============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 39.149 91.425 134.969 -99.200 -91.000 PHE 13 1.000 39.545 90.512 142.118 -99.200 -91.000 PHE 19 1.000 45.135 90.021 142.073 -99.200 -91.000 PHE 29 1.000 38.977 96.637 156.856 -99.200 -91.000 PHE 30 1.000 40.883 85.857 156.724 -99.200 -91.000 PHE 34 1.000 40.897 82.611 161.137 -99.200 -91.000 TYR 42 0.840 40.755 78.024 172.593 -99.200 -91.000 HIS 44 0.900 29.057 78.973 172.358 -99.200 -91.000 TRP 51 1.040 39.150 85.767 178.499 -99.200 -91.000 TRP6 51 1.020 38.392 87.730 177.402 -99.200 -91.000 HIS 53 0.900 38.230 80.419 186.254 -99.200 -91.000 HIS 56 0.900 34.688 84.119 190.394 -99.200 -91.000 TYR 58 0.840 36.496 94.999 193.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ntkJ1 ALA 2 HA 0.01 -0.06 0.19 -0.75 4.34 3.73 1ntkJ1 ALA 2 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1ntkJ1 PRO 3 HA 0.01 0.12 0.46 -0.51 4.44 4.53 1ntkJ1 PRO 3 HB2 0.03 -0.10 0.22 -0.04 2.28 2.38 1ntkJ1 PRO 3 HB3 0.02 0.01 0.16 -0.04 2.02 2.18 1ntkJ1 PRO 3 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1ntkJ1 PRO 3 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 1ntkJ1 PRO 3 HD2 0.01 0.05 0.05 -0.04 3.68 3.75 1ntkJ1 PRO 3 HD3 0.01 0.22 0.15 -0.04 3.65 3.99 1ntkJ1 THR 4 H 0.03 0.06 0.20 -0.55 8.28 8.01 1ntkJ1 THR 4 HA 0.02 0.37 1.02 -0.75 4.39 5.04 1ntkJ1 THR 4 HB 0.03 -0.30 0.04 -0.04 4.32 4.05 1ntkJ1 THR 4 HG23 0.02 0.01 0.11 -0.04 1.22 1.31 1ntkJ1 LEU 5 H 0.03 0.25 0.15 -0.55 8.37 8.25 1ntkJ1 LEU 5 HA 0.03 0.14 0.43 -0.75 4.35 4.20 1ntkJ1 LEU 5 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 1ntkJ1 LEU 5 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 1ntkJ1 LEU 5 HG 0.02 0.03 0.04 -0.04 1.64 1.68 1ntkJ1 LEU 5 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1ntkJ1 LEU 5 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1ntkJ1 THR 6 H 0.05 0.13 -0.02 -0.55 8.28 7.89 1ntkJ1 THR 6 HA 0.13 0.12 0.34 -0.75 4.39 4.22 1ntkJ1 THR 6 HB 0.07 0.07 0.00 -0.04 4.32 4.42 1ntkJ1 THR 6 HG23 0.05 0.02 0.04 -0.04 1.22 1.29 1ntkJ1 ALA 7 H 0.06 -0.01 -0.46 -0.55 8.40 7.44 1ntkJ1 ALA 7 HA 0.10 0.09 0.44 -0.75 4.34 4.22 1ntkJ1 ALA 7 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 1ntkJ1 ARG 8 H 0.06 0.65 0.10 -0.55 8.46 8.71 1ntkJ1 ARG 8 HA 0.05 -0.00 0.42 -0.75 4.34 4.05 1ntkJ1 ARG 8 HB2 0.03 0.16 0.18 -0.04 1.90 2.23 1ntkJ1 ARG 8 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 1ntkJ1 ARG 8 HG2 0.02 -0.04 0.07 -0.04 1.67 1.69 1ntkJ1 ARG 8 HG3 0.02 0.01 0.02 -0.04 1.67 1.67 1ntkJ1 