============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 5 0.840 1.855 -16.601 11.136 -99.200 -91.000 PHE 8 1.000 -1.717 -13.387 19.799 -99.200 -91.000 TRP 11 1.040 -2.003 -3.901 16.623 -99.200 -91.000 TRP6 11 1.020 0.279 -4.477 16.383 -99.200 -91.000 HIS 34 0.900 -2.427 -11.909 9.607 -99.200 -91.000 PHE 37 1.000 -9.524 -11.982 2.776 -99.200 -91.000 TYR 38 0.840 -11.466 -16.945 9.675 -99.200 -91.000 TRP 39 1.040 -13.590 -22.616 3.367 -99.200 -91.000 TRP6 39 1.020 -15.849 -22.368 2.711 -99.200 -91.000 TRP 40 1.040 -16.073 -20.225 12.743 -99.200 -91.000 TRP6 40 1.020 -14.344 -21.497 13.747 -99.200 -91.000 TRP 61 1.040 6.182 -27.894 19.334 -99.200 -91.000 TRP6 61 1.020 4.908 -26.043 18.597 -99.200 -91.000 HIS 72 0.900 -4.752 -16.912 20.284 -99.200 -91.000 TYR 74 0.840 -8.427 -15.683 16.958 -99.200 -91.000 TYR 91 0.840 18.824 -14.553 16.621 -99.200 -91.000 TRP 94 1.040 19.692 -12.398 22.583 -99.200 -91.000 TRP6 94 1.020 17.709 -12.659 21.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v9bB1 MET 1 HA 0.04 -0.16 0.29 -0.75 4.52 3.93 1v9bB1 MET 1 HB2 0.08 0.13 0.06 -0.04 2.15 2.38 1v9bB1 MET 1 HB3 0.07 -0.06 0.01 -0.04 2.03 2.01 1v9bB1 MET 1 HG2 0.08 -0.04 -0.08 -0.04 2.63 2.55 1v9bB1 MET 1 HG3 0.07 -0.02 -0.29 -0.04 2.56 2.28 1v9bB1 MET 1 HE3 0.17 0.01 -0.13 -0.04 2.10 2.11 1v9bB1 ILE 2 H 0.05 0.66 0.27 -0.55 8.25 8.68 1v9bB1 ILE 2 HA -0.02 0.13 1.01 -0.75 4.18 4.54 1v9bB1 ILE 2 HB -0.13 0.03 -0.07 -0.04 1.89 1.68 1v9bB1 ILE 2 HG12 0.05 0.04 -0.40 -0.04 1.49 1.13 1v9bB1 ILE 2 HG13 0.05 -0.03 -0.43 -0.04 1.21 0.76 1v9bB1 ILE 2 HG23 -0.08 -0.04 -0.25 -0.04 0.93 0.52 1v9bB1 ILE 2 HD13 0.07 -0.00 -0.20 -0.04 0.88 0.71 1v9bB1 ILE 3 H -0.03 0.65 0.34 -0.55 8.25 8.65 1v9bB1 ILE 3 HA 0.07 0.33 1.02 -0.75 4.18 4.84 1v9bB1 ILE 3 HB -0.00 -0.00 0.16 -0.04 1.89 2.01 1v9bB1 ILE 3 HG12 0.03 -0.05 -0.21 -0.04 1.49 1.22 1v9bB1 ILE 3 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.09 1v9bB1 ILE 3 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.80 1v9bB1 ILE 3 HD13 0.07 0.01 -0.07 -0.04 0.88 0.86 1v9bB1 VAL 4 H 0.11 0.69 0.35 -0.55 8.24 8.83 1v9bB1 VAL 4 HA 0.08 0.37 1.06 -0.75 4.13 4.89 1v9bB1 VAL 4 HB 0.18 -0.07 0.02 -0.04 2.12 2.22 1v9bB1 VAL 4 HG13 0.30 -0.00 -0.30 -0.04 0.97 0.93 1v9bB1 VAL 4 HG23 0.23 -0.01 -0.31 -0.04 0.95 0.82 1v9bB1 TYR 5 H 0.19 0.72 0.33 -0.55 8.29 8.98 1v9bB1 TYR 5 HA 0.06 0.40 1.20 -0.75 4.56 5.48 1v9bB1 TYR 5 HB2 0.03 -0.03 -0.00 -0.04 3.06 3.01 1v9bB1 TYR 5 HB3 0.02 -0.07 0.14 -0.04 2.98 3.03 1v9bB1 TYR 5 HD2 0.03 0.04 -0.09 -0.04 7.15 7.09 1v9bB1 TYR 5 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.69 1v9bB1 THR 6 H -0.22 0.60 0.43 -0.55 8.28 8.54 1v9bB1 THR 6 HA -0.29 0.32 0.82 -0.75 4.39 4.48 1v9bB1 THR 6 HB -0.06 -0.04 -0.07 -0.04 4.32 4.11 1v9bB1 THR 6 HG23 -0.09 -0.01 -0.14 -0.04 1.22 0.94 1v9bB1 THR 7 H -0.33 0.22 0.29 -0.55 8.28 7.90 1v9bB1 THR 7 HA -0.19 0.25 1.12 -0.75 4.39 4.81 1v9bB1 THR 7 HB 0.01 0.00 -0.04 -0.04 4.32 4.25 1v9bB1 THR 7 HG23 -0.19 0.00 -0.21 -0.04 1.22 0.78 1v9bB1 PHE 8 H -0.07 0.50 0.30 -0.55 8.34 8.52 1v9bB1 PHE 8 HA -0.47 0.22 0.94 -0.75 4.62 4.55 1v9bB1 PHE 8 HB2 -0.33 0.01 0.10 -0.04 3.15 2.89 1v9bB1 PHE 8 HB3 -0.36 -0.11 0.11 -0.04 3.06 2.66 1v9bB1 PHE 8 HD2 -0.45 0.06 -0.10 -0.04 7.28 6.74 1v9bB1 PHE 8 HE2 -0.31 0.03 -0.12 -0.04 7.38 6.94 1v9bB1 PHE 8 HZ -0.11 0.02 -0.11 -0.04 7.32 7.08 1v9bB1 PRO 9 HA 0.01 0.21 0.56 -0.51 4.44 4.72 1v9bB1 PRO 9 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1v9bB1 PRO 9 HB3 0.19 0.05 0.09 -0.04 2.02 2.31 1v9bB1 PRO 9 HG2 -0.10 -0.07 0.09 -0.04 2.03 1.91 1v9bB1 PRO 9 HG3 -0.12 0.10 0.05 -0.04 2.03 2.02 1v9bB1 PRO 9 HD2 -0.24 0.09 0.27 -0.04 3.68 3.76 1v9bB1 PRO 9 HD3 -1.10 0.17 0.17 -0.04 3.65 2.85 1v9bB1 ASP 10 H -0.11 0.16 -0.07 -0.55 8.40 7.83 1v9bB1 ASP 10 HA -0.10 0.23 0.52 -0.75 4.63 4.51 1v9bB1 ASP 10 HB2 0.04 -0.13 0.15 -0.04 2.71 2.73 1v9bB1 ASP 10 HB3 -0.00 0.24 -0.06 -0.04 2.70 2.83 1v9bB1 TRP 11 H 0.19 0.23 0.13 -0.55 7.97 7.97 1v9bB1 TRP 11 HA -0.11 0.13 0.47 -0.75 4.62 4.36 1v9bB1 TRP 11 HB2 -0.05 -0.00 0.12 -0.04 3.23 3.25 1v9bB1 TRP 11 HB3 -0.06 0.07 -0.03 -0.04 3.23 3.16 1v9bB1 TRP 11 HD1 -0.03 0.00 0.02 -0.04 7.22 7.17 1v9bB1 TRP 11 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1v9bB1 TRP 11 HE3 -0.07 -0.04 -0.00 -0.04 7.59 7.44 1v9bB1 TRP 11 HZ2 -0.00 -0.05 -0.02 -0.04 7.44 7.32 1v9bB1 TRP 11 HZ3 -0.02 0.05 -0.07 -0.04 7.13 7.05 1v9bB1 TRP 11 HH2 0.00 0.17 -0.18 -0.04 7.19 7.14 1v9bB1 GLU 12 H 0.10 0.09 -0.07 -0.55 8.60 8.17 1v9bB1 GLU 12 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1v9bB1 GLU 12 HB2 0.03 0.03 0.09 -0.04 2.09 2.19 1v9bB1 GLU 12 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.96 1v9bB1 GLU 12 HG2 -0.03 0.04 -0.24 -0.04 2.34 2.06 1v9bB1 GLU 12 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1v9bB1 SER 13 H -0.09 0.04 -0.24 -0.55 8.46 7.62 1v9bB1 SER 13 HA -0.14 0.15 0.45 -0.75 4.49 4.19 1v9bB1 SER 13 HB2 -0.14 0.12 0.06 -0.04 3.95 3.94 1v9bB1 SER 13 HB3 -0.10 0.03 0.08 -0.04 3.93 3.90 1v9bB1 ALA 14 H -0.38 0.29 -0.19 -0.55 8.40 7.57 1v9bB1 ALA 14 HA -2.26 0.06 0.33 -0.75 4.34 1.71 1v9bB1 ALA 14 HB3 -0.52 0.02 0.05 -0.04 1.41 0.91 1v9bB1 GLU 15 H -0.14 0.59 -0.12 -0.55 8.60 8.37 1v9bB1 GLU 15 HA -0.07 0.04 0.38 -0.75 4.29 3.89 1v9bB1 GLU 15 HB2 0.01 0.10 0.13 -0.04 2.09 2.29 1v9bB1 GLU 15 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.90 1v9bB1 GLU 15 HG2 0.11 0.00 0.01 -0.04 2.34 2.42 1v9bB1 GLU 15 HG3 0.26 -0.01 0.04 -0.04 2.34 2.59 1v9bB1 LYS 16 H -0.14 0.40 -0.24 -0.55 8.42 7.88 1v9bB1 LYS 16 HA -0.06 0.02 0.40 -0.75 4.32 3.92 1v9bB1 LYS 16 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 1v9bB1 LYS 16 HB3 -0.11 0.05 0.19 -0.04 1.79 1.87 1v9bB1 LYS 16 HG2 -0.05 0.02 -0.19 -0.04 1.46 1.20 1v9bB1 LYS 16 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1v9bB1 LYS 16 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 1v9bB1 LYS 16 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1v9bB1 LYS 16 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1v9bB1 LYS 16 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 1v9bB1 VAL 17 H -0.24 0.64 -0.06 -0.55 8.24 8.03 1v9bB1 VAL 17 HA -0.05 0.04 0.36 -0.75 4.13 3.73 1v9bB1 VAL 17 HB -0.33 0.06 0.10 -0.04 2.12 1.90 1v9bB1 VAL 17 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.87 1v9bB1 VAL 17 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1v9bB1 VAL 18 H -0.20 0.60 -0.13 -0.55 8.24 7.95 1v9bB1 VAL 18 HA 0.01 -0.01 0.34 -0.75 4.13 3.71 1v9bB1 VAL 18 HB -0.08 0.09 0.09 -0.04 2.12 2.18 1v9bB1 VAL 18 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.76 1v9bB1 VAL 18 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 1v9bB1 LYS 19 H -0.05 0.58 -0.23 -0.55 8.42 8.16 1v9bB1 LYS 19 HA 0.00 0.03 0.44 -0.75 4.32 4.05 1v9bB1 LYS 19 HB2 -0.03 0.12 0.16 -0.04 1.87 2.08 1v9bB1 LYS 19 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1v9bB1 LYS 19 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1v9bB1 LYS 19 HG3 -0.02 0.18 0.10 -0.04 1.46 1.69 1v9bB1 LYS 19 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1v9bB1 LYS 19 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1v9bB1 LYS 19 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1v9bB1 LYS 19 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1v9bB1 THR 20 H -0.02 0.49 -0.18 -0.55 8.28 8.01 1v9bB1 THR 20 HA -0.01 0.02 0.49 -0.75 4.39 4.14 1v9bB1 THR 20 HB -0.01 0.15 0.16 -0.04 4.32 4.58 1v9bB1 THR 20 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.02 1v9bB1 LEU 21 H 0.00 0.60 -0.08 -0.55 8.37 8.35 1v9bB1 LEU 21 HA 0.01 0.01 0.37 -0.75 4.35 3.98 1v9bB1 LEU 21 HB2 0.03 0.14 0.07 -0.04 1.64 1.84 1v9bB1 LEU 21 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.49 1v9bB1 LEU 21 HG 0.03 0.27 -0.02 -0.04 1.64 1.89 1v9bB1 LEU 21 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.80 1v9bB1 LEU 21 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1v9bB1 LEU 22 H 0.01 0.45 -0.35 -0.55 8.37 7.93 1v9bB1 LEU 22 HA 0.00 0.12 0.54 -0.75 4.35 4.26 1v9bB1 LEU 22 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 1v9bB1 LEU 22 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1v9bB1 LEU 22 HG 0.04 -0.03 -0.09 -0.04 1.64 1.52 1v9bB1 LEU 22 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1v9bB1 LEU 22 HD23 0.04 0.05 -0.19 -0.04 0.89 0.75 1v9bB1 LYS 23 H -0.00 0.49 -0.06 -0.55 8.42 8.29 1v9bB1 LYS 23 HA -0.00 0.06 0.55 -0.75 4.32 4.17 1v9bB1 LYS 23 HB2 -0.01 0.04 0.18 -0.04 1.87 2.04 1v9bB1 LYS 23 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.77 1v9bB1 LYS 23 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.42 1v9bB1 LYS 23 HG3 -0.00 0.32 0.15 -0.04 1.46 1.89 1v9bB1 LYS 23 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1v9bB1 LYS 23 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1v9bB1 LYS 23 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1v9bB1 LYS 23 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1v9bB1 GLU 24 H -0.01 0.42 -0.31 -0.55 