============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 3 1.040 -3.316 -13.553 48.893 -99.200 -91.000 TRP6 3 1.020 -4.642 -15.012 47.589 -99.200 -91.000 HIS 8 0.900 -14.605 -3.892 48.025 -99.200 -91.000 PHE 17 1.000 11.546 3.435 45.857 -99.200 -91.000 TRP 28 1.040 4.236 0.355 40.020 -99.200 -91.000 TRP6 28 1.020 4.177 -1.654 41.254 -99.200 -91.000 PHE 38 1.000 8.319 10.139 39.226 -99.200 -91.000 PHE 43 1.000 14.537 9.814 25.051 -99.200 -91.000 PHE 49 1.000 19.985 15.277 19.708 -99.200 -91.000 TYR 70 0.840 16.410 17.963 14.243 -99.200 -91.000 TYR 75 0.840 0.979 15.147 21.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7bB1 THR 5 HA -0.08 -0.08 0.22 -0.75 4.39 3.70 1a7bB1 THR 5 HB -0.06 -0.01 0.05 -0.04 4.32 4.25 1a7bB1 THR 5 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 1a7bB1 VAL 6 H -0.17 0.15 0.11 -0.55 8.24 7.78 1a7bB1 VAL 6 HA 0.02 0.20 1.01 -0.75 4.13 4.60 1a7bB1 VAL 6 HB 0.01 0.04 -0.03 -0.04 2.12 2.10 1a7bB1 VAL 6 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1a7bB1 VAL 6 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.81 1a7bB1 TRP 7 H 0.24 0.18 0.16 -0.55 7.97 8.01 1a7bB1 TRP 7 HA 0.00 0.16 0.83 -0.75 4.62 4.87 1a7bB1 TRP 7 HB2 0.00 -0.00 0.08 -0.04 3.23 3.27 1a7bB1 TRP 7 HB3 -0.00 -0.00 -0.04 -0.04 3.23 3.15 1a7bB1 TRP 7 HD1 0.01 0.04 -0.07 -0.04 7.22 7.15 1a7bB1 TRP 7 HE1 0.01 0.02 -0.09 -0.04 10.20 10.10 1a7bB1 TRP 7 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 1a7bB1 TRP 7 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.36 1a7bB1 TRP 7 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 1a7bB1 TRP 7 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.13 1a7bB1 GLY 8 H 0.23 0.27 0.13 -0.55 8.43 8.53 1a7bB1 GLY 8 HA2 0.10 0.09 0.63 -0.51 4.01 4.33 1a7bB1 GLY 8 HA3 0.07 0.06 0.17 -0.51 4.01 3.80 1a7bB1 ALA 9 H 0.07 0.15 0.08 -0.55 8.40 8.16 1a7bB1 ALA 9 HA 0.10 0.05 0.66 -0.75 4.34 4.41 1a7bB1 ALA 9 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1a7bB1 LEU 10 H 0.09 0.07 0.18 -0.55 8.37 8.17 1a7bB1 LEU 10 HA 0.05 0.13 0.39 -0.75 4.35 4.16 1a7bB1 LEU 10 HB2 0.05 0.00 0.17 -0.04 1.64 1.83 1a7bB1 LEU 10 HB3 0.04 0.01 0.04 -0.04 1.64 1.68 1a7bB1 LEU 10 HG 0.02 0.03 0.09 -0.04 1.64 1.74 1a7bB1 LEU 10 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1a7bB1 LEU 10 HD23 -0.00 -0.05 0.06 -0.04 0.89 0.85 1a7bB1 GLY 11 H -0.01 0.14 0.12 -0.55 8.43 8.12 1a7bB1 GLY 11 HA2 -0.10 -0.02 0.39 -0.51 4.01 3.78 1a7bB1 GLY 11 HA3 -0.21 0.08 0.43 -0.51 4.01 3.80 1a7bB1 HIS 12 H 0.10 0.40 -0.75 -0.55 8.41 7.61 1a7bB1 HIS 12 HA -0.00 0.10 0.74 -0.75 4.63 4.71 1a7bB1 HIS 12 HB2 0.00 0.09 -0.01 -0.04 3.26 3.31 1a7bB1 HIS 12 HB3 -0.00 -0.08 0.13 -0.04 3.20 3.21 1a7bB1 HIS 12 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1a7bB1 HIS 12 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1a7bB1 GLY 13 H 0.09 0.06 0.12 -0.55 8.43 8.16 1a7bB1 GLY 13 HA2 0.01 0.15 0.63 -0.51 4.01 4.28 1a7bB1 GLY 13 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 1a7bB1 ILE 14 H -0.03 0.25 0.15 -0.55 8.25 8.07 1a7bB1 ILE 14 HA -0.01 0.13 0.73 -0.75 4.18 4.28 1a7bB1 ILE 14 HB 0.01 0.06 -0.21 -0.04 1.89 1.70 1a7bB1 ILE 14 HG12 -0.02 0.00 -0.24 -0.04 1.49 1.20 1a7bB1 ILE 14 HG13 -0.05 -0.04 -0.50 -0.04 1.21 0.58 1a7bB1 ILE 14 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1a7bB1 ILE 14 HD13 0.01 -0.04 0.06 -0.04 0.88 0.88 1a7bB1 ASN 15 H -0.03 0.23 0.08 -0.55 8.53 8.25 1a7bB1 ASN 15 HA -0.13 0.17 0.87 -0.75 4.76 4.92 1a7bB1 ASN 15 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 1a7bB1 ASN 15 HB3 -0.05 0.04 -0.08 -0.04 2.79 2.66 1a7bB1 ASN 15 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 1a7bB1 ASN 15 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 1a7bB1 LEU 16 H -0.30 0.19 -0.00 -0.55 8.37 7.70 1a7bB1 LEU 