ARG 8 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1ntkJ1 ARG 8 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1ntkJ1 LEU 9 H 0.09 0.52 -0.38 -0.55 8.37 8.05 1ntkJ1 LEU 9 HA -0.06 0.02 0.40 -0.75 4.35 3.96 1ntkJ1 LEU 9 HB2 0.12 0.23 0.09 -0.04 1.64 2.04 1ntkJ1 LEU 9 HB3 0.31 0.04 -0.03 -0.04 1.64 1.92 1ntkJ1 LEU 9 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 1ntkJ1 LEU 9 HD13 0.27 -0.02 -0.08 -0.04 0.93 1.07 1ntkJ1 LEU 9 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 1ntkJ1 TYR 10 H 0.29 0.52 -0.10 -0.55 8.29 8.46 1ntkJ1 TYR 10 HA 0.46 -0.04 0.47 -0.75 4.56 4.70 1ntkJ1 TYR 10 HB2 0.19 0.02 0.14 -0.04 3.06 3.38 1ntkJ1 TYR 10 HB3 0.11 0.14 0.26 -0.04 2.98 3.45 1ntkJ1 TYR 10 HD2 0.10 0.01 -0.07 -0.04 7.15 7.15 1ntkJ1 TYR 10 HE2 0.03 0.04 -0.08 -0.04 6.85 6.79 1ntkJ1 SER 11 H 0.18 0.52 -0.01 -0.55 8.46 8.60 1ntkJ1 SER 11 HA -0.08 -0.00 0.39 -0.75 4.49 4.04 1ntkJ1 SER 11 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 1ntkJ1 SER 11 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 1ntkJ1 LEU 12 H -0.05 0.47 -0.09 -0.55 8.37 8.15 1ntkJ1 LEU 12 HA -0.07 0.07 0.45 -0.75 4.35 4.05 1ntkJ1 LEU 12 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 1ntkJ1 LEU 12 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 1ntkJ1 LEU 12 HG -0.02 0.00 0.09 -0.04 1.64 1.67 1ntkJ1 LEU 12 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 1ntkJ1 LEU 12 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 1ntkJ1 LEU 13 H -0.20 0.23 -0.24 -0.55 8.37 7.61 1ntkJ1 LEU 13 HA -0.14 0.13 0.96 -0.75 4.35 4.55 1ntkJ1 LEU 13 HB2 -0.56 0.11 0.00 -0.04 1.64 1.15 1ntkJ1 LEU 13 HB3 -0.35 -0.02 -0.05 -0.04 1.64 1.18 1ntkJ1 LEU 13 HG -0.17 -0.07 -0.49 -0.04 1.64 0.86 1ntkJ1 LEU 13 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.62 1ntkJ1 LEU 13 HD23 -0.12 0.03 0.03 -0.04 0.89 0.80 1ntkJ1 PHE 14 H -0.17 0.31 0.24 -0.55 8.34 8.17 1ntkJ1 PHE 14 HA 0.33 0.13 0.70 -0.75 4.62 5.03 1ntkJ1 PHE 14 HB2 0.05 -0.03 0.18 -0.04 3.15 3.32 1ntkJ1 PHE 14 HB3 0.23 -0.01 0.01 -0.04 3.06 3.24 1ntkJ1 PHE 14 HD2 0.35 -0.01 -0.13 -0.04 7.28 7.45 1ntkJ1 PHE 14 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.19 1ntkJ1 PHE 14 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1ntkJ1 ARG 15 H -0.39 0.51 0.10 -0.55 8.46 8.12 1ntkJ1 ARG 15 HA -0.39 0.01 0.34 -0.75 4.34 3.55 1ntkJ1 ARG 15 HB2 -0.63 0.09 0.13 -0.04 1.90 1.45 1ntkJ1 ARG 15 HB3 -0.20 -0.04 0.12 -0.04 1.80 1.64 1ntkJ1 ARG 15 HG2 -0.08 -0.05 -0.12 -0.04 1.67 1.39 1ntkJ1 ARG 15 