============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 13 1.000 30.283 84.807 4.057 -99.200 -91.000 PHE 19 1.000 27.870 78.979 -6.848 -99.200 -91.000 TYR 31 0.840 23.973 76.942 2.158 -99.200 -91.000 PHE 36 1.000 27.898 87.469 12.362 -99.200 -91.000 TYR 38 0.840 27.957 76.427 15.492 -99.200 -91.000 TRP 41 1.040 31.004 77.002 19.929 -99.200 -91.000 TRP6 41 1.020 33.223 77.382 20.682 -99.200 -91.000 TRP 47 1.040 33.600 90.504 19.648 -99.200 -91.000 TRP6 47 1.020 33.606 88.170 19.308 -99.200 -91.000 PHE 65 1.000 29.638 80.401 2.668 -99.200 -91.000 PHE 68 1.000 28.151 75.980 -2.381 -99.200 -91.000 HIS 70 0.900 30.878 68.532 3.665 -99.200 -91.000 TYR 80 0.840 36.687 60.899 9.080 -99.200 -91.000 PHE 88 1.000 39.983 77.123 23.901 -99.200 -91.000 HIS 90 0.900 39.331 86.004 19.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jvoE1 ALA 2 HA 0.11 -0.02 0.16 -0.75 4.34 3.84 3jvoE1 ALA 2 HB3 0.09 -0.01 -0.00 -0.04 1.41 1.45 3jvoE1 ILE 3 H 0.23 0.14 0.04 -0.55 8.25 8.11 3jvoE1 ILE 3 HA 0.07 0.09 0.69 -0.75 4.18 4.28 3jvoE1 ILE 3 HB 0.43 0.04 -0.07 -0.04 1.89 2.25 3jvoE1 ILE 3 HG12 0.11 -0.14 -0.29 -0.04 1.49 1.13 3jvoE1 ILE 3 HG13 0.16 0.08 -0.26 -0.04 1.21 1.14 3jvoE1 ILE 3 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 3jvoE1 ILE 3 HD13 0.24 0.02 -0.46 -0.04 0.88 0.63 3jvoE1 ASP 4 H -0.03 0.14 0.11 -0.55 8.40 8.07 3jvoE1 ASP 4 HA -0.07 0.16 0.70 -0.75 4.63 4.66 3jvoE1 ASP 4 HB2 -0.03 0.14 0.09 -0.04 2.71 2.87 3jvoE1 ASP 4 HB3 -0.06 -0.07 0.17 -0.04 2.70 2.71 3jvoE1 VAL 5 H -0.28 0.28 0.11 -0.55 8.24 7.80 3jvoE1 VAL 5 HA -0.95 0.11 0.30 -0.75 4.13 2.83 3jvoE1 VAL 5 HB -0.43 0.10 0.07 -0.04 2.12 1.82 3jvoE1 VAL 5 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.65 3jvoE1 VAL 5 HG23 0.03 0.05 -0.06 -0.04 0.95 0.92 3jvoE1 LEU 6 H -0.11 0.05 -0.34 -0.55 8.37 7.43 3jvoE1 LEU 6 HA 0.04 0.45 0.39 -0.75 4.35 4.48 3jvoE1 LEU 6 HB2 -0.04 -0.00 -0.02 -0.04 1.64 1.54 3jvoE1 LEU 6 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.58 3jvoE1 LEU 6 HG -0.06 -0.02 0.01 -0.04 1.64 1.52 3jvoE1 LEU 6 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 3jvoE1 LEU 6 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 3jvoE1 ASP 7 H -0.10 0.35 -0.31 -0.55 8.40 7.79 3jvoE1 ASP 7 HA -0.05 0.07 0.62 -0.75 4.63 4.52 3jvoE1 ASP 7 HB2 -0.08 0.18 0.11 -0.04 2.71 2.88 3jvoE1 ASP 7 HB3 -0.05 -0.06 0.07 -0.04 2.70 2.63 3jvoE1 VAL 8 H -0.14 0.32 -0.39 -0.55 8.24 7.47 3jvoE1 VAL 8 HA -0.09 0.11 0.62 -0.75 4.13 4.02 3jvoE1 VAL 8 HB -0.18 0.11 0.15 -0.04 2.12 2.16 3jvoE1 VAL 8 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 3jvoE1 VAL 8 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 3jvoE1 ILE 9 H -0.08 0.64 0.15 -0.55 8.25 8.41 3jvoE1 ILE 9 HA -0.20 0.09 0.74 -0.75 4.18 4.05 3jvoE1 ILE 9 HB -0.53 -0.00 0.06 -0.04 1.89 1.37 3jvoE1 ILE 9 HG12 -0.24 0.02 -0.07 -0.04 1.49 1.16 3jvoE1 ILE 9 HG13 -0.15 -0.06 -0.51 -0.04 1.21 0.45 3jvoE1 ILE 9 HG23 -0.87 0.02 -0.13 -0.04 0.93 -0.09 3jvoE1 ILE 9 HD13 -0.18 -0.02 -0.04 -0.04 0.88 0.61 3jvoE1 SER 10 H -0.14 0.10 0.05 -0.55 8.46 7.93 3jvoE1 SER 10 HA -0.02 0.27 0.42 -0.75 4.49 4.41 3jvoE1 SER 10 HB2 -0.03 -0.08 0.15 -0.04 3.95 3.96 3jvoE1 SER 10 HB3 -0.05 0.16 0.11 -0.04 3.93 4.11 3jvoE1 LEU 11 H 0.03 0.18 0.20 -0.55 8.37 8.23 3jvoE1 LEU 11 HA 0.19 0.16 0.50 -0.75 4.35 4.44 3jvoE1 LEU 11 HB2 0.03 0.04 0.16 -0.04 1.64 1.82 3jvoE1 LEU 11 HB3 0.03 -0.02 0.09 -0.04 1.64 1.70 3jvoE1 LEU 11 HG 0.06 0.00 -0.10 -0.04 1.64 1.56 3jvoE1 LEU 11 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3jvoE1 LEU 11 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 