============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 -26.291 -30.606 18.520 -99.200 -91.000 TRP 34 1.040 -16.188 -29.413 15.249 -99.200 -91.000 TRP6 34 1.020 -17.206 -27.350 15.824 -99.200 -91.000 HIS 47 0.900 4.487 -6.816 16.809 -99.200 -91.000 TYR 68 0.840 -10.815 -6.422 6.909 -99.200 -91.000 HIS 72 0.900 -13.889 -7.034 11.032 -99.200 -91.000 TYR 75 0.840 -7.228 -7.240 14.890 -99.200 -91.000 HIS 76 0.900 -12.868 -6.766 15.620 -99.200 -91.000 HIS 83 0.900 -10.319 -7.273 25.839 -99.200 -91.000 PHE 103 1.000 -1.566 -20.481 17.730 -99.200 -91.000 TYR 111 0.840 -25.077 -20.634 18.043 -99.200 -91.000 TRP 119 1.040 -21.507 -18.687 15.015 -99.200 -91.000 TRP6 119 1.020 -21.880 -16.859 16.448 -99.200 -91.000 TYR 125 0.840 -2.466 -23.632 29.995 -99.200 -91.000 HIS 137 0.900 -0.219 -15.213 36.963 -99.200 -91.000 PHE 140 1.000 -6.416 -21.654 31.354 -99.200 -91.000 HIS 146 0.900 -20.561 -12.194 13.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3boyB1 THR 2 HA 0.07 -0.07 0.23 -0.75 4.39 3.87 3boyB1 THR 2 HB 0.03 -0.08 0.03 -0.04 4.32 4.26 3boyB1 THR 2 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.09 3boyB1 LEU 3 H 0.02 0.09 0.07 -0.55 8.37 8.00 3boyB1 LEU 3 HA -0.32 0.11 0.58 -0.75 4.35 3.98 3boyB1 LEU 3 HB2 -0.09 -0.04 0.09 -0.04 1.64 1.56 3boyB1 LEU 3 HB3 -0.15 0.06 -0.11 -0.04 1.64 1.40 3boyB1 LEU 3 HG -0.20 -0.01 0.01 -0.04 1.64 1.40 3boyB1 LEU 3 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.75 3boyB1 LEU 3 HD23 -0.73 -0.00 -0.06 -0.04 0.89 0.05 3boyB1 HIS 4 H -0.00 0.71 0.34 -0.55 8.41 8.91 3boyB1 HIS 4 HA -0.02 0.04 0.56 -0.75 4.63 4.46 3boyB1 HIS 4 HB2 -0.01 0.09 -0.35 -0.04 3.26 2.95 3boyB1 HIS 4 HB3 -0.00 0.01 -0.06 -0.04 3.20 3.10 3boyB1 HIS 4 HD2 0.01 0.07 -0.04 -0.04 6.97 6.97 3boyB1 HIS 4 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 3boyB1 LYS 5 H -0.14 0.19 0.13 -0.55 8.42 8.05 3boyB1 LYS 5 HA 0.00 0.06 0.19 -0.75 4.32 3.82 3boyB1 LYS 5 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 3boyB1 LYS 5 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 3boyB1 LYS 5 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 3boyB1 LYS 5 HG3 -0.05 0.04 0.07 -0.04 1.46 1.48 3boyB1 LYS 5 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 3boyB1 LYS 5 HD3 -0.10 0.01 0.06 -0.04 1.68 1.61 3boyB1 LYS 5 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 3boyB1 LYS 5 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 3boyB1 GLU 6 H 0.42 0.07 -0.34 -0.55 8.60 8.21 3boyB1 GLU 6 HA 0.09 0.14 0.53 -0.75 4.29 4.30 3boyB1 GLU 6 HB2 0.17 0.02 -0.02 -0.04 2.09 2.22 3boyB1 GLU 6 HB3 0.09 0.05 0.12 -0.04 1.99 2.21 3boyB1 GLU 6 HG2 0.07 0.03 -0.03 -0.04 2.34 2.37 3boyB1 GLU 6 HG3 0.12 -0.10 -0.08 -0.04 2.34 2.24 3boyB1 ARG 7 H 0.15 0.63 -0.41 -0.55 8.46 8.28 3boyB1 ARG 7 HA 0.38 0.21 0.78 -0.75 4.34 4.95 3boyB1 ARG 7 HB2 0.10 0.07 0.03 -0.04 1.90 2.05 3boyB1 ARG 7 HB3 0.27 0.00 0.15 -0.04 1.80 2.18 3boyB1 ARG 7 HG2 0.02 0.09 -0.11 -0.04 1.67 1.62 3boyB1 ARG 7 HG3 -0.12 -0.19 -0.50 -0.04 1.67 0.81 3boyB1 ARG 7 HD2 -0.26 0.00 -0.14 -0.04 3.22 2.78 3boyB1 ARG 7 HD3 -0.26 0.12 -0.01 -0.04 3.22 3.03 3boyB1 ARG 8 H 0.04 0.22 -0.19 -0.55 8.46 7.99 3boyB1 ARG 8 HA -0.05 0.08 0.52 -0.75 4.34 4.13 3boyB1 ARG 8 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 3boyB1 ARG 8 HB3 -0.06 -0.16 0.07 -0.04 1.80 1.62 3boyB1 ARG 8 HG2 -0.06 -0.02 -0.07 -0.04 1.67 1.48 3boyB1 ARG 8 HG3 -0.00 0.17 -0.07 -0.04 1.67 1.73 3boyB1 ARG 8 HD2 -0.04 -0.09 0.01 -0.04 3.22 3.06 3boyB1 ARG 8 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3boyB1 ILE 9 H -0.01 0.34 0.24 -0.55 8.25 8.26 3boyB1 ILE 9 HA -0.48 0.08 0.11 -0.75 4.18 3.14 3boyB1 ILE 9 HB 0.21 0.14 -0.02 -0.04 1.89 2.18 3boyB1 ILE 9 HG12 -0.05 -0.06 -0.18 -0.04 1.49 1.16 3boyB1 ILE 9 HG13 -0.33 0.00 -0.14 -0.04 1.21 0.69 3boyB1 ILE 9 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 3boyB1 ILE 9 HD13 0.34 0.08 -0.26 -0.04 0.88 1.00 3boyB1 GLY 10 H -0.07 0.07 -0.26 -0.55 8.43 7.63 3boyB1 GLY 10 HA2 -0.03 0.11 0.39 -0.51 4.01 3.97 3boyB1 GLY 10 HA3 -0.03 0.06 0.23 -0.51 4.01 3.75 3boyB1 ARG 11 H -0.07 0.08 -0.14 -0.55 8.46 7.79 3boyB1 ARG 11 HA -0.05 0.05 0.35 -0.75 4.34 3.94 3boyB1 ARG 11 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 3boyB1 ARG 11 HB3 -0.06 0.08 0.11 -0.04 1.80 1.89 3boyB1 ARG 11 HG2 -0.06 0.03 -0.28 -0.04 1.67 1.33 3boyB1 ARG 11 HG3 -0.05 -0.02 0.00 -0.04 1.67 1.56 3boyB1 ARG 11 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3boyB1 ARG 11 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.16 3boyB1 LEU 12 H -0.15 0.65 -0.18 -0.55 8.37 8.14 3boyB1 LEU 12 HA -0.13 0.02 0.38 -0.75 4.35 3.86 3boyB1 LEU 12 HB2 -0.43 0.04 -0.11 -0.04 1.64 1.10 3boyB1 LEU 12 HB3 -0.37 0.00 -0.12 -0.04 1.64 1.11 3boyB1 LEU 12 HG -0.14 0.01 -0.13 -0.04 1.64 1.33 3boyB1 LEU 12 HD13 -0.30 0.02 -0.28 -0.04 0.93 0.34 3boyB1 LEU 12 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 3boyB1 SER 13 H -0.16 0.48 -0.30 -0.55 8.46 7.94 3boyB1 SER 13 HA -0.11 0.03 0.36 -0.75 4.49 4.02 3boyB1 SER 13 HB2 -0.03 -0.04 -0.05 -0.04 3.95 3.79 3boyB1 SER 13 HB3 -0.10 0.07 0.07 -0.04 3.93 3.92 3boyB1 VAL 14 H -0.05 0.41 -0.27 -0.55 8.24 7.79 3boyB1 VAL 14 HA 0.03 0.04 0.37 -0.75 4.13 3.82 3boyB1 VAL 14 HB -0.01 0.08 0.11 -0.04 2.12 2.26 3boyB1 VAL 14 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3boyB1 VAL 14 HG23 0.05 0.03 -0.03 -0.04 0.95 0.95 3boyB1 LEU 15 H -0.05 0.58 -0.04 -0.55 8.37 8.31 3boyB1 LEU 15 HA -0.04 -0.00 0.36 -0.75 4.35 3.91 3boyB1 LEU 15 HB2 -0.07 0.10 0.10 -0.04 1.64 1.74 3boyB1 LEU 15 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.48 3boyB1 LEU 15 HG -0.05 0.23 0.07 -0.04 1.64 1.85 3boyB1 LEU 15 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3boyB1 LEU 15 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 