16 HA -0.06 0.10 0.66 -0.75 4.35 4.30 1a7bB1 LEU 16 HB2 -0.94 -0.03 0.13 -0.04 1.64 0.75 1a7bB1 LEU 16 HB3 -0.11 0.08 0.01 -0.04 1.64 1.58 1a7bB1 LEU 16 HG -0.28 -0.02 -0.09 -0.04 1.64 1.21 1a7bB1 LEU 16 HD13 -0.21 0.00 -0.03 -0.04 0.93 0.65 1a7bB1 LEU 16 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.67 1a7bB1 ASN 17 H 0.05 0.19 0.11 -0.55 8.53 8.33 1a7bB1 ASN 17 HA 0.11 0.04 0.51 -0.75 4.76 4.67 1a7bB1 ASN 17 HB2 0.08 0.00 0.06 -0.04 2.88 2.98 1a7bB1 ASN 17 HB3 0.09 0.02 -0.07 -0.04 2.79 2.79 1a7bB1 ASN 17 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 1a7bB1 ASN 17 HD22 0.05 -0.00 -0.01 -0.04 7.74 7.74 1a7bB1 ILE 18 H 0.19 0.11 0.10 -0.55 8.25 8.10 1a7bB1 ILE 18 HA 0.12 0.22 0.76 -0.75 4.18 4.52 1a7bB1 ILE 18 HB 0.12 0.03 0.01 -0.04 1.89 2.01 1a7bB1 ILE 18 HG12 -0.05 0.03 -0.24 -0.04 1.49 1.19 1a7bB1 ILE 18 HG13 -0.21 0.06 -0.01 -0.04 1.21 1.01 1a7bB1 ILE 18 HG23 0.15 -0.02 0.06 -0.04 0.93 1.07 1a7bB1 ILE 18 HD13 -0.87 -0.02 -0.05 -0.04 0.88 -0.10 1a7bB1 PRO 19 HA 0.08 -0.05 0.43 -0.51 4.44 4.39 1a7bB1 PRO 19 HB2 0.04 0.03 -0.03 -0.04 2.28 2.27 1a7bB1 PRO 19 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1a7bB1 PRO 19 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 1a7bB1 PRO 19 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1a7bB1 PRO 19 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 1a7bB1 PRO 19 HD3 0.08 0.30 0.20 -0.04 3.65 4.19 1a7bB1 ASN 20 H 0.07 0.12 0.17 -0.55 8.53 8.34 1a7bB1 ASN 20 HA 0.05 0.01 0.32 -0.75 4.76 4.38 1a7bB1 ASN 20 HB2 0.06 0.15 -0.07 -0.04 2.88 2.97 1a7bB1 ASN 20 HB3 0.04 -0.02 0.20 -0.04 2.79 2.97 1a7bB1 ASN 20 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 1a7bB1 ASN 20 HD22 0.03 0.02 0.08 -0.04 7.74 7.82 1a7bB1 PHE 21 H 0.19 0.22 -0.37 -0.55 8.34 7.82 1a7bB1 PHE 21 HA 0.00 0.19 0.93 -0.75 4.62 4.98 1a7bB1 PHE 21 HB2 -0.00 0.11 -0.22 -0.04 3.15 3.00 1a7bB1 PHE 21 HB3 0.02 0.08 -0.08 -0.04 3.06 3.04 1a7bB1 PHE 21 HD2 0.00 0.03 -0.13 -0.04 7.28 7.14 1a7bB1 PHE 21 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1a7bB1 PHE 21 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.19 1a7bB1 GLN 22 H -1.27 0.24 0.06 -0.55 8.47 6.95 1a7bB1 GLN 22 HA -0.27 0.12 0.75 -0.75 4.36 4.21 1a7bB1 GLN 22 HB2 -0.20 0.03 -0.19 -0.04 2.15 1.75 1a7bB1 GLN 22 HB3 -0.29 -0.04 0.07 -0.04 2.02 1.73 1a7bB1 GLN 22 HG2 -0.11 -0.03 -0.06 -0.04 2.40 2.16 1a7bB1 GLN 22 HG3 -0.14 0.04 -0.08 -0.04 2.39 2.17 1a7bB1 GLN 22 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1a7bB1 GLN 22 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 1a7bB1 MET 23 H -0.19 0.17 0.05 -0.55 8.47 7.95 1a7bB1 MET 23 HA -0.13 0.02 0.54 -0.75 4.52 4.20 1a7bB1 MET 23 HB2 0.23 -0.00 0.07 -0.04 2.15 2.41 1a7bB1 MET 23 HB3 0.01 -0.01 0.15 -0.04 2.03 2.14 1a7bB1 MET 23 HG2 -0.03 -0.01 -0.05 -0.04 2.63 2.50 1a7bB1 MET 23 HG3 -0.00 0.01 -0.23 -0.04 2.56 2.30 1a7bB1 MET 23 HE3 -0.19 -0.01 -0.11 -0.04 2.10 1.75 1a7bB1 THR 24 H -0.06 0.13 0.30 -0.55 8.28 8.10 1a7bB1 THR 24 HA -0.03 0.25 0.89 -0.75 4.39 4.73 1a7bB1 THR 24 HB -0.03 -0.06 0.18 -0.04 4.32 4.37 1a7bB1 THR 24 HG23 -0.12 0.12 -0.14 -0.04 1.22 1.04 1a7bB1 ASP 25 H 0.01 0.17 0.15 -0.55 8.40 8.18 1a7bB1 ASP 25 HA 0.06 0.18 0.43 -0.75 4.63 4.54 1a7bB1 ASP 25 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 1a7bB1 ASP 25 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 1a7bB1 ASP 26 H 0.03 -0.05 -0.30 -0.55 8.40 7.53 1a7bB1 ASP 26 HA 0.04 0.09 0.38 -0.75 4.63 4.39 1a7bB1 ASP 26 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.68 1a7bB1 ASP 26 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 1a7bB1 ILE 27 H 0.09 0.07 -0.29 -0.55 8.25 7.57 1a7bB1 ILE 27 HA 0.14 -0.04 0.40 -0.75 4.18 3.93 1a7bB1 ILE 27 HB 0.20 0.15 0.10 -0.04 1.89 2.30 1a7bB1 ILE 27 HG12 0.08 -0.14 0.18 -0.04 