============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 -9.692 4.259 3.808 -99.200 -91.000 PHE 2 1.000 -8.352 -1.183 12.747 -99.200 -91.000 PHE 3 1.000 -14.851 -3.888 9.552 -99.200 -91.000 TRP 13 1.040 -29.174 -20.729 24.825 -99.200 -91.000 TRP6 13 1.020 -29.938 -22.598 23.589 -99.200 -91.000 PHE 14 1.000 -34.774 -14.141 25.040 -99.200 -91.000 TRP 31 1.040 -35.544 -10.010 13.837 -99.200 -91.000 TRP6 31 1.020 -34.785 -10.113 16.072 -99.200 -91.000 TYR 54 0.840 -32.451 -12.926 10.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0vB1 HIS 5 HA 0.09 -0.06 0.21 -0.75 4.63 4.12 3h0vB1 HIS 5 HB2 0.05 -0.03 -0.01 -0.04 3.26 3.24 3h0vB1 HIS 5 HB3 0.06 -0.00 -0.04 -0.04 3.20 3.18 3h0vB1 HIS 5 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 3h0vB1 HIS 5 HE1 0.03 0.00 0.01 -0.04 7.75 7.75 3h0vB1 PHE 6 H 0.27 0.24 0.14 -0.55 8.34 8.44 3h0vB1 PHE 6 HA 0.11 0.13 0.70 -0.75 4.62 4.80 3h0vB1 PHE 6 HB2 0.04 0.10 -0.11 -0.04 3.15 3.15 3h0vB1 PHE 6 HB3 0.04 -0.03 -0.02 -0.04 3.06 3.01 3h0vB1 PHE 6 HD2 0.02 0.03 -0.10 -0.04 7.28 7.18 3h0vB1 PHE 6 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 3h0vB1 PHE 6 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.15 3h0vB1 PHE 7 H -0.84 0.27 0.13 -0.55 8.34 7.34 3h0vB1 PHE 7 HA -0.31 0.16 0.79 -0.75 4.62 4.51 3h0vB1 PHE 7 HB2 -0.16 0.04 -0.15 -0.04 3.15 2.84 3h0vB1 PHE 7 HB3 -0.25 -0.03 0.03 -0.04 3.06 2.77 3h0vB1 PHE 7 HD2 -0.11 -0.04 -0.21 -0.04 7.28 6.88 3h0vB1 PHE 7 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.24 3h0vB1 PHE 7 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.20 3h0vB1 GLU 8 H -0.80 0.22 0.07 -0.55 8.60 7.54 3h0vB1 GLU 8 HA -0.24 0.03 0.67 -0.75 4.29 4.00 3h0vB1 GLU 8 HB2 0.07 -0.01 0.08 -0.04 2.09 2.19 3h0vB1 GLU 8 HB3 -0.27 0.06 0.19 -0.04 1.99 1.93 3h0vB1 GLU 8 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 3h0vB1 GLU 8 HG3 -0.05 0.09 -0.17 -0.04 2.34 2.17 3h0vB1 GLY 9 H -0.05 0.17 0.19 -0.55 8.43 8.20 3h0vB1 GLY 9 HA2 0.19 0.08 0.35 -0.51 4.01 4.11 3h0vB1 GLY 9 HA3 0.07 -0.01 0.30 -0.51 4.01 3.85 3h0vB1 THR 10 H 0.01 -0.02 -0.07 -0.55 8.28 7.65 3h0vB1 THR 10 HA 0.02 -0.03 0.34 -0.75 4.39 3.95 3h0vB1 THR 10 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 3h0vB1 THR 10 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 3h0vB1 GLU 11 H 0.01 0.03 0.18 -0.55 8.60 8.28 3h0vB1 GLU 11 HA -0.00 0.26 0.90 -0.75 4.29 4.70 3h0vB1 GLU 11 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.95 3h0vB1 