3boyB1 LEU 16 H -0.07 0.51 -0.32 -0.55 8.37 7.95 3boyB1 LEU 16 HA -0.05 -0.03 0.36 -0.75 4.35 3.88 3boyB1 LEU 16 HB2 -0.08 0.05 0.05 -0.04 1.64 1.62 3boyB1 LEU 16 HB3 -0.06 0.17 0.08 -0.04 1.64 1.79 3boyB1 LEU 16 HG -0.04 0.02 -0.18 -0.04 1.64 1.39 3boyB1 LEU 16 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3boyB1 LEU 16 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3boyB1 LEU 17 H -0.03 0.41 -0.23 -0.55 8.37 7.98 3boyB1 LEU 17 HA -0.02 0.01 0.31 -0.75 4.35 3.89 3boyB1 LEU 17 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 3boyB1 LEU 17 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 3boyB1 LEU 17 HG 0.06 -0.04 -0.12 -0.04 1.64 1.51 3boyB1 LEU 17 HD13 -0.01 -0.03 -0.33 -0.04 0.93 0.52 3boyB1 LEU 17 HD23 0.09 0.00 -0.30 -0.04 0.89 0.64 3boyB1 LEU 18 H -0.05 0.39 -0.34 -0.55 8.37 7.83 3boyB1 LEU 18 HA -0.15 0.09 0.30 -0.75 4.35 3.84 3boyB1 LEU 18 HB2 -0.06 0.04 0.02 -0.04 1.64 1.60 3boyB1 LEU 18 HB3 -0.11 -0.09 0.06 -0.04 1.64 1.46 3boyB1 LEU 18 HG -0.05 0.14 -0.05 -0.04 1.64 1.63 3boyB1 LEU 18 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 3boyB1 LEU 18 HD23 -0.60 -0.00 -0.11 -0.04 0.89 0.13 3boyB1 ASN 19 H -0.04 0.44 -0.28 -0.55 8.53 8.10 3boyB1 ASN 19 HA -0.03 0.04 0.88 -0.75 4.76 4.90 3boyB1 ASN 19 HB2 -0.03 0.11 0.11 -0.04 2.88 3.03 3boyB1 ASN 19 HB3 -0.02 -0.28 0.07 -0.04 2.79 2.52 3boyB1 ASN 19 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.83 3boyB1 ASN 19 HD22 -0.03 -0.05 -0.07 -0.04 7.74 7.55 3boyB1 GLU 20 H -0.02 0.22 0.10 -0.55 8.60 8.35 3boyB1 GLU 20 HA -0.02 0.23 0.78 -0.75 4.29 4.53 3boyB1 GLU 20 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 3boyB1 GLU 20 HB3 -0.00 0.10 -0.01 -0.04 1.99 2.03 3boyB1 GLU 20 HG2 -0.01 -0.04 -0.13 -0.04 2.34 2.12 3boyB1 GLU 20 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 3boyB1 ALA 21 H -0.02 -0.01 -0.14 -0.55 8.40 7.69 3boyB1 ALA 21 HA -0.01 0.21 0.83 -0.75 4.34 4.62 3boyB1 ALA 21 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 3boyB1 GLU 22 H -0.02 0.10 -0.11 -0.55 8.60 8.02 3boyB1 GLU 22 HA -0.01 0.16 0.46 -0.75 4.29 4.15 3boyB1 GLU 22 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.01 3boyB1 GLU 22 HB3 -0.02 0.07 0.13 -0.04 1.99 2.13 3boyB1 GLU 22 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 3boyB1 GLU 22 HG3 -0.01 -0.14 -0.04 -0.04 2.34 2.11 3boyB1 GLU 23 H -0.02 0.28 -0.18 -0.55 8.60 8.14 3boyB1 GLU 23 HA -0.02 0.19 0.47 -0.75 4.29 4.18 3boyB1 GLU 23 HB2 -0.02 0.16 0.02 -0.04 2.09 2.21 3boyB1 GLU 23 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 3boyB1 GLU 23 HG2 -0.02 -0.07 -0.33 -0.04 2.34 1.88 3boyB1 GLU 23 HG3 -0.03 0.09 -0.02 -0.04 2.34 2.33 3boyB1 SER 24 H -0.01 0.15 0.05 -0.55 8.46 8.11 3boyB1 SER 24 HA -0.01 0.10 0.28 -0.75 4.49 4.11 3boyB1 SER 24 HB2 -0.00 0.06 0.03 -0.04 3.95 3.99 3boyB1 SER 24 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 3boyB1 THR 25 H -0.00 0.08 -0.24 -0.55 8.28 7.57 3boyB1 THR 25 HA 0.01 0.17 0.79 -0.75 4.39 4.60 3boyB1 THR 25 HB 0.00 0.00 -0.00 -0.04 4.32 4.28 3boyB1 THR 25 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 3boyB1 GLN 26 H -0.01 0.24 -0.27 -0.55 8.47 7.89 3boyB1 GLN 26 HA -0.00 0.05 0.66 -0.75 4.36 4.31 3boyB1 GLN 26 HB2 -0.02 0.47 0.27 -0.04 2.15 2.83 3boyB1 GLN 26 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 3boyB1 GLN 26 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.32 3boyB1 GLN 26 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 3boyB1 GLN 26 HE21 -0.05 -0.03 -0.31 -0.04 6.97 6.54 3boyB1 GLN 26 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.49 3boyB1 VAL 27 H -0.01 0.48 -0.08 -0.55 8.24 8.09 3boyB1 VAL 27 HA 0.01 0.05 0.44 -0.75 4.13 3.87 3boyB1 VAL 27 HB 0.00 0.13 0.09 -0.04 2.12 2.30 3boyB1 VAL 27 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 3boyB1 VAL 27 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 3boyB1 GLU 28 H 0.01 0.22 -0.17 -0.55 8.60 8.12 3boyB1 GLU 28 HA 0.03 0.07 0.44 -0.75 4.29 4.08 3boyB1 GLU 28 HB2 0.01 -0.02 0.21 -0.04 2.09 2.25 3boyB1 GLU 28 HB3 0.02 0.01 -0.03 -0.04 1.99 1.94 3boyB1 GLU 28 HG2 0.02 0.00 0.07 -0.04 2.34 2.38 3boyB1 GLU 28 HG3 0.01 0.09 0.08 -0.04 2.34 2.48 3boyB1 GLU 29 H 0.02 0.54 -0.17 -0.55 8.60 8.44 3boyB1 GLU 29 HA 0.04 0.01 0.46 -0.75 4.29 4.05 3boyB1 GLU 29 HB2 0.02 0.05 0.15 -0.04 2.09 2.28 3boyB1 GLU 29 HB3 0.02 0.10 0.13 -0.04 1.99 2.20 3boyB1 GLU 29 HG2 0.05 0.01 -0.15 -0.04 2.34 2.22 3boyB1 GLU 29 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 3boyB1 LEU 30 H 0.05 0.54 -0.16 -0.55 8.37 8.25 3boyB1 LEU 30 HA 0.23 0.01 0.46 -0.75 4.35 4.30 3boyB1 LEU 30 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 3boyB1 LEU 30 HB3 0.06 -0.04 -0.08 -0.04 1.64 1.54 3boyB1 LEU 30 HG -0.04 0.06 0.03 -0.04 1.64 1.65 3boyB1 LEU 30 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3boyB1 LEU 30 HD23 -0.36 -0.02 -0.07 -0.04 0.89 0.40 3boyB1 GLU 31 H 0.10 0.60 -0.09 -0.55 8.60 8.66 3boyB1 GLU 31 HA 0.14 0.35 0.48 -0.75 4.29 4.51 3boyB1 GLU 31 HB2 0.06 0.06 0.18 -0.04 2.09 2.35 3boyB1 GLU 31 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 3boyB1 GLU 31 HG2 0.09 0.08 0.13 -0.04 2.34 2.59 3boyB1 GLU 31 HG3 0.08 -0.02 0.08 -0.04 2.34 2.44 3boyB1 ARG 32 H 0.07 0.44 -0.25 -0.55 8.46 8.18 3boyB1 ARG 32 HA 0.03 -0.00 0.48 -0.75 4.34 4.10 3boyB1 ARG 32 HB2 0.05 0.14 0.22 -0.04 1.90 2.27 3boyB1 ARG 32 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 3boyB1 ARG 32 HG2 0.03 -0.06 0.05 -0.04 1.67 1.65 3boyB1 ARG 32 HG3 0.03 0.28 -0.01 -0.04 1.67 1.94 3boyB1 ARG 32 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.09 3boyB1 ARG 32 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3boyB1 ASP 33 H 0.12 0.43 -0.24 -0.55 8.40 8.17 3boyB1 ASP 33 HA 0.00 0.03 0.46 -0.75 4.63 4.38 3boyB1 ASP 33 HB2 