3jvoE1 SER 12 H 0.01 0.08 -0.08 -0.55 8.46 7.92 3jvoE1 SER 12 HA 0.02 0.13 0.46 -0.75 4.49 4.35 3jvoE1 SER 12 HB2 0.00 0.05 0.08 -0.04 3.95 4.03 3jvoE1 SER 12 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 3jvoE1 LEU 13 H -0.08 0.06 -0.32 -0.55 8.37 7.48 3jvoE1 LEU 13 HA -0.09 0.07 0.47 -0.75 4.35 4.04 3jvoE1 LEU 13 HB2 -0.19 -0.09 0.08 -0.04 1.64 1.39 3jvoE1 LEU 13 HB3 -0.34 0.10 -0.11 -0.04 1.64 1.25 3jvoE1 LEU 13 HG -0.16 0.05 -0.00 -0.04 1.64 1.49 3jvoE1 LEU 13 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.79 3jvoE1 LEU 13 HD23 -0.14 -0.00 0.03 -0.04 0.89 0.74 3jvoE1 PHE 14 H -0.10 0.39 -0.26 -0.55 8.34 7.82 3jvoE1 PHE 14 HA -0.36 0.05 0.40 -0.75 4.62 3.97 3jvoE1 PHE 14 HB2 -0.26 0.05 0.17 -0.04 3.15 3.06 3jvoE1 PHE 14 HB3 -0.68 0.00 -0.05 -0.04 3.06 2.30 3jvoE1 PHE 14 HD2 -1.00 -0.00 -0.12 -0.04 7.28 6.12 3jvoE1 PHE 14 HE2 -0.23 0.09 -0.13 -0.04 7.38 7.08 3jvoE1 PHE 14 HZ -0.12 0.00 -0.06 -0.04 7.32 7.10 3jvoE1 LYS 15 H 0.08 0.45 -0.15 -0.55 8.42 8.25 3jvoE1 LYS 15 HA 0.14 0.03 0.39 -0.75 4.32 4.12 3jvoE1 LYS 15 HB2 0.08 0.02 0.13 -0.04 1.87 2.06 3jvoE1 LYS 15 HB3 0.15 0.29 0.07 -0.04 1.79 2.26 3jvoE1 LYS 15 HG2 0.18 -0.06 -0.03 -0.04 1.46 1.51 3jvoE1 LYS 15 HG3 0.11 0.07 -0.01 -0.04 1.46 1.59 3jvoE1 LYS 15 HD2 0.17 0.19 -0.05 -0.04 1.69 1.95 3jvoE1 LYS 15 HD3 0.28 -0.07 -0.07 -0.04 1.68 1.78 3jvoE1 LYS 15 HE2 0.09 -0.10 -0.10 -0.04 2.99 2.83 3jvoE1 LYS 15 HE3 0.07 -0.04 -0.09 -0.04 2.99 2.89 3jvoE1 GLN 16 H 0.02 0.45 -0.16 -0.55 8.47 8.23 3jvoE1 GLN 16 HA 0.02 0.00 0.58 -0.75 4.36 4.22 3jvoE1 GLN 16 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 3jvoE1 GLN 16 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.97 3jvoE1 GLN 16 HG2 -0.00 -0.04 0.00 -0.04 2.40 2.32 3jvoE1 GLN 16 HG3 -0.00 0.23 0.07 -0.04 2.39 2.66 3jvoE1 GLN 16 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 3jvoE1 GLN 16 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 3jvoE1 GLN 17 H 0.02 0.51 -0.18 -0.55 8.47 8.28 3jvoE1 GLN 17 HA 0.03 -0.01 0.40 -0.75 4.36 4.02 3jvoE1 GLN 17 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 3jvoE1 GLN 17 HB3 0.22 0.23 0.15 -0.04 2.02 2.58 3jvoE1 GLN 17 HG2 0.31 0.07 -0.02 -0.04 2.40 2.72 3jvoE1 GLN 17 HG3 0.15 0.02 -0.31 -0.04 2.39 2.21 3jvoE1 GLN 17 HE21 0.05 -0.06 -0.10 -0.04 6.97 6.82 3jvoE1 GLN 17 HE22 0.10 0.09 -0.19 -0.04 7.69 7.65 3jvoE1 ILE 18 H 0.10 0.28 -0.32 -0.55 8.25 7.77 3jvoE1 ILE 18 HA 0.01 0.18 0.74 -0.75 4.18 4.35 3jvoE1 ILE 18 HB -0.43 -0.03 0.09 -0.04 1.89 1.48 3jvoE1 ILE 18 HG12 0.14 0.22 0.07 -0.04 1.49 1.87 3jvoE1 ILE 18 HG13 -0.08 0.03 -0.07 -0.04 1.21 1.05 3jvoE1 ILE 18 HG23 -0.18 0.01 -0.05 -0.04 0.93 0.67 3jvoE1 ILE 18 HD13 -1.14 -0.03 -0.05 -0.04 0.88 -0.38 3jvoE1 GLU 19 H 0.04 0.33 -0.58 -0.55 8.60 7.84 3jvoE1 GLU 19 HA 0.03 -0.01 0.31 -0.75 4.29 3.87 3jvoE1 GLU 19 HB2 0.05 0.11 -0.12 -0.04 2.09 2.08 3jvoE1 GLU 19 HB3 0.03 -0.11 0.17 -0.04 1.99 2.04 3jvoE1 GLU 19 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 3jvoE1 GLU 19 HG3 0.03 0.17 -0.13 -0.04 2.34 2.37 3jvoE1 PHE 20 H 0.13 0.74 -0.06 -0.55 8.34 8.59 3jvoE1 PHE 20 HA -0.01 0.08 0.83 -0.75 4.62 4.77 3jvoE1 PHE 20 HB2 -0.27 0.13 -0.08 -0.04 3.15 2.89 3jvoE1 PHE 20 HB3 -0.09 -0.04 0.11 -0.04 3.06 3.00 3jvoE1 PHE 20 HD2 0.08 0.11 -0.07 -0.04 7.28 7.35 3jvoE1 PHE 20 HE2 0.15 -0.06 -0.10 -0.04 7.38 7.32 3jvoE1 PHE 20 HZ 0.12 -0.04 -0.07 -0.04 7.32 7.29 3jvoE1 GLU 21 H -0.39 0.14 0.14 -0.55 8.60 7.94 3jvoE1 GLU 21 HA -0.10 0.16 0.47 -0.75 4.29 4.07 3jvoE1 GLU 21 HB2 -0.18 -0.03 0.05 -0.04 2.09 1.89 3jvoE1 GLU 21 HB3 -0.10 -0.02 