8.60 8.17 1v9bB1 GLU 24 HA -0.01 0.08 0.62 -0.75 4.29 4.23 1v9bB1 GLU 24 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1v9bB1 GLU 24 HB3 -0.01 -0.07 0.10 -0.04 1.99 1.98 1v9bB1 GLU 24 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 1v9bB1 GLU 24 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.35 1v9bB1 ARG 25 H -0.02 0.23 -0.75 -0.55 8.46 7.37 1v9bB1 ARG 25 HA -0.04 0.23 0.45 -0.75 4.34 4.23 1v9bB1 ARG 25 HB2 -0.03 0.03 -0.17 -0.04 1.90 1.69 1v9bB1 ARG 25 HB3 -0.06 -0.13 0.33 -0.04 1.80 1.90 1v9bB1 ARG 25 HG2 -0.05 0.15 0.17 -0.04 1.67 1.90 1v9bB1 ARG 25 HG3 -0.03 0.02 -0.11 -0.04 1.67 1.51 1v9bB1 ARG 25 HD2 -0.04 -0.12 -0.07 -0.04 3.22 2.95 1v9bB1 ARG 25 HD3 -0.06 0.11 -0.12 -0.04 3.22 3.11 1v9bB1 LEU 26 H -0.01 0.51 -0.07 -0.55 8.37 8.26 1v9bB1 LEU 26 HA -0.01 0.07 0.60 -0.75 4.35 4.26 1v9bB1 LEU 26 HB2 0.01 0.05 0.06 -0.04 1.64 1.71 1v9bB1 LEU 26 HB3 0.02 -0.10 0.03 -0.04 1.64 1.54 1v9bB1 LEU 26 HG -0.01 0.11 -0.11 -0.04 1.64 1.59 1v9bB1 LEU 26 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1v9bB1 LEU 26 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1v9bB1 ILE 27 H -0.01 0.31 -0.10 -0.55 8.25 7.91 1v9bB1 ILE 27 HA 0.01 0.09 0.68 -0.75 4.18 4.20 1v9bB1 ILE 27 HB 0.06 -0.02 0.04 -0.04 1.89 1.94 1v9bB1 ILE 27 HG12 0.03 -0.05 -0.36 -0.04 1.49 1.07 1v9bB1 ILE 27 HG13 0.03 0.07 -0.35 -0.04 1.21 0.92 1v9bB1 ILE 27 HG23 0.07 -0.03 -0.32 -0.04 0.93 0.61 1v9bB1 ILE 27 HD13 0.07 0.02 -0.10 -0.04 0.88 0.82 1v9bB1 ALA 28 H -0.04 0.55 0.25 -0.55 8.40 8.61 1v9bB1 ALA 28 HA -0.22 0.26 0.55 -0.75 4.34 4.18 1v9bB1 ALA 28 HB3 -0.63 0.02 0.06 -0.04 1.41 0.83 1v9bB1 ALA 30 HA 0.13 0.14 0.42 -0.75 4.34 4.27 1v9bB1 ALA 30 HB3 0.09 -0.04 -0.06 -0.04 1.41 1.37 1v9bB1 ASN 31 H 0.12 0.48 0.26 -0.55 8.53 8.85 1v9bB1 ASN 31 HA 0.11 0.15 0.90 -0.75 4.76 5.17 1v9bB1 ASN 31 HB2 0.11 -0.07 0.19 -0.04 2.88 3.07 1v9bB1 ASN 31 HB3 0.10 -0.00 0.02 -0.04 2.79 2.86 1v9bB1 ASN 31 HD21 0.07 -0.01 -0.06 -0.04 7.03 6.99 1v9bB1 ASN 31 HD22 0.07 -0.05 -0.03 -0.04 7.74 7.69 1v9bB1 LEU 32 H 0.15 0.20 0.13 -0.55 8.37 8.30 1v9bB1 LEU 32 HA 0.06 0.39 1.12 -0.75 4.35 5.16 1v9bB1 LEU 32 HB2 0.27 -0.02 0.07 -0.04 1.64 1.92 1v9bB1 LEU 32 HB3 -0.14 -0.05 -0.07 -0.04 1.64 1.34 1v9bB1 LEU 32 HG -0.07 0.05 -0.16 -0.04 1.64 1.42 1v9bB1 LEU 32 HD13 0.07 0.01 -0.42 -0.04 0.93 0.55 1v9bB1 LEU 32 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.64 1v9bB1 ARG 33 H -0.00 0.65 0.31 -0.55 8.46 8.87 1v9bB1 ARG 33 HA 0.25 0.04 0.62 -0.75 4.34 4.50 1v9bB1 ARG 33 HB2 0.14 -0.00 0.10 -0.04 1.90 2.10 1v9bB1 ARG 33 HB3 0.14 0.08 -0.14 -0.04 1.80 1.83 1v9bB1 ARG 33 HG2 0.11 -0.01 -0.13 -0.04 1.67 1.61 1v9bB1 ARG 33 HG3 0.14 -0.00 0.01 -0.04 1.67 1.77 1v9bB1 ARG 33 HD2 0.15 0.24 -0.34 -0.04 3.22 3.22 1v9bB1 ARG 33 HD3 0.11 -0.03 -0.05 -0.04 3.22 3.21 1v9bB1 GLU 34 H 0.19 0.10 0.18 -0.55 8.60 8.52 1v9bB1 GLU 34 HA -0.20 0.17 0.80 -0.75 4.29 4.31 1v9bB1 GLU 34 HB2 0.15 -0.03 0.13 -0.04 2.09 2.30 1v9bB1 GLU 34 HB3 0.05 0.04 0.14 -0.04 1.99 2.17 1v9bB1 GLU 34 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1v9bB1 GLU 34 HG3 0.51 -0.06 0.07 -0.04 2.34 2.82 1v9bB1 HIS 35 H -0.21 0.58 0.43 -0.55 8.41 8.66 1v9bB1 HIS 35 HA 0.06 0.07 0.43 -0.75 4.63 4.45 1v9bB1 HIS 35 HB2 0.08 -0.01 0.11 -0.04 3.26 3.41 1v9bB1 HIS 35 HB3 0.08 0.17 -0.04 -0.04 3.20 3.36 1v9bB1 HIS 35 HD2 0.04 -0.01 -0.86 -0.04 6.97 6.09 1v9bB1 HIS 35 HE1 -0.01 -0.01 -0.16 -0.04 7.75 7.53 1v9bB1 ARG 36 H 0.23 0.22 0.16 -0.55 8.46 8.52 1v9bB1 ARG 36 HA 0.05 0.14 0.96 -0.75 4.34 4.73 1v9bB1 ARG 36 HB2 0.13 -0.04 0.04 -0.04 1.90 1.99 1v9bB1 ARG 36 HB3 0.26 0.02 0.06 -0.04 1.80 2.10 1v9bB1 ARG 36 HG2 -0.29 0.06 -0.13 -0.04 1.67 1.27 1v9bB1 ARG 36 HG3 -0.05 -0.02 -0.05 -0.04 1.67 1.51 1v9bB1 ARG 36 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.22 1v9bB1 ARG 36 HD3 0.20 0.01 -0.05 -0.04 3.22 3.33 1v9bB1 ALA 37 H -0.01 0.84 0.32 -0.55 8.40 9.00 1v9bB1 ALA 37 HA 0.15 0.15 0.90 -0.75 4.34 4.78 1v9bB1 ALA 37 HB3 0.14 0.01 -0.05 -0.04 1.41 1.47 1v9bB1 PHE 38 H 0.30 0.26 0.16 -0.55 8.34 8.50 1v9bB1 PHE 38 HA -0.02 0.41 0.94 -0.75 4.62 5.20 1v9bB1 PHE 38 HB2 0.00 -0.04 0.13 -0.04 3.15 3.20 1v9bB1 PHE 38 HB3 -0.08 0.02 0.02 -0.04 3.06 2.97 1v9bB1 PHE 38 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.15 1v9bB1 PHE 38 HE2 0.00 -0.00 -0.10 -0.04 7.38 7.24 1v9bB1 PHE 38 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 1v9bB1 TYR 39 H -0.31 0.56 0.22 -0.55 8.29 8.21 1v9bB1 TYR 39 HA 0.05 0.12 0.71 -0.75 4.56 4.68 1v9bB1 