0.32 0.06 0.14 -0.04 2.71 3.20 3boyB1 ASP 33 HB3 0.07 -0.07 0.18 -0.04 2.70 2.84 3boyB1 GLY 34 H 0.02 0.41 -0.65 -0.55 8.43 7.66 3boyB1 GLY 34 HA2 -0.06 0.02 0.28 -0.51 4.01 3.74 3boyB1 GLY 34 HA3 -0.21 0.04 0.65 -0.51 4.01 3.99 3boyB1 TRP 35 H 0.12 0.33 -0.12 -0.55 7.97 7.75 3boyB1 TRP 35 HA 0.03 0.14 0.59 -0.75 4.62 4.62 3boyB1 TRP 35 HB2 0.01 -0.04 -0.25 -0.04 3.23 2.91 3boyB1 TRP 35 HB3 0.02 -0.02 -0.15 -0.04 3.23 3.05 3boyB1 TRP 35 HD1 -0.00 0.12 0.04 -0.04 7.22 7.34 3boyB1 TRP 35 HE1 -0.02 0.02 -0.05 -0.04 10.20 10.11 3boyB1 TRP 35 HE3 0.04 0.16 -0.50 -0.04 7.59 7.24 3boyB1 TRP 35 HZ2 -0.04 -0.05 -0.11 -0.04 7.44 7.20 3boyB1 TRP 35 HZ3 0.05 -0.00 -0.35 -0.04 7.13 6.79 3boyB1 TRP 35 HH2 -0.03 0.03 -0.27 -0.04 7.19 6.88 3boyB1 LYS 36 H 0.27 0.55 0.40 -0.55 8.42 9.08 3boyB1 LYS 36 HA 0.12 0.14 0.87 -0.75 4.32 4.70 3boyB1 LYS 36 HB2 0.14 -0.07 0.26 -0.04 1.87 2.16 3boyB1 LYS 36 HB3 0.10 0.03 0.07 -0.04 1.79 1.94 3boyB1 LYS 36 HG2 0.07 0.02 0.04 -0.04 1.46 1.55 3boyB1 LYS 36 HG3 0.08 0.04 0.02 -0.04 1.46 1.55 3boyB1 LYS 36 HD2 0.07 -0.07 0.07 -0.04 1.69 1.72 3boyB1 LYS 36 HD3 0.06 0.20 0.11 -0.04 1.68 2.01 3boyB1 LYS 36 HE2 0.04 0.01 0.02 -0.04 2.99 3.01 3boyB1 LYS 36 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 3boyB1 VAL 37 H 0.09 0.29 0.16 -0.55 8.24 8.24 3boyB1 VAL 37 HA 0.07 0.30 1.07 -0.75 4.13 4.82 3boyB1 VAL 37 HB 0.06 0.00 -0.00 -0.04 2.12 2.14 3boyB1 VAL 37 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 3boyB1 VAL 37 HG23 0.08 0.01 -0.32 -0.04 0.95 0.67 3boyB1 CYS 38 H 0.05 0.45 0.32 -0.55 8.50 8.77 3boyB1 CYS 38 HA 0.05 0.11 0.76 -0.75 4.58 4.74 3boyB1 CYS 38 HB2 0.08 0.10 -0.14 -0.04 2.97 2.98 3boyB1 CYS 38 HB3 0.10 0.02 0.02 -0.04 2.97 3.07 3boyB1 LEU 39 H -0.02 0.23 0.21 -0.55 8.37 8.24 3boyB1 LEU 39 HA -0.13 0.32 1.11 -0.75 4.35 4.89 3boyB1 LEU 39 HB2 -0.07 -0.06 0.09 -0.04 1.64 1.55 3boyB1 LEU 39 HB3 -0.14 0.05 0.08 -0.04 1.64 1.58 3boyB1 LEU 39 HG -0.04 -0.07 -0.23 -0.04 1.64 1.26 3boyB1 LEU 39 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3boyB1 LEU 39 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 3boyB1 GLY 40 H -0.70 0.62 0.39 -0.55 8.43 8.19 3boyB1 GLY 40 HA2 -0.39 0.11 0.65 -0.51 4.01 3.87 3boyB1 GLY 40 HA3 -1.27 0.01 0.25 -0.51 4.01 2.49 3boyB1 LYS 41 H -0.21 0.28 0.22 -0.55 8.42 8.16 3boyB1 LYS 41 HA -0.11 0.21 0.84 -0.75 4.32 4.50 3boyB1 LYS 41 HB2 -0.05 0.05 0.11 -0.04 1.87 1.94 3boyB1 LYS 41 HB3 -0.13 0.07 0.06 -0.04 1.79 1.75 3boyB1 LYS 41 HG2 -0.07 -0.06 0.11 -0.04 1.46 1.39 3boyB1 LYS 41 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.33 3boyB1 LYS 41 HD2 -0.11 0.05 -0.13 -0.04 1.69 1.47 3boyB1 LYS 41 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 3boyB1 LYS 41 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3boyB1 LYS 41 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 3boyB1 VAL 42 H 0.08 0.75 0.32 -0.55 8.24 8.83 3boyB1 VAL 42 HA 0.05 0.11 0.68 -0.75 4.13 4.22 3boyB1 VAL 42 HB 0.20 0.08 -0.19 -0.04 2.12 2.18 3boyB1 VAL 42 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 3boyB1 VAL 42 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 3boyB1 GLY 43 H -0.00 0.30 0.20 -0.55 8.43 8.38 3boyB1 GLY 43 HA2 -0.03 0.23 0.93 -0.51 4.01 4.63 3boyB1 GLY 43 HA3 -0.03 0.02 0.42 -0.51 4.01 3.91 3boyB1 SER 44 H -0.05 0.70 0.36 -0.55 8.46 8.93 3boyB1 SER 44 HA -0.05 0.11 0.54 -0.75 4.49 4.34 3boyB1 SER 44 HB2 -0.07 0.20 -0.32 -0.04 3.95 3.72 3boyB1 SER 44 HB3 -0.09 0.02 -0.13 -0.04 3.93 3.69 3boyB1 MET 45 H -0.05 0.20 0.19 -0.55 8.47 8.26 3boyB1 MET 45 HA -0.05 0.29 0.98 -0.75 4.52 4.99 3boyB1 MET 45 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 3boyB1 MET 45 HB3 -0.03 -0.05 0.29 -0.04 2.03 2.20 3boyB1 MET 45 HG2 -0.03 0.14 -0.04 -0.04 2.63 2.66 3boyB1 MET 45 HG3 -0.03 -0.06 -0.11 -0.04 2.56 2.31 3boyB1 MET 45 HE3 -0.02 0.02 -0.05 -0.04 2.10 2.02 3boyB1 ASP 46 H -0.11 0.13 -0.03 -0.55 8.40 7.84 3boyB1 ASP 46 HA -0.07 0.16 0.98 -0.75 4.63 4.95 3boyB1 ASP 46 HB2 -0.38 0.00 0.15 -0.04 2.71 2.44 3boyB1 ASP 46 HB3 -0.54 -0.05 0.03 -0.04 2.70 2.10 3boyB1 ALA 47 H -0.05 0.22 0.09 -0.55 8.40 8.11 3boyB1 ALA 47 HA -0.08 0.11 0.25 -0.75 4.34 3.87 3boyB1 ALA 47 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.38 3boyB1 HIS 48 H -0.01 0.09 -0.22 -0.55 8.41 7.72 3boyB1 HIS 48 HA -0.00 0.10 0.33 -0.75 4.63 4.30 3boyB1 HIS 48 HB2 0.01 0.07 0.05 -0.04 3.26 3.35 3boyB1 HIS 48 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 3boyB1 HIS 48 HD2 -0.00 0.02 -0.29 -0.04 6.97 6.65 3boyB1 HIS 48 HE1 -0.01 0.04 -0.00 -0.04 7.75 7.74 3boyB1 LYS 49 H -0.51 0.24 -0.40 -0.55 8.42 7.20 3boyB1 LYS 49 HA -0.06 0.09 0.46 -0.75 4.32 4.06 3boyB1 LYS 49 HB2 -0.19 0.07 0.08 -0.04 1.87 1.79 3boyB1 LYS 49 HB3 -0.09 0.06 0.02 -0.04 1.79 1.73 3boyB1 LYS 49 HG2 -0.14 0.03 -0.01 -0.04 1.46 1.30 3boyB1 LYS 49 HG3 -0.63 -0.10 0.03 -0.04 1.46 0.72 3boyB1 LYS 49 HD2 -0.11 -0.08 0.08 -0.04 1.69 1.54 3boyB1 LYS 49 HD3 -0.05 0.07 0.04 -0.04 1.68 1.70 3boyB1 LYS 49 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 3boyB1 LYS 49 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 3boyB1 VAL 50 H -0.12 0.26 -0.17 -0.55 8.24 7.66 3boyB1 VAL 50 HA -0.07 0.06 0.41 -0.75 4.13 3.77 3boyB1 VAL 50 HB -0.09 0.10 0.04 -0.04 2.12 2.13 3boyB1 VAL 50 HG13 -0.10 0.01 -0.27 -0.04 0.97 0.57 3boyB1 VAL 50 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.68 3boyB1 ILE 51 H -0.07 0.52 -0.12 -0.55 8.25 8.03 3boyB1 ILE 51 HA -0.12 0.05 0.34 -0.75 4.18 3.69 3boyB1 ILE 51 HB 0.03 0.06 0.10 -0.04 1.89 2.04 3boyB1 ILE 51 HG12 -0.15 0.01 -0.08 -0.04 1.49 1.22 3boyB1 ILE 51 HG13 -0.08 0.09 -0.02 -0.04 1.21 1.16 3boyB1 ILE 51 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 3boyB1 ILE 51 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.66 3boyB1 ALA 52 H -0.00 0.54 -0.22 -0.55 8.40 8.18 3boyB1 ALA 52 HA 0.01 -0.00 0.28 -0.75 4.34 3.88 3boyB1 ALA 52 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3boyB1 ALA 53 H -0.06 0.50 -0.28 -0.55 8.40 8.02 3boyB1 ALA 53 HA 0.02 0.01 0.43 -0.75 4.34 4.05 3boyB1 ALA 53 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 3boyB1 ILE 54 H -0.29 0.49 -0.26 -0.55 8.25 7.64 3boyB1 ILE 54 HA -0.72 0.03 0.33 -0.75 4.18 3.07 3boyB1 ILE 54 HB -0.30 0.12 0.07 -0.04 1.89 1.74 3boyB1 ILE 54 HG12 -1.59 -0.04 -0.15 -0.04 1.49 -0.33 3boyB1 ILE 54 HG13 -0.84 0.05 -0.06 -0.04 1.21 0.32 3boyB1 ILE 54 HG23 -0.23 -0.01 -0.21 -0.04 0.93 0.44 3boyB1 ILE 54 HD13 -0.27 -0.02 -0.19 -0.04 0.88 0.36 3boyB1 GLU 55 H -0.09 0.52 -0.14 -0.55 8.60 8.35 3boyB1 GLU 55 HA -0.01 0.03 0.33 -0.75 4.29 3.88 3boyB1 GLU 55 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 3boyB1 GLU 55 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 3boyB1 GLU 55 HG2 0.03 -0.01 -0.23 -0.04 2.34 2.08 3boyB1 GLU 55 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 3boyB1 THR 56 H -0.00 0.68 -0.13 -0.55 8.28 8.28 3boyB1 THR 56 HA 0.03 -0.00 0.38 -0.75 4.39 4.04 3boyB1 THR 56 HB 0.04 0.06 0.16 -0.04 4.32 4.53 3boyB1 THR 56 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 3boyB1 ALA 57 H 0.07 0.66 -0.11 -0.55 8.40 8.48 3boyB1 ALA 57 HA 0.09 0.01 0.45 -0.75 4.34 4.14 3boyB1 ALA 57 HB3 0.27 0.01 0.02 -0.04 1.41 1.68 3boyB1 SER 58 H 0.05 0.54 -0.32 -0.55 8.46 8.18 3boyB1 SER 58 HA 0.08 0.00 0.30 -0.75 4.49 4.11 3boyB1 SER 58 HB2 0.03 0.10 0.09 -0.04 3.95 4.13 3boyB1 SER 58 HB3 0.04 -0.11 -0.12 -0.04 3.93 3.70 3boyB1 LYS 59 H 0.04 0.59 -0.15 -0.55 8.42 8.35 3boyB1 LYS 59 HA 0.04 0.18 0.41 -0.75 4.32 4.19 3boyB1 LYS 59 HB2 0.03 0.08 0.13 -0.04 1.87 2.07 3boyB1 LYS 59 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.70 3boyB1 LYS 59 HG2 0.03 0.08 -0.27 -0.04 1.46 1.26 3boyB1 LYS 59 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.35 3boyB1 LYS 59 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 3boyB1 LYS 59 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 3boyB1 LYS 59 HE2 0.04 0.20 -0.03 -0.04 2.99 3.16 3boyB1 LYS 59 HE3 0.04 -0.08 -0.08 -0.04 2.99 2.83 3boyB1 LYS 60 H 0.04 0.56 -0.08 -0.55 8.42 8.39 3boyB1 LYS 60 HA 0.03 0.01 0.42 -0.75 4.32 4.03 3boyB1 LYS 60 HB2 0.04 0.06 0.15 -0.04 1.87 2.09 3boyB1 LYS 60 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 3boyB1 LYS 60 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 3boyB1 LYS 60 HG3 0.04 0.14 0.06 -0.04 1.46 1.65 3boyB1 LYS 60 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 3boyB1 LYS 60 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 3boyB1 LYS 60 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 3boyB1 LYS 60 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3boyB1 SER 61 H 0.05 0.52 -0.16 -0.55 8.46 8.32 3boyB1 SER 61 HA 0.04 0.09 0.65 -0.75 4.49 4.52 3boyB1 SER 61 HB2 0.04 0.00 0.22 -0.04 3.95 4.18 3boyB1 SER 61 HB3 0.05 -0.04 0.15 -0.04 3.93 4.05 3boyB1 GLY 62 H 0.04 0.29 -0.64 -0.55 8.43 7.57 3boyB1 GLY 62 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 3boyB1 GLY 62 HA3 0.04 0.00 0.32 -0.51 4.01 3.87 3boyB1 VAL 63 H 0.05 0.31 -0.23 -0.55 8.24 7.83 3boyB1 VAL 63 HA 0.07 0.06 0.51 -0.75 4.13 4.02 3boyB1 VAL 63 HB 0.07 -0.02 -0.01 -0.04 2.12 2.11 3boyB1 VAL 63 HG13 0.09 -0.03 -0.29 -0.04 0.97 0.70 3boyB1 VAL 63 HG23 0.08 -0.02 -0.38 -0.04 0.95 0.59 3boyB1 ILE 64 H 0.04 0.33 -0.22 -0.55 8.25 7.85 3boyB1 ILE 64 HA 0.04 0.20 0.64 -0.75 4.18 4.31 3boyB1 ILE 64 HB 0.02 -0.11 -0.09 -0.04 1.89 1.68 3boyB1 ILE 64 HG12 0.03 -0.07 -0.30 -0.04 1.49 1.11 3boyB1 ILE 64 HG13 0.03 0.06 -0.50 -0.04 1.21 0.76 3boyB1 ILE 64 HG23 0.03 0.00 -0.27 -0.04 0.93 0.66 3boyB1 ILE 64 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.60 3boyB1 GLN 65 H 0.02 0.07 0.02 -0.55 8.47 8.04 3boyB1 GLN 65 HA 0.03 0.05 0.40 -0.75 4.36 4.09 3boyB1 GLN 65 HB2 0.02 -0.08 0.09 -0.04 2.15 2.15 3boyB1 GLN 65 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 3boyB1 GLN 65 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 3boyB1 GLN 65 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 3boyB1 GLN 65 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 3boyB1 GLN 65 HE22 0.02 -0.07 0.01 -0.04 7.69 7.60 3boyB1 SER 66 H 0.03 0.14 0.21 -0.55 8.46 8.29 3boyB1 SER 66 HA 0.03 0.14 0.63 -0.75 4.49 4.54 3boyB1 SER 66 HB2 0.02 0.02 0.17 -0.04 3.95 4.13 3boyB1 SER 66 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 3boyB1 GLU 67 H 0.03 -0.01 -0.09 -0.55 8.60 7.98 3boyB1 GLU 67 HA 0.03 0.14 0.68 -0.75 4.29 4.38 3boyB1 GLU 67 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 3boyB1 GLU 67 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 3boyB1 GLU 67 HG2 0.02 0.02 -0.00 -0.04 2.34 2.33 3boyB1 GLU 67 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.25 3boyB1 GLY 68 H 0.04 0.11 0.13 -0.55 8.43 8.16 3boyB1 GLY 68 HA2 0.05 0.02 0.34 -0.51 4.01 3.92 3boyB1 GLY 68 HA3 0.05 0.05 0.31 -0.51 4.01 3.91 3boyB1 TYR 69 H 0.15 0.05 0.18 -0.55 8.29 8.13 3boyB1 TYR 69 HA 0.01 0.25 0.73 -0.75 4.56 4.80 3boyB1 TYR 69 HB2 -0.01 0.04 0.03 -0.04 3.06 3.07 3boyB1 TYR 69 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.02 3boyB1 TYR 69 HD2 -0.03 0.03 -0.00 -0.04 7.15 7.11 3boyB1 TYR 69 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.72 3boyB1 ARG 70 H 0.05 0.06 0.13 -0.55 8.46 8.15 3boyB1 ARG 70 HA -0.15 0.06 0.31 -0.75 4.34 3.80 3boyB1 ARG 70 HB2 -0.02 0.00 0.15 -0.04 1.90 2.00 3boyB1 ARG 70 HB3 -0.01 0.02 0.11 -0.04 1.80 1.87 3boyB1 ARG 70 HG2 -0.05 0.05 -0.20 -0.04 1.67 1.44 3boyB1 ARG 70 HG3 -0.05 -0.00 0.04 -0.04 1.67 1.62 3boyB1 ARG 70 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 3boyB1 ARG 70 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.20 3boyB1 GLU 