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 1ntkJ1 ARG 15 HD2 -0.09 -0.00 0.01 -0.04 3.22 3.10 1ntkJ1 ARG 15 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 1ntkJ1 ARG 16 H -0.07 0.14 -0.15 -0.55 8.46 7.82 1ntkJ1 ARG 16 HA -0.02 0.14 0.65 -0.75 4.34 4.36 1ntkJ1 ARG 16 HB2 -0.00 -0.15 0.10 -0.04 1.90 1.81 1ntkJ1 ARG 16 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 1ntkJ1 ARG 16 HG2 -0.03 0.06 0.00 -0.04 1.67 1.66 1ntkJ1 ARG 16 HG3 -0.05 0.07 0.04 -0.04 1.67 1.70 1ntkJ1 ARG 16 HD2 -0.02 0.06 0.02 -0.04 3.22 3.24 1ntkJ1 ARG 16 HD3 -0.02 0.04 0.04 -0.04 3.22 3.23 1ntkJ1 THR 17 H 0.00 0.21 0.20 -0.55 8.28 8.14 1ntkJ1 THR 17 HA 0.09 0.16 0.35 -0.75 4.39 4.24 1ntkJ1 THR 17 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 1ntkJ1 THR 17 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1ntkJ1 SER 18 H 0.04 0.01 -0.43 -0.55 8.46 7.53 1ntkJ1 SER 18 HA 0.05 0.11 0.48 -0.75 4.49 4.37 1ntkJ1 SER 18 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 1ntkJ1 SER 18 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 1ntkJ1 THR 19 H 0.03 0.09 0.00 -0.55 8.28 7.84 1ntkJ1 THR 19 HA -0.01 -0.00 0.47 -0.75 4.39 4.09 1ntkJ1 THR 19 HB -0.05 0.06 0.18 -0.04 4.32 4.47 1ntkJ1 THR 19 HG23 -0.02 -0.02 0.09 -0.04 1.22 1.23 1ntkJ1 PHE 20 H 0.18 0.61 -0.18 -0.55 8.34 8.40 1ntkJ1 PHE 20 HA 0.08 0.09 0.43 -0.75 4.62 4.47 1ntkJ1 PHE 20 HB2 0.09 0.24 0.01 -0.04 3.15 3.44 1ntkJ1 PHE 20 HB3 0.05 -0.10 0.10 -0.04 3.06 3.06 1ntkJ1 PHE 20 HD2 0.31 -0.01 -0.02 -0.04 7.28 7.52 1ntkJ1 PHE 20 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 1ntkJ1 PHE 20 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.20 1ntkJ1 ALA 21 H 0.19 0.51 -0.21 -0.55 8.40 8.34 1ntkJ1 ALA 21 HA -0.03 -0.00 0.51 -0.75 4.34 4.06 1ntkJ1 ALA 21 HB3 0.09 0.01 0.16 -0.04 1.41 1.63 1ntkJ1 LEU 22 H 0.02 0.82 0.05 -0.55 8.37 8.72 1ntkJ1 LEU 22 HA -0.00 -0.03 0.44 -0.75 4.35 3.99 1ntkJ1 LEU 22 HB2 0.00 0.00 0.09 -0.04 1.64 1.70 1ntkJ1 LEU 22 HB3 -0.02 0.07 0.20 -0.04 1.64 1.84 1ntkJ1 LEU 22 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 1ntkJ1 LEU 22 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1ntkJ1 LEU 22 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1ntkJ1 THR 23 H -0.07 0.91 -0.17 -0.55 8.28 8.40 1ntkJ1 THR 23 HA -0.08 -0.05 0.40 -0.75 4.39 3.90 1ntkJ1 THR 23 HB -0.18 0.31 0.18 -0.04 4.32 4.59 1ntkJ1 THR 23 HG23 -0.14 -0.04 -0.19 -0.04 1.22 0.80 1ntkJ1 ILE 24 H -0.15 0.43 -0.17 -0.55 8.25 7.81 1ntkJ1 ILE 24 HA -0.08 0.06 0.61 -0.75 4.18 4.02 1ntkJ1 ILE 24 HB -0.12 -0.05 0.10 -0.04 