0.04 -0.04 1.99 1.87 3jvoE1 GLU 21 HG2 -0.07 0.06 -0.19 -0.04 2.34 2.09 3jvoE1 GLU 21 HG3 -0.07 0.01 -0.02 -0.04 2.34 2.22 3jvoE1 GLU 22 H -0.99 0.02 -0.04 -0.55 8.60 7.04 3jvoE1 GLU 22 HA -0.16 0.11 0.39 -0.75 4.29 3.87 3jvoE1 GLU 22 HB2 -0.86 0.05 0.05 -0.04 2.09 1.29 3jvoE1 GLU 22 HB3 -0.06 -0.20 0.04 -0.04 1.99 1.74 3jvoE1 GLU 22 HG2 -0.12 0.05 0.02 -0.04 2.34 2.26 3jvoE1 GLU 22 HG3 -0.12 0.02 0.04 -0.04 2.34 2.24 3jvoE1 ASP 23 H 0.00 0.14 0.16 -0.55 8.40 8.15 3jvoE1 ASP 23 HA 0.09 0.26 0.88 -0.75 4.63 5.10 3jvoE1 ASP 23 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 3jvoE1 ASP 23 HB3 0.03 0.00 0.08 -0.04 2.70 2.77 3jvoE1 ASP 24 H 0.12 0.11 -0.08 -0.55 8.40 8.00 3jvoE1 ASP 24 HA 0.06 0.22 0.74 -0.75 4.63 4.90 3jvoE1 ASP 24 HB2 0.05 0.06 0.19 -0.04 2.71 2.97 3jvoE1 ASP 24 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 3jvoE1 ARG 25 H 0.19 0.17 -0.43 -0.55 8.46 7.84 3jvoE1 ARG 25 HA 0.05 0.21 0.83 -0.75 4.34 4.67 3jvoE1 ARG 25 HB2 0.22 0.06 -0.05 -0.04 1.90 2.08 3jvoE1 ARG 25 HB3 -0.00 -0.02 0.17 -0.04 1.80 1.90 3jvoE1 ARG 25 HG2 0.24 -0.09 -0.36 -0.04 1.67 1.43 3jvoE1 ARG 25 HG3 0.15 0.08 -0.06 -0.04 1.67 1.80 3jvoE1 ARG 25 HD2 0.01 -0.02 0.05 -0.04 3.22 3.21 3jvoE1 ARG 25 HD3 0.05 0.09 0.15 -0.04 3.22 3.47 3jvoE1 ASP 26 H 0.06 0.25 -0.11 -0.55 8.40 8.05 3jvoE1 ASP 26 HA 0.04 0.13 0.31 -0.75 4.63 4.36 3jvoE1 ASP 26 HB2 0.03 0.03 0.10 -0.04 2.71 2.82 3jvoE1 ASP 26 HB3 0.02 0.03 -0.01 -0.04 2.70 2.69 3jvoE1 GLU 27 H -0.01 0.11 -0.13 -0.55 8.60 8.02 3jvoE1 GLU 27 HA -0.04 0.11 0.43 -0.75 4.29 4.04 3jvoE1 GLU 27 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 3jvoE1 GLU 27 HB3 -0.04 0.06 -0.04 -0.04 1.99 1.92 3jvoE1 GLU 27 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 3jvoE1 GLU 27 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 3jvoE1 LEU 28 H -0.07 0.06 -0.23 -0.55 8.37 7.58 3jvoE1 LEU 28 HA -0.26 0.09 0.42 -0.75 4.35 3.85 3jvoE1 LEU 28 HB2 -0.14 -0.03 0.09 -0.04 1.64 1.53 3jvoE1 LEU 28 HB3 -0.13 0.05 0.12 -0.04 1.64 1.64 3jvoE1 LEU 28 HG -0.80 0.05 -0.17 -0.04 1.64 0.68 3jvoE1 LEU 28 HD13 -0.29 0.00 0.02 -0.04 0.93 0.62 3jvoE1 LEU 28 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.79 3jvoE1 ILE 29 H -0.07 0.57 -0.06 -0.55 8.25 8.14 3jvoE1 ILE 29 HA 0.14 0.11 0.36 -0.75 4.18 4.03 3jvoE1 ILE 29 HB 0.03 0.01 0.11 -0.04 1.89 2.00 3jvoE1 ILE 29 HG12 0.08 0.07 -0.00 -0.04 1.49 1.59 3jvoE1 ILE 29 HG13 -0.02 -0.01 0.06 -0.04 1.21 1.20 3jvoE1 ILE 29 HG23 0.17 0.00 -0.16 -0.04 0.93 0.90 3jvoE1 ILE 29 HD13 -0.14 -0.03 -0.11 -0.04 0.88 0.56 3jvoE1 THR 30 H -0.06 0.48 -0.27 -0.55 8.28 7.88 3jvoE1 THR 30 HA -0.14 -0.03 0.42 -0.75 4.39 3.89 3jvoE1 THR 30 HB -0.06 0.11 0.16 -0.04 4.32 4.50 3jvoE1 THR 30 HG23 -0.06 -0.03 -0.02 -0.04 1.22 1.07 3jvoE1 LEU 31 H -0.13 0.48 -0.19 -0.55 8.37 7.98 3jvoE1 LEU 31 HA -0.03 -0.03 0.48 -0.75 4.35 4.02 3jvoE1 LEU 31 HB2 -0.10 -0.01 0.15 -0.04 1.64 1.64 3jvoE1 LEU 31 HB3 -0.25 0.17 0.21 -0.04 1.64 1.73 3jvoE1 LEU 31 HG -0.03 0.04 -0.12 -0.04 1.64 1.49 3jvoE1 LEU 31 HD13 0.01 -0.03 0.07 -0.04 0.93 0.94 3jvoE1 LEU 31 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.77 3jvoE1 TYR 32 H -0.14 0.54 -0.05 -0.55 8.29 8.08 3jvoE1 TYR 32 HA 0.03 0.03 0.49 -0.75 4.56 4.35 3jvoE1 TYR 32 HB2 0.16 0.08 0.17 -0.04 3.06 3.43 3jvoE1 TYR 32 HB3 -0.05 0.11 0.06 -0.04 2.98 3.07 3jvoE1 TYR 32 HD2 -0.00 -0.06 -0.02 -0.04 7.15 7.03 3jvoE1 TYR 32 HE2 -0.07 -0.04 -0.04 -0.04 6.85 6.66 3jvoE1 ALA 33 H 0.04 0.51 -0.13 -0.55 8.40 8.28 3jvoE1 ALA 33 HA -0.18 0.05 0.44 -0.75 4.34 3.90 3jvoE1 ALA 33 HB3 -1.01 0.01 0.09 -0.04 1.41 0.45 