71 H -0.01 0.14 -0.24 -0.55 8.60 7.95 3boyB1 GLU 71 HA -0.04 0.12 0.47 -0.75 4.29 4.09 3boyB1 GLU 71 HB2 0.01 0.12 0.02 -0.04 2.09 2.20 3boyB1 GLU 71 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 3boyB1 GLU 71 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.33 3boyB1 GLU 71 HG3 0.00 -0.05 0.02 -0.04 2.34 2.26 3boyB1 SER 72 H 0.01 0.17 -0.17 -0.55 8.46 7.93 3boyB1 SER 72 HA 0.03 0.05 0.49 -0.75 4.49 4.31 3boyB1 SER 72 HB2 0.14 0.09 0.16 -0.04 3.95 4.30 3boyB1 SER 72 HB3 0.13 -0.06 -0.02 -0.04 3.93 3.93 3boyB1 HIS 73 H -0.22 0.66 -0.21 -0.55 8.41 8.10 3boyB1 HIS 73 HA -0.21 0.00 0.35 -0.75 4.63 4.02 3boyB1 HIS 73 HB2 -1.28 -0.04 -0.03 -0.04 3.26 1.88 3boyB1 HIS 73 HB3 -0.37 0.17 0.08 -0.04 3.20 3.03 3boyB1 HIS 73 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3boyB1 HIS 73 HE1 -0.13 0.01 -0.04 -0.04 7.75 7.55 3boyB1 ALA 74 H -0.06 0.47 -0.11 -0.55 8.40 8.16 3boyB1 ALA 74 HA -0.12 0.00 0.37 -0.75 4.34 3.84 3boyB1 ALA 74 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 3boyB1 LEU 75 H -0.02 0.55 -0.26 -0.55 8.37 8.09 3boyB1 LEU 75 HA -0.01 0.02 0.32 -0.75 4.35 3.92 3boyB1 LEU 75 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 3boyB1 LEU 75 HB3 0.01 0.09 0.08 -0.04 1.64 1.79 3boyB1 LEU 75 HG -0.02 -0.05 -0.31 -0.04 1.64 1.22 3boyB1 LEU 75 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3boyB1 LEU 75 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 3boyB1 TYR 76 H 0.05 0.62 -0.19 -0.55 8.29 8.22 3boyB1 TYR 76 HA -0.11 -0.02 0.35 -0.75 4.56 4.03 3boyB1 TYR 76 HB2 -0.10 0.07 0.09 -0.04 3.06 3.08 3boyB1 TYR 76 HB3 -0.30 0.11 0.15 -0.04 2.98 2.90 3boyB1 TYR 76 HD2 -0.46 0.03 -0.11 -0.04 7.15 6.57 3boyB1 TYR 76 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.58 3boyB1 HIS 77 H -0.03 0.56 -0.17 -0.55 8.41 8.23 3boyB1 HIS 77 HA -0.12 -0.02 0.35 -0.75 4.63 4.09 3boyB1 HIS 77 HB2 -0.18 0.15 0.13 -0.04 3.26 3.33 3boyB1 HIS 77 HB3 -0.07 -0.02 0.02 -0.04 3.20 3.08 3boyB1 HIS 77 HD2 -1.14 0.14 0.00 -0.04 6.97 5.93 3boyB1 HIS 77 HE1 0.10 -0.01 -0.02 -0.04 7.75 7.78 3boyB1 ALA 78 H -0.01 0.57 -0.21 -0.55 8.40 8.21 3boyB1 ALA 78 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 3boyB1 ALA 78 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 3boyB1 THR 79 H -0.12 0.68 -0.23 -0.55 8.28 8.06 3boyB1 THR 79 HA -0.09 0.00 0.36 -0.75 4.39 3.90 3boyB1 THR 79 HB -0.28 0.11 0.12 -0.04 4.32 4.22 3boyB1 THR 79 HG23 -0.17 -0.04 -0.14 -0.04 1.22 0.83 3boyB1 MET 80 H -0.30 0.64 -0.11 -0.55 8.47 8.15 3boyB1 MET 80 HA -0.23 -0.04 0.31 -0.75 4.52 3.81 3boyB1 MET 80 HB2 -0.11 0.15 0.14 -0.04 2.15 2.29 3boyB1 MET 80 HB3 -0.08 -0.05 -0.03 -0.04 2.03 1.83 3boyB1 MET 80 HG2 -0.93 0.24 0.01 -0.04 2.63 1.90 3boyB1 MET 80 HG3 -0.38 -0.04 -0.05 -0.04 2.56 2.05 3boyB1 MET 80 HE3 -0.46 -0.03 -0.13 -0.04 2.10 1.45 3boyB1 GLU 81 H 0.00 0.55 -0.24 -0.55 8.60 8.37 3boyB1 GLU 81 HA 0.23 0.01 0.44 -0.75 4.29 4.21 3boyB1 GLU 81 HB2 0.06 0.03 0.22 -0.04 2.09 2.36 3boyB1 GLU 81 HB3 0.08 -0.01 0.15 -0.04 1.99 2.16 3boyB1 GLU 81 HG2 0.11 -0.06 0.04 -0.04 2.34 2.38 3boyB1 GLU 81 HG3 0.09 0.28 0.09 -0.04 2.34 2.75 3boyB1 ALA 82 H 0.01 0.58 -0.18 -0.55 8.40 8.26 3boyB1 ALA 82 HA 0.06 -0.05 0.10 -0.75 4.34 3.69 3boyB1 ALA 82 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 3boyB1 LEU 83 H -0.05 0.59 -0.31 -0.55 8.37 8.05 3boyB1 LEU 83 HA -0.04 -0.01 0.30 -0.75 4.35 3.86 3boyB1 LEU 83 HB2 -0.15 0.17 0.09 -0.04 1.64 1.71 3boyB1 LEU 83 HB3 -0.13 -0.10 -0.04 -0.04 1.64 1.33 3boyB1 LEU 83 HG -0.10 0.12 -0.11 -0.04 1.64 1.52 3boyB1 LEU 83 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.57 3boyB1 LEU 83 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.62 3boyB1 HIS 84 H 0.07 0.47 -0.41 -0.55 8.41 8.00 3boyB1 HIS 84 HA 0.01 -0.07 0.34 -0.75 4.63 4.16 3boyB1 HIS 84 HB2 0.01 0.28 0.19 -0.04 3.26 3.70 3boyB1 HIS 84 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.13 3boyB1 HIS 84 HD2 0.01 -0.07 -0.02 -0.04 6.97 6.85 3boyB1 HIS 84 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.62 3boyB1 GLY 85 H 0.11 0.34 -0.19 -0.55 8.43 8.14 3boyB1 GLY 85 HA2 0.09 0.01 0.46 -0.51 4.01 4.06 3boyB1 GLY 85 HA3 0.10 0.01 0.47 -0.51 4.01 4.09 3boyB1 VAL 86 H 0.05 0.16 -0.30 -0.55 8.24 7.60 3boyB1 VAL 86 HA 0.06 0.03 0.43 -0.75 4.13 3.90 3boyB1 VAL 86 HB -0.01 0.03 0.02 -0.04 2.12 2.12 3boyB1 VAL 86 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 3boyB1 VAL 86 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 3boyB1 THR 87 H 0.01 0.42 -0.13 -0.55 8.28 8.03 3boyB1 THR 87 HA 0.01 0.16 0.50 -0.75 4.39 4.30 3boyB1 THR 87 HB -0.02 0.27 0.05 -0.04 4.32 4.58 3boyB1 THR 87 HG23 -0.04 -0.04 -0.13 -0.04 1.22 0.96 3boyB1 ARG 88 H 0.06 0.59 -0.01 -0.55 8.46 8.55 3boyB1 ARG 88 HA 0.08 0.04 0.33 -0.75 4.34 4.04 3boyB1 ARG 88 HB2 0.06 0.08 -0.34 -0.04 1.90 1.66 3boyB1 ARG 88 HB3 0.05 -0.07 0.14 -0.04 1.80 1.88 3boyB1 ARG 88 HG2 0.06 -0.11 0.04 -0.04 1.67 1.63 3boyB1 ARG 88 HG3 0.07 0.17 -0.06 -0.04 1.67 1.81 3boyB1 ARG 88 HD2 0.07 -0.10 -0.01 -0.04 3.22 3.14 3boyB1 ARG 88 HD3 0.09 0.02 0.06 -0.04 3.22 3.34 3boyB1 GLY 89 H 0.08 0.03 -0.24 -0.55 8.43 7.76 3boyB1 GLY 89 HA2 0.08 -0.04 0.25 -0.51 4.01 3.79 3boyB1 GLY 89 HA3 0.05 0.25 0.83 -0.51 4.01 4.63 3boyB1 GLU 90 H 0.02 0.47 -0.18 -0.55 8.60 8.36 3boyB1 GLU 90 HA 0.01 0.14 0.82 -0.75 4.29 4.51 3boyB1 GLU 90 HB2 0.01 0.10 0.10 -0.04 2.09 2.25 3boyB1 GLU 90 HB3 0.00 -0.06 -0.06 -0.04 1.99 1.83 3boyB1 GLU 90 HG2 0.02 0.01 -0.35 -0.04 2.34 1.97 3boyB1 GLU 90 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 3boyB1 MET 91 H -0.03 0.19 -0.06 -0.55 8.47 8.02 3boyB1 MET 91 HA -0.07 0.14 0.26 -0.75 4.52 4.09 3boyB1 MET 91 HB2 -0.14 0.02 0.01 -0.04 2.15 2.01 3boyB1 MET 91 HB3 -0.07 -0.03 0.17 -0.04 2.03 2.06 3boyB1 MET 91 HG2 -0.11 -0.06 -0.05 -0.04 2.63 2.37 3boyB1 