GLU 11 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 3h0vB1 GLU 11 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 3h0vB1 GLU 11 HG3 0.03 0.20 -0.04 -0.04 2.34 2.49 3h0vB1 LYS 12 H -0.00 0.22 0.18 -0.55 8.42 8.26 3h0vB1 LYS 12 HA 0.00 0.10 0.70 -0.75 4.32 4.36 3h0vB1 LYS 12 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 3h0vB1 LYS 12 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 3h0vB1 LYS 12 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.35 3h0vB1 LYS 12 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 3h0vB1 LYS 12 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 3h0vB1 LYS 12 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3h0vB1 LYS 12 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3h0vB1 LYS 12 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 3h0vB1 LEU 13 H 0.01 0.20 0.12 -0.55 8.37 8.14 3h0vB1 LEU 13 HA -0.00 0.19 1.01 -0.75 4.35 4.80 3h0vB1 LEU 13 HB2 0.01 0.01 -0.06 -0.04 1.64 1.56 3h0vB1 LEU 13 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 3h0vB1 LEU 13 HG 0.01 0.01 -0.08 -0.04 1.64 1.53 3h0vB1 LEU 13 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 3h0vB1 LEU 13 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 3h0vB1 LEU 14 H -0.01 0.26 0.11 -0.55 8.37 8.18 3h0vB1 LEU 14 HA 0.01 0.17 0.93 -0.75 4.35 4.71 3h0vB1 LEU 14 HB2 0.01 0.03 -0.12 -0.04 1.64 1.51 3h0vB1 LEU 14 HB3 -0.00 0.00 0.07 -0.04 1.64 1.67 3h0vB1 LEU 14 HG 0.01 -0.04 -0.38 -0.04 1.64 1.19 3h0vB1 LEU 14 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3h0vB1 LEU 14 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3h0vB1 GLU 15 H 0.01 0.29 0.13 -0.55 8.60 8.49 3h0vB1 GLU 15 HA -0.05 0.16 0.85 -0.75 4.29 4.49 3h0vB1 GLU 15 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 3h0vB1 GLU 15 HB3 0.07 -0.00 0.06 -0.04 1.99 2.08 3h0vB1 GLU 15 HG2 0.14 -0.02 -0.31 -0.04 2.34 2.11 3h0vB1 GLU 15 HG3 -0.12 0.01 -0.01 -0.04 2.34 2.18 3h0vB1 VAL 16 H -0.12 0.25 0.11 -0.55 8.24 7.93 3h0vB1 VAL 16 HA -0.04 0.19 0.91 -0.75 4.13 4.43 3h0vB1 VAL 16 HB -0.13 -0.02 0.01 -0.04 2.12 1.93 3h0vB1 VAL 16 HG13 -0.79 0.00 -0.19 -0.04 0.97 -0.05 3h0vB1 VAL 16 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 3h0vB1 TRP 17 H 0.11 0.23 0.12 -0.55 7.97 7.88 3h0vB1 TRP 17 HA -0.01 0.12 0.90 -0.75 4.62 4.88 3h0vB1 TRP 17 HB2 -0.07 -0.01 0.14 -0.04 3.23 3.26 3h0vB1 TRP 17 HB3 -0.02 0.08 0.02 -0.04 3.23 3.27 3h0vB1 TRP 17 HD1 -0.05 -0.01 -0.16 -0.04 7.22 6.97 3h0vB1 