1.89 1.77 1ntkJ1 ILE 24 HG12 -0.08 0.06 0.07 -0.04 1.49 1.50 1ntkJ1 ILE 24 HG13 -0.05 -0.01 -0.43 -0.04 1.21 0.68 1ntkJ1 ILE 24 HG23 -0.37 0.06 0.07 -0.04 0.93 0.66 1ntkJ1 ILE 24 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1ntkJ1 VAL 25 H -0.03 0.57 -0.04 -0.55 8.24 8.19 1ntkJ1 VAL 25 HA 0.01 0.05 0.58 -0.75 4.13 4.02 1ntkJ1 VAL 25 HB 0.01 0.07 0.11 -0.04 2.12 2.27 1ntkJ1 VAL 25 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 1ntkJ1 VAL 25 HG23 0.00 0.07 0.05 -0.04 0.95 1.03 1ntkJ1 VAL 26 H 0.01 0.60 -0.07 -0.55 8.24 8.23 1ntkJ1 VAL 26 HA 0.12 0.02 0.54 -0.75 4.13 4.06 1ntkJ1 VAL 26 HB -0.00 0.14 0.18 -0.04 2.12 2.40 1ntkJ1 VAL 26 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 1ntkJ1 VAL 26 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1ntkJ1 GLY 27 H 0.02 0.52 -0.17 -0.55 8.43 8.25 1ntkJ1 GLY 27 HA2 0.09 0.00 0.46 -0.51 4.01 4.05 1ntkJ1 GLY 27 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 1ntkJ1 ALA 28 H 0.07 0.32 -0.40 -0.55 8.40 7.84 1ntkJ1 ALA 28 HA 0.11 0.06 0.61 -0.75 4.34 4.36 1ntkJ1 ALA 28 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 1ntkJ1 LEU 29 H 0.11 0.38 -0.12 -0.55 8.37 8.20 1ntkJ1 LEU 29 HA 0.02 0.05 0.46 -0.75 4.35 4.12 1ntkJ1 LEU 29 HB2 0.03 0.15 0.21 -0.04 1.64 1.98 1ntkJ1 LEU 29 HB3 -0.01 0.05 0.16 -0.04 1.64 1.80 1ntkJ1 LEU 29 HG -0.25 -0.02 -0.04 -0.04 1.64 1.28 1ntkJ1 LEU 29 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.89 1ntkJ1 LEU 29 HD23 -0.04 0.00 0.04 -0.04 0.89 0.85 1ntkJ1 PHE 30 H 0.37 0.36 -0.13 -0.55 8.34 8.38 1ntkJ1 PHE 30 HA 0.04 0.04 0.43 -0.75 4.62 4.37 1ntkJ1 PHE 30 HB2 0.06 0.11 0.08 -0.04 3.15 3.35 1ntkJ1 PHE 30 HB3 0.05 -0.03 0.03 -0.04 3.06 3.07 1ntkJ1 PHE 30 HD2 0.02 0.18 0.11 -0.04 7.28 7.55 1ntkJ1 PHE 30 HE2 0.01 -0.00 0.03 -0.04 7.38 7.37 1ntkJ1 PHE 30 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1ntkJ1 PHE 31 H 0.32 0.26 -0.50 -0.55 8.34 7.86 1ntkJ1 PHE 31 HA 0.11 0.03 0.56 -0.75 4.62 4.56 1ntkJ1 PHE 31 HB2 0.05 0.11 0.16 -0.04 3.15 3.43 1ntkJ1 PHE 31 HB3 0.04 0.09 0.21 -0.04 3.06 3.35 1ntkJ1 PHE 31 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1ntkJ1 PHE 31 HE2 -0.18 0.00 -0.03 -0.04 7.38 7.13 1ntkJ1 PHE 31 HZ -0.46 0.01 -0.02 -0.04 7.32 6.81 1ntkJ1 GLU 32 H 0.17 0.65 -0.06 -0.55 8.60 8.80 1ntkJ1 GLU 32 HA 0.03 0.01 0.40 -0.75 4.29 3.98 1ntkJ1 GLU 32 HB2 0.10 0.05 0.15 -0.04 2.09 2.36 1ntkJ1 GLU 32 HB3 0.04 0.11 0.17 -0.04 1.99 2.26 1ntkJ1 GLU 32 HG2 0.03 -0.03 -0.15 -0.04 2.34 2.15 1ntkJ1 GLU 32 HG3 0.07 -0.03 0.07 -0.04 2.34 2.41 1ntkJ1 