MET 91 HG3 -0.18 0.07 -0.14 -0.04 2.56 2.26 3boyB1 MET 91 HE3 -0.59 0.00 -0.13 -0.04 2.10 1.34 3boyB1 LEU 92 H -0.02 0.83 -0.03 -0.55 8.37 8.61 3boyB1 LEU 92 HA -0.02 0.01 0.78 -0.75 4.35 4.36 3boyB1 LEU 92 HB2 -0.01 0.14 -0.13 -0.04 1.64 1.60 3boyB1 LEU 92 HB3 -0.01 -0.11 -0.12 -0.04 1.64 1.36 3boyB1 LEU 92 HG -0.01 -0.11 -0.57 -0.04 1.64 0.91 3boyB1 LEU 92 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 3boyB1 LEU 92 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 3boyB1 LEU 93 H -0.02 -0.03 0.06 -0.55 8.37 7.83 3boyB1 LEU 93 HA -0.03 0.32 0.83 -0.75 4.35 4.72 3boyB1 LEU 93 HB2 -0.04 -0.14 -0.01 -0.04 1.64 1.42 3boyB1 LEU 93 HB3 -0.04 0.23 0.04 -0.04 1.64 1.83 3boyB1 LEU 93 HG -0.04 -0.13 -0.38 -0.04 1.64 1.05 3boyB1 LEU 93 HD13 -0.06 -0.02 -0.34 -0.04 0.93 0.47 3boyB1 LEU 93 HD23 -0.04 0.09 -0.24 -0.04 0.89 0.65 3boyB1 GLY 94 H -0.02 0.56 0.38 -0.55 8.43 8.79 3boyB1 GLY 94 HA2 -0.02 0.12 0.49 -0.51 4.01 4.09 3boyB1 GLY 94 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 3boyB1 SER 95 H -0.00 -0.01 -0.11 -0.55 8.46 7.78 3boyB1 SER 95 HA -0.00 0.13 0.55 -0.75 4.49 4.42 3boyB1 SER 95 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 3boyB1 SER 95 HB3 0.01 -0.03 0.11 -0.04 3.93 3.97 3boyB1 LEU 96 H -0.01 0.34 -0.48 -0.55 8.37 7.68 3boyB1 LEU 96 HA -0.00 0.19 0.85 -0.75 4.35 4.63 3boyB1 LEU 96 HB2 -0.01 0.12 -0.04 -0.04 1.64 1.67 3boyB1 LEU 96 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 3boyB1 LEU 96 HG -0.00 -0.18 -0.25 -0.04 1.64 1.16 3boyB1 LEU 96 HD13 0.00 0.03 -0.04 -0.04 0.93 0.89 3boyB1 LEU 96 HD23 0.00 0.03 -0.12 -0.04 0.89 0.77 3boyB1 LEU 97 H -0.01 0.45 -0.27 -0.55 8.37 8.00 3boyB1 LEU 97 HA -0.01 -0.00 0.35 -0.75 4.35 3.93 3boyB1 LEU 97 HB2 -0.01 -0.03 -0.17 -0.04 1.64 1.39 3boyB1 LEU 97 HB3 -0.01 0.11 0.08 -0.04 1.64 1.77 3boyB1 LEU 97 HG -0.01 -0.03 0.15 -0.04 1.64 1.71 3boyB1 LEU 97 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.93 3boyB1 LEU 97 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3boyB1 ARG 98 H -0.02 0.32 -0.26 -0.55 8.46 7.95 3boyB1 ARG 98 HA -0.04 0.28 0.74 -0.75 4.34 4.57 3boyB1 ARG 98 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.89 3boyB1 ARG 98 HB3 -0.03 0.10 -0.19 -0.04 1.80 1.63 3boyB1 ARG 98 HG2 -0.02 0.04 -0.10 -0.04 1.67 1.55 3boyB1 ARG 98 HG3 -0.04 -0.18 -0.15 -0.04 1.67 1.26 3boyB1 ARG 98 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3boyB1 ARG 98 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 3boyB1 THR 99 H -0.05 0.66 0.29 -0.55 8.28 8.63 3boyB1 THR 99 HA -0.05 0.07 0.91 -0.75 4.39 4.57 3boyB1 THR 99 HB -0.04 -0.04 -0.23 -0.04 4.32 3.97 3boyB1 THR 99 HG23 -0.05 0.02 -0.29 -0.04 1.22 0.86 3boyB1 VAL 100 H -0.05 0.51 0.32 -0.55 8.24 8.47 3boyB1 VAL 100 HA -0.08 0.40 1.19 -0.75 4.13 4.89 3boyB1 VAL 100 HB -0.07 0.06 -0.09 -0.04 2.12 1.97 3boyB1 VAL 100 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 3boyB1 VAL 100 HG23 -0.05 -0.03 -0.10 -0.04 0.95 0.73 3boyB1 GLY 101 H -0.09 0.65 0.31 -0.55 8.43 8.74 3boyB1 GLY 101 HA2 -0.05 0.06 0.91 -0.51 4.01 4.42 3boyB1 GLY 101 HA3 -0.07 -0.00 0.38 -0.51 4.01 3.80 3boyB1 LEU 102 H -0.03 0.75 0.37 -0.55 8.37 8.92 3boyB1 LEU 102 HA -0.12 0.24 1.06 -0.75 4.35 4.78 3boyB1 LEU 102 HB2 0.04 -0.01 0.01 -0.04 1.64 1.64 3boyB1 LEU 102 HB3 0.04 0.11 -0.10 -0.04 1.64 1.64 3boyB1 LEU 102 HG -0.06 -0.12 -0.46 -0.04 1.64 0.97 3boyB1 LEU 102 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3boyB1 LEU 102 HD23 -0.10 0.02 -0.36 -0.04 0.89 0.41 3boyB1 ARG 103 H -0.06 0.80 0.49 -0.55 8.46 9.14 3boyB1 ARG 103 HA -0.10 0.19 0.94 -0.75 4.34 4.60 3boyB1 ARG 103 HB2 0.04 0.03 0.24 -0.04 1.90 2.16 3boyB1 ARG 103 HB3 -0.06 0.06 0.19 -0.04 1.80 1.95 3boyB1 ARG 103 HG2 -0.07 -0.01 0.15 -0.04 1.67 1.70 3boyB1 ARG 103 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 3boyB1 ARG 103 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 3boyB1 ARG 103 HD3 0.03 0.05 0.03 -0.04 3.22 3.28 3boyB1 PHE 104 H -0.42 0.60 0.29 -0.55 8.34 8.25 3boyB1 PHE 104 HA 0.00 0.36 1.01 -0.75 4.62 5.24 3boyB1 PHE 104 HB2 -0.00 0.05 0.04 -0.04 3.15 3.20 3boyB1 PHE 104 HB3 -0.02 -0.05 -0.19 -0.04 3.06 2.77 3boyB1 PHE 104 HD2 -0.01 0.03 -0.46 -0.04 7.28 6.79 3boyB1 PHE 104 HE2 -0.01 0.03 -0.36 -0.04 7.38 7.00 3boyB1 PHE 104 HZ -0.00 0.10 -0.24 -0.04 7.32 7.13 3boyB1 ALA 105 H 0.19 0.56 0.37 -0.55 8.40 8.98 3boyB1 ALA 105 HA 0.08 0.33 0.94 -0.75 4.34 4.94 3boyB1 ALA 105 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 3boyB1 VAL 106 H 0.12 0.59 0.32 -0.55 8.24 8.72 3boyB1 VAL 106 HA 0.08 0.36 1.08 -0.75 4.13 4.89 3boyB1 VAL 106 HB 0.11 -0.05 0.09 -0.04 2.12 2.22 3boyB1 VAL 106 HG13 0.06 0.00 -0.14 -0.04 0.97 0.86 3boyB1 VAL 106 HG23 0.09 -0.02 -0.15 -0.04 0.95 0.84 3boyB1 LEU 107 H 0.05 0.57 0.34 -0.55 8.37 8.78 3boyB1 LEU 107 HA 0.07 0.34 1.03 -0.75 4.35 5.04 3boyB1 LEU 107 HB2 -0.08 -0.04 0.11 -0.04 1.64 1.60 3boyB1 LEU 107 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.37 3boyB1 LEU 107 HG -0.21 0.07 -0.03 -0.04 1.64 1.43 3boyB1 LEU 107 HD13 -0.09 0.01 -0.19 -0.04 0.93 0.61 3boyB1 LEU 107 HD23 -0.65 0.00 -0.15 -0.04 0.89 0.05 3boyB1 ARG 108 H 0.28 0.65 0.34 -0.55 8.46 9.17 3boyB1 ARG 108 HA 0.27 0.30 1.19 -0.75 4.34 5.34 3boyB1 ARG 108 HB2 0.14 -0.04 -0.08 -0.04 1.90 1.88 3boyB1 ARG 108 HB3 0.16 -0.02 0.22 -0.04 1.80 2.12 3boyB1 ARG 108 HG2 0.16 -0.00 -0.03 -0.04 1.67 1.76 3boyB1 ARG 108 HG3 0.12 -0.07 -0.02 -0.04 1.67 1.66 3boyB1 ARG 108 HD2 0.08 0.37 0.10 -0.04 3.22 3.73 3boyB1 ARG 108 HD3 0.09 -0.04 0.02 -0.04 3.22 3.25 3boyB1 GLY 109 H 0.40 0.66 0.43 -0.55 8.43 9.37 3boyB1 GLY 109 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 3boyB1 GLY 109 HA3 -0.31 0.12 0.58 -0.51 4.01 3.89 3boyB1 ASN 110 H -0.32 0.23 0.13 -0.55 8.53 8.03 3boyB1 ASN 110 HA 0.26 0.22 0.97 -0.75 4.76 