============================================================================= 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 4 0.840 -0.477 23.790 7.825 -99.200 -91.000 PHE 7 1.000 4.316 16.722 12.172 -99.200 -91.000 TRP 10 1.040 4.129 21.403 21.012 -99.200 -91.000 TRP6 10 1.020 5.197 22.893 19.525 -99.200 -91.000 HIS 33 0.900 -3.055 23.555 13.729 -99.200 -91.000 PHE 36 1.000 -12.537 24.234 16.071 -99.200 -91.000 TYR 37 0.840 -9.887 16.152 12.656 -99.200 -91.000 TRP 38 1.040 -17.660 17.104 8.441 -99.200 -91.000 TRP6 38 1.020 -19.291 16.000 9.751 -99.200 -91.000 TRP 39 1.040 -11.169 10.636 12.592 -99.200 -91.000 TRP6 39 1.020 -9.740 10.657 10.709 -99.200 -91.000 TRP 60 1.040 5.259 18.070 -4.336 -99.200 -91.000 TRP6 60 1.020 4.069 18.315 -2.303 -99.200 -91.000 HIS 71 0.900 1.752 13.181 9.993 -99.200 -91.000 TYR 73 0.840 -2.397 13.035 12.572 -99.200 -91.000 TYR 90 0.840 14.629 32.290 3.809 -99.200 -91.000 TRP 93 1.040 20.118 29.721 5.472 -99.200 -91.000 TRP6 93 1.020 17.928 28.841 5.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2vA1 ILE 2 HA 0.04 -0.17 0.29 -0.75 4.18 3.58 1j2vA1 ILE 2 HB 0.00 0.02 -0.17 -0.04 1.89 1.70 1j2vA1 ILE 2 HG12 0.11 -0.04 -0.47 -0.04 1.49 1.05 1j2vA1 ILE 2 HG13 0.13 -0.02 -0.47 -0.04 1.21 0.81 1j2vA1 ILE 2 HG23 0.00 -0.05 0.02 -0.04 0.93 0.86 1j2vA1 ILE 2 HD13 0.23 0.00 -0.19 -0.04 0.88 0.87 1j2vA1 ILE 3 H 0.03 0.69 0.26 -0.55 8.25 8.68 1j2vA1 ILE 3 HA 0.11 0.32 1.05 -0.75 4.18 4.91 1j2vA1 ILE 3 HB 0.04 -0.00 0.17 -0.04 1.89 2.06 1j2vA1 ILE 3 HG12 0.06 -0.04 -0.15 -0.04 1.49 1.32 1j2vA1 ILE 3 HG13 0.05 -0.06 -0.05 -0.04 1.21 1.11 1j2vA1 ILE 3 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1j2vA1 ILE 3 HD13 0.11 0.04 -0.05 -0.04 0.88 0.94 1j2vA1 VAL 4 H 0.15 0.72 0.30 -0.55 8.24 8.87 1j2vA1 VAL 4 HA 0.20 0.40 1.04 -0.75 4.13 5.01 1j2vA1 VAL 4 HB 0.19 -0.04 0.05 -0.04 2.12 2.27 1j2vA1 VAL 4 HG13 0.27 -0.01 -0.25 -0.04 0.97 0.94 1j2vA1 VAL 4 HG23 0.33 -0.00 -0.34 -0.04 0.95 0.90 1j2vA1 TYR 5 H 0.22 0.65 0.31 -0.55 8.29 8.93 1j2vA1 TYR 5 HA 0.06 0.40 1.17 -0.75 4.56 5.43 1j2vA1 TYR 5 HB2 0.03 -0.03 0.03 -0.04 3.06 3.05 1j2vA1 TYR 5 HB3 0.02 -0.06 0.16 -0.04 2.98 3.06 1j2vA1 TYR 5 HD2 0.02 0.12 -0.03 -0.04 7.15 7.22 1j2vA1 TYR 5 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.64 1j2vA1 THR 6 H -0.24 0.52 0.39 -0.55 8.28 8.40 1j2vA1 THR 6 HA -0.38 0.27 0.78 -0.75 4.39 4.30 1j2vA1 THR 6 HB -0.15 0.01 0.03 -0.04 4.32 4.16 1j2vA1 THR 6 HG23 -0.18 -0.01 -0.13 -0.04 1.22 0.86 1j2vA1 THR 7 H -0.37 0.18 0.26 -0.55 8.28 7.79 1j2vA1 THR 7 HA -0.23 0.19 1.06 -0.75 4.39 4.65 1j2vA1 THR 7 HB -0.08 -0.01 0.02 -0.04 4.32 4.22 1j2vA1 THR 7 HG23 0.04 0.01 -0.18 -0.04 1.22 1.04 1j2vA1 PHE 8 H -0.06 0.47 0.21 -0.55 8.34 8.40 1j2vA1 PHE 8 HA -0.39 0.25 1.03 -0.75 4.62 4.76 1j2vA1 PHE 8 HB2 -0.28 0.04 0.08 -0.04 3.15 2.95 1j2vA1 PHE 8 HB3 -0.33 -0.09 0.10 -0.04 3.06 2.70 1j2vA1 PHE 8 HD2 -0.40 0.06 -0.06 -0.04 7.28 6.84 1j2vA1 PHE 8 HE2 -0.14 0.03 -0.11 -0.04 7.38 7.12 1j2vA1 PHE 8 HZ 0.01 0.04 -0.12 -0.04 7.32 7.20 1j2vA1 PRO 9 HA -0.06 0.12 0.48 -0.51 4.44 4.47 1j2vA1 PRO 9 HB2 -0.14 -0.05 0.09 -0.04 2.28 2.13 1j2vA1 PRO 9 HB3 -0.08 0.07 0.09 -0.04 2.02 2.05 1j2vA1 PRO 9 HG2 -0.39 0.06 0.09 -0.04 2.03 1.75 1j2vA1 PRO 9 HG3 -1.10 0.07 0.05 -0.04 2.03 1.01 1j2vA1 PRO 9 HD2 -0.23 0.03 0.25 -0.04 3.68 3.68 1j2vA1 PRO 9 HD3 -0.69 0.20 0.30 -0.04 3.65 3.42 1j2vA1 ASP 10 H -0.14 0.19 0.05 -0.55 8.40 7.96 1j2vA1 ASP 10 HA -0.13 0.25 0.60 -0.75 4.63 4.60 1j2vA1 ASP 10 HB2 0.03 -0.10 0.15 -0.04 2.71 2.75 1j2vA1 ASP 10 HB3 -0.03 0.20 -0.08 -0.04 2.70 2.76 1j2vA1 TRP 11 H 0.15 0.23 0.11 -0.55 7.97 7.91 1j2vA1 TRP 11 HA -0.09 0.10 0.39 -0.75 4.62 4.26 1j2vA1 TRP 11 HB2 -0.05 -0.01 0.12 -0.04 3.23 3.25 1j2vA1 TRP 11 HB3 -0.06 0.07 -0.02 -0.04 3.23 3.18 1j2vA1 TRP 11 HD1 -0.03 0.01 0.03 -0.04 7.22 7.19 1j2vA1 TRP 11 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.16 1j2vA1 TRP 11 HE3 -0.05 -0.04 -0.01 -0.04 7.59 7.45 1j2vA1 TRP 11 HZ2 0.00 -0.05 0.01 -0.04 7.44 7.36 1j2vA1 TRP 11 HZ3 -0.00 0.03 -0.09 -0.04 7.13 7.03 1j2vA1 TRP 11 HH2 0.02 0.19 -0.22 -0.04 7.19 7.14 1j2vA1 GLU 12 H 0.08 0.07 -0.17 -0.55 8.60 8.04 1j2vA1 GLU 12 HA 0.02 0.10 0.33 -0.75 4.29 3.98 1j2vA1 GLU 12 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 1j2vA1 GLU 12 HB3 -0.04 0.08 0.03 -0.04 1.99 2.03 1j2vA1 GLU 12 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1j2vA1 GLU 