3jvoE1 GLN 34 H -0.03 0.62 -0.04 -0.55 8.47 8.47 3jvoE1 GLN 34 HA 0.09 -0.07 0.43 -0.75 4.36 4.06 3jvoE1 GLN 34 HB2 0.03 0.13 0.21 -0.04 2.15 2.48 3jvoE1 GLN 34 HB3 0.07 -0.01 0.03 -0.04 2.02 2.06 3jvoE1 GLN 34 HG2 0.00 -0.11 0.08 -0.04 2.40 2.34 3jvoE1 GLN 34 HG3 -0.04 0.04 0.10 -0.04 2.39 2.45 3jvoE1 GLN 34 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3jvoE1 GLN 34 HE22 -0.02 -0.09 0.01 -0.04 7.69 7.56 3jvoE1 ALA 35 H 0.11 0.63 -0.10 -0.55 8.40 8.49 3jvoE1 ALA 35 HA 0.13 -0.01 0.53 -0.75 4.34 4.24 3jvoE1 ALA 35 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 3jvoE1 ALA 36 H 0.18 0.67 -0.09 -0.55 8.40 8.61 3jvoE1 ALA 36 HA 0.18 0.02 0.43 -0.75 4.34 4.21 3jvoE1 ALA 36 HB3 0.24 0.03 0.07 -0.04 1.41 1.71 3jvoE1 PHE 37 H 0.31 0.61 -0.07 -0.55 8.34 8.64 3jvoE1 PHE 37 HA 0.13 -0.01 0.49 -0.75 4.62 4.48 3jvoE1 PHE 37 HB2 0.11 0.01 0.13 -0.04 3.15 3.35 3jvoE1 PHE 37 HB3 0.08 0.05 0.18 -0.04 3.06 3.33 3jvoE1 PHE 37 HD2 0.08 0.02 -0.05 -0.04 7.28 7.29 3jvoE1 PHE 37 HE2 0.03 0.02 -0.08 -0.04 7.38 7.30 3jvoE1 PHE 37 HZ 0.05 -0.02 -0.17 -0.04 7.32 7.14 3jvoE1 ASP 38 H 0.25 0.58 -0.05 -0.55 8.40 8.63 3jvoE1 ASP 38 HA 0.04 -0.01 0.42 -0.75 4.63 4.33 3jvoE1 ASP 38 HB2 0.15 0.02 0.18 -0.04 2.71 3.02 3jvoE1 ASP 38 HB3 0.15 0.09 0.19 -0.04 2.70 3.09 3jvoE1 TYR 39 H 0.24 0.48 -0.23 -0.55 8.29 8.23 3jvoE1 TYR 39 HA 0.09 -0.02 0.36 -0.75 4.56 4.23 3jvoE1 TYR 39 HB2 0.08 -0.01 0.10 -0.04 3.06 3.18 3jvoE1 TYR 39 HB3 0.07 0.09 0.15 -0.04 2.98 3.25 3jvoE1 TYR 39 HD2 0.05 0.02 -0.10 -0.04 7.15 7.07 3jvoE1 TYR 39 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 3jvoE1 CYS 40 H 0.16 0.54 -0.15 -0.55 8.50 8.51 3jvoE1 CYS 40 HA 0.02 0.01 0.27 -0.75 4.58 4.13 3jvoE1 CYS 40 HB2 0.07 0.07 0.15 -0.04 2.97 3.22 3jvoE1 CYS 40 HB3 0.08 -0.08 0.10 -0.04 2.97 3.02 3jvoE1 ARG 42 HA -0.04 -0.13 0.33 -0.75 4.34 3.75 3jvoE1 ARG 42 HB2 -0.02 0.23 0.16 -0.04 1.90 2.23 3jvoE1 ARG 42 HB3 -0.04 -0.04 -0.07 -0.04 1.80 1.61 3jvoE1 ARG 42 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 3jvoE1 ARG 42 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.62 3jvoE1 ARG 42 HD2 -0.00 0.04 0.12 -0.04 3.22 3.33 3jvoE1 ARG 42 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 3jvoE1 TRP 43 H 0.04 0.55 -1.11 -0.55 7.97 6.90 3jvoE1 TRP 43 HA -0.17 -0.03 0.42 -0.75 4.62 4.10 3jvoE1 TRP 43 HB2 -0.55 0.20 0.12 -0.04 3.23 2.96 3jvoE1 TRP 43 HB3 -0.15 0.04 0.14 -0.04 3.23 3.22 3jvoE1 TRP 43 HD1 -0.28 -0.02 -0.00 -0.04 7.22 6.88 3jvoE1 TRP 43 HE1 0.06 -0.08 0.00 -0.04 10.20 10.14 3jvoE1 TRP 43 HE3 0.02 0.04 -0.31 -0.04 7.59 7.30 3jvoE1 TRP 43 HZ2 0.11 -0.08 0.02 -0.04 7.44 7.44 3jvoE1 TRP 43 HZ3 0.07 -0.01 0.08 -0.04 7.13 7.23 3jvoE1 TRP 43 HH2 0.21 -0.02 0.06 -0.04 7.19 7.40 3jvoE1 CYS 44 H 0.24 0.59 0.32 -0.55 8.50 9.10 3jvoE1 CYS 44 HA 0.19 0.03 0.52 -0.75 4.58 4.57 3jvoE1 CYS 44 HB2 0.29 -0.01 0.07 -0.04 2.97 3.28 3jvoE1 CYS 44 HB3 0.15 0.05 0.01 -0.04 2.97 3.13 3jvoE1 ASP 45 H -0.04 0.14 -0.25 -0.55 8.40 7.69 3jvoE1 ASP 45 HA -0.12 0.01 0.24 -0.75 4.63 4.00 3jvoE1 ASP 45 HB2 -0.18 0.22 -0.17 -0.04 2.71 2.54 3jvoE1 ASP 45 HB3 -0.19 0.10 0.05 -0.04 2.70 2.62 3jvoE1 GLU 46 H -0.31 0.11 -0.18 -0.55 8.60 7.68 3jvoE1 GLU 46 HA -0.43 0.22 0.91 -0.75 4.29 4.23 3jvoE1 GLU 46 HB2 -0.99 0.19 -0.08 -0.04 2.09 1.17 3jvoE1 GLU 46 HB3 -2.06 -0.02 0.09 -0.04 1.99 -0.04 3jvoE1 GLU 46 HG2 -1.75 0.07 -0.02 -0.04 2.34 0.60 3jvoE1 GLU 46 HG3 -1.71 -0.20 -0.09 -0.04 2.34 0.30 3jvoE1 PRO 47 HA -0.08 0.16 0.42 -0.51 4.44 4.43 3jvoE1 PRO 47 HB2 -0.07 0.01 -0.02 -0.04 2.28 2.17 3jvoE1 PRO 47 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 