TYR 39 HB2 0.14 0.04 0.05 -0.04 3.06 3.24 1v9bB1 TYR 39 HB3 0.06 0.05 -0.22 -0.04 2.98 2.83 1v9bB1 TYR 39 HD2 0.07 0.05 -0.43 -0.04 7.15 6.80 1v9bB1 TYR 39 HE2 -0.28 0.00 -0.23 -0.04 6.85 6.31 1v9bB1 TRP 40 H 0.43 0.15 0.16 -0.55 7.97 8.17 1v9bB1 TRP 40 HA 0.06 0.19 0.63 -0.75 4.62 4.75 1v9bB1 TRP 40 HB2 0.12 0.01 0.14 -0.04 3.23 3.46 1v9bB1 TRP 40 HB3 0.07 -0.05 -0.07 -0.04 3.23 3.13 1v9bB1 TRP 40 HD1 0.07 0.02 -0.00 -0.04 7.22 7.26 1v9bB1 TRP 40 HE1 0.03 0.02 -0.05 -0.04 10.20 10.16 1v9bB1 TRP 40 HE3 0.02 -0.09 -0.25 -0.04 7.59 7.23 1v9bB1 TRP 40 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.36 1v9bB1 TRP 40 HZ3 0.00 0.13 -0.62 -0.04 7.13 6.60 1v9bB1 TRP 40 HH2 0.00 0.04 -0.09 -0.04 7.19 7.10 1v9bB1 TRP 41 H 0.40 0.59 0.17 -0.55 7.97 8.58 1v9bB1 TRP 41 HA 0.17 0.09 0.68 -0.75 4.62 4.81 1v9bB1 TRP 41 HB2 0.14 0.03 -0.23 -0.04 3.23 3.13 1v9bB1 TRP 41 HB3 0.01 0.02 0.12 -0.04 3.23 3.34 1v9bB1 TRP 41 HD1 0.04 0.01 -0.07 -0.04 7.22 7.16 1v9bB1 TRP 41 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 1v9bB1 TRP 41 HE3 0.18 0.17 0.12 -0.04 7.59 8.02 1v9bB1 TRP 41 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 1v9bB1 TRP 41 HZ3 0.00 0.04 0.02 -0.04 7.13 7.15 1v9bB1 TRP 41 HH2 -0.02 0.00 -0.00 -0.04 7.19 7.13 1v9bB1 GLU 42 H -0.30 0.16 0.05 -0.55 8.60 7.96 1v9bB1 GLU 42 HA -0.18 0.01 0.38 -0.75 4.29 3.74 1v9bB1 GLU 42 HB2 -0.17 0.14 -0.02 -0.04 2.09 1.99 1v9bB1 GLU 42 HB3 -0.15 0.03 0.13 -0.04 1.99 1.95 1v9bB1 GLU 42 HG2 -0.54 0.00 0.05 -0.04 2.34 1.81 1v9bB1 GLU 42 HG3 -1.25 -0.04 -0.12 -0.04 2.34 0.90 1v9bB1 GLY 43 H 0.06 0.05 -0.03 -0.55 8.43 7.96 1v9bB1 GLY 43 HA2 0.11 -0.01 0.29 -0.51 4.01 3.89 1v9bB1 GLY 43 HA3 0.08 0.12 0.42 -0.51 4.01 4.12 1v9bB1 LYS 44 H 0.33 0.17 -0.52 -0.55 8.42 7.84 1v9bB1 LYS 44 HA 0.12 0.13 0.80 -0.75 4.32 4.61 1v9bB1 LYS 44 HB2 0.00 0.00 -0.08 -0.04 1.87 1.76 1v9bB1 LYS 44 HB3 0.08 0.06 -0.12 -0.04 1.79 1.77 1v9bB1 LYS 44 HG2 0.14 0.24 -0.04 -0.04 1.46 1.76 1v9bB1 LYS 44 HG3 0.12 -0.09 -0.03 -0.04 1.46 1.43 1v9bB1 LYS 44 HD2 0.06 -0.06 -0.06 -0.04 1.69 1.60 1v9bB1 LYS 44 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.66 1v9bB1 LYS 44 HE2 0.13 -0.07 -0.01 -0.04 2.99 3.00 1v9bB1 LYS 44 HE3 0.13 0.08 0.04 -0.04 2.99 3.20 1v9bB1 ILE 45 H -0.31 0.18 0.09 -0.55 8.25 7.66 1v9bB1 ILE 45 HA -0.64 0.17 0.68 -0.75 4.18 3.65 1v9bB1 ILE 45 HB -0.35 -0.01 0.17 -0.04 1.89 1.65 1v9bB1 ILE 45 HG12 -1.82 -0.01 -0.13 -0.04 1.49 -0.51 1v9bB1 ILE 45 HG13 -1.45 -0.07 -0.07 -0.04 1.21 -0.42 1v9bB1 ILE 45 HG23 -0.28 0.01 -0.16 -0.04 0.93 0.45 1v9bB1 ILE 45 HD13 -0.40 0.01 -0.04 -0.04 0.88 0.41 1v9bB1 GLU 46 H -0.49 0.64 0.35 -0.55 8.60 8.56 1v9bB1 GLU 46 HA -0.24 0.11 0.64 -0.75 4.29 4.04 1v9bB1 GLU 46 HB2 -1.49 -0.02 -0.01 -0.04 2.09 0.54 1v9bB1 GLU 46 HB3 -0.43 -0.01 -0.02 -0.04 1.99 1.50 1v9bB1 GLU 46 HG2 -0.12 0.08 -0.06 -0.04 2.34 2.20 1v9bB1 GLU 46 HG3 -0.14 -0.02 -0.05 -0.04 2.34 2.09 1v9bB1 GLU 47 H -0.20 0.22 0.19 -0.55 8.60 8.26 1v9bB1 GLU 47 HA -0.45 0.40 1.03 -0.75 4.29 4.52 1v9bB1 GLU 47 HB2 -0.17 0.02 -0.07 -0.04 2.09 1.83 1v9bB1 GLU 47 HB3 -0.15 -0.04 0.13 -0.04 1.99 1.89 1v9bB1 GLU 47 HG2 -0.38 -0.03 -0.17 -0.04 2.34 1.72 1v9bB1 GLU 47 HG3 -1.22 0.05 -0.01 -0.04 2.34 1.12 1v9bB1 ASP 48 H -0.19 0.65 0.29 -0.55 8.40 8.59 1v9bB1 ASP 48 HA -0.06 0.10 0.80 -0.75 4.63 4.71 1v9bB1 ASP 48 HB2 0.13 -0.06 -0.11 -0.04 2.71 2.63 1v9bB1 ASP 48 HB3 0.02 0.16 -0.04 -0.04 2.70 2.80 1v9bB1 LYS 49 H -0.03 0.13 0.23 -0.55 8.42 8.19 1v9bB1 LYS 49 HA -0.04 0.11 0.79 -0.75 4.32 4.42 1v9bB1 LYS 49 HB2 -0.02 0.00 0.18 -0.04 1.87 1.99 1v9bB1 LYS 49 HB3 -0.02 0.03 0.11 -0.04 1.79 1.86 1v9bB1 LYS 49 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 1v9bB1 LYS 49 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1v9bB1 LYS 49 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1v9bB1 LYS 49 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1v9bB1 LYS 49 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 1v9bB1 LYS 49 HE3 0.04 -0.01 0.03 -0.04 2.99 3.00 1v9bB1 GLU 50 H -0.19 0.59 0.45 -0.55 8.60 8.90 1v9bB1 GLU 50 HA -0.17 0.24 0.75 -0.75 4.29 4.36 1v9bB1 GLU 50 HB2 -0.54 -0.06 -0.14 -0.04 2.09 1.31 1v9bB1 GLU 50 HB3 -0.21 -0.02 0.00 -0.04 1.99 1.71 1v9bB1 GLU 50 HG2 0.03 0.10 -0.22 -0.04 2.34 2.21 1v9bB1 GLU 50 HG3 0.01 0.02 -0.57 -0.04 2.34 1.76 1v9bB1 VAL 51 H -0.28 0.65 0.21 -0.55 8.24 8.27 1v9bB1 VAL 51 HA -0.53 0.12 0.76 -0.75 4.13 3.74 1v9bB1 VAL 51 HB -0.46 -0.04 0.03 -0.04 2.12 1.61 1v9bB1 VAL 51 HG13 -1.05 