12 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1j2vA1 SER 13 H -0.12 0.08 -0.08 -0.55 8.46 7.79 1j2vA1 SER 13 HA -0.17 0.09 0.39 -0.75 4.49 4.05 1j2vA1 SER 13 HB2 -0.22 0.13 0.08 -0.04 3.95 3.90 1j2vA1 SER 13 HB3 -0.15 0.03 0.13 -0.04 3.93 3.90 1j2vA1 ALA 14 H -0.39 0.27 -0.28 -0.55 8.40 7.45 1j2vA1 ALA 14 HA -2.23 0.07 0.37 -0.75 4.34 1.80 1j2vA1 ALA 14 HB3 -0.36 0.02 0.03 -0.04 1.41 1.06 1j2vA1 GLU 15 H -0.11 0.59 -0.05 -0.55 8.60 8.48 1j2vA1 GLU 15 HA -0.03 0.02 0.37 -0.75 4.29 3.90 1j2vA1 GLU 15 HB2 -0.01 0.11 0.12 -0.04 2.09 2.27 1j2vA1 GLU 15 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1j2vA1 GLU 15 HG2 0.18 -0.05 0.01 -0.04 2.34 2.44 1j2vA1 GLU 15 HG3 0.18 0.30 0.15 -0.04 2.34 2.93 1j2vA1 LYS 16 H -0.14 0.46 -0.09 -0.55 8.42 8.10 1j2vA1 LYS 16 HA -0.06 0.01 0.39 -0.75 4.32 3.90 1j2vA1 LYS 16 HB2 -0.09 0.05 0.08 -0.04 1.87 1.87 1j2vA1 LYS 16 HB3 -0.12 0.06 0.15 -0.04 1.79 1.83 1j2vA1 LYS 16 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.32 1j2vA1 LYS 16 HG3 -0.05 0.05 -0.04 -0.04 1.46 1.37 1j2vA1 LYS 16 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1j2vA1 LYS 16 HD3 -0.04 -0.02 0.19 -0.04 1.68 1.76 1j2vA1 LYS 16 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1j2vA1 LYS 16 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1j2vA1 VAL 17 H -0.25 0.93 0.03 -0.55 8.24 8.40 1j2vA1 VAL 17 HA -0.04 0.04 0.36 -0.75 4.13 3.74 1j2vA1 VAL 17 HB -0.37 0.03 0.11 -0.04 2.12 1.86 1j2vA1 VAL 17 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.92 1j2vA1 VAL 17 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 1j2vA1 VAL 18 H -0.17 0.69 -0.13 -0.55 8.24 8.08 1j2vA1 VAL 18 HA 0.04 0.03 0.35 -0.75 4.13 3.80 1j2vA1 VAL 18 HB -0.04 0.06 0.12 -0.04 2.12 2.22 1j2vA1 VAL 18 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 1j2vA1 VAL 18 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 1j2vA1 LYS 19 H -0.03 0.75 -0.06 -0.55 8.42 8.53 1j2vA1 LYS 19 HA 0.01 0.03 0.52 -0.75 4.32 4.14 1j2vA1 LYS 19 HB2 -0.02 0.22 0.17 -0.04 1.87 2.21 1j2vA1 LYS 19 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 1j2vA1 LYS 19 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1j2vA1 LYS 19 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1j2vA1 LYS 19 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1j2vA1 LYS 19 HD3 0.01 -0.03 0.00 -0.04 1.68 1.61 1j2vA1 LYS 19 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1j2vA1 LYS 19 HE3 -0.01 0.10 -0.10 -0.04 2.99 2.94 1j2vA1 THR 20 H -0.02 0.53 -0.19 -0.55 8.28 8.06 1j2vA1 THR 20 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 1j2vA1 THR 20 HB -0.01 0.17 0.19 -0.04 4.32 4.63 1j2vA1 THR 20 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 1j2vA1 LEU 21 H 0.01 0.50 -0.22 -0.55 8.37 8.12 1j2vA1 LEU 21 HA 0.01 -0.02 0.29 -0.75 4.35 3.88 1j2vA1 LEU 21 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 1j2vA1 LEU 21 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.58 1j2vA1 LEU 21 HG 0.04 0.49 0.07 -0.04 1.64 2.20 1j2vA1 LEU 21 HD13 0.09 -0.05 -0.14 -0.04 0.93 0.79 1j2vA1 LEU 21 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.72 1j2vA1 LEU 22 H 0.02 0.38 -0.19 -0.55 8.37 8.04 1j2vA1 LEU 22 HA 0.01 0.32 0.46 -0.75 4.35 4.39 1j2vA1 LEU 22 HB2 0.03 -0.03 0.18 -0.04 1.64 1.78 1j2vA1 LEU 22 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1j2vA1 LEU 22 HG 0.06 -0.03 -0.11 -0.04 1.64 1.51 1j2vA1 LEU 22 HD13 0.07 -0.07 -0.03 -0.04 0.93 0.86 1j2vA1 LEU 22 HD23 0.06 0.08 -0.17 -0.04 0.89 0.82 1j2vA1 LYS 23 H 0.00 0.63 -0.06 -0.55 8.42 8.44 1j2vA1 LYS 23 HA -0.00 -0.04 0.40 -0.75 4.32 3.92 1j2vA1 LYS 23 HB2 -0.00 0.10 0.25 -0.04 1.87 2.17 1j2vA1 LYS 23 HB3 -0.01 -0.10 0.05 -0.04 1.79 1.70 1j2vA1 LYS 23 HG2 0.00 -0.09 0.09 -0.04 1.46 1.42 1j2vA1 LYS 23 HG3 -0.00 0.34 0.04 -0.04 1.46 1.80 1j2vA1 LYS 23 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.62 1j2vA1 LYS 23 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1j2vA1 LYS 23 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1j2vA1 LYS 23 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1j2vA1 GLU 24 H -0.00 0.62 -0.03 -0.55 8.60 8.64 1j2vA1 GLU 24 HA -0.01 -0.07 0.35 -0.75 4.29 3.80 1j2vA1 GLU 24 HB2 -0.01 0.13 0.04 -0.04 2.09 2.21 1j2vA1 GLU 24 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.93 1j2vA1 GLU 24 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 1j2vA1 GLU 24 HG3 -0.01 0.16 0.09 -0.04 