5.45 3boyB1 ASN 110 HB2 0.08 -0.00 -0.06 -0.04 2.88 2.85 3boyB1 ASN 110 HB3 -0.07 -0.01 0.17 -0.04 2.79 2.84 3boyB1 ASN 110 HD21 0.14 0.16 0.07 -0.04 7.03 7.36 3boyB1 ASN 110 HD22 0.08 -0.05 0.04 -0.04 7.74 7.77 3boyB1 PRO 111 HA 0.10 0.26 0.63 -0.51 4.44 4.92 3boyB1 PRO 111 HB2 -0.33 -0.11 0.15 -0.04 2.28 1.95 3boyB1 PRO 111 HB3 0.10 -0.08 0.22 -0.04 2.02 2.21 3boyB1 PRO 111 HG2 -1.01 0.00 -0.00 -0.04 2.03 0.98 3boyB1 PRO 111 HG3 -0.17 -0.03 0.05 -0.04 2.03 1.84 3boyB1 PRO 111 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 3boyB1 PRO 111 HD3 0.23 0.32 0.33 -0.04 3.65 4.48 3boyB1 TYR 112 H 0.07 0.12 -0.32 -0.55 8.29 7.62 3boyB1 TYR 112 HA -0.02 0.06 0.77 -0.75 4.56 4.62 3boyB1 TYR 112 HB2 -0.02 0.08 0.01 -0.04 3.06 3.09 3boyB1 TYR 112 HB3 -0.03 -0.04 0.08 -0.04 2.98 2.96 3boyB1 TYR 112 HD2 -0.22 0.10 -0.26 -0.04 7.15 6.72 3boyB1 TYR 112 HE2 -1.37 -0.00 -0.08 -0.04 6.85 5.36 3boyB1 GLU 113 H 0.17 0.78 0.26 -0.55 8.60 9.26 3boyB1 GLU 113 HA 0.27 0.04 0.46 -0.75 4.29 4.31 3boyB1 GLU 113 HB2 0.07 0.06 0.14 -0.04 2.09 2.32 3boyB1 GLU 113 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 3boyB1 GLU 113 HG2 -0.09 -0.06 -0.00 -0.04 2.34 2.14 3boyB1 GLU 113 HG3 -0.00 0.08 -0.21 -0.04 2.34 2.17 3boyB1 SER 114 H 0.13 0.12 -0.14 -0.55 8.46 8.02 3boyB1 SER 114 HA 0.05 0.12 0.55 -0.75 4.49 4.45 3boyB1 SER 114 HB2 0.04 0.08 0.04 -0.04 3.95 4.06 3boyB1 SER 114 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 3boyB1 GLU 115 H 0.04 0.22 0.20 -0.55 8.60 8.51 3boyB1 GLU 115 HA 0.04 0.17 0.45 -0.75 4.29 4.20 3boyB1 GLU 115 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 3boyB1 GLU 115 HB3 0.02 0.03 0.09 -0.04 1.99 2.08 3boyB1 GLU 115 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 3boyB1 GLU 115 HG3 0.02 0.01 0.14 -0.04 2.34 2.47 3boyB1 ALA 116 H 0.04 0.03 -0.36 -0.55 8.40 7.57 3boyB1 ALA 116 HA 0.03 0.11 0.36 -0.75 4.34 4.09 3boyB1 ALA 116 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3boyB1 GLU 117 H 0.09 0.36 -0.55 -0.55 8.60 7.94 3boyB1 GLU 117 HA 0.11 0.05 0.47 -0.75 4.29 4.17 3boyB1 GLU 117 HB2 0.19 0.15 0.04 -0.04 2.09 2.43 3boyB1 GLU 117 HB3 0.15 -0.03 0.05 -0.04 1.99 2.12 3boyB1 GLU 117 HG2 -0.03 -0.09 -0.03 -0.04 2.34 2.15 3boyB1 GLU 117 HG3 -0.40 -0.04 0.00 -0.04 2.34 1.86 3boyB1 GLY 118 H 0.13 0.28 -0.36 -0.55 8.43 7.93 3boyB1 GLY 118 HA2 0.10 0.05 0.29 -0.51 4.01 3.94 3boyB1 GLY 118 HA3 0.10 0.01 0.36 -0.51 4.01 3.96 3boyB1 ASP 119 H 0.08 0.07 0.18 -0.55 8.40 8.17 3boyB1 ASP 119 HA 0.24 0.09 0.35 -0.75 4.63 4.56 3boyB1 ASP 119 HB2 0.05 -0.04 0.14 -0.04 2.71 2.82 3boyB1 ASP 119 HB3 0.11 0.08 -0.03 -0.04 2.70 2.82 3boyB1 TRP 120 H 0.46 0.70 0.38 -0.55 7.97 8.96 3boyB1 TRP 120 HA 0.13 0.03 0.92 -0.75 4.62 4.94 3boyB1 TRP 120 HB2 0.20 0.05 0.16 -0.04 3.23 3.60 3boyB1 TRP 120 HB3 0.16 -0.00 0.10 -0.04 3.23 3.45 3boyB1 TRP 120 HD1 0.20 0.10 -0.51 -0.04 7.22 6.97 3boyB1 TRP 120 HE1 0.08 0.31 -0.03 -0.04 10.20 10.52 3boyB1 TRP 120 HE3 0.18 0.03 -0.31 -0.04 7.59 7.44 3boyB1 TRP 120 HZ2 -0.10 0.02 -0.00 -0.04 7.44 7.32 3boyB1 TRP 120 HZ3 0.17 0.01 -0.12 -0.04 7.13 7.14 3boyB1 TRP 120 HH2 0.06 -0.01 -0.02 -0.04 7.19 7.17 3boyB1 ILE 121 H 0.28 0.69 0.39 -0.55 8.25 9.05 3boyB1 ILE 121 HA 0.20 0.39 1.19 -0.75 4.18 5.21 3boyB1 ILE 121 HB 0.09 -0.01 -0.21 -0.04 1.89 1.72 3boyB1 ILE 121 HG12 0.06 -0.07 -0.23 -0.04 1.49 1.21 3boyB1 ILE 121 HG13 0.10 0.24 0.02 -0.04 1.21 1.53 3boyB1 ILE 121 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 3boyB1 ILE 121 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.69 3boyB1 ALA 122 H 0.11 0.69 0.38 -0.55 8.40 9.04 3boyB1 ALA 122 HA 0.09 0.32 1.06 -0.75 4.34 5.06 3boyB1 ALA 122 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.36 3boyB1 VAL 123 H 0.05 0.62 0.32 -0.55 8.24 8.68 3boyB1 VAL 123 HA 0.05 0.31 1.05 -0.75 4.13 4.79 3boyB1 VAL 123 HB 0.01 -0.02 -0.00 -0.04 2.12 2.06 3boyB1 VAL 123 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.69 3boyB1 VAL 123 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 3boyB1 SER 124 H 0.08 0.66 0.35 -0.55 8.46 9.00 3boyB1 SER 124 HA 0.08 0.30 1.20 -0.75 4.49 5.31 3boyB1 SER 124 HB2 0.06 0.01 -0.01 -0.04 3.95 3.97 3boyB1 SER 124 HB3 0.09 0.03 -0.04 -0.04 3.93 3.97 3boyB1 LEU 125 H 0.11 0.69 0.42 -0.55 8.37 9.05 3boyB1 LEU 125 HA 0.11 0.34 1.13 -0.75 4.35 5.17 3boyB1 LEU 125 HB2 0.05 -0.07 -0.04 -0.04 1.64 1.54 3boyB1 LEU 125 HB3 0.03 0.01 -0.08 -0.04 1.64 1.56 3boyB1 LEU 125 HG 0.04 -0.03 -0.38 -0.04 1.64 1.23 3boyB1 LEU 125 HD13 -0.01 0.01 -0.31 -0.04 0.93 0.57 3boyB1 LEU 125 HD23 0.04 0.04 -0.21 -0.04 0.89 0.71 3boyB1 TYR 126 H 0.03 0.66 0.36 -0.55 8.29 8.79 3boyB1 TYR 126 HA -0.41 0.30 0.91 -0.75 4.56 4.60 3boyB1 TYR 126 HB2 -0.42 0.01 0.01 -0.04 3.06 2.61 3boyB1 TYR 126 HB3 -0.18 -0.01 0.04 -0.04 2.98 2.79 3boyB1 TYR 126 HD2 -1.20 0.03 0.04 -0.04 7.15 5.98 3boyB1 TYR 126 HE2 -0.19 -0.04 0.01 -0.04 6.85 6.58 3boyB1 GLY 127 H -0.78 0.58 0.32 -0.55 8.43 7.99 3boyB1 GLY 127 HA2 -0.79 -0.00 0.35 -0.51 4.01 3.06 3boyB1 GLY 127 HA3 -0.36 0.32 0.92 -0.51 4.01 4.37 3boyB1 THR 128 H -0.21 0.52 0.40 -0.55 8.28 8.44 3boyB1 THR 128 HA -0.15 0.28 1.05 -0.75 4.39 4.82 3boyB1 THR 128 HB -0.10 0.06 -0.05 -0.04 4.32 4.19 3boyB1 THR 128 HG23 -0.12 -0.02 -0.28 -0.04 1.22 0.76 3boyB1 ILE 129 H -0.16 0.76 0.39 -0.55 8.25 8.69 3boyB1 ILE 129 HA -0.11 0.29 0.92 -0.75 4.18 4.53 3boyB1 ILE 129 HB -0.08 -0.05 -0.07 -0.04 1.89 1.64 3boyB1 ILE 129 HG12 -0.10 -0.00 -0.04 -0.04 1.49 1.31 3boyB1 ILE 129 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.07 3boyB1 ILE 129 HG23 -0.19 0.03 -0.01 -0.04 0.93 0.72 3boyB1 ILE 129 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 3boyB1 GLY 130 H -0.10 0.45 0.38 -0.55 8.43 8.61 3boyB1 GLY 130 HA2 -0.15 0.03 0.68 -0.51 4.01 4.06 3boyB1 GLY 130 HA3 -0.10 0.13 0.53 -0.51 