0.02 -0.21 -0.04 0.97 -0.31 1v9bB1 VAL 51 HG23 -1.22 -0.02 -0.36 -0.04 0.95 -0.69 1v9bB1 GLY 52 H -0.16 0.61 0.25 -0.55 8.43 8.58 1v9bB1 GLY 52 HA2 -0.00 0.10 0.86 -0.51 4.01 4.45 1v9bB1 GLY 52 HA3 0.30 0.03 0.35 -0.51 4.01 4.17 1v9bB1 ALA 53 H -0.06 0.79 0.44 -0.55 8.40 9.03 1v9bB1 ALA 53 HA 0.13 0.31 1.10 -0.75 4.34 5.12 1v9bB1 ALA 53 HB3 0.20 -0.02 -0.09 -0.04 1.41 1.46 1v9bB1 ILE 54 H 0.16 0.63 0.31 -0.55 8.25 8.80 1v9bB1 ILE 54 HA 0.24 0.19 0.94 -0.75 4.18 4.80 1v9bB1 ILE 54 HB 0.13 -0.03 0.23 -0.04 1.89 2.17 1v9bB1 ILE 54 HG12 0.15 0.01 -0.07 -0.04 1.49 1.54 1v9bB1 ILE 54 HG13 0.21 -0.01 -0.13 -0.04 1.21 1.24 1v9bB1 ILE 54 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.84 1v9bB1 ILE 54 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1v9bB1 LEU 55 H 0.16 0.87 0.39 -0.55 8.37 9.24 1v9bB1 LEU 55 HA 0.13 0.17 0.95 -0.75 4.35 4.85 1v9bB1 LEU 55 HB2 0.14 -0.07 0.06 -0.04 1.64 1.73 1v9bB1 LEU 55 HB3 0.12 0.02 -0.02 -0.04 1.64 1.72 1v9bB1 LEU 55 HG 0.15 0.13 -0.17 -0.04 1.64 1.70 1v9bB1 LEU 55 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.87 1v9bB1 LEU 55 HD23 0.13 0.01 -0.26 -0.04 0.89 0.73 1v9bB1 LYS 56 H 0.13 0.24 0.22 -0.55 8.42 8.46 1v9bB1 LYS 56 HA 0.12 0.35 1.13 -0.75 4.32 5.17 1v9bB1 LYS 56 HB2 0.23 -0.04 0.11 -0.04 1.87 2.13 1v9bB1 LYS 56 HB3 0.23 0.02 0.03 -0.04 1.79 2.03 1v9bB1 LYS 56 HG2 0.14 0.05 -0.23 -0.04 1.46 1.38 1v9bB1 LYS 56 HG3 0.17 0.01 -0.21 -0.04 1.46 1.38 1v9bB1 LYS 56 HD2 0.38 0.01 -0.08 -0.04 1.69 1.96 1v9bB1 LYS 56 HD3 0.24 -0.02 -0.08 -0.04 1.68 1.78 1v9bB1 LYS 56 HE2 0.10 -0.02 -0.12 -0.04 2.99 2.91 1v9bB1 LYS 56 HE3 0.15 0.06 -0.11 -0.04 2.99 3.05 1v9bB1 THR 57 H 0.08 0.56 0.29 -0.55 8.28 8.67 1v9bB1 THR 57 HA 0.00 0.09 0.55 -0.75 4.39 4.28 1v9bB1 THR 57 HB 0.06 -0.00 -0.12 -0.04 4.32 4.21 1v9bB1 THR 57 HG23 0.12 0.04 -0.28 -0.04 1.22 1.06 1v9bB1 ARG 58 H 0.01 0.25 0.10 -0.55 8.46 8.27 1v9bB1 ARG 58 HA 0.03 0.12 0.60 -0.75 4.34 4.33 1v9bB1 ARG 58 HB2 0.02 0.00 0.03 -0.04 1.90 1.91 1v9bB1 ARG 58 HB3 0.02 -0.09 0.08 -0.04 1.80 1.77 1v9bB1 ARG 58 HG2 -0.03 -0.01 -0.07 -0.04 1.67 1.53 1v9bB1 ARG 58 HG3 -0.04 0.13 0.01 -0.04 1.67 1.72 1v9bB1 ARG 58 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.11 1v9bB1 ARG 58 HD3 -0.04 0.15 0.04 -0.04 3.22 3.33 1v9bB1 GLU 59 H 0.03 0.23 0.16 -0.55 8.60 8.48 1v9bB1 GLU 59 HA 0.06 0.11 0.34 -0.75 4.29 4.04 1v9bB1 GLU 59 HB2 0.02 0.14 0.10 -0.04 2.09 2.30 1v9bB1 GLU 59 HB3 0.03 -0.04 0.12 -0.04 1.99 2.06 1v9bB1 GLU 59 HG2 0.05 -0.04 -0.13 -0.04 2.34 2.18 1v9bB1 GLU 59 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 1v9bB1 ASP 60 H 0.05 0.13 -0.05 -0.55 8.40 7.97 1v9bB1 ASP 60 HA 0.08 0.07 0.35 -0.75 4.63 4.37 1v9bB1 ASP 60 HB2 0.03 0.03 0.10 -0.04 2.71 2.84 1v9bB1 ASP 60 HB3 0.03 -0.01 0.10 -0.04 2.70 2.79 1v9bB1 LEU 61 H 0.09 0.23 -0.74 -0.55 8.37 7.40 1v9bB1 LEU 61 HA 0.04 0.13 0.70 -0.75 4.35 4.47 1v9bB1 LEU 61 HB2 0.07 0.11 0.04 -0.04 1.64 1.81 1v9bB1 LEU 61 HB3 0.04 0.02 0.15 -0.04 1.64 1.81 1v9bB1 LEU 61 HG 0.02 -0.14 -0.09 -0.04 1.64 1.39 1v9bB1 LEU 61 HD13 -0.01 0.02 0.04 -0.04 0.93 0.95 1v9bB1 LEU 61 HD23 0.00 0.04 -0.03 -0.04 0.89 0.87 1v9bB1 TRP 62 H 0.28 0.59 -0.21 -0.55 7.97 8.08 1v9bB1 TRP 62 HA 0.01 0.05 0.30 -0.75 4.62 4.23 1v9bB1 TRP 62 HB2 0.01 0.04 0.10 -0.04 3.23 3.34 1v9bB1 TRP 62 HB3 0.01 0.04 0.15 -0.04 3.23 3.38 1v9bB1 TRP 62 HD1 0.01 -0.01 -0.05 -0.04 7.22 7.12 1v9bB1 TRP 62 HE1 0.01 0.00 -0.05 -0.04 10.20 10.13 1v9bB1 TRP 62 HE3 0.02 0.02 -0.07 -0.04 7.59 7.53 1v9bB1 TRP 62 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 1v9bB1 TRP 62 HZ3 0.02 -0.00 -0.21 -0.04 7.13 6.90 1v9bB1 TRP 62 HH2 0.01 0.25 -0.15 -0.04 7.19 7.26 1v9bB1 GLU 63 H 0.02 0.19 -0.11 -0.55 8.60 8.15 1v9bB1 GLU 63 HA -0.61 0.06 0.37 -0.75 4.29 3.36 1v9bB1 GLU 63 HB2 -0.06 0.02 0.07 -0.04 2.09 2.08 1v9bB1 GLU 63 HB3 -0.13 0.03 -0.02 -0.04 1.99 1.83 1v9bB1 GLU 63 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 1v9bB1 GLU 63 HG3 -0.09 0.01 0.02 -0.04 2.34 2.24 1v9bB1 GLU 64 H -0.08 0.16 -0.23 -0.55 8.60 7.91 1v9bB1 GLU 64 HA -0.09 0.04 0.43 -0.75 4.29 3.92 1v9bB1 GLU 64 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 1v9bB1 GLU 64 HB3 -0.03 0.13 0.09 -0.04 1.99 2.13 1v9bB1 GLU 64 HG2 -0.03 0.01 -0.12 -0.04 2.34 2.16 1v9bB1 GLU 64 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 1v9bB1 LEU 65 H -0.07 0.63 -0.12 -0.55 8.37 8.26 1v9bB1 LEU 65 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1v9bB1 LEU 65 HB2 0.05 0.11 0.05 -0.04 1.64 1.81 1v9bB1 