TRP 17 HE1 -0.01 0.00 -0.09 -0.04 10.20 10.06 3h0vB1 TRP 17 HE3 0.03 0.05 0.03 -0.04 7.59 7.66 3h0vB1 TRP 17 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.37 3h0vB1 TRP 17 HZ3 0.02 0.00 0.02 -0.04 7.13 7.14 3h0vB1 TRP 17 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 3h0vB1 PHE 18 H 0.30 0.12 0.12 -0.55 8.34 8.33 3h0vB1 PHE 18 HA 0.10 0.22 0.84 -0.75 4.62 5.03 3h0vB1 PHE 18 HB2 0.05 -0.04 0.01 -0.04 3.15 3.14 3h0vB1 PHE 18 HB3 0.05 0.01 0.03 -0.04 3.06 3.11 3h0vB1 PHE 18 HD2 0.03 0.03 -0.03 -0.04 7.28 7.26 3h0vB1 PHE 18 HE2 0.03 0.02 -0.06 -0.04 7.38 7.34 3h0vB1 PHE 18 HZ 0.05 0.01 -0.07 -0.04 7.32 7.27 3h0vB1 SER 19 H 0.26 0.30 0.19 -0.55 8.46 8.67 3h0vB1 SER 19 HA 0.14 0.05 0.53 -0.75 4.49 4.45 3h0vB1 SER 19 HB2 0.08 0.04 0.09 -0.04 3.95 4.12 3h0vB1 SER 19 HB3 0.11 0.09 -0.11 -0.04 3.93 3.98 3h0vB1 ARG 20 H 0.07 0.11 0.09 -0.55 8.46 8.18 3h0vB1 ARG 20 HA 0.06 0.21 0.85 -0.75 4.34 4.70 3h0vB1 ARG 20 HB2 0.04 0.03 0.06 -0.04 1.90 2.00 3h0vB1 ARG 20 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 3h0vB1 ARG 20 HG2 0.03 0.05 -0.06 -0.04 1.67 1.64 3h0vB1 ARG 20 HG3 0.05 -0.08 -0.16 -0.04 1.67 1.43 3h0vB1 ARG 20 HD2 0.01 0.10 -0.11 -0.04 3.22 3.18 3h0vB1 ARG 20 HD3 0.01 -0.13 -0.12 -0.04 3.22 2.93 3h0vB1 GLN 21 H 0.03 0.26 0.06 -0.55 8.47 8.27 3h0vB1 GLN 21 HA 0.02 0.10 0.21 -0.75 4.36 3.94 3h0vB1 GLN 21 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 3h0vB1 GLN 21 HB3 0.03 0.24 0.03 -0.04 2.02 2.28 3h0vB1 GLN 21 HG2 0.03 -0.05 -0.26 -0.04 2.40 2.07 3h0vB1 GLN 21 HG3 0.02 0.00 -0.01 -0.04 2.39 2.36 3h0vB1 GLN 21 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 3h0vB1 GLN 21 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 3h0vB1 GLN 27 HA -0.01 -0.04 0.23 -0.75 4.36 3.79 3h0vB1 GLN 27 HB2 -0.00 -0.03 0.83 -0.04 2.15 2.91 3h0vB1 GLN 27 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 3h0vB1 GLN 27 HG2 -0.00 -0.02 0.23 -0.04 2.40 2.57 3h0vB1 GLN 27 HG3 -0.00 0.08 -0.01 -0.04 2.39 2.41 3h0vB1 GLN 27 HE21 0.01 0.01 0.10 -0.04 6.97 7.05 3h0vB1 GLN 27 HE22 0.01 0.02 0.27 -0.04 7.69 7.95 3h0vB1 GLY 28 H -0.01 0.21 0.05 -0.55 8.43 8.13 3h0vB1 GLY 28 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.76 3h0vB1 GLY 28 HA3 -0.02 0.17 0.77 -0.51 4.01 4.42 3h0vB1 SER 29 H -0.03 0.12 0.14 -0.55 8.46 8.14 3h0vB1 SER 29 HA -0.01 0.18 0.46 -0.75 4.49 4.37 3h0vB1 SER 29 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 3h0vB1 SER 29 HB3 -0.02 0.03 0.11 -0.04 3.93 