4.01 4.06 3boyB1 ALA 131 H -0.05 0.30 0.34 -0.55 8.40 8.45 3boyB1 ALA 131 HA -0.03 0.33 0.72 -0.75 4.34 4.61 3boyB1 ALA 131 HB3 -0.02 -0.01 0.18 -0.04 1.41 1.52 3boyB1 PRO 132 HA -0.03 0.09 0.45 -0.51 4.44 4.44 3boyB1 PRO 132 HB2 -0.02 -0.01 0.18 -0.04 2.28 2.39 3boyB1 PRO 132 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.95 3boyB1 PRO 132 HG2 -0.01 0.02 0.02 -0.04 2.03 2.01 3boyB1 PRO 132 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 3boyB1 PRO 132 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 3boyB1 PRO 132 HD3 -0.02 0.26 0.03 -0.04 3.65 3.88 3boyB1 ILE 133 H -0.03 0.62 -0.65 -0.55 8.25 7.64 3boyB1 ILE 133 HA -0.02 0.11 0.73 -0.75 4.18 4.26 3boyB1 ILE 133 HB -0.01 -0.03 -0.01 -0.04 1.89 1.79 3boyB1 ILE 133 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.44 3boyB1 ILE 133 HG13 -0.01 -0.04 -0.56 -0.04 1.21 0.56 3boyB1 ILE 133 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.81 3boyB1 ILE 133 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 3boyB1 LYS 134 H -0.02 0.12 0.02 -0.55 8.42 8.00 3boyB1 LYS 134 HA -0.02 0.00 0.26 -0.75 4.32 3.81 3boyB1 LYS 134 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 3boyB1 LYS 134 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 3boyB1 LYS 134 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.31 3boyB1 LYS 134 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 3boyB1 LYS 134 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 3boyB1 LYS 134 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3boyB1 LYS 134 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3boyB1 LYS 134 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 3boyB1 GLY 135 H -0.02 0.12 0.09 -0.55 8.43 8.07 3boyB1 GLY 135 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 3boyB1 GLY 135 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14 3boyB1 LEU 136 H -0.02 0.59 -0.35 -0.55 8.37 8.04 3boyB1 LEU 136 HA -0.01 0.10 0.70 -0.75 4.35 4.39 3boyB1 LEU 136 HB2 -0.02 0.10 0.23 -0.04 1.64 1.91 3boyB1 LEU 136 HB3 -0.02 -0.07 0.22 -0.04 1.64 1.73 3boyB1 LEU 136 HG -0.01 0.06 -0.06 -0.04 1.64 1.59 3boyB1 LEU 136 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3boyB1 LEU 136 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 3boyB1 GLU 137 H -0.01 0.55 -0.03 -0.55 8.60 8.56 3boyB1 GLU 137 HA -0.13 0.17 0.94 -0.75 4.29 4.52 3boyB1 GLU 137 HB2 -0.10 0.08 -0.14 -0.04 2.09 1.90 3boyB1 GLU 137 HB3 -0.07 0.00 -0.44 -0.04 1.99 1.44 3boyB1 GLU 137 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.12 3boyB1 GLU 137 HG3 -0.03 0.03 -0.26 -0.04 2.34 2.04 3boyB1 HIS 138 H -0.35 0.61 0.42 -0.55 8.41 8.54 3boyB1 HIS 138 HA 0.00 0.10 0.51 -0.75 4.63 4.49 3boyB1 HIS 138 HB2 0.03 -0.09 0.27 -0.04 3.26 3.43 3boyB1 HIS 138 HB3 0.01 0.03 0.14 -0.04 3.20 3.33 3boyB1 HIS 138 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.88 3boyB1 HIS 138 HE1 0.03 0.03 0.02 -0.04 7.75 7.78 3boyB1 GLU 139 H 0.19 0.07 0.22 -0.55 8.60 8.53 3boyB1 GLU 139 HA -0.05 0.24 0.70 -0.75 4.29 4.43 3boyB1 GLU 139 HB2 0.23 -0.06 0.15 -0.04 2.09 2.37 3boyB1 GLU 139 HB3 0.24 0.05 0.12 -0.04 1.99 2.36 3boyB1 GLU 139 HG2 0.08 0.06 0.08 -0.04 2.34 2.53 3boyB1 GLU 139 HG3 0.09 -0.09 0.08 -0.04 2.34 2.39 3boyB1 THR 140 H -0.19 0.61 0.39 -0.55 8.28 8.53 3boyB1 THR 140 HA 0.20 0.17 0.69 -0.75 4.39 4.69 3boyB1 THR 140 HB 0.03 0.07 -0.22 -0.04 4.32 4.17 3boyB1 THR 140 HG23 -0.10 -0.04 -0.42 -0.04 1.22 0.62 3boyB1 PHE 141 H 0.27 0.41 0.14 -0.55 8.34 8.61 3boyB1 PHE 141 HA 0.13 0.32 0.97 -0.75 4.62 5.29 3boyB1 PHE 141 HB2 0.08 -0.02 -0.01 -0.04 3.15 3.15 3boyB1 PHE 141 HB3 0.08 -0.03 -0.06 -0.04 3.06 3.01 3boyB1 PHE 141 HD2 0.11 -0.03 -0.15 -0.04 7.28 7.17 3boyB1 PHE 141 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 3boyB1 PHE 141 HZ -0.20 -0.01 -0.02 -0.04 7.32 7.04 3boyB1 GLY 142 H 0.20 0.56 0.34 -0.55 8.43 9.00 3boyB1 GLY 142 HA2 0.13 0.04 0.58 -0.51 4.01 4.25 3boyB1 GLY 142 HA3 0.09 0.26 0.46 -0.51 4.01 4.32 3boyB1 VAL 143 H 0.08 0.25 0.22 -0.55 8.24 8.24 3boyB1 VAL 143 HA 0.07 0.38 0.95 -0.75 4.13 4.78 3boyB1 VAL 143 HB 0.05 -0.04 0.09 -0.04 2.12 2.19 3boyB1 VAL 143 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.80 3boyB1 VAL 143 HG23 0.09 -0.02 -0.15 -0.04 0.95 0.83 3boyB1 GLY 144 H 0.05 0.68 0.36 -0.55 8.43 8.98 3boyB1 GLY 144 HA2 0.07 0.14 0.89 -0.51 4.01 4.59 3boyB1 GLY 144 HA3 0.05 0.18 0.41 -0.51 4.01 4.14 3boyB1 ILE 145 H 0.10 0.23 0.21 -0.55 8.25 8.25 3boyB1 ILE 145 HA 0.15 0.38 1.13 -0.75 4.18 5.09 3boyB1 ILE 145 HB 0.15 -0.03 0.08 -0.04 1.89 2.05 3boyB1 ILE 145 HG12 0.11 0.03 -0.05 -0.04 1.49 1.54 3boyB1 ILE 145 HG13 0.08 -0.02 -0.61 -0.04 1.21 0.62 3boyB1 ILE 145 HG23 0.31 -0.00 -0.12 -0.04 0.93 1.08 3boyB1 ILE 145 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 3boyB1 ASN 146 H 0.21 0.69 0.40 -0.55 8.53 9.29 3boyB1 ASN 146 HA 0.15 0.11 0.79 -0.75 4.76 5.07 3boyB1 ASN 146 HB2 0.02 -0.07 -0.24 -0.04 2.88 2.55 3boyB1 ASN 146 HB3 -0.07 0.04 -0.04 -0.04 2.79 2.68 3boyB1 ASN 146 HD21 -0.19 -0.06 0.05 -0.04 7.03 6.79 3boyB1 ASN 146 HD22 -0.09 0.27 0.16 -0.04 7.74 8.05 3boyB1 HIS 147 H -0.37 0.11 0.19 -0.55 8.41 7.79 3boyB1 HIS 147 HA -1.43 0.16 0.82 -0.75 4.63 3.42 3boyB1 HIS 147 HB2 -0.95 0.08 0.12 -0.04 3.26 2.47 3boyB1 HIS 147 HB3 -1.93 0.01 0.13 -0.04 3.20 1.37 3boyB1 HIS 147 HD2 -0.24 -0.01 -0.13 -0.04 6.97 6.55 3boyB1 HIS 147 HE1 -0.10 0.00 0.04 -0.04 7.75 7.65 3boyB1 ILE 148 H -0.33 0.67 0.21 -0.55 8.25 8.25 3boyB1 ILE 148 HA -0.18 0.15 0.61 -0.75 4.18 4.00 3boyB1 ILE 148 HB -0.08 0.03 -0.39 -0.04 1.89 1.41 3boyB1 ILE 148 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.39 3boyB1 ILE 148 HG13 -0.07 -0.02 0.03 -0.04 1.21 1.11 3boyB1 ILE 148 HG23 0.02 0.01 -0.30 -0.04 0.93 0.62 3boyB1 ILE 148 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77