LEU 65 HB3 0.04 0.09 0.10 -0.04 1.64 1.83 1v9bB1 LEU 65 HG 0.07 -0.03 -0.37 -0.04 1.64 1.26 1v9bB1 LEU 65 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 1v9bB1 LEU 65 HD23 0.22 0.01 -0.18 -0.04 0.89 0.89 1v9bB1 LYS 66 H -0.48 0.64 -0.11 -0.55 8.42 7.92 1v9bB1 LYS 66 HA -0.29 -0.01 0.36 -0.75 4.32 3.63 1v9bB1 LYS 66 HB2 -1.53 0.01 0.07 -0.04 1.87 0.38 1v9bB1 LYS 66 HB3 -0.70 0.10 0.12 -0.04 1.79 1.28 1v9bB1 LYS 66 HG2 -0.25 -0.01 -0.20 -0.04 1.46 0.95 1v9bB1 LYS 66 HG3 -0.33 -0.01 0.02 -0.04 1.46 1.10 1v9bB1 LYS 66 HD2 -0.32 0.01 -0.05 -0.04 1.69 1.29 1v9bB1 LYS 66 HD3 -0.15 -0.01 -0.04 -0.04 1.68 1.44 1v9bB1 LYS 66 HE2 -0.07 0.03 0.00 -0.04 2.99 2.91 1v9bB1 LYS 66 HE3 -1.07 0.00 -0.04 -0.04 2.99 1.84 1v9bB1 GLU 67 H -0.22 0.46 -0.23 -0.55 8.60 8.06 1v9bB1 GLU 67 HA -0.11 0.03 0.47 -0.75 4.29 3.94 1v9bB1 GLU 67 HB2 -0.11 0.12 0.19 -0.04 2.09 2.25 1v9bB1 GLU 67 HB3 -0.07 -0.03 -0.03 -0.04 1.99 1.82 1v9bB1 GLU 67 HG2 -0.14 0.04 0.04 -0.04 2.34 2.24 1v9bB1 GLU 67 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.18 1v9bB1 ARG 68 H -0.08 0.55 -0.12 -0.55 8.46 8.26 1v9bB1 ARG 68 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1v9bB1 ARG 68 HB2 -0.03 0.07 0.11 -0.04 1.90 2.01 1v9bB1 ARG 68 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 1v9bB1 ARG 68 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 1v9bB1 ARG 68 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1v9bB1 ARG 68 HD2 -0.01 -0.04 0.08 -0.04 3.22 3.21 1v9bB1 ARG 68 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1v9bB1 ILE 69 H -0.03 0.65 -0.10 -0.55 8.25 8.21 1v9bB1 ILE 69 HA 0.06 -0.02 0.37 -0.75 4.18 3.83 1v9bB1 ILE 69 HB -0.02 0.12 0.09 -0.04 1.89 2.04 1v9bB1 ILE 69 HG12 0.09 -0.07 -0.05 -0.04 1.49 1.41 1v9bB1 ILE 69 HG13 0.03 0.21 0.03 -0.04 1.21 1.43 1v9bB1 ILE 69 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.78 1v9bB1 ILE 69 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.73 1v9bB1 LYS 70 H -0.04 0.45 -0.29 -0.55 8.42 8.00 1v9bB1 LYS 70 HA -0.00 0.01 0.35 -0.75 4.32 3.92 1v9bB1 LYS 70 HB2 -0.05 0.17 0.19 -0.04 1.87 2.13 1v9bB1 LYS 70 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 1v9bB1 LYS 70 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.38 1v9bB1 LYS 70 HG3 -0.07 0.11 0.07 -0.04 1.46 1.53 1v9bB1 LYS 70 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.47 1v9bB1 LYS 70 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 1v9bB1 LYS 70 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.83 1v9bB1 LYS 70 HE3 -0.06 -0.06 -0.03 -0.04 2.99 2.80 1v9bB1 GLU 71 H -0.00 0.33 -0.29 -0.55 8.60 8.09 1v9bB1 GLU 71 HA 0.01 0.04 0.48 -0.75 4.29 4.06 1v9bB1 GLU 71 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 1v9bB1 GLU 71 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.93 1v9bB1 GLU 71 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.22 1v9bB1 GLU 71 HG3 -0.02 0.45 0.14 -0.04 2.34 2.87 1v9bB1 LEU 72 H 0.03 0.31 -0.24 -0.55 8.37 7.93 1v9bB1 LEU 72 HA 0.02 0.13 0.82 -0.75 4.35 4.56 1v9bB1 LEU 72 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1v9bB1 LEU 72 HB3 0.01 -0.12 -0.00 -0.04 1.64 1.49 1v9bB1 LEU 72 HG 0.01 0.11 -0.04 -0.04 1.64 1.67 1v9bB1 LEU 72 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1v9bB1 LEU 72 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1v9bB1 HIS 73 H 0.13 0.71 0.10 -0.55 8.41 8.81 1v9bB1 HIS 73 HA 0.05 -0.07 0.36 -0.75 4.63 4.22 1v9bB1 HIS 73 HB2 -0.05 0.21 0.10 -0.04 3.26 3.48 1v9bB1 HIS 73 HB3 -0.04 0.13 0.02 -0.04 3.20 3.27 1v9bB1 HIS 73 HD2 -0.39 -0.01 -0.03 -0.04 6.97 6.50 1v9bB1 HIS 73 HE1 -1.23 -0.08 0.16 -0.04 7.75 6.56 1v9bB1 PRO 74 HA 0.05 0.16 0.50 -0.51 4.44 4.64 1v9bB1 PRO 74 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.21 1v9bB1 PRO 74 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 1v9bB1 PRO 74 HG2 -0.36 -0.03 0.15 -0.04 2.03 1.75 1v9bB1 PRO 74 HG3 -0.16 -0.11 0.11 -0.04 2.03 1.83 1v9bB1 PRO 74 HD2 -0.76 0.06 0.23 -0.04 3.68 3.17 1v9bB1 PRO 74 HD3 -0.13 0.19 0.17 -0.04 3.65 3.84 1v9bB1 TYR 75 H 0.60 0.04 -0.16 -0.55 8.29 8.21 1v9bB1 TYR 75 HA -0.03 0.05 0.51 -0.75 4.56 4.33 1v9bB1 TYR 75 HB2 -0.37 0.03 -0.06 -0.04 3.06 2.62 1v9bB1 TYR 75 HB3 -0.20 -0.09 -0.23 -0.04 2.98 2.41 1v9bB1 TYR 75 HD2 -0.20 0.01 -0.07 -0.04 7.15 6.84 1v9bB1 TYR 75 HE2 -0.14 -0.02 -0.13 -0.04 6.85 6.52 1v9bB1 ASP 76 H 0.04 0.05 0.12 -0.55 8.40 8.06 1v9bB1 ASP 76 HA 0.06 0.22 0.50 -0.75 4.63 4.65 1v9bB1 ASP 76 HB2 0.09 -0.09 0.10 -0.04 2.71 2.77 1v9bB1 ASP 76 HB3 0.08 