2.34 2.55 1j2vA1 ARG 25 H -0.01 0.24 -1.30 -0.55 8.46 6.83 1j2vA1 ARG 25 HA -0.03 0.31 0.34 -0.75 4.34 4.20 1j2vA1 ARG 25 HB2 -0.03 0.05 -0.01 -0.04 1.90 1.86 1j2vA1 ARG 25 HB3 -0.06 -0.38 0.30 -0.04 1.80 1.62 1j2vA1 ARG 25 HG2 -0.05 0.14 0.15 -0.04 1.67 1.87 1j2vA1 ARG 25 HG3 -0.03 0.29 0.05 -0.04 1.67 1.94 1j2vA1 ARG 25 HD2 -0.04 -0.11 -0.02 -0.04 3.22 3.01 1j2vA1 ARG 25 HD3 -0.06 -0.03 -0.12 -0.04 3.22 2.97 1j2vA1 ILE 27 HA 0.02 -0.15 0.29 -0.75 4.18 3.59 1j2vA1 ILE 27 HB 0.08 -0.04 -0.08 -0.04 1.89 1.81 1j2vA1 ILE 27 HG12 0.04 -0.00 -0.30 -0.04 1.49 1.18 1j2vA1 ILE 27 HG13 0.05 0.07 -0.63 -0.04 1.21 0.66 1j2vA1 ILE 27 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.81 1j2vA1 ILE 27 HD13 0.09 0.02 -0.24 -0.04 0.88 0.70 1j2vA1 ALA 28 H 0.02 0.37 0.29 -0.55 8.40 8.53 1j2vA1 ALA 28 HA -0.14 0.26 0.63 -0.75 4.34 4.33 1j2vA1 ALA 28 HB3 -0.41 -0.01 0.10 -0.04 1.41 1.05 1j2vA1 CYS 29 H 0.18 0.25 0.25 -0.55 8.50 8.63 1j2vA1 CYS 29 HA 0.21 0.20 0.85 -0.75 4.58 5.10 1j2vA1 CYS 29 HB2 0.56 0.06 -0.19 -0.04 2.97 3.35 1j2vA1 CYS 29 HB3 0.37 -0.05 0.01 -0.04 2.97 3.26 1j2vA1 ALA 30 H 0.15 0.25 0.19 -0.55 8.40 8.44 1j2vA1 ALA 30 HA 0.14 0.41 0.91 -0.75 4.34 5.05 1j2vA1 ALA 30 HB3 0.12 -0.00 -0.08 -0.04 1.41 1.40 1j2vA1 ASN 31 H 0.14 0.48 0.24 -0.55 8.53 8.85 1j2vA1 ASN 31 HA 0.12 0.16 0.94 -0.75 4.76 5.23 1j2vA1 ASN 31 HB2 0.11 -0.02 0.19 -0.04 2.88 3.12 1j2vA1 ASN 31 HB3 0.10 0.02 0.02 -0.04 2.79 2.89 1j2vA1 ASN 31 HD21 0.06 -0.01 -0.08 -0.04 7.03 6.96 1j2vA1 ASN 31 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.70 1j2vA1 LEU 32 H 0.18 0.18 0.12 -0.55 8.37 8.31 1j2vA1 LEU 32 HA 0.11 0.38 1.10 -0.75 4.35 5.19 1j2vA1 LEU 32 HB2 0.37 -0.03 0.05 -0.04 1.64 1.98 1j2vA1 LEU 32 HB3 -0.12 -0.04 -0.07 -0.04 1.64 1.37 1j2vA1 LEU 32 HG 0.05 0.07 -0.17 -0.04 1.64 1.54 1j2vA1 LEU 32 HD13 0.13 0.01 -0.40 -0.04 0.93 0.63 1j2vA1 LEU 32 HD23 0.10 0.00 -0.20 -0.04 0.89 0.75 1j2vA1 ARG 33 H -0.00 0.65 0.25 -0.55 8.46 8.80 1j2vA1 ARG 33 HA 0.28 -0.00 0.54 -0.75 4.34 4.40 1j2vA1 ARG 33 HB2 0.16 -0.02 0.14 -0.04 1.90 2.14 1j2vA1 ARG 33 HB3 0.15 0.04 -0.32 -0.04 1.80 1.63 1j2vA1 ARG 33 HG2 0.14 0.16 -0.22 -0.04 1.67 1.71 1j2vA1 ARG 33 HG3 0.11 -0.03 -0.05 -0.04 1.67 1.66 1j2vA1 ARG 33 HD2 0.11 -0.00 -0.15 -0.04 3.22 3.13 1j2vA1 ARG 33 HD3 0.15 0.02 -0.07 -0.04 3.22 3.29 1j2vA1 GLU 34 H 0.17 0.07 0.17 -0.55 8.60 8.46 1j2vA1 GLU 34 HA -0.31 0.21 0.82 -0.75 4.29 4.26 1j2vA1 GLU 34 HB2 0.13 -0.04 0.12 -0.04 2.09 2.26 1j2vA1 GLU 34 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 1j2vA1 GLU 34 HG2 -0.29 0.04 0.01 -0.04 2.34 2.06 1j2vA1 GLU 34 HG3 0.37 -0.06 0.07 -0.04 2.34 2.67 1j2vA1 HIS 35 H -0.26 0.56 0.41 -0.55 8.41 8.58 1j2vA1 HIS 35 HA 0.05 0.08 0.47 -0.75 4.63 4.47 1j2vA1 HIS 35 HB2 0.08 0.01 0.06 -0.04 3.26 3.36 1j2vA1 HIS 35 HB3 0.06 0.17 -0.05 -0.04 3.20 3.34 1j2vA1 HIS 35 HD2 0.05 0.00 -0.72 -0.04 6.97 6.26 1j2vA1 HIS 35 HE1 0.04 -0.03 -0.12 -0.04 7.75 7.60 1j2vA1 ARG 36 H 0.21 0.18 0.14 -0.55 8.46 8.45 1j2vA1 ARG 36 HA 0.01 0.19 1.04 -0.75 4.34 4.83 1j2vA1 ARG 36 HB2 0.22 -0.01 0.14 -0.04 1.90 2.21 1j2vA1 ARG 36 HB3 -0.12 0.09 0.06 -0.04 1.80 1.78 1j2vA1 ARG 36 HG2 0.09 -0.14 -0.05 -0.04 1.67 1.53 1j2vA1 ARG 36 HG3 0.13 0.02 0.04 -0.04 1.67 1.82 1j2vA1 ARG 36 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1j2vA1 ARG 36 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1j2vA1 ALA 37 H 0.03 0.36 0.21 -0.55 8.40 8.45 1j2vA1 ALA 37 HA 0.24 0.11 0.70 -0.75 4.34 4.64 1j2vA1 ALA 37 HB3 0.15 -0.01 -0.07 -0.04 1.41 1.43 1j2vA1 PHE 38 H 0.38 0.24 0.11 -0.55 8.34 8.51 1j2vA1 PHE 38 HA -0.01 0.36 0.99 -0.75 4.62 5.20 1j2vA1 PHE 38 HB2 0.01 -0.04 0.20 -0.04 3.15 3.28 1j2vA1 PHE 38 HB3 -0.06 0.01 0.03 -0.04 3.06 2.99 1j2vA1 PHE 38 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 1j2vA1 PHE 38 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.30 1j2vA1 PHE 38 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.21 1j2vA1 TYR 39 H -0.23 0.53 0.12 -0.55 8.29 8.16 1j2vA1 TYR 39 HA 0.04 0.17 0.75 -0.75 4.56 4.76 1j2vA1 TYR 39 HB2 0.15 0.03 0.04 -0.04 3.06 3.24 1j2vA1 TYR 39 HB3 0.07 0.03 -0.25 -0.04 2.98 2.80 1j2vA1 TYR 39 HD2 0.12 0.05 -0.42 -0.04 7.15 6.87 1j2vA1 TYR 39 HE2 -0.49 -0.02 -0.18 -0.04 6.85 6.12 1j2vA1 TRP 40 H 0.40 0.15 0.14 -0.55 7.97 8.12 1j2vA1 TRP 40 HA 0.07 0.10 0.59 -0.75 4.62 4.63 1j2vA1 TRP 40 HB2 0.13 -0.02 0.18 -0.04 3.23 3.48 1j2vA1 TRP 40 HB3 0.09 0.03 -0.03 -0.04 3.23 3.28 1j2vA1 TRP 40 HD1 0.07 -0.00 0.01 -0.04 7.22 7.26 1j2vA1 TRP 40 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 1j2vA1 TRP 40 HE3 0.02 0.08 -0.19 -0.04 7.59 7.46 1j2vA1 TRP 40 HZ2 0.02 -0.00 -0.04 -0.04 7.44 7.37 1j2vA1 TRP 40 HZ3 0.00 0.03 -0.24 -0.04 7.13 6.89 1j2vA1 TRP 40 HH2 0.01 0.00 -0.07 -0.04 7.19 7.10 1j2vA1 TRP 41 H 0.36 0.65 0.33 -0.55 7.97 8.76 1j2vA1 TRP 41 HA 0.17 0.12 0.80 -0.75 4.62 4.96 1j2vA1 TRP 41 HB2 -0.20 0.02 -0.16 -0.04 3.23 2.84 1j2vA1 TRP 41 HB3 -0.08 -0.02 0.09 -0.04 3.23 3.18 1j2vA1 TRP 41 HD1 0.02 -0.03 -0.09 -0.04 7.22 7.08 1j2vA1 TRP 41 HE1 0.05 0.00 -0.02 -0.04 10.20 10.19 1j2vA1 TRP 41 HE3 0.30 0.19 0.10 -0.04 7.59 8.14 1j2vA1 TRP 41 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.41 1j2vA1 TRP 41 HZ3 0.01 0.04 0.01 -0.04 7.13 7.16 1j2vA1 TRP 41 HH2 -0.04 0.01 -0.00 -0.04 7.19 7.12 1j2vA1 GLU 42 H -0.71 0.16 0.07 -0.55 8.60 7.57 1j2vA1 GLU 42 HA -0.26 0.06 0.37 -0.75 4.29 3.70 1j2vA1 GLU 42 HB2 -0.23 -0.05 -0.01 -0.04 2.09 1.75 1j2vA1 GLU 42 HB3 -0.21 0.05 0.11 -0.04 1.99 1.90 1j2vA1 GLU 42 HG2 -0.65 0.05 0.08 -0.04 2.34 1.77 1j2vA1 GLU 42 HG3 -1.81 -0.06 0.06 -0.04 2.34 0.50 1j2vA1 GLY 43 H 0.01 0.05 0.16 -0.55 8.43 8.10 1j2vA1 GLY 43 HA2 0.06 0.17 0.74 -0.51 4.01 4.47 1j2vA1 GLY 43 HA3 0.04 -0.05 0.41 -0.51 4.01 3.90 1j2vA1 LYS 44 H 0.22 0.88 0.03 -0.55 8.42 9.00 1j2vA1 LYS 44 HA 0.18 0.06 0.51 -0.75 4.32 4.32 1j2vA1 LYS 44 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 1j2vA1 LYS 44 HB3 0.06 0.15 -0.03 -0.04 1.79 1.93 1j2vA1 LYS 44 HG2 0.09 -0.14 -0.33 -0.04 1.46 1.03 1j2vA1 LYS 44 HG3 0.07 -0.01 -0.16 -0.04 1.46 1.32 1j2vA1 LYS 44 HD2 0.01 0.03 -0.11 -0.04 1.69 1.57 1j2vA1 LYS 44 HD3 0.03 0.03 -0.09 -0.04 1.68 1.61 1j2vA1 LYS 44 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 1j2vA1 LYS 44 HE3 0.10 -0.04 -0.08 -0.04 2.99 2.93 1j2vA1 ILE 45 H -0.23 0.16 0.11 -0.55 8.25 7.74 1j2vA1 ILE 45 HA -0.59 0.12 0.73 -0.75 4.18 3.68 1j2vA1 ILE 45 HB -0.35 -0.04 0.17 -0.04 1.89 1.64 1j2vA1 ILE 45 HG12 -1.19 0.00 -0.09 -0.04 1.49 0.17 1j2vA1 ILE 45 HG13 -1.97 -0.04 -0.06 -0.04 1.21 -0.90 1j2vA1 ILE 45 HG23 -0.24 -0.00 -0.23 -0.04 0.93 0.42 1j2vA1 ILE 45 HD13 -0.42 -0.00 -0.02 -0.04 0.88 0.40 1j2vA1 GLU 46 H -0.35 0.50 0.26 -0.55 8.60 8.47 1j2vA1 GLU 46 HA -0.18 0.16 0.83 -0.75 4.29 4.35 1j2vA1 GLU 46 HB2 -0.51 0.05 0.07 -0.04 2.09 1.66 1j2vA1 GLU 46 HB3 -0.42 -0.02 -0.11 -0.04 1.99 1.40 1j2vA1 GLU 46 HG2 -0.07 0.02 -0.09 -0.04 2.34 2.15 1j2vA1 GLU 46 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1j2vA1 GLU 47 H -0.18 0.24 0.14 -0.55 8.60 8.25 1j2vA1 GLU 47 HA -0.37 0.46 0.96 -0.75 4.29 4.59 1j2vA1 GLU 47 HB2 -0.18 -0.05 0.12 -0.04 2.09 1.93 1j2vA1 GLU 47 HB3 -0.34 -0.01 -0.01 -0.04 1.99 1.59 1j2vA1 GLU 47 HG2 -1.01 0.05 0.02 -0.04 2.34 1.36 1j2vA1 GLU 47 HG3 -0.16 0.02 -0.29 -0.04 2.34 1.88 1j2vA1 ASP 48 H -0.13 0.45 0.26 -0.55 8.40 8.42 1j2vA1 ASP 48 HA -0.08 0.16 0.72 -0.75 4.63 4.67 1j2vA1 ASP 48 HB2 -0.03 -0.02 0.21 -0.04 2.71 2.83 1j2vA1 ASP 48 HB3 -0.04 0.03 -0.09 -0.04 2.70 2.56 1j2vA1 LYS 49 H -0.04 0.19 0.24 -0.55 8.42 8.25 1j2vA1 LYS 49 HA -0.06 0.16 1.03 -0.75 4.32 4.68 1j2vA1 LYS 49 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.87 1j2vA1 LYS 49 HB3 -0.04 0.00 0.18 -0.04 1.79 1.89 1j2vA1 LYS 49 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 1j2vA1 LYS 49 HG3 -0.09 0.08 -0.07 -0.04 1.46 1.34 1j2vA1 LYS 49 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 1j2vA1 LYS 49 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1j2vA1 LYS 49 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1j2vA1 LYS 49 HE3 -0.08 -0.01 0.16 -0.04 2.99 3.02 1j2vA1 GLU 50 H -0.22 0.68 0.45 -0.55 8.60 8.97 1j2vA1 GLU 50 HA -0.19 0.38 0.99 -0.75 4.29 4.71 1j2vA1 GLU 50 HB2 -0.59 -0.02 -0.06 -0.04 2.09 1.37 1j2vA1 GLU 50 HB3 -0.24 -0.04 0.02 -0.04 1.99 1.70 1j2vA1 GLU 50 HG2 -0.04 0.17 -0.24 -0.04 2.34 2.19 1j2vA1 GLU 50 HG3 -0.02 -0.12 -0.32 -0.04 2.34 1.84 1j2vA1 VAL 51 H -0.27 0.56 0.12 -0.55 8.24 8.10 1j2vA1 VAL 51 HA -0.54 0.15 0.82 -0.75 4.13 3.80 1j2vA1 VAL 51 HB -0.40 -0.02 -0.08 -0.04 2.12 1.58 1j2vA1 VAL 51 HG13 -1.12 0.01 -0.22 -0.04 0.97 -0.40 1j2vA1 VAL 51 HG23 -0.98 -0.01 -0.38 -0.04 0.95 -0.47 1j2vA1 GLY 52 H -0.14 0.46 0.14 -0.55 8.43 8.34 1j2vA1 GLY 52 HA2 0.05 0.06 0.76 -0.51 4.01 4.38 1j2vA1 GLY 52 HA3 0.42 0.05 0.32 -0.51 4.01 4.28 1j2vA1 ALA 53 H -0.03 0.72 0.45 -0.55 8.40 8.99 1j2vA1 ALA 53 HA 0.18 0.25 1.05 -0.75 4.34 5.06 1j2vA1 ALA 53 HB3 0.26 -0.01 -0.06 -0.04 1.41 1.56 1j2vA1 ILE 54 H 0.18 0.52 0.25 -0.55 8.25 8.65 1j2vA1 ILE 54 HA 0.25 0.19 0.99 -0.75 4.18 4.86 1j2vA1 ILE 54 HB 0.13 -0.07 0.26 -0.04 1.89 2.16 1j2vA1 ILE 54 HG12 0.13 0.01 -0.08 -0.04 1.49 1.51 1j2vA1 ILE 54 HG13 0.18 0.03 -0.14 -0.04 1.21 1.24 1j2vA1 ILE 54 HG23 0.11 0.00 -0.12 -0.04 0.93 0.87 1j2vA1 ILE 54 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 1j2vA1 LEU 55 H 0.17 0.80 0.32 -0.55 8.37 9.11 1j2vA1 LEU 55 HA 0.15 0.24 0.94 -0.75 4.35 4.92 1j2vA1 LEU 55 HB2 0.15 -0.07 0.08 -0.04 1.64 1.76 1j2vA1 LEU 55 HB3 0.13 0.05 -0.01 -0.04 1.64 1.77 1j2vA1 LEU 55 HG 0.15 0.03 -0.10 -0.04 1.64 1.68 1j2vA1 LEU 55 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 1j2vA1 LEU 55 HD23 0.15 0.00 -0.17 -0.04 0.89 0.83 1j2vA1 LYS 56 H 0.15 0.56 0.32 -0.55 8.42 8.89 1j2vA1 LYS 56 HA 0.14 0.34 1.13 -0.75 4.32 5.18 1j2vA1 LYS 56 HB2 0.24 -0.12 0.16 -0.04 1.87 2.12 1j2vA1 LYS 56 HB3 0.22 0.04 0.06 -0.04 1.79 2.07 1j2vA1 LYS 56 HG2 0.16 0.04 -0.30 -0.04 1.46 1.31 1j2vA1 LYS 56 HG3 0.17 0.06 -0.35 -0.04 1.46 1.31 1j2vA1 LYS 56 HD2 0.30 -0.04 -0.09 -0.04 1.69 1.81 1j2vA1 LYS 56 HD3 0.25 -0.02 -0.08 -0.04 1.68 1.78 1j2vA1 LYS 56 HE2 0.11 -0.02 -0.12 -0.04 2.99 2.92 1j2vA1 LYS 56 HE3 0.14 0.06 -0.19 -0.04 2.99 2.96 1j2vA1 THR 57 H 0.11 0.52 0.16 -0.55 8.28 8.53 1j2vA1 THR 57 HA 0.04 0.09 0.60 -0.75 4.39 4.36 1j2vA1 THR 57 HB 0.06 0.01 -0.17 -0.04 4.32 4.18 1j2vA1 THR 57 HG23 0.10 0.05 -0.20 -0.04 1.22 1.12 1j2vA1 ARG 58 H 0.03 0.20 0.13 -0.55 8.46 8.26 1j2vA1 ARG 58 HA 0.04 0.16 0.59 -0.75 4.34 4.38 1j2vA1 ARG 58 HB2 0.03 -0.11 0.02 -0.04 1.90 1.80 1j2vA1 ARG 58 HB3 0.02 -0.09 0.08 -0.04 1.80 1.78 1j2vA1 ARG 58 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 1j2vA1 ARG 58 HG3 -0.02 0.15 0.07 -0.04 1.67 1.83 1j2vA1 ARG 58 HD2 -0.00 -0.13 0.04 -0.04 3.22 3.09 1j2vA1 ARG 58 HD3 -0.04 0.07 0.05 -0.04 3.22 3.26 1j2vA1 GLU 59 H 0.05 0.18 0.20 -0.55 8.60 8.49 1j2vA1 GLU 59 HA 0.11 0.12 0.35 -0.75 4.29 4.12 1j2vA1 GLU 59 HB2 0.05 0.01 -0.00 -0.04 2.09 2.11 1j2vA1 GLU 59 HB3 0.03 0.04 0.12 -0.04 1.99 2.15 1j2vA1 GLU 59 HG2 0.04 -0.10 0.25 -0.04 2.34 2.50 1j2vA1 GLU 59 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1j2vA1 ASP 60 H 0.05 0.10 -0.11 -0.55 8.40 7.90 1j2vA1 ASP 60 HA 0.08 0.06 0.31 -0.75 4.63 4.33 1j2vA1 ASP 60 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 1j2vA1 ASP 60 HB3 0.04 -0.02 0.10 -0.04 2.70 2.77 1j2vA1 LEU 61 H 0.08 0.29 -0.68 -0.55 8.37 7.51 1j2vA1 LEU 61 HA 0.02 0.11 0.56 -0.75 4.35 4.29 1j2vA1 LEU 61 HB2 0.06 0.14 0.01 -0.04 1.64 1.81 1j2vA1 LEU 61 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 1j2vA1 LEU 61 HG 0.02 -0.15 -0.06 -0.04 1.64 1.41 1j2vA1 LEU 61 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1j2vA1 LEU 61 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.78 1j2vA1 TRP 62 H 0.26 0.49 -0.18 -0.55 7.97 7.99 1j2vA1 TRP 62 HA 0.02 0.01 0.22 -0.75 4.62 4.12 1j2vA1 TRP 62 HB2 0.02 0.01 0.07 -0.04 3.23 3.28 1j2vA1 TRP 62 HB3 0.01 0.10 0.11 -0.04 3.23 3.41 1j2vA1 TRP 62 HD1 0.01 -0.02 -0.10 -0.04 7.22 7.07 1j2vA1 TRP 62 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 1j2vA1 TRP 62 HE3 0.02 0.03 -0.11 -0.04 7.59 7.49 1j2vA1 TRP 62 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 1j2vA1 TRP 62 HZ3 0.02 -0.00 -0.32 -0.04 7.13 6.79 1j2vA1 TRP 62 HH2 0.00 0.22 -0.17 -0.04 7.19 7.20 1j2vA1 GLU 63 H 0.02 0.19 -0.28 -0.55 8.60 7.99 1j2vA1 GLU 63 HA -0.52 0.05 0.42 -0.75 4.29 3.48 1j2vA1 GLU 63 HB2 -0.02 0.00 0.07 -0.04 2.09 2.11 1j2vA1 GLU 63 HB3 -0.01 0.07 0.10 -0.04 1.99 2.12 1j2vA1 GLU 63 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.28 1j2vA1 GLU 63 HG3 -0.08 0.02 -0.15 -0.04 2.34 2.09 1j2vA1 GLU 64 H -0.10 0.20 -0.02 -0.55 8.60 8.14 1j2vA1 GLU 64 HA -0.11 0.01 0.40 -0.75 4.29 3.85 1j2vA1 GLU 64 HB2 -0.05 0.02 0.04 -0.04 2.09 2.06 1j2vA1 GLU 64 HB3 -0.05 -0.03 0.10 -0.04 1.99 1.98 1j2vA1 GLU 64 HG2 -0.04 0.04 0.14 -0.04 2.34 2.44 1j2vA1 GLU 64 HG3 -0.05 0.06 -0.14 -0.04 2.34 2.17 1j2vA1 LEU 65 H -0.16 0.58 -0.33 -0.55 8.37 7.92 1j2vA1 LEU 65 HA -0.08 0.08 0.41 -0.75 4.35 4.01 1j2vA1 LEU 65 HB2 -0.03 0.04 -0.12 -0.04 1.64 1.49 1j2vA1 LEU 65 HB3 -0.13 0.06 -0.09 -0.04 1.64 1.45 1j2vA1 LEU 65 HG -0.05 -0.04 -0.36 -0.04 1.64 1.15 1j2vA1 LEU 65 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1j2vA1 