ARG 33 H -0.00 0.36 -0.27 -0.55 8.46 7.99 1ntkJ1 ARG 33 HA -0.03 0.06 0.47 -0.75 4.34 4.08 1ntkJ1 ARG 33 HB2 -0.07 0.04 0.11 -0.04 1.90 1.94 1ntkJ1 ARG 33 HB3 -0.04 0.07 0.17 -0.04 1.80 1.96 1ntkJ1 ARG 33 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 1ntkJ1 ARG 33 HG3 -0.02 -0.02 -0.26 -0.04 1.67 1.34 1ntkJ1 ARG 33 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.19 1ntkJ1 ARG 33 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1ntkJ1 ALA 34 H -0.00 0.56 0.01 -0.55 8.40 8.42 1ntkJ1 ALA 34 HA -0.03 -0.01 0.45 -0.75 4.34 4.01 1ntkJ1 ALA 34 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1ntkJ1 PHE 35 H -0.20 0.69 -0.14 -0.55 8.34 8.13 1ntkJ1 PHE 35 HA -0.23 0.03 0.58 -0.75 4.62 4.24 1ntkJ1 PHE 35 HB2 -1.09 -0.03 0.10 -0.04 3.15 2.08 1ntkJ1 PHE 35 HB3 -0.73 0.16 0.11 -0.04 3.06 2.56 1ntkJ1 PHE 35 HD2 -0.12 0.02 -0.07 -0.04 7.28 7.08 1ntkJ1 PHE 35 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1ntkJ1 PHE 35 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1ntkJ1 ASP 36 H -0.06 0.48 -0.20 -0.55 8.40 8.08 1ntkJ1 ASP 36 HA -0.24 0.00 0.56 -0.75 4.63 4.20 1ntkJ1 ASP 36 HB2 -0.03 0.28 0.27 -0.04 2.71 3.19 1ntkJ1 ASP 36 HB3 -0.04 -0.07 0.05 -0.04 2.70 2.59 1ntkJ1 GLN 37 H -0.10 0.43 -0.18 -0.55 8.47 8.08 1ntkJ1 GLN 37 HA -0.07 0.02 0.46 -0.75 4.36 4.03 1ntkJ1 GLN 37 HB2 -0.06 0.02 0.24 -0.04 2.15 2.31 1ntkJ1 GLN 37 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.93 1ntkJ1 GLN 37 HG2 -0.04 0.36 0.07 -0.04 2.40 2.75 1ntkJ1 GLN 37 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.29 1ntkJ1 GLN 37 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1ntkJ1 GLN 37 HE22 -0.04 -0.05 -0.17 -0.04 7.69 7.39 1ntkJ1 GLY 38 H -0.11 0.50 0.09 -0.55 8.43 8.36 1ntkJ1 GLY 38 HA2 -0.09 -0.01 0.35 -0.51 4.01 3.74 1ntkJ1 GLY 38 HA3 -0.11 0.09 0.34 -0.51 4.01 3.81 1ntkJ1 ALA 39 H -0.35 0.44 -0.48 -0.55 8.40 7.46 1ntkJ1 ALA 39 HA -0.24 0.01 0.43 -0.75 4.34 3.78 1ntkJ1 ALA 39 HB3 -0.65 0.00 0.12 -0.04 1.41 0.84 1ntkJ1 ASP 40 H -0.18 0.56 0.08 -0.55 8.40 8.31 1ntkJ1 ASP 40 HA -0.02 -0.01 0.48 -0.75 4.63 4.32 1ntkJ1 ASP 40 HB2 -0.08 0.14 0.23 -0.04 2.71 2.96 1ntkJ1 ASP 40 HB3 -0.05 -0.09 0.08 -0.04 2.70 2.60 1ntkJ1 ALA 41 H -0.10 0.69 -0.17 -0.55 8.40 8.27 1ntkJ1 ALA 41 HA -0.12 -0.06 0.38 -0.75 4.34 3.79 1ntkJ1 ALA 41 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1ntkJ1 ILE 42 H -0.07 0.58 -0.13 -0.55 8.25 8.09 1ntkJ1 ILE 42 HA -0.01 -0.03 0.46 -0.75 4.18 3.85 1ntkJ1 ILE 42 HB -0.04 0.16 0.24 -0.04 1.89 2.21 1ntkJ1 ILE 42 HG12 -0.07 0.34 