4.02 3h0vB1 GLY 30 H -0.02 0.03 -0.17 -0.55 8.43 7.72 3h0vB1 GLY 30 HA2 0.00 -0.01 0.17 -0.51 4.01 3.67 3h0vB1 GLY 30 HA3 0.01 0.16 0.40 -0.51 4.01 4.08 3h0vB1 ASP 31 H -0.01 0.08 -0.17 -0.55 8.40 7.74 3h0vB1 ASP 31 HA 0.02 0.15 0.72 -0.75 4.63 4.77 3h0vB1 ASP 31 HB2 0.02 0.22 -0.36 -0.04 2.71 2.55 3h0vB1 ASP 31 HB3 0.01 -0.07 -0.04 -0.04 2.70 2.56 3h0vB1 LEU 32 H 0.02 0.25 0.12 -0.55 8.37 8.22 3h0vB1 LEU 32 HA -0.01 0.08 0.43 -0.75 4.35 4.10 3h0vB1 LEU 32 HB2 0.07 0.02 0.11 -0.04 1.64 1.80 3h0vB1 LEU 32 HB3 0.18 0.06 0.03 -0.04 1.64 1.88 3h0vB1 LEU 32 HG -0.03 -0.04 0.03 -0.04 1.64 1.56 3h0vB1 LEU 32 HD13 0.16 0.02 0.04 -0.04 0.93 1.11 3h0vB1 LEU 32 HD23 -0.21 0.01 0.00 -0.04 0.89 0.65 3h0vB1 ARG 33 H 0.06 0.07 -0.25 -0.55 8.46 7.79 3h0vB1 ARG 33 HA 0.18 0.11 0.39 -0.75 4.34 4.26 3h0vB1 ARG 33 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 3h0vB1 ARG 33 HB3 0.07 0.06 -0.10 -0.04 1.80 1.78 3h0vB1 ARG 33 HG2 0.05 0.07 -0.07 -0.04 1.67 1.67 3h0vB1 ARG 33 HG3 0.10 -0.00 -0.00 -0.04 1.67 1.73 3h0vB1 ARG 33 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 3h0vB1 ARG 33 HD3 0.06 -0.12 0.00 -0.04 3.22 3.12 3h0vB1 THR 34 H 0.03 0.24 -0.51 -0.55 8.28 7.49 3h0vB1 THR 34 HA 0.01 0.04 0.30 -0.75 4.39 3.98 3h0vB1 THR 34 HB -0.03 0.11 0.09 -0.04 4.32 4.45 3h0vB1 THR 34 HG23 -0.04 -0.03 -0.04 -0.04 1.22 1.07 3h0vB1 ILE 35 H -0.01 0.37 -0.41 -0.55 8.25 7.65 3h0vB1 ILE 35 HA -0.23 0.01 0.40 -0.75 4.18 3.60 3h0vB1 ILE 35 HB -0.25 0.08 0.13 -0.04 1.89 1.80 3h0vB1 ILE 35 HG12 -0.30 -0.04 0.02 -0.04 1.49 1.13 3h0vB1 ILE 35 HG13 -0.13 0.01 0.12 -0.04 1.21 1.17 3h0vB1 ILE 35 HG23 -1.30 0.00 -0.10 -0.04 0.93 -0.51 3h0vB1 ILE 35 HD13 -0.33 -0.02 0.02 -0.04 0.88 0.52 3h0vB1 PRO 36 HA 0.01 0.13 0.46 -0.51 4.44 4.52 3h0vB1 PRO 36 HB2 -0.05 -0.16 0.09 -0.04 2.28 2.12 3h0vB1 PRO 36 HB3 -0.05 0.14 0.17 -0.04 2.02 2.24 3h0vB1 PRO 36 HG2 -0.18 -0.21 0.11 -0.04 2.03 1.71 3h0vB1 PRO 36 HG3 -0.11 0.09 0.11 -0.04 2.03 2.09 3h0vB1 PRO 36 HD2 -0.25 0.03 0.25 -0.04 3.68 3.66 3h0vB1 PRO 36 HD3 -0.12 0.30 0.30 -0.04 3.65 4.09 3h0vB1 ARG 37 H 0.09 0.20 0.19 -0.55 8.46 8.38 3h0vB1 ARG 37 HA 0.35 0.12 0.43 -0.75 4.34 4.48 3h0vB1 ARG 37 HB2 0.19 0.08 0.13 -0.04 1.90 2.25 3h0vB1 ARG 37 HB3 0.09 -0.03 0.15 -0.04 1.80 1.98 3h0vB1 ARG 37 HG2 0.11 0.05 -0.02 -0.04 1.67 1.76 3h0vB1 ARG 37 HG3 0.10 -0.01 -0.25 -0.04 1.67 1.47 3h0vB1 ARG 37 HD2 0.21 -0.08 0.09 -0.04 3.22 3.40 3h0vB1 ARG 37 HD3 0.25 0.04 0.00 -0.04 3.22 3.47 3h0vB1 