0.01 0.02 -0.04 2.70 2.78 1v9bB1 VAL 77 H -0.02 -0.03 -0.21 -0.55 8.24 7.43 1v9bB1 VAL 77 HA 0.00 0.28 0.80 -0.75 4.13 4.45 1v9bB1 VAL 77 HB 0.13 -0.08 0.15 -0.04 2.12 2.28 1v9bB1 VAL 77 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 1v9bB1 VAL 77 HG23 0.16 -0.01 -0.17 -0.04 0.95 0.89 1v9bB1 PRO 78 HA -0.17 0.01 0.49 -0.51 4.44 4.27 1v9bB1 PRO 78 HB2 -0.75 0.05 -0.05 -0.04 2.28 1.49 1v9bB1 PRO 78 HB3 -1.21 -0.04 0.01 -0.04 2.02 0.74 1v9bB1 PRO 78 HG2 -0.19 -0.02 -0.15 -0.04 2.03 1.64 1v9bB1 PRO 78 HG3 -0.24 0.14 -0.10 -0.04 2.03 1.79 1v9bB1 PRO 78 HD2 -0.07 0.16 -0.07 -0.04 3.68 3.67 1v9bB1 PRO 78 HD3 -0.09 0.36 -0.51 -0.04 3.65 3.37 1v9bB1 ALA 79 H -0.20 0.08 0.18 -0.55 8.40 7.91 1v9bB1 ALA 79 HA -0.04 0.14 0.72 -0.75 4.34 4.41 1v9bB1 ALA 79 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.36 1v9bB1 ILE 80 H 0.04 0.23 0.00 -0.55 8.25 7.97 1v9bB1 ILE 80 HA 0.07 0.21 0.78 -0.75 4.18 4.47 1v9bB1 ILE 80 HB 0.11 -0.02 0.17 -0.04 1.89 2.11 1v9bB1 ILE 80 HG12 -0.05 0.04 -0.28 -0.04 1.49 1.17 1v9bB1 ILE 80 HG13 -0.06 -0.01 -0.54 -0.04 1.21 0.56 1v9bB1 ILE 80 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1v9bB1 ILE 80 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.71 1v9bB1 ILE 81 H 0.12 0.80 0.14 -0.55 8.25 8.76 1v9bB1 ILE 81 HA 0.12 0.11 0.83 -0.75 4.18 4.48 1v9bB1 ILE 81 HB 0.20 0.01 0.16 -0.04 1.89 2.22 1v9bB1 ILE 81 HG12 0.08 0.03 -0.04 -0.04 1.49 1.52 1v9bB1 ILE 81 HG13 0.09 -0.10 -0.15 -0.04 1.21 1.00 1v9bB1 ILE 81 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.75 1v9bB1 ILE 81 HD13 0.16 0.00 -0.05 -0.04 0.88 0.95 1v9bB1 ARG 82 H -0.14 0.18 0.22 -0.55 8.46 8.16 1v9bB1 ARG 82 HA -0.27 0.34 1.06 -0.75 4.34 4.72 1v9bB1 ARG 82 HB2 -2.09 0.02 -0.03 -0.04 1.90 -0.23 1v9bB1 ARG 82 HB3 -1.03 -0.02 0.14 -0.04 1.80 0.85 1v9bB1 ARG 82 HG2 -0.51 -0.06 -0.44 -0.04 1.67 0.62 1v9bB1 ARG 82 HG3 -0.59 0.04 -0.15 -0.04 1.67 0.93 1v9bB1 ARG 82 HD2 -1.82 0.00 -0.07 -0.04 3.22 1.29 1v9bB1 ARG 82 HD3 -1.43 -0.01 -0.04 -0.04 3.22 1.70 1v9bB1 ILE 83 H -0.14 0.75 0.34 -0.55 8.25 8.65 1v9bB1 ILE 83 HA -0.11 0.12 0.93 -0.75 4.18 4.36 1v9bB1 ILE 83 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 1v9bB1 ILE 83 HG12 -0.05 0.04 -0.04 -0.04 1.49 1.39 1v9bB1 ILE 83 HG13 -0.05 -0.05 -0.49 -0.04 1.21 0.58 1v9bB1 ILE 83 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 1v9bB1 ILE 83 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 1v9bB1 ASP 84 H -0.10 0.12 0.12 -0.55 8.40 7.99 1v9bB1 ASP 84 HA -0.08 0.10 0.62 -0.75 4.63 4.52 1v9bB1 ASP 84 HB2 -0.06 -0.05 0.09 -0.04 2.71 2.65 1v9bB1 ASP 84 HB3 -0.04 0.12 -0.04 -0.04 2.70 2.69 1v9bB1 VAL 85 H -0.02 0.66 0.33 -0.55 8.24 8.66 1v9bB1 VAL 85 HA -0.01 0.04 0.71 -0.75 4.13 4.12 1v9bB1 VAL 85 HB 0.03 0.21 0.04 -0.04 2.12 2.36 1v9bB1 VAL 85 HG13 0.02 -0.07 -0.21 -0.04 0.97 0.67 1v9bB1 VAL 85 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1v9bB1 ASP 86 H -0.01 0.15 0.14 -0.55 8.40 8.13 1v9bB1 ASP 86 HA -0.01 0.08 0.41 -0.75 4.63 4.36 1v9bB1 ASP 86 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1v9bB1 ASP 86 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1v9bB1 ASP 87 H 0.00 0.21 -0.12 -0.55 8.40 7.95 1v9bB1 ASP 87 HA 0.02 0.13 0.37 -0.75 4.63 4.39 1v9bB1 ASP 87 HB2 0.01 0.14 -0.20 -0.04 2.71 2.61 1v9bB1 ASP 87 HB3 0.00 -0.06 -0.12 -0.04 2.70 2.48 1v9bB1 VAL 88 H 0.03 0.33 0.15 -0.55 8.24 8.20 1v9bB1 VAL 88 HA 0.01 0.09 0.55 -0.75 4.13 4.03 1v9bB1 VAL 88 HB 0.06 0.13 -0.24 -0.04 2.12 2.03 1v9bB1 VAL 88 HG13 0.11 0.00 -0.22 -0.04 0.97 0.82 1v9bB1 VAL 88 HG23 0.12 0.02 -0.01 -0.04 0.95 1.04 1v9bB1 ASN 89 H 0.03 0.17 0.12 -0.55 8.53 8.30 1v9bB1 ASN 89 HA 0.05 0.09 0.56 -0.75 4.76 4.70 1v9bB1 ASN 89 HB2 0.06 -0.05 0.09 -0.04 2.88 2.93 1v9bB1 ASN 89 HB3 0.02 0.10 0.14 -0.04 2.79 3.01 1v9bB1 ASN 89 HD21 0.08 0.11 0.04 -0.04 7.03 7.22 1v9bB1 ASN 89 HD22 0.08 -0.01 0.02 -0.04 7.74 7.80 1v9bB1 GLU 90 H 0.06 0.20 0.25 -0.55 8.60 8.56 1v9bB1 GLU 90 HA 0.08 0.11 0.36 -0.75 4.29 4.09 1v9bB1 GLU 90 HB2 0.05 -0.03 0.13 -0.04 2.09 2.20 1v9bB1 GLU 90 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 1v9bB1 GLU 90 HG2 0.04 0.00 0.19 -0.04 2.34 2.53 1v9bB1 GLU 90 HG3 0.03 0.03 0.08 -0.04 2.34 2.45 1v9bB1 ASP 91 H 0.08 0.09 -0.16 -0.55 8.40 7.86 1v9bB1 ASP 91 HA 0.08 0.12 0.44 -0.75 4.63 4.51 1v9bB1 ASP 91 HB2 0.06 0.07 0.04 -0.04 2.71 2.85 1v9bB1 ASP 91 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 1v9bB1 TYR 92 H 0.22 0.14 -0.23 -0.55 8.29 7.86 1v9bB1 TYR 92 HA 0.13 0.10 0.46 -0.75 4.56 