0.13 -0.04 1.49 1.85 1ntkJ1 ILE 42 HG13 -0.04 -0.08 0.04 -0.04 1.21 1.09 1ntkJ1 ILE 42 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.81 1ntkJ1 ILE 42 HD13 -0.07 -0.04 -0.01 -0.04 0.88 0.72 1ntkJ1 TYR 43 H 0.08 0.54 -0.18 -0.55 8.29 8.18 1ntkJ1 TYR 43 HA -0.04 0.02 0.39 -0.75 4.56 4.17 1ntkJ1 TYR 43 HB2 -0.07 0.00 0.09 -0.04 3.06 3.05 1ntkJ1 TYR 43 HB3 -0.09 0.14 0.22 -0.04 2.98 3.22 1ntkJ1 TYR 43 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.06 1ntkJ1 TYR 43 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1ntkJ1 GLU 44 H -0.04 0.58 -0.06 -0.55 8.60 8.53 1ntkJ1 GLU 44 HA -0.26 -0.05 0.60 -0.75 4.29 3.82 1ntkJ1 GLU 44 HB2 -0.17 0.10 0.18 -0.04 2.09 2.16 1ntkJ1 GLU 44 HB3 -0.25 -0.11 0.03 -0.04 1.99 1.62 1ntkJ1 GLU 44 HG2 -0.30 -0.12 0.03 -0.04 2.34 1.91 1ntkJ1 GLU 44 HG3 -0.14 0.29 0.03 -0.04 2.34 2.48 1ntkJ1 HIS 45 H 0.01 0.72 0.09 -0.55 8.41 8.69 1ntkJ1 HIS 45 HA -0.09 -0.02 0.34 -0.75 4.63 4.10 1ntkJ1 HIS 45 HB2 -0.07 0.01 0.14 -0.04 3.26 3.29 1ntkJ1 HIS 45 HB3 -0.06 0.08 0.11 -0.04 3.20 3.29 1ntkJ1 HIS 45 HD2 -0.04 0.02 -0.12 -0.04 6.97 6.78 1ntkJ1 HIS 45 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.66 1ntkJ1 ILE 46 H -0.05 0.31 -0.51 -0.55 8.25 7.46 1ntkJ1 ILE 46 HA -0.11 0.10 0.66 -0.75 4.18 4.08 1ntkJ1 ILE 46 HB 0.00 0.06 0.08 -0.04 1.89 1.99 1ntkJ1 ILE 46 HG12 -0.04 -0.01 0.15 -0.04 1.49 1.55 1ntkJ1 ILE 46 HG13 -0.01 -0.01 0.08 -0.04 1.21 1.22 1ntkJ1 ILE 46 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.74 1ntkJ1 ILE 46 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1ntkJ1 ASN 47 H -0.18 0.59 -0.39 -0.55 8.53 8.00 1ntkJ1 ASN 47 HA -0.13 0.21 1.03 -0.75 4.76 5.11 1ntkJ1 ASN 47 HB2 -0.38 0.27 0.25 -0.04 2.88 2.98 1ntkJ1 ASN 47 HB3 -0.20 -0.48 0.28 -0.04 2.79 2.35 1ntkJ1 ASN 47 HD21 -0.22 -0.05 -0.01 -0.04 7.03 6.71 1ntkJ1 ASN 47 HD22 -0.55 0.19 -0.02 -0.04 7.74 7.32 1ntkJ1 GLU 48 H -0.12 -0.00 0.20 -0.55 8.60 8.13 1ntkJ1 GLU 48 HA -0.03 -0.15 0.37 -0.75 4.29 3.73 1ntkJ1 GLU 48 HB2 -0.07 0.47 0.45 -0.04 2.09 2.89 1ntkJ1 GLU 48 HB3 -0.02 -0.08 0.27 -0.04 1.99 2.12 1ntkJ1 GLU 48 HG2 -0.05 -0.14 -0.01 -0.04 2.34 2.10 1ntkJ1 GLU 48 HG3 -0.11 0.09 -0.32 -0.04 2.34 1.96 1ntkJ1 GLY 49 H -0.02 0.11 -0.03 -0.55 8.43 7.94 1ntkJ1 GLY 49 HA2 0.17 0.21 0.76 -0.51 4.01 4.65 1ntkJ1 GLY 49 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 1ntkJ1 LYS 50 H 0.10 0.00 -0.34 -0.55 8.42 7.63 1ntkJ1 LYS 50 HA 0.02 0.20 0.42 -0.75 4.32 4.21 1ntkJ1 LYS 50 HB2 0.29 -0.52 0.23 -0.04 1.87 1.83 1ntkJ1 LYS 50 HB3 0.16 0.14 0.20 -0.04 