SER 38 H 0.01 0.10 -0.18 -0.55 8.46 7.84 3h0vB1 SER 38 HA 0.03 0.09 0.38 -0.75 4.49 4.24 3h0vB1 SER 38 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 3h0vB1 SER 38 HB3 -0.02 0.06 -0.07 -0.04 3.93 3.86 3h0vB1 GLU 39 H -0.15 0.23 -0.25 -0.55 8.60 7.88 3h0vB1 GLU 39 HA -0.12 0.07 0.50 -0.75 4.29 3.99 3h0vB1 GLU 39 HB2 -0.52 0.17 0.05 -0.04 2.09 1.75 3h0vB1 GLU 39 HB3 -0.36 0.00 0.03 -0.04 1.99 1.63 3h0vB1 GLU 39 HG2 -0.17 -0.08 0.04 -0.04 2.34 2.09 3h0vB1 GLU 39 HG3 -0.24 0.04 0.05 -0.04 2.34 2.14 3h0vB1 TRP 40 H -0.09 0.35 -0.24 -0.55 7.97 7.45 3h0vB1 TRP 40 HA -0.09 0.03 0.41 -0.75 4.62 4.22 3h0vB1 TRP 40 HB2 -0.10 0.15 0.16 -0.04 3.23 3.40 3h0vB1 TRP 40 HB3 -0.20 -0.04 -0.01 -0.04 3.23 2.94 3h0vB1 TRP 40 HD1 -0.08 -0.08 -0.14 -0.04 7.22 6.88 3h0vB1 TRP 40 HE1 -0.04 0.11 -0.05 -0.04 10.20 10.19 3h0vB1 TRP 40 HE3 -0.10 -0.04 0.01 -0.04 7.59 7.41 3h0vB1 TRP 40 HZ2 -0.07 0.04 -0.01 -0.04 7.44 7.36 3h0vB1 TRP 40 HZ3 -0.06 -0.00 -0.04 -0.04 7.13 6.99 3h0vB1 TRP 40 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.04 3h0vB1 ASP 41 H 0.13 0.50 -0.10 -0.55 8.40 8.38 3h0vB1 ASP 41 HA 0.08 -0.00 0.38 -0.75 4.63 4.33 3h0vB1 ASP 41 HB2 0.05 0.11 0.16 -0.04 2.71 2.98 3h0vB1 ASP 41 HB3 0.04 -0.00 0.04 -0.04 2.70 2.73 3h0vB1 ILE 42 H 0.03 0.36 -0.31 -0.55 8.25 7.78 3h0vB1 ILE 42 HA 0.02 0.04 0.47 -0.75 4.18 3.96 3h0vB1 ILE 42 HB -0.02 0.10 0.22 -0.04 1.89 2.14 3h0vB1 ILE 42 HG12 -0.01 0.32 0.13 -0.04 1.49 1.89 3h0vB1 ILE 42 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.11 3h0vB1 ILE 42 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3h0vB1 ILE 42 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 3h0vB1 LEU 43 H 0.05 0.61 0.02 -0.55 8.37 8.51 3h0vB1 LEU 43 HA 0.04 -0.00 0.37 -0.75 4.35 4.01 3h0vB1 LEU 43 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 3h0vB1 LEU 43 HB3 0.24 0.08 0.19 -0.04 1.64 2.11 3h0vB1 LEU 43 HG 0.10 -0.03 0.01 -0.04 1.64 1.69 3h0vB1 LEU 43 HD13 0.28 -0.01 -0.02 -0.04 0.93 1.13 3h0vB1 LEU 43 HD23 0.16 -0.00 -0.26 -0.04 0.89 0.74 3h0vB1 LEU 44 H 0.10 0.61 -0.22 -0.55 8.37 8.31 3h0vB1 LEU 44 HA 0.04 -0.01 0.43 -0.75 4.35 4.06 3h0vB1 LEU 44 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 3h0vB1 LEU 44 HB3 0.02 0.05 -0.05 -0.04 1.64 1.62 3h0vB1 LEU 44 HG 0.06 0.07 0.02 -0.04 1.64 1.75 3h0vB1 LEU 44 HD13 -0.07 -0.05 -0.15 -0.04 0.93 0.62 3h0vB1 LEU 44 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 3h0vB1 LYS 45 H 0.04 0.42 -0.34 -0.55 8.42 7.98 