LEU 65 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.74 1j2vA1 LYS 66 H -0.55 0.61 -0.09 -0.55 8.42 7.83 1j2vA1 LYS 66 HA -0.36 -0.03 0.33 -0.75 4.32 3.51 1j2vA1 LYS 66 HB2 -1.49 0.02 0.12 -0.04 1.87 0.48 1j2vA1 LYS 66 HB3 -0.66 0.16 0.20 -0.04 1.79 1.45 1j2vA1 LYS 66 HG2 -0.24 -0.01 -0.21 -0.04 1.46 0.96 1j2vA1 LYS 66 HG3 -0.30 -0.04 0.02 -0.04 1.46 1.10 1j2vA1 LYS 66 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 1j2vA1 LYS 66 HD3 -0.26 -0.02 -0.01 -0.04 1.68 1.36 1j2vA1 LYS 66 HE2 -0.47 0.08 0.04 -0.04 2.99 2.61 1j2vA1 LYS 66 HE3 -0.16 -0.01 -0.04 -0.04 2.99 2.74 1j2vA1 GLU 67 H -0.24 0.45 -0.24 -0.55 8.60 8.02 1j2vA1 GLU 67 HA -0.10 0.00 0.41 -0.75 4.29 3.85 1j2vA1 GLU 67 HB2 -0.11 0.12 0.17 -0.04 2.09 2.24 1j2vA1 GLU 67 HB3 -0.07 -0.03 -0.01 -0.04 1.99 1.85 1j2vA1 GLU 67 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1j2vA1 GLU 67 HG3 -0.14 0.07 0.03 -0.04 2.34 2.25 1j2vA1 ARG 68 H -0.09 0.66 -0.08 -0.55 8.46 8.40 1j2vA1 ARG 68 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1j2vA1 ARG 68 HB2 -0.04 0.11 0.15 -0.04 1.90 2.07 1j2vA1 ARG 68 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 1j2vA1 ARG 68 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.61 1j2vA1 ARG 68 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1j2vA1 ARG 68 HD2 -0.01 -0.05 0.12 -0.04 3.22 3.24 1j2vA1 ARG 68 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.16 1j2vA1 ILE 69 H -0.06 0.51 -0.34 -0.55 8.25 7.81 1j2vA1 ILE 69 HA 0.06 0.01 0.34 -0.75 4.18 3.84 1j2vA1 ILE 69 HB -0.05 0.11 0.05 -0.04 1.89 1.95 1j2vA1 ILE 69 HG12 0.08 -0.05 -0.09 -0.04 1.49 1.39 1j2vA1 ILE 69 HG13 -0.01 0.21 -0.04 -0.04 1.21 1.33 1j2vA1 ILE 69 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.74 1j2vA1 ILE 69 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.67 1j2vA1 LYS 70 H -0.04 0.49 -0.09 -0.55 8.42 8.23 1j2vA1 LYS 70 HA 0.00 0.00 0.41 -0.75 4.32 3.98 1j2vA1 LYS 70 HB2 -0.04 0.25 0.27 -0.04 1.87 2.32 1j2vA1 LYS 70 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1j2vA1 LYS 70 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 1j2vA1 LYS 70 HG3 -0.07 0.21 0.10 -0.04 1.46 1.65 1j2vA1 LYS 70 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1j2vA1 LYS 70 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1j2vA1 LYS 70 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1j2vA1 LYS 70 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 1j2vA1 GLU 71 H -0.00 0.39 -0.31 -0.55 8.60 8.13 1j2vA1 GLU 71 HA 0.02 0.02 0.31 -0.75 4.29 3.88 1j2vA1 GLU 71 HB2 0.00 0.17 0.05 -0.04 2.09 2.26 1j2vA1 GLU 71 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1j2vA1 GLU 71 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1j2vA1 GLU 71 HG3 -0.01 0.16 0.01 -0.04 2.34 2.46 1j2vA1 LEU 72 H 0.05 0.20 -0.33 -0.55 8.37 7.74 1j2vA1 LEU 72 HA 0.03 0.13 0.88 -0.75 4.35 4.64 1j2vA1 LEU 72 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 1j2vA1 LEU 72 HB3 0.03 -0.14 0.03 -0.04 1.64 1.52 1j2vA1 LEU 72 HG 0.02 0.28 -0.02 -0.04 1.64 1.87 1j2vA1 LEU 72 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 1j2vA1 LEU 72 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1j2vA1 HIS 73 H 0.16 0.77 0.06 -0.55 8.41 8.86 1j2vA1 HIS 73 HA 0.11 -0.04 0.45 -0.75 4.63 4.39 1j2vA1 HIS 73 HB2 0.01 0.19 0.12 -0.04 3.26 3.55 1j2vA1 HIS 73 HB3 0.03 0.19 0.08 -0.04 3.20 3.45 1j2vA1 HIS 73 HD2 -0.26 -0.01 -0.02 -0.04 6.97 6.64 1j2vA1 HIS 73 HE1 -0.39 -0.06 0.12 -0.04 7.75 7.37 1j2vA1 PRO 74 HA -0.03 0.11 0.48 -0.51 4.44 4.49 1j2vA1 PRO 74 HB2 -0.41 -0.07 0.11 -0.04 2.28 1.88 1j2vA1 PRO 74 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.93 1j2vA1 PRO 74 HG2 -0.23 -0.14 0.14 -0.04 2.03 1.75 1j2vA1 PRO 74 HG3 -0.13 0.04 0.11 -0.04 2.03 2.00 1j2vA1 PRO 74 HD2 -0.33 0.03 0.25 -0.04 3.68 3.58 1j2vA1 PRO 74 HD3 -0.10 0.53 0.15 -0.04 3.65 4.19 1j2vA1 TYR 75 H 0.31 0.05 -0.20 -0.55 8.29 7.90 1j2vA1 TYR 75 HA 0.08 0.02 0.47 -0.75 4.56 4.38 1j2vA1 TYR 75 HB2 0.34 0.02 -0.05 -0.04 3.06 3.33 1j2vA1 TYR 75 HB3 0.03 -0.05 -0.29 -0.04 2.98 2.63 1j2vA1 TYR 75 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1j2vA1 TYR 75 HE2 -0.12 -0.02 -0.15 -0.04 6.85 6.53 1j2vA1 ASP 76 H 0.20 0.07 0.13 -0.55 8.40 8.25 1j2vA1 ASP 76 HA 0.11 0.18 0.38 -0.75 4.63 4.55 1j2vA1 ASP 76 HB2 0.12 -0.00 0.13 -0.04 2.71 2.92 1j2vA1 ASP 76 HB3 0.13 -0.06 0.04 -0.04 2.70 2.77 1j2vA1 VAL 77 H 0.09 -0.05 -0.48 -0.55 8.24 7.26 