3jvoE1 PRO 47 HG2 -0.12 -0.02 0.02 -0.04 2.03 1.86 3jvoE1 PRO 47 HG3 -0.10 0.05 0.04 -0.04 2.03 1.98 3jvoE1 PRO 47 HD2 -0.23 0.10 0.27 -0.04 3.68 3.78 3jvoE1 PRO 47 HD3 -0.17 0.27 -0.03 -0.04 3.65 3.67 3jvoE1 ALA 48 H -0.28 0.10 -0.31 -0.55 8.40 7.37 3jvoE1 ALA 48 HA -0.04 0.06 0.44 -0.75 4.34 4.05 3jvoE1 ALA 48 HB3 -0.15 0.00 0.02 -0.04 1.41 1.25 3jvoE1 TRP 49 H -0.14 0.38 -0.46 -0.55 7.97 7.20 3jvoE1 TRP 49 HA 0.01 0.01 0.66 -0.75 4.62 4.55 3jvoE1 TRP 49 HB2 0.01 0.10 0.09 -0.04 3.23 3.39 3jvoE1 TRP 49 HB3 0.03 -0.05 -0.14 -0.04 3.23 3.03 3jvoE1 TRP 49 HD1 0.00 -0.02 -0.21 -0.04 7.22 6.95 3jvoE1 TRP 49 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.11 3jvoE1 TRP 49 HE3 -0.04 0.02 -0.03 -0.04 7.59 7.50 3jvoE1 TRP 49 HZ2 -0.06 -0.02 0.04 -0.04 7.44 7.36 3jvoE1 TRP 49 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 3jvoE1 TRP 49 HH2 0.02 0.03 0.01 -0.04 7.19 7.21 3jvoE1 LYS 50 H 0.18 0.10 0.18 -0.55 8.42 8.32 3jvoE1 LYS 50 HA 0.11 0.25 0.66 -0.75 4.32 4.59 3jvoE1 LYS 50 HB2 0.08 -0.06 0.05 -0.04 1.87 1.90 3jvoE1 LYS 50 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 3jvoE1 LYS 50 HG2 0.05 0.08 -0.14 -0.04 1.46 1.42 3jvoE1 LYS 50 HG3 0.07 0.11 -0.24 -0.04 1.46 1.35 3jvoE1 LYS 50 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 3jvoE1 LYS 50 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 3jvoE1 LYS 50 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.87 3jvoE1 LYS 50 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 3jvoE1 VAL 51 H 0.10 0.05 0.10 -0.55 8.24 7.94 3jvoE1 VAL 51 HA 0.06 0.31 0.84 -0.75 4.13 4.59 3jvoE1 VAL 51 HB 0.03 -0.07 0.13 -0.04 2.12 2.16 3jvoE1 VAL 51 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 3jvoE1 VAL 51 HG23 0.03 -0.04 -0.04 -0.04 0.95 0.86 3jvoE1 ALA 52 H 0.02 0.19 0.09 -0.55 8.40 8.15 3jvoE1 ALA 52 HA 0.01 0.09 0.23 -0.75 4.34 3.92 3jvoE1 ALA 52 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 3jvoE1 ALA 53 H -0.01 -0.00 -0.35 -0.55 8.40 7.49 3jvoE1 ALA 53 HA -0.05 0.14 0.28 -0.75 4.34 3.96 3jvoE1 ALA 53 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.37 3jvoE1 ASP 54 H -0.01 0.43 -0.37 -0.55 8.40 7.90 3jvoE1 ASP 54 HA -0.03 0.06 0.43 -0.75 4.63 4.34 3jvoE1 ASP 54 HB2 0.09 0.17 0.06 -0.04 2.71 2.99 3jvoE1 ASP 54 HB3 0.22 0.02 0.05 -0.04 2.70 2.95 3jvoE1 ILE 55 H -0.20 0.38 -0.32 -0.55 8.25 7.55 3jvoE1 ILE 55 HA -1.16 0.09 0.36 -0.75 4.18 2.72 3jvoE1 ILE 55 HB -0.18 0.02 0.07 -0.04 1.89 1.76 3jvoE1 ILE 55 HG12 -0.06 0.09 -0.00 -0.04 1.49 1.47 3jvoE1 ILE 55 HG13 0.15 -0.07 -0.05 -0.04 1.21 1.20 3jvoE1 ILE 55 HG23 -0.33 0.01 -0.13 -0.04 0.93 0.44 3jvoE1 ILE 55 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 3jvoE1 PRO 56 HA -0.24 0.12 0.42 -0.51 4.44 4.23 3jvoE1 PRO 56 HB2 -0.73 -0.19 0.01 -0.04 2.28 1.33 3jvoE1 PRO 56 HB3 -0.28 0.05 0.13 -0.04 2.02 1.87 3jvoE1 PRO 56 HG2 -0.84 0.06 0.09 -0.04 2.03 1.30 3jvoE1 PRO 56 HG3 -0.35 0.14 0.13 -0.04 2.03 1.91 3jvoE1 PRO 56 HD2 -1.27 0.01 0.19 -0.04 3.68 2.56 3jvoE1 PRO 56 HD3 -2.11 0.27 0.31 -0.04 3.65 2.08 3jvoE1 ALA 57 H -0.08 0.18 0.18 -0.55 8.40 8.13 3jvoE1 ALA 57 HA -0.08 0.13 0.34 -0.75 4.34 3.97 3jvoE1 ALA 57 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 3jvoE1 ALA 58 H 0.05 0.11 -0.15 -0.55 8.40 7.87 3jvoE1 ALA 58 HA 0.05 0.07 0.40 -0.75 4.34 4.10 3jvoE1 ALA 58 HB3 0.21 0.04 0.01 -0.04 1.41 1.63 3jvoE1 VAL 59 H -0.12 0.15 -0.33 -0.55 8.24 7.40 3jvoE1 VAL 59 HA 0.04 0.12 0.52 -0.75 4.13 4.05 3jvoE1 VAL 59 HB -0.33 0.16 0.04 -0.04 2.12 1.95 3jvoE1 VAL 59 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 3jvoE1 