3h0vB1 LYS 45 HA 0.02 0.07 0.54 -0.75 4.32 4.20 3h0vB1 LYS 45 HB2 0.02 0.13 0.21 -0.04 1.87 2.19 3h0vB1 LYS 45 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 3h0vB1 LYS 45 HG2 0.02 -0.05 0.09 -0.04 1.46 1.48 3h0vB1 LYS 45 HG3 0.03 0.45 0.25 -0.04 1.46 2.14 3h0vB1 LYS 45 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.58 3h0vB1 LYS 45 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 3h0vB1 LYS 45 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3h0vB1 LYS 45 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3h0vB1 ASP 46 H 0.03 0.35 -0.10 -0.55 8.40 8.13 3h0vB1 ASP 46 HA 0.02 0.06 0.48 -0.75 4.63 4.43 3h0vB1 ASP 46 HB2 0.02 0.14 0.11 -0.04 2.71 2.94 3h0vB1 ASP 46 HB3 0.02 -0.04 0.08 -0.04 2.70 2.71 3h0vB1 VAL 47 H 0.02 0.17 -0.47 -0.55 8.24 7.42 3h0vB1 VAL 47 HA 0.02 0.06 0.56 -0.75 4.13 4.01 3h0vB1 VAL 47 HB 0.02 0.09 0.09 -0.04 2.12 2.28 3h0vB1 VAL 47 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 3h0vB1 VAL 47 HG23 0.03 0.02 -0.03 -0.04 0.95 0.92 3h0vB1 GLN 48 H 0.02 0.20 -0.43 -0.55 8.47 7.71 3h0vB1 GLN 48 HA 0.02 0.07 0.39 -0.75 4.36 4.09 3h0vB1 GLN 48 HB2 0.01 0.18 0.22 -0.04 2.15 2.53 3h0vB1 GLN 48 HB3 0.02 -0.08 0.23 -0.04 2.02 2.15 3h0vB1 GLN 48 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3h0vB1 GLN 48 HG3 0.01 0.09 -0.39 -0.04 2.39 2.07 3h0vB1 GLN 48 HE21 0.01 -0.07 0.01 -0.04 6.97 6.89 3h0vB1 GLN 48 HE22 0.01 0.00 0.01 -0.04 7.69 7.68 3h0vB1 CYS 49 H 0.02 0.58 0.19 -0.55 8.50 8.74 3h0vB1 CYS 49 HA 0.03 0.13 0.62 -0.75 4.58 4.60 3h0vB1 CYS 49 HB2 0.02 -0.07 -0.00 -0.04 2.97 2.88 3h0vB1 CYS 49 HB3 0.02 0.12 -0.28 -0.04 2.97 2.80 3h0vB1 SER 50 H 0.02 0.43 0.37 -0.55 8.46 8.74 3h0vB1 SER 50 HA 0.02 0.11 0.69 -0.75 4.49 4.55 3h0vB1 SER 50 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 3h0vB1 SER 50 HB3 0.02 0.09 -0.31 -0.04 3.93 3.69 3h0vB1 ILE 51 H 0.03 0.14 0.14 -0.55 8.25 8.01 3h0vB1 ILE 51 HA 0.04 0.16 0.60 -0.75 4.18 4.23 3h0vB1 ILE 51 HB 0.07 -0.01 0.12 -0.04 1.89 2.02 3h0vB1 ILE 51 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 3h0vB1 ILE 51 HG13 -0.03 -0.05 -0.07 -0.04 1.21 1.03 3h0vB1 ILE 51 HG23 0.15 0.02 -0.19 -0.04 0.93 0.88 3h0vB1 ILE 51 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 3h0vB1 ILE 52 H 0.03 0.60 0.45 -0.55 8.25 8.78 3h0vB1 ILE 52 HA 0.02 0.19 0.90 -0.75 4.18 4.54 3h0vB1 ILE 52 HB -0.00 -0.03 0.05 -0.04 1.89 1.86 3h0vB1 ILE 52 HG12 0.01 0.09 -0.21 -0.04 1.49 1.34 3h0vB1 ILE 52 HG13 0.00 -0.03 -0.08 -0.04 1.21 1.05 3h0vB1 ILE 52 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 3h0vB1 ILE 52 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 3h0vB1 SER 53 H 0.03 0.22 0.33 -0.55 8.46 8.50 3h0vB1 SER 53 HA -0.00 0.16 0.72 -0.75 4.49 4.60 3h0vB1 SER 53 HB2 -0.01 0.09 -0.26 -0.04 3.95 3.73 3h0vB1 SER 53 HB3 -0.02 -0.09 0.00 -0.04 3.93 3.78 3h0vB1 VAL 54 H -0.05 0.29 0.20 -0.55 8.24 8.13 3h0vB1 VAL 54 HA -0.28 0.30 1.07 -0.75 4.13 4.46 3h0vB1 VAL 54 HB -0.09 -0.01 0.03 -0.04 2.12 2.00 3h0vB1 VAL 54 HG13 -0.49 -0.00 -0.11 -0.04 0.97 0.32 3h0vB1 VAL 54 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.76 3h0vB1 THR 55 H -0.31 0.72 0.30 -0.55 8.28 8.45 3h0vB1 THR 55 HA -0.10 0.13 0.86 -0.75 4.39 4.53 3h0vB1 THR 55 HB -0.11 -0.05 0.09 -0.04 4.32 4.22 3h0vB1 THR 55 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.02 3h0vB1 LYS 56 H -0.08 0.21 0.15 -0.55 8.42 8.15 3h0vB1 LYS 56 HA -0.10 0.16 1.23 -0.75 4.32 4.86 3h0vB1 LYS 56 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 3h0vB1 LYS 56 HB3 -0.04 0.13 0.00 -0.04 1.79 1.85 3h0vB1 LYS 56 HG2 -0.12 0.00 -0.10 -0.04 1.46 1.20 3h0vB1 LYS 56 HG3 -0.12 -0.08 -0.18 -0.04 1.46 1.04 3h0vB1 LYS 56 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 3h0vB1 LYS 56 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.64 3h0vB1 LYS 56 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 3h0vB1 LYS 56 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 3h0vB1 THR 57 H -0.04 0.69 0.36 -0.55 8.28 8.73 3h0vB1 THR 57 HA -0.02 0.20 0.87 -0.75 4.39 4.68 3h0vB1 THR 57 HB -0.01 -0.11 0.20 -0.04 4.32 4.36 3h0vB1 THR 57 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 3h0vB1 ASP 58 H -0.01 0.12 0.16 -0.55 8.40 8.13 3h0vB1 ASP 58 HA 0.00 0.14 0.41 -0.75 4.63 4.43 3h0vB1 ASP 58 HB2 0.00 -0.05 0.16 -0.04 2.71 2.78 3h0vB1 ASP 58 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 3h0vB1 LYS 59 H 0.00 -0.00 -0.04 -0.55 8.42 7.83 3h0vB1 LYS 59 HA 0.01 0.23 0.80 -0.75 4.32 4.61 3h0vB1 LYS 59 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 3h0vB1 LYS 59 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 3h0vB1 LYS 59 HG2 0.02 0.06 -0.03 -0.04 1.46 1.47 3h0vB1 LYS 59 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.32 3h0vB1 LYS 59 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 3h0vB1 LYS 59 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 3h0vB1 LYS 59 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 3h0vB1 LYS 59 