.13 1g7iA1 TYR 86 HD2 0.08 0.00 -0.17 -0.04 7.15 7.01 1g7iA1 TYR 86 HE2 0.12 0.04 -0.14 -0.04 6.85 6.82 1g7iA1 TYR 87 H 0.54 0.53 0.31 -0.55 8.29 9.13 1g7iA1 TYR 87 HA 0.29 0.07 0.91 -0.75 4.56 5.08 1g7iA1 TYR 87 HB2 0.32 -0.05 -0.01 -0.04 3.06 3.28 1g7iA1 TYR 87 HB3 0.29 0.11 0.04 -0.04 2.98 3.38 1g7iA1 TYR 87 HD2 0.09 0.08 -0.19 -0.04 7.15 7.09 1g7iA1 TYR 87 HE2 0.00 0.07 -0.18 -0.04 6.85 6.70 1g7iA1 CYS 88 H 0.14 0.04 0.19 -0.55 8.50 8.33 1g7iA1 CYS 88 HA -0.51 0.38 1.05 -0.75 4.58 4.74 1g7iA1 CYS 88 HB2 -1.06 0.07 0.04 -0.04 2.97 1.97 1g7iA1 CYS 88 HB3 -1.98 0.01 -0.04 -0.04 2.97 0.93 1g7iA1 GLN 89 H -0.21 0.58 0.31 -0.55 8.47 8.60 1g7iA1 GLN 89 HA -0.28 0.24 0.75 -0.75 4.36 4.30 1g7iA1 GLN 89 HB2 -0.39 0.01 -0.10 -0.04 2.15 1.62 1g7iA1 GLN 89 HB3 0.16 -0.08 -0.03 -0.04 2.02 2.02 1g7iA1 GLN 89 HG2 -0.83 0.20 -0.10 -0.04 2.40 1.63 1g7iA1 GLN 89 HG3 -1.38 0.04 -0.08 -0.04 2.39 0.94 1g7iA1 GLN 89 HE21 -0.74 -0.05 -0.08 -0.04 6.97 6.06 1g7iA1 GLN 89 HE22 -1.10 0.09 -0.05 -0.04 7.69 6.58 1g7iA1 HIS 90 H -0.24 0.40 0.27 -0.55 8.41 8.30 1g7iA1 HIS 90 HA -0.01 0.28 1.11 -0.75 4.63 5.26 1g7iA1 HIS 90 HB2 -0.02 0.03 0.14 -0.04 3.26 3.38 1g7iA1 HIS 90 HB3 -0.12 -0.06 0.02 -0.04 3.20 3.00 1g7iA1 HIS 90 HD2 -0.11 0.01 0.01 -0.04 6.97 6.82 1g7iA1 HIS 90 HE1 0.01 0.28 -0.07 -0.04 7.75 7.93 1g7iA1 PHE 91 H 0.42 0.54 0.22 -0.55 8.34 8.97 1g7iA1 PHE 91 HA -0.16 0.23 0.86 -0.75 4.62 4.80 1g7iA1 PHE 91 HB2 0.21 -0.06 0.01 -0.04 3.15 3.27 1g7iA1 PHE 91 HB3 0.00 -0.01 0.19 -0.04 3.06 3.20 1g7iA1 PHE 91 HD2 -0.01 0.00 -0.23 -0.04 7.28 7.00 1g7iA1 PHE 91 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 1g7iA1 PHE 91 HZ 0.12 -0.01 -0.11 -0.04 7.32 7.28 1g7iA1 PHE 92 H 0.72 0.10 -0.05 -0.55 8.34 8.56 1g7iA1 PHE 92 HA -0.04 0.08 0.88 -0.75 4.62 4.80 1g7iA1 PHE 92 HB2 0.25 0.03 0.16 -0.04 3.15 3.55 1g7iA1 PHE 92 HB3 0.17 0.01 0.17 -0.04 3.06 3.37 1g7iA1 PHE 92 HD2 0.11 0.03 -0.06 -0.04 7.28 7.31 1g7iA1 PHE 92 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.29 1g7iA1 PHE 92 HZ -0.11 -0.03 -0.05 -0.04 7.32 7.09 1g7iA1 SER 93 H -0.44 0.13 0.10 -0.55 8.46 7.71 1g7iA1 SER 93 HA -0.25 -0.01 0.24 -0.75 4.49 3.72 1g7iA1 SER 93 HB2 -0.51 -0.06 -0.07 -0.04 3.95 3.26 1g7iA1 SER 93 HB3 -0.14 0.23 -0.04 -0.04 3.93 3.94 