1.49 1.57 1a7bB1 ILE 27 HG13 0.31 -0.04 0.14 -0.04 1.21 1.58 1a7bB1 ILE 27 HG23 0.29 -0.01 -0.19 -0.04 0.93 0.98 1a7bB1 ILE 27 HD13 0.23 0.03 0.01 -0.04 0.88 1.10 1a7bB1 ASP 28 H 0.11 0.05 0.27 -0.55 8.40 8.29 1a7bB1 ASP 28 HA 0.10 0.16 0.89 -0.75 4.63 5.03 1a7bB1 ASP 28 HB2 0.05 0.11 0.11 -0.04 2.71 2.94 1a7bB1 ASP 28 HB3 0.05 -0.02 0.21 -0.04 2.70 2.90 1a7bB1 GLU 29 H 0.10 0.08 0.21 -0.55 8.60 8.43 1a7bB1 GLU 29 HA 0.10 0.52 1.08 -0.75 4.29 5.23 1a7bB1 GLU 29 HB2 -0.02 0.00 -0.06 -0.04 2.09 1.98 1a7bB1 GLU 29 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 1a7bB1 GLU 29 HG2 -0.00 -0.10 -0.33 -0.04 2.34 1.87 1a7bB1 GLU 29 HG3 0.00 0.18 0.01 -0.04 2.34 2.50 1a7bB1 VAL 30 H 0.19 0.55 0.25 -0.55 8.24 8.68 1a7bB1 VAL 30 HA -0.10 0.13 0.75 -0.75 4.13 4.15 1a7bB1 VAL 30 HB 0.14 -0.04 0.09 -0.04 2.12 2.27 1a7bB1 VAL 30 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.64 1a7bB1 VAL 30 HG23 0.06 0.01 -0.28 -0.04 0.95 0.71 1a7bB1 ARG 31 H -0.17 0.22 0.08 -0.55 8.46 8.04 1a7bB1 ARG 31 HA 0.03 0.28 1.26 -0.75 4.34 5.16 1a7bB1 ARG 31 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 1a7bB1 ARG 31 HB3 -0.03 -0.05 -0.04 -0.04 1.80 1.64 1a7bB1 ARG 31 HG2 -0.10 -0.05 0.07 -0.04 1.67 1.55 1a7bB1 ARG 31 HG3 -0.11 0.01 0.01 -0.04 1.67 1.54 1a7bB1 ARG 31 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 1a7bB1 ARG 31 HD3 -0.04 0.04 -0.07 -0.04 3.22 3.11 1a7bB1 TRP 32 H 0.22 0.77 0.34 -0.55 7.97 8.75 1a7bB1 TRP 32 HA -0.03 0.14 0.79 -0.75 4.62 4.76 1a7bB1 TRP 32 HB2 -0.02 -0.05 0.21 -0.04 3.23 3.33 1a7bB1 TRP 32 HB3 -0.02 -0.00 0.01 -0.04 3.23 3.18 1a7bB1 TRP 32 HD1 -0.02 -0.00 -0.15 -0.04 7.22 7.00 1a7bB1 TRP 32 HE1 -0.07 -0.01 -0.09 -0.04 10.20 9.99 1a7bB1 TRP 32 HE3 -0.03 -0.01 0.03 -0.04 7.59 7.53 1a7bB1 TRP 32 HZ2 -0.06 0.01 -0.15 -0.04 7.44 7.20 1a7bB1 TRP 32 HZ3 -0.04 0.00 -0.02 -0.04 7.13 7.04 1a7bB1 TRP 32 HH2 -0.04 0.07 -0.23 -0.04 7.19 6.95 1a7bB1 GLU 33 H 0.16 0.28 0.19 -0.55 8.60 8.69 1a7bB1 GLU 33 HA 0.09 -0.02 0.81 -0.75 4.29 4.41 1a7bB1 GLU 33 HB2 -0.00 -0.06 -0.03 -0.04 2.09 1.95 1a7bB1 GLU 33 HB3 0.02 0.27 -0.23 -0.04 1.99 2.01 1a7bB1 GLU 33 HG2 0.02 -0.04 -0.09 -0.04 2.34 2.18 1a7bB1 GLU 33 HG3 0.01 -0.09 -0.77 -0.04 2.34 1.44 1a7bB1 ARG 34 H 0.05 0.39 0.04 -0.55 8.46 8.39 1a7bB1 ARG 34 HA 0.05 0.12 0.86 -0.75 4.34 4.61 1a7bB1 ARG 34 HB2 0.04 0.01 0.03 -0.04 1.90 1.93 1a7bB1 ARG 34 HB3 0.02 -0.01 0.14 -0.04 1.80 1.92 1a7bB1 ARG 34 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.49 1a7bB1 ARG 34 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1a7bB1 ARG 34 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1a7bB1 ARG 34 HD3 -0.00 0.02 0.00 -0.04 3.22 3.19 1a7bB1 GLY 35 H 0.01 0.18 0.01 -0.55 8.43 8.09 1a7bB1 GLY 35 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 1a7bB1 GLY 35 HA3 0.00 -0.00 0.43 -0.51 4.01 3.93 1a7bB1 SER 36 H -0.00 0.09 0.19 -0.55 8.46 8.19 1a7bB1 SER 36 HA -0.01 0.13 0.45 -0.75 4.49 4.31 1a7bB1 SER 36 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1a7bB1 SER 36 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.95 1a7bB1 THR 37 H 0.00 0.13 -0.06 -0.55 8.28 7.80 1a7bB1 THR 37 HA -0.00 0.02 0.42 -0.75 4.39 4.08 1a7bB1 THR 37 HB 0.01 0.19 0.14 -0.04 4.32 4.61 1a7bB1 THR 37 HG23 0.01 -0.02 -0.26 -0.04 1.22 0.90 1a7bB1 LEU 38 H 0.00 0.12 0.16 -0.55 8.37 8.11 1a7bB1 LEU 38 HA 0.03 0.13 0.62 -0.75 4.35 4.38 1a7bB1 LEU 38 HB2 -0.01 0.01 0.11 -0.04 1.64 1.72 1a7bB1 LEU 38 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1a7bB1 LEU 38 HG 0.00 0.01 -0.05 -0.04 1.64 1.57 1a7bB1 LEU 38 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1a7bB1 LEU 38 HD23 0.04 0.03 -0.34 -0.04 0.89 0.58 1a7bB1 VAL 39 H 0.09 0.50 0.30 -0.55 8.24 8.58 1a7bB1 VAL 39 HA 0.03 0.12 0.65 -0.75 4.13 4.18 1a7bB1 VAL 39 HB 0.15 -0.04 -0.18 -0.04 2.12 2.01 1a7bB1 VAL 39 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 1a7bB1 VAL 39 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 1a7bB1 ALA 40 H 0.19 0.36 0.25 -0.55 8.40 8.65 1a7bB1 ALA 40 HA 0.08 0.19 0.78 -0.75 4.34 4.63 1a7bB1 ALA 40 HB3 0.14 -0.00 -0.01 -0.04 1.41 1.50 1a7bB1 GLU 41 H 0.10 0.27 0.14 -0.55 8.60 8.55 1a7bB1 GLU 41 HA 0.10 0.21 1.09 -0.75 4.29 4.93 1a7bB1 GLU 41 HB2 0.03 0.02 -0.14 -0.04 2.09 1.96 1a7bB1 GLU 41 HB3 0.03 -0.01 0.01 -0.04 1.99 1.99 1a7bB1 GLU 41 HG2 -0.02 -0.01 -0.11 -0.04 2.34 2.16 1a7bB1 GLU 41 HG3 -0.01 -0.00 -0.42 -0.04 2.34 1.87 1a7bB1 PHE 42 H 0.17 0.62 0.34 -0.55 8.34 8.92 1a7bB1 PHE 42 HA 0.03 0.20 0.99 -0.75 4.62 5.09 1a7bB1 PHE 42 HB2 0.06 0.01 -0.02 -0.04 3.15 3.16 1a7bB1 PHE 42 HB3 0.05 -0.05 0.14 -0.04 3.06 3.16 1a7bB1 PHE 42 HD2 0.04 -0.08 -0.18 -0.04 7.28 7.01 1a7bB1 PHE 42 HE2 0.05 0.05 -0.20 -0.04 7.38 7.23 1a7bB1 PHE 42 HZ 0.04 0.02 -0.08 -0.04 7.32 7.26 1a7bB1 LYS 43 H -0.66 0.26 0.10 -0.55 8.42 7.56 1a7bB1 LYS 43 HA -0.44 0.49 0.91 -0.75 4.32 4.52 1a7bB1 LYS 43 HB2 -0.13 -0.03 -0.17 -0.04 1.87 1.51 1a7bB1 LYS 43 HB3 -0.16 -0.02 -0.01 -0.04 1.79 1.55 1a7bB1 LYS 43 HG2 -0.09 0.30 -0.20 -0.04 1.46 1.43 1a7bB1 LYS 43 HG3 -0.10 -0.10 -0.01 -0.04 1.46 1.20 1a7bB1 LYS 43 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.49 1a7bB1 LYS 43 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.48 1a7bB1 LYS 43 HE2 0.10 -0.10 -0.10 -0.04 2.99 2.85 1a7bB1 LYS 43 HE3 0.07 0.09 -0.21 -0.04 2.99 2.90 1a7bB1 ARG 44 H -0.34 0.53 0.32 -0.55 8.46 8.41 1a7bB1 ARG 44 HA -0.21 0.05 0.56 -0.75 4.34 3.98 1a7bB1 ARG 44 HB2 0.03 0.12 0.25 -0.04 1.90 2.26 1a7bB1 ARG 44 HB3 0.00 -0.04 0.12 -0.04 1.80 1.85 1a7bB1 ARG 44 HG2 0.06 -0.04 0.01 -0.04 1.67 1.66 1a7bB1 ARG 44 HG3 0.18 -0.05 0.06 -0.04 1.67 1.81 1a7bB1 ARG 44 HD2 0.10 0.04 0.02 -0.04 3.22 3.33 1a7bB1 ARG 44 HD3 0.12 -0.10 0.02 -0.04 3.22 3.22 1a7bB1 LYS 45 H -0.06 0.01 0.07 -0.55 8.42 7.89 1a7bB1 LYS 45 HA -0.01 0.16 0.67 -0.75 4.32 4.39 1a7bB1 LYS 45 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 1a7bB1 LYS 45 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.77 1a7bB1 LYS 45 HG2 0.00 0.21 0.00 -0.04 1.46 1.63 1a7bB1 LYS 45 HG3 0.00 -0.04 0.06 -0.04 1.46 1.45 1a7bB1 LYS 45 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1a7bB1 LYS 45 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1a7bB1 LYS 45 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1a7bB1 LYS 45 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1a7bB1 PRO 48 HA 0.03 0.06 0.44 -0.51 4.44 4.46 1a7bB1 PRO 48 HB2 0.01 -0.03 -0.04 -0.04 2.28 2.18 1a7bB1 PRO 48 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1a7bB1 PRO 48 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1a7bB1 PRO 48 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1a7bB1 PRO 48 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 1a7bB1 PRO 48 HD3 0.00 0.20 0.28 -0.04 3.65 4.09 1a7bB1 PHE 49 H 0.16 0.11 0.13 -0.55 8.34 8.19 1a7bB1 PHE 49 HA -0.01 0.16 0.70 -0.75 4.62 4.72 1a7bB1 PHE 49 HB2 -0.02 0.04 0.03 -0.04 3.15 3.15 1a7bB1 PHE 49 HB3 -0.02 -0.03 0.11 -0.04 3.06 3.08 1a7bB1 PHE 49 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 1a7bB1 PHE 49 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1a7bB1 PHE 49 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 1a7bB1 LEU 50 H -0.61 0.30 0.13 -0.55 8.37 7.64 1a7bB1 LEU 50 HA -0.40 0.07 0.80 -0.75 4.35 4.07 1a7bB1 LEU 50 HB2 -0.16 0.02 -0.02 -0.04 1.64 1.44 1a7bB1 LEU 50 HB3 -0.06 0.06 -0.05 -0.04 1.64 1.56 1a7bB1 LEU 50 HG -0.09 0.07 -0.38 -0.04 1.64 1.21 1a7bB1 LEU 50 HD13 -0.01 0.09 -0.05 -0.04 0.93 0.92 1a7bB1 LEU 50 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.65 1a7bB1 LYS 51 H -0.33 0.11 0.09 -0.55 8.42 7.73 1a7bB1 LYS 51 