1j2vA1 VAL 77 HA 0.02 0.31 0.63 -0.75 4.13 4.33 1j2vA1 VAL 77 HB 0.08 -0.13 -0.01 -0.04 2.12 2.01 1j2vA1 VAL 77 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1j2vA1 VAL 77 HG23 0.03 0.04 0.10 -0.04 0.95 1.08 1j2vA1 PRO 78 HA -0.36 -0.02 0.56 -0.51 4.44 4.10 1j2vA1 PRO 78 HB2 -0.29 0.00 -0.13 -0.04 2.28 1.82 1j2vA1 PRO 78 HB3 -1.04 0.01 0.04 -0.04 2.02 0.99 1j2vA1 PRO 78 HG2 -0.10 0.14 -0.04 -0.04 2.03 1.99 1j2vA1 PRO 78 HG3 -0.72 -0.09 0.01 -0.04 2.03 1.19 1j2vA1 PRO 78 HD2 -0.00 0.26 -0.22 -0.04 3.68 3.68 1j2vA1 PRO 78 HD3 0.11 0.09 -0.62 -0.04 3.65 3.19 1j2vA1 ALA 79 H -0.29 0.11 0.20 -0.55 8.40 7.87 1j2vA1 ALA 79 HA -0.07 0.16 0.72 -0.75 4.34 4.39 1j2vA1 ALA 79 HB3 -0.12 -0.02 0.11 -0.04 1.41 1.33 1j2vA1 ILE 80 H 0.01 0.27 -0.06 -0.55 8.25 7.92 1j2vA1 ILE 80 HA 0.02 0.18 0.71 -0.75 4.18 4.34 1j2vA1 ILE 80 HB 0.07 -0.01 0.12 -0.04 1.89 2.04 1j2vA1 ILE 80 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.21 1j2vA1 ILE 80 HG13 -0.11 -0.12 -0.71 -0.04 1.21 0.22 1j2vA1 ILE 80 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 1j2vA1 ILE 80 HD13 -0.10 0.02 -0.06 -0.04 0.88 0.70 1j2vA1 ILE 81 H 0.13 0.67 0.15 -0.55 8.25 8.64 1j2vA1 ILE 81 HA 0.11 0.13 0.95 -0.75 4.18 4.61 1j2vA1 ILE 81 HB 0.18 0.02 0.16 -0.04 1.89 2.21 1j2vA1 ILE 81 HG12 0.07 0.04 -0.07 -0.04 1.49 1.49 1j2vA1 ILE 81 HG13 0.07 -0.12 -0.32 -0.04 1.21 0.79 1j2vA1 ILE 81 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.79 1j2vA1 ILE 81 HD13 0.12 -0.00 -0.06 -0.04 0.88 0.90 1j2vA1 ARG 82 H -0.22 0.19 0.17 -0.55 8.46 8.05 1j2vA1 ARG 82 HA -0.07 0.39 1.10 -0.75 4.34 5.01 1j2vA1 ARG 82 HB2 -1.52 0.02 -0.03 -0.04 1.90 0.33 1j2vA1 ARG 82 HB3 -1.33 -0.02 0.14 -0.04 1.80 0.54 1j2vA1 ARG 82 HG2 -0.44 -0.08 -0.43 -0.04 1.67 0.68 1j2vA1 ARG 82 HG3 -0.31 0.05 -0.18 -0.04 1.67 1.19 1j2vA1 ARG 82 HD2 -1.07 0.01 -0.06 -0.04 3.22 2.06 1j2vA1 ARG 82 HD3 -1.55 -0.00 -0.04 -0.04 3.22 1.59 1j2vA1 ILE 83 H -0.04 0.95 0.34 -0.55 8.25 8.95 1j2vA1 ILE 83 HA -0.09 0.11 0.91 -0.75 4.18 4.36 1j2vA1 ILE 83 HB -0.01 -0.02 0.13 -0.04 1.89 1.96 1j2vA1 ILE 83 HG12 -0.02 -0.05 -0.48 -0.04 1.49 0.90 1j2vA1 ILE 83 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.03 1j2vA1 ILE 83 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.80 1j2vA1 ILE 83 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 1j2vA1 ASP 84 H -0.09 0.14 0.09 -0.55 8.40 8.00 1j2vA1 ASP 84 HA -0.03 0.05 0.51 -0.75 4.63 4.41 1j2vA1 ASP 84 HB2 -0.05 -0.01 0.03 -0.04 2.71 2.63 1j2vA1 ASP 84 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 1j2vA1 VAL 85 H 0.01 0.22 0.19 -0.55 8.24 8.12 1j2vA1 VAL 85 HA 0.01 0.13 0.80 -0.75 4.13 4.32 1j2vA1 VAL 85 HB 0.05 0.03 0.13 -0.04 2.12 2.29 1j2vA1 VAL 85 HG13 0.04 -0.11 -0.09 -0.04 0.97 0.77 1j2vA1 VAL 85 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 1j2vA1 ASP 86 H 0.00 0.19 0.14 -0.55 8.40 8.19 1j2vA1 ASP 86 HA 0.00 0.11 0.45 -0.75 4.63 4.43 1j2vA1 ASP 86 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 1j2vA1 ASP 86 HB3 -0.00 -0.00 0.12 -0.04 2.70 2.78 1j2vA1 ASP 87 H 0.02 0.14 -0.33 -0.55 8.40 7.68 1j2vA1 ASP 87 HA 0.03 0.06 0.33 -0.75 4.63 4.29 1j2vA1 ASP 87 HB2 0.01 0.07 -0.48 -0.04 2.71 2.27 1j2vA1 ASP 87 HB3 0.01 -0.06 -0.16 -0.04 2.70 2.45 1j2vA1 VAL 88 H 0.05 0.31 0.16 -0.55 8.24 8.21 1j2vA1 VAL 88 HA 0.04 0.12 0.69 -0.75 4.13 4.23 1j2vA1 VAL 88 HB 0.10 0.12 -0.23 -0.04 2.12 2.07 1j2vA1 VAL 88 HG13 0.12 0.00 -0.10 -0.04 0.97 0.95 1j2vA1 VAL 88 HG23 0.22 0.02 0.03 -0.04 0.95 1.18 1j2vA1 ASN 89 H 0.04 0.15 0.14 -0.55 8.53 8.32 1j2vA1 ASN 89 HA 0.04 0.13 0.51 -0.75 4.76 4.69 1j2vA1 ASN 89 HB2 0.02 0.05 0.03 -0.04 2.88 2.94 1j2vA1 ASN 89 HB3 0.00 0.07 0.11 -0.04 2.79 2.93 1j2vA1 ASN 89 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 1j2vA1 ASN 89 HD22 0.02 0.11 -0.15 -0.04 7.74 7.68 1j2vA1 GLU 90 H 0.05 0.20 0.16 -0.55 8.60 8.47 1j2vA1 GLU 90 HA 0.08 0.03 0.92 -0.75 4.29 4.57 1j2vA1 GLU 90 HB2 0.04 0.06 0.10 -0.04 2.09 2.25 1j2vA1 GLU 90 HB3 0.04 0.02 0.23 -0.04 1.99 2.24 1j2vA1 GLU 90 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 1j2vA1 GLU 90 HG3 0.04 0.02 0.07 -0.04 2.34 2.42 1j2vA1 ASP 91 H 0.13 0.31 0.33 -0.55 8.40 8.62 1j2vA1 ASP 91 HA 0.09 0.17 0.35 -0.75 4.63 4.48 1j2vA1 ASP 91 HB2 0.07 0.11 0.12 -0.04 2.71 2.98 1j2vA1 ASP 91 HB3 0.10 -0.10 0.01 -0.04 2.70 2.66 1j2vA1 TYR 92 H 0.23 0.22 0.08 -0.55 8.29 8.26 1j2vA1 TYR 92 HA 0.16 0.10 0.45 -0.75 4.56 4.52 1j2vA1 TYR 