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 3h0vB1 GLN 60 H -0.01 0.08 -0.16 -0.55 8.47 7.83 3h0vB1 GLN 60 HA -0.00 0.14 0.56 -0.75 4.36 4.30 3h0vB1 GLN 60 HB2 -0.03 0.04 0.03 -0.04 2.15 2.15 3h0vB1 GLN 60 HB3 -0.02 0.15 -0.19 -0.04 2.02 1.92 3h0vB1 GLN 60 HG2 -0.02 -0.16 -0.14 -0.04 2.40 2.05 3h0vB1 GLN 60 HG3 -0.03 0.01 -0.25 -0.04 2.39 2.08 3h0vB1 GLN 60 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.90 3h0vB1 GLN 60 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.51 3h0vB1 GLU 61 H -0.00 0.23 0.15 -0.55 8.60 8.43 3h0vB1 GLU 61 HA -0.12 0.19 1.11 -0.75 4.29 4.71 3h0vB1 GLU 61 HB2 0.10 -0.01 0.11 -0.04 2.09 2.25 3h0vB1 GLU 61 HB3 -0.22 0.03 -0.01 -0.04 1.99 1.75 3h0vB1 GLU 61 HG2 -0.03 0.03 -0.09 -0.04 2.34 2.20 3h0vB1 GLU 61 HG3 0.02 -0.09 -0.26 -0.04 2.34 1.96 3h0vB1 ALA 62 H -0.21 0.75 0.37 -0.55 8.40 8.77 3h0vB1 ALA 62 HA -0.04 0.16 0.99 -0.75 4.34 4.69 3h0vB1 ALA 62 HB3 -0.08 0.01 0.03 -0.04 1.41 1.32 3h0vB1 TYR 63 H 0.09 0.27 0.21 -0.55 8.29 8.30 3h0vB1 TYR 63 HA -0.07 0.30 1.06 -0.75 4.56 5.10 3h0vB1 TYR 63 HB2 -0.16 -0.01 0.04 -0.04 3.06 2.89 3h0vB1 TYR 63 HB3 -0.11 0.03 0.02 -0.04 2.98 2.88 3h0vB1 TYR 63 HD2 -0.15 0.02 -0.08 -0.04 7.15 6.90 3h0vB1 TYR 63 HE2 -0.11 0.01 -0.10 -0.04 6.85 6.62 3h0vB1 VAL 64 H 0.03 0.51 0.30 -0.55 8.24 8.53 3h0vB1 VAL 64 HA 0.01 0.15 0.88 -0.75 4.13 4.41 3h0vB1 VAL 64 HB -0.00 -0.10 0.14 -0.04 2.12 2.12 3h0vB1 VAL 64 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 3h0vB1 VAL 64 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.78 3h0vB1 LEU 65 H 0.01 0.16 0.15 -0.55 8.37 8.14 3h0vB1 LEU 65 HA 0.01 0.29 1.05 -0.75 4.35 4.94 3h0vB1 LEU 65 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 3h0vB1 LEU 65 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 3h0vB1 LEU 65 HG -0.01 -0.02 -0.20 -0.04 1.64 1.37 3h0vB1 LEU 65 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 3h0vB1 LEU 65 HD23 -0.03 -0.00 -0.39 -0.04 0.89 0.43 3h0vB1 SER 66 H 0.01 0.45 0.38 -0.55 8.46 8.76 3h0vB1 SER 66 HA 0.01 0.11 0.65 -0.75 4.49 4.50 3h0vB1 SER 66 HB2 -0.01 0.06 -0.20 -0.04 3.95 3.76 3h0vB1 SER 66 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 3h0vB1 GLU 67 H 0.04 0.16 0.07 -0.55 8.60 8.32 3h0vB1 GLU 67 HA 0.05 0.28 0.72 -0.75 4.29 4.58 3h0vB1 GLU 67 HB2 0.14 -0.05 0.13 -0.04 2.09 2.27 3h0vB1 GLU 67 HB3 0.10 0.05 0.12 -0.04 1.99 2.22 3h0vB1 GLU 67 HG2 0.07 0.06 -0.01 -0.04 2.34 2.43 3h0vB1 GLU 67 HG3 0.19 -0.05 0.01 -0.04 2.34 2.45