HA -0.15 0.08 0.41 -0.75 4.32 3.91 1a7bB1 LYS 51 HB2 -0.13 0.03 0.12 -0.04 1.87 1.85 1a7bB1 LYS 51 HB3 0.10 -0.11 0.14 -0.04 1.79 1.87 1a7bB1 LYS 51 HG2 0.14 -0.01 -0.18 -0.04 1.46 1.37 1a7bB1 LYS 51 HG3 0.11 0.03 0.03 -0.04 1.46 1.58 1a7bB1 LYS 51 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.64 1a7bB1 LYS 51 HD3 0.26 -0.04 -0.03 -0.04 1.68 1.83 1a7bB1 LYS 51 HE2 0.12 -0.03 -0.04 -0.04 2.99 2.99 1a7bB1 LYS 51 HE3 0.07 0.02 -0.02 -0.04 2.99 3.01 1a7bB1 SER 52 H 0.34 0.05 0.01 -0.55 8.46 8.31 1a7bB1 SER 52 HA 0.02 0.29 0.75 -0.75 4.49 4.80 1a7bB1 SER 52 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1a7bB1 SER 52 HB3 0.10 0.11 -0.10 -0.04 3.93 4.00 1a7bB1 GLY 53 H -0.03 0.17 0.16 -0.55 8.43 8.18 1a7bB1 GLY 53 HA2 -0.03 0.22 0.53 -0.51 4.01 4.21 1a7bB1 GLY 53 HA3 -0.04 0.04 0.34 -0.51 4.01 3.84 1a7bB1 ALA 54 H -0.17 -0.04 -0.22 -0.55 8.40 7.43 1a7bB1 ALA 54 HA -0.21 0.07 0.40 -0.75 4.34 3.85 1a7bB1 ALA 54 HB3 -0.53 -0.00 0.05 -0.04 1.41 0.89 1a7bB1 PHE 55 H -0.09 0.13 -0.44 -0.55 8.34 7.38 1a7bB1 PHE 55 HA -0.02 0.31 0.97 -0.75 4.62 5.13 1a7bB1 PHE 55 HB2 -0.07 -0.03 0.02 -0.04 3.15 3.03 1a7bB1 PHE 55 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.03 1a7bB1 PHE 55 HD2 -0.01 -0.13 -0.04 -0.04 7.28 7.06 1a7bB1 PHE 55 HE2 0.09 0.04 -0.06 -0.04 7.38 7.41 1a7bB1 PHE 55 HZ 0.07 0.07 -0.06 -0.04 7.32 7.37 1a7bB1 GLU 56 H 0.15 0.19 0.13 -0.55 8.60 8.52 1a7bB1 GLU 56 HA 0.03 0.06 0.53 -0.75 4.29 4.16 1a7bB1 GLU 56 HB2 0.01 0.18 -0.18 -0.04 2.09 2.05 1a7bB1 GLU 56 HB3 0.02 -0.04 0.00 -0.04 1.99 1.93 1a7bB1 GLU 56 HG2 0.01 0.02 -0.32 -0.04 2.34 2.01 1a7bB1 GLU 56 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1a7bB1 ILE 57 H 0.02 0.18 0.09 -0.55 8.25 7.98 1a7bB1 ILE 57 HA 0.03 0.18 0.88 -0.75 4.18 4.51 1a7bB1 ILE 57 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 1a7bB1 ILE 57 HG12 0.02 0.11 -0.17 -0.04 1.49 1.41 1a7bB1 ILE 57 HG13 0.02 0.11 -0.07 -0.04 1.21 1.23 1a7bB1 ILE 57 HG23 0.02 -0.01 0.03 -0.04 0.93 0.92 1a7bB1 ILE 57 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 1a7bB1 LEU 58 H 0.02 0.70 0.16 -0.55 8.37 8.71 1a7bB1 LEU 58 HA 0.01 0.18 0.60 -0.75 4.35 4.38 1a7bB1 LEU 58 HB2 0.01 -0.14 0.03 -0.04 1.64 1.50 1a7bB1 LEU 58 HB3 0.01 -0.13 0.12 -0.04 1.64 1.60 1a7bB1 LEU 58 HG 0.01 0.16 -0.14 -0.04 1.64 1.63 1a7bB1 LEU 58 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1a7bB1 LEU 58 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 1a7bB1 ALA 59 H 0.01 0.17 0.15 -0.55 8.40 8.18 1a7bB1 ALA 59 HA 0.01 0.18 0.45 -0.75 4.34 4.23 1a7bB1 ALA 59 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1a7bB1 ASN 60 H 0.01 -0.01 -0.33 -0.55 8.53 7.65 1a7bB1 ASN 60 HA 0.01 0.27 0.84 -0.75 4.76 5.12 1a7bB1 ASN 60 HB2 0.00 0.05 0.14 -0.04 2.88 3.04 1a7bB1 ASN 60 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 1a7bB1 ASN 60 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 1a7bB1 ASN 60 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 1a7bB1 GLY 61 H 0.01 0.44 -0.44 -0.55 8.43 7.89 1a7bB1 GLY 61 HA2 0.02 0.10 0.27 -0.51 4.01 3.90 1a7bB1 GLY 61 HA3 0.02 0.12 0.50 -0.51 4.01 4.13 1a7bB1 ASP 62 H 0.01 -0.04 -0.51 -0.55 8.40 7.31 1a7bB1 ASP 62 HA 0.00 0.07 0.32 -0.75 4.63 4.27 1a7bB1 ASP 62 HB2 0.00 -0.12 -0.01 -0.04 2.71 2.54 1a7bB1 ASP 62 HB3 -0.00 0.12 -0.09 -0.04 2.70 2.69 1a7bB1 LEU 63 H -0.00 0.12 0.16 -0.55 8.37 8.10 1a7bB1 LEU 63 HA 0.03 0.16 0.83 -0.75 4.35 4.62 1a7bB1 LEU 63 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1a7bB1 LEU 63 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.59 1a7bB1 LEU 63 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 1a7bB1 LEU 63 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 1a7bB1 LEU 63 HD23 0.14 -0.03 -0.20 -0.04 0.89 0.76 1a7bB1 LYS 64 H 0.05 0.52 0.20 -0.55 8.42 