92 HB2 0.00 0.01 0.13 -0.04 3.06 3.16 1j2vA1 TYR 92 HB3 0.07 0.06 0.15 -0.04 2.98 3.21 1j2vA1 TYR 92 HD2 -0.09 -0.02 -0.04 -0.04 7.15 6.96 1j2vA1 TYR 92 HE2 -0.19 0.05 -0.06 -0.04 6.85 6.61 1j2vA1 LEU 93 H 0.21 0.29 -0.08 -0.55 8.37 8.24 1j2vA1 LEU 93 HA 0.04 0.13 0.43 -0.75 4.35 4.19 1j2vA1 LEU 93 HB2 0.14 0.02 0.01 -0.04 1.64 1.78 1j2vA1 LEU 93 HB3 0.10 -0.00 -0.02 -0.04 1.64 1.68 1j2vA1 LEU 93 HG 0.04 0.01 -0.14 -0.04 1.64 1.50 1j2vA1 LEU 93 HD13 0.05 0.00 0.03 -0.04 0.93 0.97 1j2vA1 LEU 93 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 1j2vA1 LYS 94 H 0.11 0.39 -0.28 -0.55 8.42 8.09 1j2vA1 LYS 94 HA 0.02 0.09 0.52 -0.75 4.32 4.19 1j2vA1 LYS 94 HB2 0.09 0.18 0.14 -0.04 1.87 2.24 1j2vA1 LYS 94 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 1j2vA1 LYS 94 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.43 1j2vA1 LYS 94 HG3 0.07 -0.12 0.00 -0.04 1.46 1.37 1j2vA1 LYS 94 HD2 0.04 0.03 -0.00 -0.04 1.69 1.71 1j2vA1 LYS 94 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1j2vA1 LYS 94 HE2 0.07 -0.08 -0.02 -0.04 2.99 2.92 1j2vA1 LYS 94 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1j2vA1 TRP 95 H 0.23 0.29 -0.08 -0.55 7.97 7.86 1j2vA1 TRP 95 HA -0.05 0.06 0.41 -0.75 4.62 4.29 1j2vA1 TRP 95 HB2 -0.03 -0.05 0.05 -0.04 3.23 3.16 1j2vA1 TRP 95 HB3 -0.14 0.10 0.19 -0.04 3.23 3.34 1j2vA1 TRP 95 HD1 -0.01 -0.02 0.02 -0.04 7.22 7.16 1j2vA1 TRP 95 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.17 1j2vA1 TRP 95 HE3 -0.73 0.22 -0.06 -0.04 7.59 6.97 1j2vA1 TRP 95 HZ2 0.00 0.07 -0.05 -0.04 7.44 7.43 1j2vA1 TRP 95 HZ3 -0.39 -0.03 -0.09 -0.04 7.13 6.57 1j2vA1 TRP 95 HH2 -0.00 -0.00 -0.29 -0.04 7.19 6.86 1j2vA1 LEU 96 H -0.03 0.22 -0.29 -0.55 8.37 7.72 1j2vA1 LEU 96 HA -1.05 0.12 0.54 -0.75 4.35 3.20 1j2vA1 LEU 96 HB2 -0.10 -0.00 0.02 -0.04 1.64 1.52 1j2vA1 LEU 96 HB3 -0.09 0.01 0.08 -0.04 1.64 1.59 1j2vA1 LEU 96 HG -0.14 0.01 -0.02 -0.04 1.64 1.45 1j2vA1 LEU 96 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1j2vA1 LEU 96 HD23 -0.06 -0.03 -0.40 -0.04 0.89 0.36 1j2vA1 ILE 97 H -0.13 0.34 -0.18 -0.55 8.25 7.73 1j2vA1 ILE 97 HA -0.10 0.03 0.45 -0.75 4.18 3.81 1j2vA1 ILE 97 HB -0.06 0.04 0.20 -0.04 1.89 2.03 1j2vA1 ILE 97 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.42 1j2vA1 ILE 97 HG13 -0.03 0.26 0.16 -0.04 1.21 1.56 1j2vA1 ILE 97 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1j2vA1 ILE 97 HD13 -0.00 -0.04 0.01 -0.04 0.88 0.80 1j2vA1 GLU 98 H -0.20 0.35 -0.24 -0.55 8.60 7.97 1j2vA1 GLU 98 HA -0.12 0.03 0.40 -0.75 4.29 3.85 1j2vA1 GLU 98 HB2 -0.09 -0.08 0.08 -0.04 2.09 1.95 1j2vA1 GLU 98 HB3 -0.21 0.06 0.13 -0.04 1.99 1.92 1j2vA1 GLU 98 HG2 -0.13 -0.07 -0.06 -0.04 2.34 2.04 1j2vA1 GLU 98 HG3 -0.19 0.12 -0.59 -0.04 2.34 1.64 1j2vA1 GLU 99 H -0.52 0.19 -0.36 -0.55 8.60 7.36 1j2vA1 GLU 99 HA -0.26 0.04 0.44 -0.75 4.29 3.74 1j2vA1 GLU 99 HB2 -0.88 -0.03 0.15 -0.04 2.09 1.29 1j2vA1 GLU 99 HB3 -0.42 0.04 0.16 -0.04 1.99 1.73 1j2vA1 GLU 99 HG2 -1.18 0.24 0.15 -0.04 2.34 1.51 1j2vA1 GLU 99 HG3 -1.19 -0.10 0.06 -0.04 2.34 1.06 1j2vA1 THR 100 H -0.20 0.24 -0.53 -0.55 8.28 7.24 1j2vA1 THR 100 HA -0.10 0.33 1.02 -0.75 4.39 4.88 1j2vA1 THR 100 HB -0.06 0.01 0.10 -0.04 4.32 4.33 1j2vA1 THR 100 HG23 -0.10 -0.02 -0.16 -0.04 1.22 0.89 1j2vA1 LYS 101 H -0.05 0.48 0.27 -0.55 8.42 8.56 1j2vA1 LYS 101 HA -0.04 -0.06 0.35 -0.75 4.32 3.82 1j2vA1 LYS 101 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.82 1j2vA1 LYS 101 HB3 -0.03 0.20 0.27 -0.04 1.79 2.18 1j2vA1 LYS 101 HG2 -0.03 0.12 0.09 -0.04 1.46 1.61 1j2vA1 LYS 101 HG3 -0.03 -0.12 -0.03 -0.04 1.46 1.25 1j2vA1 LYS 101 HD2 -0.02 -0.13 -0.07 -0.04 1.69 1.43 1j2vA1 LYS 101 HD3 -0.02 0.04 -0.16 -0.04 1.68 1.50 1j2vA1 LYS 101 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1j2vA1 LYS 101 HE3 -0.02 0.11 0.03 -0.04 2.99 3.07 1j2vA1 LYS 102 H -0.03 0.05 0.10 -0.55 8.42 7.99 1j2vA1 LYS 102 HA -0.03 0.27 0.73 -0.75 4.32 4.54 1j2vA1 LYS 102 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 1j2vA1 LYS 102 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.76 1j2vA1 LYS 102 HG2 -0.04 0.06 -0.03 -0.04 1.46 1.41 1j2vA1 LYS 102 HG3 -0.04 0.12 -0.08 -0.04 1.46 1.41 1j2vA1 LYS 102 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1j2vA1 LYS 102 HD3 -0.02 -0.08 0.01 -0.04 1.68 1.55 1j2vA1 LYS 102 HE2 -0.03 -0.09 0.00 -0.04 2.99 2.83 1j2vA1 LYS 102 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86