VAL 59 HG23 -0.09 -0.00 -0.01 -0.04 0.95 0.80 3jvoE1 LYS 60 H -0.09 0.42 -0.18 -0.55 8.42 8.01 3jvoE1 LYS 60 HA -0.00 0.02 0.44 -0.75 4.32 4.02 3jvoE1 LYS 60 HB2 -0.07 0.14 0.13 -0.04 1.87 2.02 3jvoE1 LYS 60 HB3 -0.09 -0.06 -0.03 -0.04 1.79 1.57 3jvoE1 LYS 60 HG2 -0.07 -0.05 -0.08 -0.04 1.46 1.22 3jvoE1 LYS 60 HG3 -0.12 0.09 -0.14 -0.04 1.46 1.25 3jvoE1 LYS 60 HD2 -0.11 0.12 -0.07 -0.04 1.69 1.59 3jvoE1 LYS 60 HD3 -0.10 -0.09 -0.08 -0.04 1.68 1.37 3jvoE1 LYS 60 HE2 -0.10 -0.08 -0.02 -0.04 2.99 2.74 3jvoE1 LYS 60 HE3 -0.11 0.10 -0.05 -0.04 2.99 2.88 3jvoE1 GLY 61 H -0.01 0.42 -0.23 -0.55 8.43 8.07 3jvoE1 GLY 61 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.88 3jvoE1 GLY 61 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 3jvoE1 ALA 62 H 0.03 0.46 -0.12 -0.55 8.40 8.22 3jvoE1 ALA 62 HA 0.03 -0.05 0.50 -0.75 4.34 4.06 3jvoE1 ALA 62 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 3jvoE1 VAL 63 H 0.08 0.54 -0.22 -0.55 8.24 8.09 3jvoE1 VAL 63 HA 0.19 0.05 0.39 -0.75 4.13 4.00 3jvoE1 VAL 63 HB 0.14 0.13 0.15 -0.04 2.12 2.50 3jvoE1 VAL 63 HG13 0.38 -0.04 -0.17 -0.04 0.97 1.09 3jvoE1 VAL 63 HG23 0.22 0.07 -0.01 -0.04 0.95 1.18 3jvoE1 LEU 64 H 0.07 0.57 -0.12 -0.55 8.37 8.35 3jvoE1 LEU 64 HA 0.26 0.00 0.50 -0.75 4.35 4.35 3jvoE1 LEU 64 HB2 0.02 0.14 0.16 -0.04 1.64 1.92 3jvoE1 LEU 64 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 3jvoE1 LEU 64 HG -0.16 0.08 0.01 -0.04 1.64 1.53 3jvoE1 LEU 64 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.71 3jvoE1 LEU 64 HD23 -0.33 -0.02 -0.06 -0.04 0.89 0.44 3jvoE1 LEU 65 H 0.09 0.47 -0.18 -0.55 8.37 8.19 3jvoE1 LEU 65 HA 0.07 0.02 0.44 -0.75 4.35 4.13 3jvoE1 LEU 65 HB2 0.04 0.15 0.17 -0.04 1.64 1.96 3jvoE1 LEU 65 HB3 0.03 -0.09 0.00 -0.04 1.64 1.55 3jvoE1 LEU 65 HG 0.04 0.14 0.04 -0.04 1.64 1.82 3jvoE1 LEU 65 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 3jvoE1 LEU 65 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 3jvoE1 VAL 66 H 0.11 0.61 -0.09 -0.55 8.24 8.32 3jvoE1 VAL 66 HA -0.01 -0.00 0.46 -0.75 4.13 3.82 3jvoE1 VAL 66 HB 0.13 0.06 0.14 -0.04 2.12 2.41 3jvoE1 VAL 66 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 3jvoE1 VAL 66 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 3jvoE1 PHE 67 H 0.30 0.62 -0.10 -0.55 8.34 8.61 3jvoE1 PHE 67 HA 0.03 0.03 0.42 -0.75 4.62 4.34 3jvoE1 PHE 67 HB2 0.16 -0.08 0.07 -0.04 3.15 3.26 3jvoE1 PHE 67 HB3 0.22 0.11 0.22 -0.04 3.06 3.57 3jvoE1 PHE 67 HD2 0.04 0.02 -0.19 -0.04 7.28 7.11 3jvoE1 PHE 67 HE2 0.01 0.05 0.00 -0.04 7.38 7.40 3jvoE1 PHE 67 HZ -0.06 -0.08 -0.13 -0.04 7.32 7.01 3jvoE1 ALA 68 H 0.15 0.47 -0.28 -0.55 8.40 8.20 3jvoE1 ALA 68 HA -0.44 -0.01 0.22 -0.75 4.34 3.35 3jvoE1 ALA 68 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 3jvoE1 ASP 69 H -0.07 0.36 -0.35 -0.55 8.40 7.79 3jvoE1 ASP 69 HA -0.11 -0.06 0.29 -0.75 4.63 3.99 3jvoE1 ASP 69 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 3jvoE1 ASP 69 HB3 -0.06 0.22 0.17 -0.04 2.70 2.99 3jvoE1 PHE 71 HA -0.75 -0.15 0.27 -0.75 4.62 3.23 3jvoE1 PHE 71 HB2 -0.72 -0.03 0.06 -0.04 3.15 2.42 3jvoE1 PHE 71 HB3 -0.46 0.13 0.04 -0.04 3.06 2.72 3jvoE1 PHE 71 HD2 -0.09 0.02 -0.12 -0.04 7.28 7.05 3jvoE1 PHE 71 HE2 -0.27 -0.04 -0.03 -0.04 7.38 6.99 3jvoE1 PHE 71 HZ -0.42 -0.08 -0.02 -0.04 7.32 6.76 3jvoE1 GLU 72 H -0.32 0.55 -0.92 -0.55 8.60 7.37 3jvoE1 GLU 72 HA -0.28 0.04 0.56 -0.75 4.29 3.85 3jvoE1 GLU 72 HB2 -0.77 0.05 0.05 -0.04 2.09 1.38 3jvoE1 GLU 72 HB3 -0.41 -0.13 0.06 -0.04 1.99 1.46 3jvoE1 GLU 72 HG2 -0.04 0.24 -0.02 -0.04 2.34 2.47 3jvoE1 GLU 72 HG3 -0.12 -0.09 -0.04 -0.04 2.34 2.05 