8.64 1a7bB1 LYS 64 HA 0.01 0.14 0.92 -0.75 4.32 4.63 1a7bB1 LYS 64 HB2 0.01 -0.06 -0.09 -0.04 1.87 1.69 1a7bB1 LYS 64 HB3 0.02 0.17 0.19 -0.04 1.79 2.13 1a7bB1 LYS 64 HG2 -0.00 -0.01 -0.45 -0.04 1.46 0.95 1a7bB1 LYS 64 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.31 1a7bB1 LYS 64 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 1a7bB1 LYS 64 HD3 -0.00 0.00 -0.10 -0.04 1.68 1.53 1a7bB1 LYS 64 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1a7bB1 LYS 64 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.86 1a7bB1 ILE 65 H 0.00 0.21 0.02 -0.55 8.25 7.94 1a7bB1 ILE 65 HA -0.00 0.17 0.77 -0.75 4.18 4.36 1a7bB1 ILE 65 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1a7bB1 ILE 65 HG12 0.37 -0.02 -0.15 -0.04 1.49 1.65 1a7bB1 ILE 65 HG13 0.01 -0.02 -0.12 -0.04 1.21 1.04 1a7bB1 ILE 65 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1a7bB1 ILE 65 HD13 -0.07 0.01 -0.04 -0.04 0.88 0.73 1a7bB1 LYS 66 H -0.11 0.80 0.24 -0.55 8.42 8.80 1a7bB1 LYS 66 HA -0.04 0.02 0.37 -0.75 4.32 3.91 1a7bB1 LYS 66 HB2 -0.11 -0.02 0.20 -0.04 1.87 1.90 1a7bB1 LYS 66 HB3 -0.06 -0.05 -0.04 -0.04 1.79 1.60 1a7bB1 LYS 66 HG2 -0.03 -0.07 -0.04 -0.04 1.46 1.27 1a7bB1 LYS 66 HG3 -0.05 0.11 -0.10 -0.04 1.46 1.39 1a7bB1 LYS 66 HD2 -0.06 0.18 0.02 -0.04 1.69 1.79 1a7bB1 LYS 66 HD3 -0.04 -0.10 -0.03 -0.04 1.68 1.47 1a7bB1 LYS 66 HE2 -0.02 -0.09 -0.05 -0.04 2.99 2.79 1a7bB1 LYS 66 HE3 -0.02 0.08 -0.10 -0.04 2.99 2.91 1a7bB1 ASN 67 H -0.11 0.14 -0.03 -0.55 8.53 7.98 1a7bB1 ASN 67 HA -0.04 0.18 0.96 -0.75 4.76 5.11 1a7bB1 ASN 67 HB2 -0.07 -0.07 0.06 -0.04 2.88 2.76 1a7bB1 ASN 67 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.70 1a7bB1 ASN 67 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.95 1a7bB1 ASN 67 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 1a7bB1 LEU 68 H -0.03 0.17 0.03 -0.55 8.37 7.99 1a7bB1 LEU 68 HA -0.02 0.04 0.33 -0.75 4.35 3.95 1a7bB1 LEU 68 HB2 -0.02 0.05 0.09 -0.04 1.64 1.71 1a7bB1 LEU 68 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1a7bB1 LEU 68 HG 0.00 -0.02 -0.11 -0.04 1.64 1.48 1a7bB1 LEU 68 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.84 1a7bB1 LEU 68 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 1a7bB1 THR 69 H 0.01 0.27 0.19 -0.55 8.28 8.20 1a7bB1 THR 69 HA -0.00 0.17 0.67 -0.75 4.39 4.47 1a7bB1 THR 69 HB 0.00 -0.07 0.03 -0.04 4.32 4.25 1a7bB1 THR 69 HG23 0.00 -0.07 0.05 -0.04 1.22 1.17 1a7bB1 ARG 70 H 0.01 0.22 0.13 -0.55 8.46 8.27 1a7bB1 ARG 70 HA 0.02 0.08 0.36 -0.75 4.34 4.05 1a7bB1 ARG 70 HB2 0.01 -0.01 0.08 -0.04 1.90 1.95 1a7bB1 ARG 70 HB3 0.02 0.06 0.06 -0.04 1.80 1.89 1a7bB1 ARG 70 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1a7bB1 ARG 70 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1a7bB1 ARG 70 HD2 0.01 -0.13 0.17 -0.04 3.22 3.22 1a7bB1 ARG 70 HD3 0.01 0.02 0.08 -0.04 3.22 3.28 1a7bB1 ASP 71 H 0.02 0.03 -0.31 -0.55 8.40 7.60 1a7bB1 ASP 71 HA 0.04 0.11 0.40 -0.75 4.63 4.42 1a7bB1 ASP 71 HB2 0.04 -0.01 -0.03 -0.04 2.71 2.67 1a7bB1 ASP 71 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 1a7bB1 ASP 72 H 0.06 0.24 -0.30 -0.55 8.40 7.85 1a7bB1 ASP 72 HA 0.21 0.06 0.41 -0.75 4.63 4.55 1a7bB1 ASP 72 HB2 0.06 0.01 0.12 -0.04 2.71 2.87 1a7bB1 ASP 72 HB3 0.14 -0.00 0.11 -0.04 2.70 2.90 1a7bB1 SER 73 H 0.08 0.19 -0.72 -0.55 8.46 7.47 1a7bB1 SER 73 HA 0.13 0.13 0.47 -0.75 4.49 4.47 1a7bB1 SER 73 HB2 0.06 -0.08 0.26 -0.04 3.95 4.15 1a7bB1 SER 73 HB3 0.05 -0.08 0.13 -0.04 3.93 4.00 1a7bB1 GLY 74 H 0.08 0.09 0.19 -0.55 8.43 8.24 1a7bB1 GLY 74 HA2 0.04 -0.06 0.38 -0.51 4.01 3.86 1a7bB1 GLY 74 HA3 0.01 0.20 0.73 -0.51 4.01 4.45 1a7bB1 THR 75 H -0.01 0.10 0.18 -0.55 8.28 8.01 1a7bB1 THR 75 HA 0.15 0.21 1.02 -0.75 4.39 5.01 1a7bB1 THR 75 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 1a7bB1 THR 