4.49 1v9bB1 TYR 92 HB2 0.03 -0.04 0.09 -0.04 3.06 3.10 1v9bB1 TYR 92 HB3 0.07 0.12 0.12 -0.04 2.98 3.25 1v9bB1 TYR 92 HD2 0.01 0.00 -0.13 -0.04 7.15 7.00 1v9bB1 TYR 92 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.76 1v9bB1 LEU 93 H 0.22 0.38 -0.17 -0.55 8.37 8.25 1v9bB1 LEU 93 HA 0.11 0.03 0.32 -0.75 4.35 4.05 1v9bB1 LEU 93 HB2 0.14 -0.01 -0.05 -0.04 1.64 1.69 1v9bB1 LEU 93 HB3 0.09 0.09 0.10 -0.04 1.64 1.89 1v9bB1 LEU 93 HG 0.04 -0.01 -0.21 -0.04 1.64 1.42 1v9bB1 LEU 93 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1v9bB1 LEU 93 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 1v9bB1 LYS 94 H 0.08 0.51 -0.21 -0.55 8.42 8.25 1v9bB1 LYS 94 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1v9bB1 LYS 94 HB2 0.04 -0.00 0.10 -0.04 1.87 1.98 1v9bB1 LYS 94 HB3 0.07 0.10 0.12 -0.04 1.79 2.04 1v9bB1 LYS 94 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.41 1v9bB1 LYS 94 HG3 0.02 -0.03 0.01 -0.04 1.46 1.43 1v9bB1 LYS 94 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.63 1v9bB1 LYS 94 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1v9bB1 LYS 94 HE2 0.12 0.09 -0.15 -0.04 2.99 3.01 1v9bB1 LYS 94 HE3 0.07 -0.01 -0.34 -0.04 2.99 2.67 1v9bB1 TRP 95 H 0.18 0.37 -0.22 -0.55 7.97 7.75 1v9bB1 TRP 95 HA -0.07 0.03 0.44 -0.75 4.62 4.26 1v9bB1 TRP 95 HB2 -0.09 -0.04 0.13 -0.04 3.23 3.20 1v9bB1 TRP 95 HB3 -0.27 0.18 0.24 -0.04 3.23 3.33 1v9bB1 TRP 95 HD1 -0.05 -0.03 0.02 -0.04 7.22 7.12 1v9bB1 TRP 95 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 1v9bB1 TRP 95 HE3 -0.92 0.07 0.01 -0.04 7.59 6.72 1v9bB1 TRP 95 HZ2 -0.01 0.08 -0.00 -0.04 7.44 7.46 1v9bB1 TRP 95 HZ3 -0.17 -0.05 -0.06 -0.04 7.13 6.81 1v9bB1 TRP 95 HH2 0.02 0.07 -0.05 -0.04 7.19 7.19 1v9bB1 LEU 96 H -0.10 0.46 -0.11 -0.55 8.37 8.08 1v9bB1 LEU 96 HA -1.11 0.04 0.33 -0.75 4.35 2.85 1v9bB1 LEU 96 HB2 -0.22 -0.02 0.03 -0.04 1.64 1.39 1v9bB1 LEU 96 HB3 -0.12 0.10 0.09 -0.04 1.64 1.66 1v9bB1 LEU 96 HG -0.20 -0.01 -0.11 -0.04 1.64 1.28 1v9bB1 LEU 96 HD13 0.13 -0.02 -0.20 -0.04 0.93 0.80 1v9bB1 LEU 96 HD23 -0.05 -0.02 -0.46 -0.04 0.89 0.32 1v9bB1 ILE 97 H -0.14 0.52 -0.19 -0.55 8.25 7.89 1v9bB1 ILE 97 HA -0.11 -0.02 0.41 -0.75 4.18 3.71 1v9bB1 ILE 97 HB -0.05 0.05 0.16 -0.04 1.89 2.00 1v9bB1 ILE 97 HG12 -0.03 -0.09 0.02 -0.04 1.49 1.35 1v9bB1 ILE 97 HG13 -0.03 0.18 0.06 -0.04 1.21 1.38 1v9bB1 ILE 97 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1v9bB1 ILE 97 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.75 1v9bB1 GLU 98 H -0.16 0.59 -0.10 -0.55 8.60 8.38 1v9bB1 GLU 98 HA -0.09 -0.01 0.40 -0.75 4.29 3.83 1v9bB1 GLU 98 HB2 -0.06 0.03 0.16 -0.04 2.09 2.17 1v9bB1 GLU 98 HB3 -0.15 0.07 0.14 -0.04 1.99 2.01 1v9bB1 GLU 98 HG2 -0.06 0.03 -0.03 -0.04 2.34 2.24 1v9bB1 GLU 98 HG3 -0.04 -0.07 0.06 -0.04 2.34 2.25 1v9bB1 GLU 99 H -0.46 0.42 -0.21 -0.55 8.60 7.81 1v9bB1 GLU 99 HA -0.20 0.04 0.56 -0.75 4.29 3.94 1v9bB1 GLU 99 HB2 -0.73 -0.01 0.05 -0.04 2.09 1.36 1v9bB1 GLU 99 HB3 -0.32 -0.01 0.14 -0.04 1.99 1.76 1v9bB1 GLU 99 HG2 -0.99 0.23 0.06 -0.04 2.34 1.60 1v9bB1 GLU 99 HG3 -0.73 -0.06 0.00 -0.04 2.34 1.51 1v9bB1 THR 100 H -0.20 0.28 -0.37 -0.55 8.28 7.44 1v9bB1 THR 100 HA -0.10 0.21 0.84 -0.75 4.39 4.59 1v9bB1 THR 100 HB -0.06 0.01 0.02 -0.04 4.32 4.25 1v9bB1 THR 100 HG23 -0.13 -0.06 -0.30 -0.04 1.22 0.69 1v9bB1 LYS 101 H -0.05 0.52 0.27 -0.55 8.42 8.61 1v9bB1 LYS 101 HA -0.04 0.00 0.33 -0.75 4.32 3.86 1v9bB1 LYS 101 HB2 -0.02 -0.10 0.07 -0.04 1.87 1.77 1v9bB1 LYS 101 HB3 -0.03 0.08 0.12 -0.04 1.79 1.92 1v9bB1 LYS 101 HG2 -0.02 0.07 0.04 -0.04 1.46 1.50 1v9bB1 LYS 101 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.24 1v9bB1 LYS 101 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1v9bB1 LYS 101 HD3 -0.02 0.17 0.03 -0.04 1.68 1.82 1v9bB1 LYS 101 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1v9bB1 LYS 101 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1v9bB1 LYS 102 H -0.03 0.03 0.08 -0.55 8.42 7.95 1v9bB1 LYS 102 HA -0.02 0.16 0.32 -0.75 4.32 4.03 1v9bB1 LYS 102 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1v9bB1 LYS 102 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 1v9bB1 LYS 102 HG2 -0.02 0.03 0.08 -0.04 1.46 1.50 1v9bB1 LYS 102 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1v9bB1 LYS 102 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 1v9bB1 LYS 102 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 1v9bB1 LYS 102 HE2 -0.04 -0.11 -0.54 -0.04 2.99 2.27 1v9bB1 LYS 102 HE3 -0.05 0.09 -0.01 -0.04 2.99 2.98