1g7iA1 THR 94 H -0.07 0.22 0.19 -0.55 8.28 8.06 1g7iA1 THR 94 HA -0.08 0.13 0.45 -0.75 4.39 4.14 1g7iA1 THR 94 HB -0.06 -0.02 0.07 -0.04 4.32 4.28 1g7iA1 THR 94 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 1g7iA1 PRO 95 HA -0.07 -0.01 0.38 -0.51 4.44 4.23 1g7iA1 PRO 95 HB2 -0.02 0.14 -0.07 -0.04 2.28 2.29 1g7iA1 PRO 95 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.05 1g7iA1 PRO 95 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1g7iA1 PRO 95 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1g7iA1 PRO 95 HD2 0.03 0.03 0.19 -0.04 3.68 3.90 1g7iA1 PRO 95 HD3 0.01 0.16 0.54 -0.04 3.65 4.32 1g7iA1 ARG 96 H -0.19 0.06 0.16 -0.55 8.46 7.94 1g7iA1 ARG 96 HA -0.79 0.19 0.71 -0.75 4.34 3.69 1g7iA1 ARG 96 HB2 -0.41 -0.11 0.12 -0.04 1.90 1.46 1g7iA1 ARG 96 HB3 -0.75 0.05 0.09 -0.04 1.80 1.15 1g7iA1 ARG 96 HG2 -0.84 -0.07 0.08 -0.04 1.67 0.80 1g7iA1 ARG 96 HG3 -0.69 0.11 0.14 -0.04 1.67 1.19 1g7iA1 ARG 96 HD2 -0.23 -0.03 -0.09 -0.04 3.22 2.83 1g7iA1 ARG 96 HD3 -0.23 -0.11 0.04 -0.04 3.22 2.88 1g7iA1 THR 97 H -0.56 0.22 0.27 -0.55 8.28 7.65 1g7iA1 THR 97 HA -0.08 0.15 0.76 -0.75 4.39 4.47 1g7iA1 THR 97 HB 0.06 0.00 0.17 -0.04 4.32 4.51 1g7iA1 THR 97 HG23 0.07 0.02 -0.23 -0.04 1.22 1.03 1g7iA1 PHE 98 H 0.19 0.18 0.21 -0.55 8.34 8.37 1g7iA1 PHE 98 HA -0.02 0.21 1.09 -0.75 4.62 5.14 1g7iA1 PHE 98 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.13 1g7iA1 PHE 98 HB3 0.03 0.12 0.15 -0.04 3.06 3.32 1g7iA1 PHE 98 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.12 1g7iA1 PHE 98 HE2 -0.30 -0.01 -0.12 -0.04 7.38 6.90 1g7iA1 PHE 98 HZ -0.27 -0.01 -0.10 -0.04 7.32 6.90 1g7iA1 GLY 99 H 0.22 0.49 0.29 -0.55 8.43 8.88 1g7iA1 GLY 99 HA2 0.11 0.23 0.56 -0.51 4.01 4.40 1g7iA1 GLY 99 HA3 0.12 -0.08 0.32 -0.51 4.01 3.85 1g7iA1 GLY 100 H 0.12 0.03 0.23 -0.55 8.43 8.27 1g7iA1 GLY 100 HA2 0.15 0.08 0.40 -0.51 4.01 4.14 1g7iA1 GLY 100 HA3 0.11 0.03 0.43 -0.51 4.01 4.08 1g7iA1 GLY 101 H 0.17 -0.15 -0.41 -0.55 8.43 7.50 1g7iA1 GLY 101 HA2 -0.39 0.23 0.48 -0.51 4.01 3.82 1g7iA1 GLY 101 HA3 -0.25 0.11 0.63 -0.51 4.01 4.00 1g7iA1 THR 102 H -0.18 0.29 0.29 -0.55 8.28 8.14 1g7iA1 THR 102 HA 0.03 0.31 0.77 -0.75 4.39 4.74 1g7iA1 THR 102 HB 0.11 -0.13 0.02 -0.04 4.32 4.28 1g7iA1 THR 102 HG23 0.04 -0.01 -0.44 -0.04 1.22 0.76 1g7iA1 LYS 103 H 0.04 0.58 0.14 -0.55 8.42 8.62 1g7iA1 LYS 103 HA 0.08 0.12 0.75 -0.75 4.32 4.51 1g7iA1 LYS 103 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 1g7iA1 LYS 103 HB3 0.05 -0.09 0.24 -0.04 1.79 1.95 1g7iA1 LYS 103 HG2 0.07 0.01 -0.13 -0.04 1.46 1.37 1g7iA1 LYS 103 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.44 1g7iA1 LYS 103 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 1g7iA1 LYS 103 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1g7iA1 LYS 103 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1g7iA1 LYS 103 HE3 0.04 0.08 0.02 -0.04 2.99 3.08 1g7iA1 LEU 104 H 0.20 0.78 0.30 -0.55 8.37 9.10 1g7iA1 LEU 104 HA 0.12 0.09 0.81 -0.75 4.35 4.61 1g7iA1 LEU 104 HB2 0.08 -0.01 -0.01 -0.04 1.64 1.66 1g7iA1 LEU 104 HB3 0.28 0.09 0.23 -0.04 1.64 2.20 1g7iA1 LEU 104 HG 0.21 -0.07 -0.34 -0.04 1.64 1.40 1g7iA1 LEU 104 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.74 1g7iA1 LEU 104 HD23 -0.17 0.03 -0.24 -0.04 0.89 0.47 1g7iA1 GLU 105 H 0.15 0.83 0.33 -0.55 8.60 9.37 1g7iA1 GLU 105 HA 0.09 0.12 0.96 -0.75 4.29 4.71 1g7iA1 GLU 105 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1g7iA1 GLU 105 HB3 -0.02 0.02 0.07 -0.04 1.99 2.03 1g7iA1 GLU 105 HG2 0.04 0.00 -0.15 -0.04 2.34 2.19 1g7iA1 GLU 105 HG3 0.07 -0.02 -0.47 -0.04 2.34 1.88 1g7iA1 ILE 106 H -0.36 0.12 0.17 -0.55 8.25 7.62 1g7iA1 ILE 106 HA -0.49 0.17 0.57 -0.75 4.18 3.68 1g7iA1 ILE 106 HB -0.31 0.02 0.14 -0.04 1.89 1.69 1g7iA1 ILE 106 HG12 -1.88 -0.00 0.05 -0.04 1.49 -0.38 1g7iA1 ILE 106 HG13 -1.16 -0.02 0.12 -0.04 1.21 0.11 1g7iA1 ILE 106 HG23 -0.21 -0.03 -0.01 -0.04 0.93 0.63 1g7iA1 ILE 106 HD13 -0.31 0.01 0.05 -0.04 0.88 0.60 1g7iA1 LYS 107 H -0.02 0.36 0.08 -0.55 8.42 8.28 1g7iA1 LYS 107 HA -0.02 0.15 0.36 -0.75 4.32 4.06 1g7iA1 LYS 107 HB2 0.02 -0.02 -0.28 -0.04 1.87 1.55 1g7iA1 LYS 107 HB3 0.01 -0.03 -0.12 -0.04 1.79 1.61 1g7iA1 LYS 107 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 1g7iA1 LYS 107 HG3 0.00 0.02 -0.07 -0.04 1.46 1.38 1g7iA1 LYS 107 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 1g7iA1 LYS 107 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1g7iA1 LYS 107 HE2 0.01 0.09 -0.12 -0.04 2.99 2.94 1g7iA1 LYS 107 HE3 0.03 -0.12 -0.20 -0.04 2.99 2.66