75 HG23 0.05 0.03 -0.11 -0.04 1.22 1.15 1a7bB1 TYR 76 H 0.27 0.68 0.46 -0.55 8.29 9.15 1a7bB1 TYR 76 HA -0.01 0.17 0.84 -0.75 4.56 4.81 1a7bB1 TYR 76 HB2 0.00 -0.05 0.10 -0.04 3.06 3.07 1a7bB1 TYR 76 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.93 1a7bB1 TYR 76 HD2 -0.01 -0.03 -0.07 -0.04 7.15 7.00 1a7bB1 TYR 76 HE2 0.03 0.11 -0.11 -0.04 6.85 6.83 1a7bB1 ASN 77 H 0.06 0.24 0.17 -0.55 8.53 8.45 1a7bB1 ASN 77 HA 0.04 0.23 1.10 -0.75 4.76 5.39 1a7bB1 ASN 77 HB2 0.00 -0.04 0.07 -0.04 2.88 2.88 1a7bB1 ASN 77 HB3 0.01 0.07 -0.03 -0.04 2.79 2.80 1a7bB1 ASN 77 HD21 -0.01 -0.00 -0.18 -0.04 7.03 6.79 1a7bB1 ASN 77 HD22 -0.03 -0.00 -0.13 -0.04 7.74 7.54 1a7bB1 VAL 78 H 0.02 0.56 0.22 -0.55 8.24 8.49 1a7bB1 VAL 78 HA 0.03 0.17 0.82 -0.75 4.13 4.39 1a7bB1 VAL 78 HB -0.01 -0.11 -0.07 -0.04 2.12 1.89 1a7bB1 VAL 78 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1a7bB1 VAL 78 HG23 0.02 0.02 -0.13 -0.04 0.95 0.81 1a7bB1 THR 79 H 0.02 0.28 0.08 -0.55 8.28 8.11 1a7bB1 THR 79 HA -0.13 0.28 0.95 -0.75 4.39 4.74 1a7bB1 THR 79 HB 0.09 -0.02 0.10 -0.04 4.32 4.46 1a7bB1 THR 79 HG23 -0.26 0.01 0.05 -0.04 1.22 0.98 1a7bB1 VAL 80 H -0.20 0.39 0.17 -0.55 8.24 8.05 1a7bB1 VAL 80 HA 0.00 0.23 1.01 -0.75 4.13 4.62 1a7bB1 VAL 80 HB -0.07 -0.12 0.06 -0.04 2.12 1.94 1a7bB1 VAL 80 HG13 0.01 0.03 -0.03 -0.04 0.97 0.93 1a7bB1 VAL 80 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1a7bB1 TYR 81 H 0.17 0.30 0.21 -0.55 8.29 8.41 1a7bB1 TYR 81 HA 0.00 0.14 1.02 -0.75 4.56 4.97 1a7bB1 TYR 81 HB2 0.00 0.00 -0.01 -0.04 3.06 3.02 1a7bB1 TYR 81 HB3 0.00 0.07 -0.16 -0.04 2.98 2.86 1a7bB1 TYR 81 HD2 0.00 0.06 -0.26 -0.04 7.15 6.91 1a7bB1 TYR 81 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.73 1a7bB1 SER 82 H 0.10 0.32 0.17 -0.55 8.46 8.50 1a7bB1 SER 82 HA 0.05 0.20 0.61 -0.75 4.49 4.60 1a7bB1 SER 82 HB2 0.03 -0.05 0.20 -0.04 3.95 4.09 1a7bB1 SER 82 HB3 0.03 0.08 0.11 -0.04 3.93 4.11 1a7bB1 THR 83 H 0.03 0.14 0.18 -0.55 8.28 8.08 1a7bB1 THR 83 HA 0.03 0.15 0.38 -0.75 4.39 4.20 1a7bB1 THR 83 HB 0.02 -0.08 0.14 -0.04 4.32 4.36 1a7bB1 THR 83 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1a7bB1 ASN 84 H 0.03 -0.02 -0.11 -0.55 8.53 7.89 1a7bB1 ASN 84 HA 0.02 0.11 0.39 -0.75 4.76 4.52 1a7bB1 ASN 84 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 1a7bB1 ASN 84 HB3 0.03 -0.14 0.07 -0.04 2.79 2.70 1a7bB1 ASN 84 HD21 0.01 0.02 -0.01 -0.04 7.03 7.02 1a7bB1 ASN 84 HD22 0.01 0.00 0.03 -0.04 7.74 7.75 1a7bB1 GLY 85 H 0.06 -0.02 -0.50 -0.55 8.43 7.42 1a7bB1 GLY 85 HA2 0.05 0.14 0.20 -0.51 4.01 3.89 1a7bB1 GLY 85 HA3 0.02 0.21 0.81 -0.51 4.01 4.55 1a7bB1 THR 86 H 0.06 -0.07 -0.06 -0.55 8.28 7.66 1a7bB1 THR 86 HA 0.09 0.15 0.44 -0.75 4.39 4.31 1a7bB1 THR 86 HB 0.03 0.10 -0.06 -0.04 4.32 4.35 1a7bB1 THR 86 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1a7bB1 ARG 87 H 0.07 0.15 0.11 -0.55 8.46 8.25 1a7bB1 ARG 87 HA -0.37 0.17 0.62 -0.75 4.34 4.01 1a7bB1 ARG 87 HB2 0.05 0.01 0.12 -0.04 1.90 2.05 1a7bB1 ARG 87 HB3 -0.04 -0.03 0.19 -0.04 1.80 1.88 1a7bB1 ARG 87 HG2 -0.25 0.05 -0.21 -0.04 1.67 1.22 1a7bB1 ARG 87 HG3 -0.55 0.02 -0.00 -0.04 1.67 1.09 1a7bB1 ARG 87 HD2 -0.08 0.00 -0.02 -0.04 3.22 3.07 1a7bB1 ARG 87 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1a7bB1 ILE 88 H -0.11 0.30 0.32 -0.55 8.25 8.21 1a7bB1 ILE 88 HA -0.04 0.01 0.39 -0.75 4.18 3.79 1a7bB1 ILE 88 HB -0.05 0.01 -0.07 -0.04 1.89 1.73 1a7bB1 ILE 88 HG12 0.01 -0.01 0.04 -0.04 1.49 1.48 1a7bB1 ILE 88 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.10 1a7bB1 ILE 88 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.68 1a7bB1 ILE 88 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.79 1a7bB1 LEU 89 H -0.17 0.40 0.13 -0.55 8.37 8.18 1a7bB1 LEU 89 HA -0.07 0.20 0.84 -0.75 4.35 4.56 1a7bB1 LEU 89 HB2 -0.05 0.05 -0.19 -0.04 1.64 1.41 1a7bB1 LEU 89 HB3 -0.07 -0.10 0.03 -0.04 1.64 1.45 1a7bB1 LEU 89 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 1a7bB1 LEU 89 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.80 1a7bB1 LEU 89 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.56 1a7bB1 ASP 90 H -0.05 0.18 0.00 -0.55 8.40 7.98 1a7bB1 ASP 90 HA -0.07 0.28 0.81 -0.75 4.63 4.90 1a7bB1 ASP 90 HB2 -0.09 0.07 -0.08 -0.04 2.71 2.56 1a7bB1 ASP 90 HB3 -0.05 -0.03 0.10 -0.04 2.70 2.68 1a7bB1 LYS 91 H -0.02 0.46 0.24 -0.55 8.42 8.54 1a7bB1 LYS 91 HA -0.01 0.23 1.06 -0.75 4.32 4.85 1a7bB1 LYS 91 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1a7bB1 LYS 91 HB3 -0.00 0.06 0.10 -0.04 1.79 1.91 1a7bB1 LYS 91 HG2 -0.02 -0.15 -0.19 -0.04 1.46 1.06 1a7bB1 LYS 91 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.39 1a7bB1 LYS 91 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 1a7bB1 LYS 91 HD3 -0.01 0.15 -0.01 -0.04 1.68 1.77 1a7bB1 LYS 91 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1a7bB1 LYS 91 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a7bB1 ALA 92 H 0.01 0.21 0.24 -0.55 8.40 8.32 1a7bB1 ALA 92 HA 0.03 0.29 1.09 -0.75 4.34 5.00 1a7bB1 ALA 92 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1a7bB1 LEU 93 H 0.08 0.78 0.35 -0.55 8.37 9.03 1a7bB1 LEU 93 HA 0.03 0.15 0.91 -0.75 4.35 4.68 1a7bB1 LEU 93 HB2 0.06 -0.03 0.03 -0.04 1.64 1.67 1a7bB1 LEU 93 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 1a7bB1 LEU 93 HG 0.02 -0.05 -0.36 -0.04 1.64 1.20 1a7bB1 LEU 93 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.80 1a7bB1 LEU 93 HD23 0.00 0.06 0.04 -0.04 0.89 0.96 1a7bB1 ASP 94 H 0.03 0.19 0.09 -0.55 8.40 8.16 1a7bB1 ASP 94 HA 0.09 0.20 0.93 -0.75 4.63 5.09 1a7bB1 ASP 94 HB2 0.03 -0.02 0.13 -0.04 2.71 2.80 1a7bB1 ASP 94 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1a7bB1 LEU 95 H 0.15 0.44 0.13 -0.55 8.37 8.55 1a7bB1 LEU 95 HA -0.00 0.00 0.53 -0.75 4.35 4.12 1a7bB1 LEU 95 HB2 -0.15 -0.07 0.05 -0.04 1.64 1.43 1a7bB1 LEU 95 HB3 0.15 0.20 0.16 -0.04 1.64 2.12 1a7bB1 LEU 95 HG 0.01 -0.06 -0.35 -0.04 1.64 1.20 1a7bB1 LEU 95 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1a7bB1 LEU 95 HD23 -0.11 0.13 -0.03 -0.04 0.89 0.83 1a7bB1 ARG 96 H 0.01 0.21 0.25 -0.55 8.46 8.38 1a7bB1 ARG 96 HA 0.03 0.12 0.89 -0.75 4.34 4.62 1a7bB1 ARG 96 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.84 1a7bB1 ARG 96 HB3 0.02 0.01 0.02 -0.04 1.80 1.80 1a7bB1 ARG 96 HG2 0.03 -0.01 -0.30 -0.04 1.67 1.34 1a7bB1 ARG 96 HG3 0.02 0.25 -0.10 -0.04 1.67 1.80 1a7bB1 ARG 96 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1a7bB1 ARG 96 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1a7bB1 ILE 97 H 0.02 0.15 0.11 -0.55 8.25 7.98 1a7bB1 ILE 97 HA 0.01 0.12 0.83 -0.75 4.18 4.39 1a7bB1 ILE 97 HB 0.01 -0.03 0.08 -0.04 1.89 1.92 1a7bB1 ILE 97 HG12 0.01 -0.06 -0.23 -0.04 1.49 1.17 1a7bB1 ILE 97 HG13 0.01 0.02 -0.12 -0.04 1.21 1.08 1a7bB1 ILE 97 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.68 1a7bB1 ILE 97 HD13 0.03 -0.01 -0.32 -0.04 0.88 0.54 1a7bB1 LEU 98 H 0.00 0.12 0.15 -0.55 8.37 8.09 1a7bB1 LEU 98 HA 0.00 0.06 0.49 -0.75 4.35 4.16 1a7bB1 LEU 98 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 1a7bB1 LEU 98 HB3 -0.00 0.05 0.00 -0.04 1.64 1.65 1a7bB1 LEU 98 HG -0.00 0.03 0.00 -0.04 1.64 1.63 1a7bB1 LEU 98 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1a7bB1 LEU 98 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1a7bB1 GLU 99 H 0.00 0.21 0.07 -0.55 8.60 8.34 1a7bB1 GLU 99 HA 0.00 0.08 0.14 -0.75 4.29 3.76 1a7bB1 GLU 99 HB2 0.00 0.07 -0.42 -0.04 2.09 1.70 1a7bB1 GLU 99 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1a7bB1 GLU 99 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1a7bB1 GLU 99 HG3 -0.00 0.08 0.19 -0.04 2.34 2.57