3jvoE1 HIS 73 H -0.30 0.70 0.31 -0.55 8.41 8.57 3jvoE1 HIS 73 HA -0.11 0.02 0.97 -0.75 4.63 4.76 3jvoE1 HIS 73 HB2 -0.12 0.13 0.21 -0.04 3.26 3.45 3jvoE1 HIS 73 HB3 -0.09 -0.08 0.05 -0.04 3.20 3.03 3jvoE1 HIS 73 HD2 -0.06 0.03 -0.09 -0.04 6.97 6.81 3jvoE1 HIS 73 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.63 3jvoE1 ARG 74 H -0.05 0.11 0.09 -0.55 8.46 8.06 3jvoE1 ARG 74 HA -0.10 0.26 0.31 -0.75 4.34 4.05 3jvoE1 ARG 74 HB2 -0.08 -0.04 0.02 -0.04 1.90 1.76 3jvoE1 ARG 74 HB3 -0.06 -0.05 0.07 -0.04 1.80 1.72 3jvoE1 ARG 74 HG2 -0.24 0.08 -0.36 -0.04 1.67 1.11 3jvoE1 ARG 74 HG3 -0.22 0.09 -0.29 -0.04 1.67 1.21 3jvoE1 ARG 74 HD2 -0.14 -0.08 -0.03 -0.04 3.22 2.93 3jvoE1 ARG 74 HD3 -0.05 -0.08 -0.04 -0.04 3.22 3.02 3jvoE1 THR 75 H -0.03 0.15 -0.08 -0.55 8.28 7.77 3jvoE1 THR 75 HA -0.02 0.14 0.88 -0.75 4.39 4.63 3jvoE1 THR 75 HB -0.02 -0.05 0.12 -0.04 4.32 4.33 3jvoE1 THR 75 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 3jvoE1 ALA 76 H -0.02 0.13 0.13 -0.55 8.40 8.10 3jvoE1 ALA 76 HA -0.03 0.14 0.49 -0.75 4.34 4.19 3jvoE1 ALA 76 HB3 -0.02 0.00 0.07 -0.04 1.41 1.43 3jvoE1 GLN 77 H -0.03 0.10 -0.21 -0.55 8.47 7.78 3jvoE1 GLN 77 HA -0.04 0.18 0.55 -0.75 4.36 4.29 3jvoE1 GLN 77 HB2 -0.03 -0.06 -0.05 -0.04 2.15 1.98 3jvoE1 GLN 77 HB3 -0.03 0.04 -0.01 -0.04 2.02 1.98 3jvoE1 GLN 77 HG2 -0.03 0.13 -0.03 -0.04 2.40 2.44 3jvoE1 GLN 77 HG3 -0.02 -0.11 -0.38 -0.04 2.39 1.84 3jvoE1 GLN 77 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 3jvoE1 GLN 77 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.53 3jvoE1 SER 78 H -0.06 0.25 0.08 -0.55 8.46 8.19 3jvoE1 SER 78 HA -0.04 0.15 0.87 -0.75 4.49 4.71 3jvoE1 SER 78 HB2 -0.06 -0.13 0.09 -0.04 3.95 3.80 3jvoE1 SER 78 HB3 -0.07 0.07 -0.09 -0.04 3.93 3.79 3jvoE1 GLU 79 H -0.03 0.15 0.13 -0.55 8.60 8.30 3jvoE1 GLU 79 HA -0.03 0.12 0.54 -0.75 4.29 4.16 3jvoE1 GLU 79 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 3jvoE1 GLU 79 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 3jvoE1 GLU 79 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 3jvoE1 GLU 79 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 3jvoE1 VAL 80 H -0.05 0.06 -0.10 -0.55 8.24 7.61 3jvoE1 VAL 80 HA -0.04 0.19 0.98 -0.75 4.13 4.50 3jvoE1 VAL 80 HB -0.03 0.09 0.02 -0.04 2.12 2.16 3jvoE1 VAL 80 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3jvoE1 VAL 80 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.85 3jvoE1 GLN 81 H -0.09 0.10 0.07 -0.55 8.47 8.00 3jvoE1 GLN 81 HA -0.20 0.00 0.43 -0.75 4.36 3.83 3jvoE1 GLN 81 HB2 -0.16 0.00 0.12 -0.04 2.15 2.07 3jvoE1 GLN 81 HB3 -0.64 0.00 -0.12 -0.04 2.02 1.22 3jvoE1 GLN 81 HG2 -0.13 0.00 0.03 -0.04 2.40 2.27 3jvoE1 GLN 81 HG3 -0.12 0.00 0.02 -0.04 2.39 2.26 3jvoE1 GLN 81 HE21 -0.11 0.00 0.03 -0.04 6.97 6.86 3jvoE1 GLN 81 HE22 -0.08 -0.04 0.01 -0.04 7.69 7.54 3jvoE1 LEU 82 H -0.30 0.17 0.19 -0.55 8.37 7.89 3jvoE1 LEU 82 HA -0.27 0.18 0.83 -0.75 4.35 4.32 3jvoE1 LEU 82 HB2 -0.22 -0.02 0.05 -0.04 1.64 1.41 3jvoE1 LEU 82 HB3 -0.24 0.05 -0.00 -0.04 1.64 1.40 3jvoE1 LEU 82 HG -0.26 0.03 -0.10 -0.04 1.64 1.28 3jvoE1 LEU 82 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.58 3jvoE1 LEU 82 HD23 -0.58 0.02 -0.02 -0.04 0.89 0.26 3jvoE1 TYR 83 H -0.02 0.25 0.10 -0.55 8.29 8.07 3jvoE1 TYR 83 HA -0.03 0.13 0.86 -0.75 4.56 4.76 3jvoE1 TYR 83 HB2 -0.02 -0.00 0.03 -0.04 3.06 3.02 3jvoE1 TYR 83 HB3 -0.02 0.06 -0.02 -0.04 2.98 2.96 3jvoE1 TYR 83 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.05 3jvoE1 TYR 83 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 3jvoE1 GLU 84 H 0.07 0.13 0.09 -0.55 8.60 8.35 3jvoE1 GLU 84 HA 0.01 0.07 0.44 -0.75 4.29 4.07 3jvoE1 GLU 84 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 3jvoE1 GLU 84 HB3 0.04 -0.03 0.09 -0.04 1.99 2.05 3jvoE1 GLU 84 HG2 0.02 -0.09 -0.42 -0.04 2.34 1.80 3jvoE1 GLU 84 HG3 0.01 0.07 -0.15 -0.04 2.34 2.23 3jvoE1 ASN 85 H 0.02 0.20 0.20 -0.55 8.53 8.40 3jvoE1 ASN 85 HA 0.02 0.10 0.79 -0.75 4.76 4.92 3jvoE1 ASN 85 HB2 0.03 0.11 0.12 -0.04 2.88 3.10 3jvoE1 ASN 85 HB3 0.02 0.04 0.21 -0.04 2.79 3.02 3jvoE1 ASN 85 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 3jvoE1 ASN 85 HD22 0.03 0.10 0.03 -0.04 7.74 7.85 3jvoE1 ALA 86 H 0.01 0.23 0.09 -0.55 8.40 8.18 3jvoE1 ALA 86 HA -0.00 0.09 0.24 -0.75 4.34 3.92 3jvoE1 ALA 86 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3jvoE1 ALA 87 H 0.00 0.06 -0.28 -0.55 8.40 7.64 3jvoE1 ALA 87 HA 0.00 0.05 0.35 -0.75 4.34 3.99 3jvoE1 ALA 87 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 3jvoE1 ALA 88 H -0.01 0.23 -0.25 -0.55 8.40 7.82 3jvoE1 ALA 88 HA -0.01 0.03 0.27 -0.75 4.34 3.88 3jvoE1 ALA 88 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 3jvoE1 GLU 89 H -0.06 0.08 -0.17 -0.55 8.60 7.90 3jvoE1 GLU 89 HA -0.35 0.15 0.50 -0.75 4.29 3.83 3jvoE1 GLU 89 HB2 -0.22 0.03 0.08 -0.04 2.09 1.94 3jvoE1 GLU 89 HB3 -0.09 -0.08 0.07 -0.04 1.99 1.86 3jvoE1 GLU 89 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3jvoE1 GLU 89 HG3 0.04 0.07 -0.37 -0.04 2.34 2.03 3jvoE1 ARG 90 H -0.02 0.44 -0.14 -0.55 8.46 8.19 3jvoE1 ARG 90 HA 0.06 0.06 0.36 -0.75 4.34 4.07 3jvoE1 ARG 90 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 3jvoE1 ARG 90 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.76 3jvoE1 ARG 90 HG2 -0.07 -0.01 -0.07 -0.04 1.67 1.48 3jvoE1 ARG 90 HG3 -0.03 0.21 -0.02 -0.04 1.67 1.78 3jvoE1 ARG 90 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.05 3jvoE1 ARG 90 HD3 -0.09 0.00 -0.03 -0.04 3.22 3.06 3jvoE1 PHE 93 HA 0.53 -0.05 0.34 -0.75 4.62 4.68 3jvoE1 PHE 93 HB2 0.28 0.01 -0.08 -0.04 3.15 3.33 3jvoE1 PHE 93 HB3 0.12 0.04 -0.79 -0.04 3.06 2.39 3jvoE1 PHE 93 HD2 0.15 0.02 -0.21 -0.04 7.28 7.21 3jvoE1 PHE 93 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.32 3jvoE1 PHE 93 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 3jvoE1 ILE 94 H 0.30 0.51 1.15 -0.55 8.25 9.65 3jvoE1 ILE 94 HA 0.12 0.03 0.43 -0.75 4.18 4.00 3jvoE1 ILE 94 HB 0.16 0.24 0.27 -0.04 1.89 2.52 3jvoE1 ILE 94 HG12 0.02 -0.07 0.08 -0.04 1.49 1.47 3jvoE1 ILE 94 HG13 -0.01 -0.01 0.17 -0.04 1.21 1.32 3jvoE1 ILE 94 HG23 -0.09 -0.03 -0.09 -0.04 0.93 0.68 3jvoE1 ILE 94 HD13 0.19 -0.00 0.04 -0.04 0.88 1.07 3jvoE1 HIS 95 H 0.23 0.15 -0.57 -0.55 8.41 7.66 3jvoE1 HIS 95 HA 0.13 0.17 0.76 -0.75 4.63 4.94 3jvoE1 HIS 95 HB2 0.31 0.01 -0.06 -0.04 3.26 3.47 3jvoE1 HIS 95 HB3 0.57 -0.01 0.14 -0.04 3.20 3.85 3jvoE1 HIS 95 HD2 0.29 0.04 0.05 -0.04 6.97 7.29 3jvoE1 HIS 95 HE1 0.06 -0.16 -0.03 -0.04 7.75 7.57 3jvoE1 ARG 96 H 0.02 0.44 -0.06 -0.55 8.46 8.31 3jvoE1 ARG 96 HA 0.03 0.11 0.74 -0.75 4.34 4.47 3jvoE1 ARG 96 HB2 0.06 -0.02 0.19 -0.04 1.90 2.09 3jvoE1 ARG 96 HB3 -0.26 -0.05 0.14 -0.04 1.80 1.59 3jvoE1 ARG 96 HG2 -0.27 0.09 0.01 -0.04 1.67 1.46 3jvoE1 ARG 96 HG3 -0.35 0.15 0.19 -0.04 1.67 1.62 3jvoE1 ARG 96 HD2 -0.62 -0.06 0.06 -0.04 3.22 2.56 3jvoE1 ARG 96 HD3 -0.36 -0.09 0.01 -0.04 3.22 2.74 3jvoE1 ASN 97 H -0.17 0.77 0.22 -0.55 8.53 8.80 3jvoE1 ASN 97 HA -0.15 0.03 0.37 -0.75 4.76 4.26 3jvoE1 ASN 97 HB2 -0.28 -0.11 -0.01 -0.04 2.88 2.43 3jvoE1 ASN 97 HB3 -0.20 0.23 0.18 -0.04 2.79 2.96 3jvoE1 ASN 97 HD21 -0.14 -0.16 0.12 -0.04 7.03 6.81 3jvoE1 ASN 97 HD22 -0.18 0.57 0.33 -0.04 7.74 8.42