1.79 2.25 1ntkJ1 LYS 50 HG2 -0.04 0.09 0.13 -0.04 1.46 1.60 1ntkJ1 LYS 50 HG3 0.06 0.00 -0.00 -0.04 1.46 1.48 1ntkJ1 LYS 50 HD2 0.12 0.17 0.01 -0.04 1.69 1.95 1ntkJ1 LYS 50 HD3 0.23 -0.34 0.11 -0.04 1.68 1.65 1ntkJ1 LYS 50 HE2 -0.20 0.02 0.05 -0.04 2.99 2.81 1ntkJ1 LYS 50 HE3 -0.10 0.06 0.06 -0.04 2.99 2.97 1ntkJ1 LEU 51 H 0.21 0.14 0.19 -0.55 8.37 8.36 1ntkJ1 LEU 51 HA -0.13 0.24 0.68 -0.75 4.35 4.39 1ntkJ1 LEU 51 HB2 -0.05 0.07 0.02 -0.04 1.64 1.63 1ntkJ1 LEU 51 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 1ntkJ1 LEU 51 HG -0.04 0.04 0.03 -0.04 1.64 1.62 1ntkJ1 LEU 51 HD13 -0.06 0.00 0.01 -0.04 0.93 0.85 1ntkJ1 LEU 51 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1ntkJ1 TRP 52 H 0.44 -0.07 0.11 -0.55 7.97 7.89 1ntkJ1 TRP 52 HA 0.05 0.20 0.59 -0.75 4.62 4.70 1ntkJ1 TRP 52 HB2 0.04 -0.12 0.21 -0.04 3.23 3.32 1ntkJ1 TRP 52 HB3 0.04 0.11 0.03 -0.04 3.23 3.36 1ntkJ1 TRP 52 HD1 0.02 -0.17 0.08 -0.04 7.22 7.10 1ntkJ1 TRP 52 HE1 0.03 0.04 0.01 -0.04 10.20 10.24 1ntkJ1 TRP 52 HE3 0.02 0.00 -0.01 -0.04 7.59 7.56 1ntkJ1 TRP 52 HZ2 0.02 0.02 -0.00 -0.04 7.44 7.43 1ntkJ1 TRP 52 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1ntkJ1 TRP 52 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1ntkJ1 LYS 53 H 0.34 0.07 -0.02 -0.55 8.42 8.25 1ntkJ1 LYS 53 HA 0.20 0.11 0.34 -0.75 4.32 4.22 1ntkJ1 LYS 53 HB2 0.17 0.00 0.02 -0.04 1.87 2.03 1ntkJ1 LYS 53 HB3 0.12 0.09 0.07 -0.04 1.79 2.03 1ntkJ1 LYS 53 HG2 0.14 0.00 -0.01 -0.04 1.46 1.55 1ntkJ1 LYS 53 HG3 0.12 -0.06 0.03 -0.04 1.46 1.51 1ntkJ1 LYS 53 HD2 0.04 0.07 0.03 -0.04 1.69 1.78 1ntkJ1 LYS 53 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 1ntkJ1 LYS 53 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1ntkJ1 LYS 53 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ntkJ1 HIS 54 H 0.39 -0.08 -1.02 -0.55 8.41 7.15 1ntkJ1 HIS 54 HA 0.10 0.14 0.49 -0.75 4.63 4.61 1ntkJ1 HIS 54 HB2 0.06 -0.07 -0.09 -0.04 3.26 3.12 1ntkJ1 HIS 54 HB3 0.01 0.03 -0.06 -0.04 3.20 3.13 1ntkJ1 HIS 54 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.83 1ntkJ1 HIS 54 HE1 0.01 -0.11 -0.14 -0.04 7.75 7.48 1ntkJ1 ILE 55 H 0.18 0.41 -0.23 -0.55 8.25 8.05 1ntkJ1 ILE 55 HA 0.11 0.06 0.37 -0.75 4.18 3.97 1ntkJ1 ILE 55 HB 0.04 0.10 0.16 -0.04 1.89 2.15 1ntkJ1 ILE 55 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 1ntkJ1 ILE 55 HG13 0.01 0.27 0.18 -0.04 1.21 1.63 1ntkJ1 ILE 55 HG23 0.02 0.00 -0.21 -0.04 0.93 0.71 1ntkJ1 ILE 55 HD13 -0.15 -0.03 0.05 -0.04 0.88 0.70 1ntkJ1 LYS 56 H 0.10 0.18 -0.21 -0.55 8.42 7.94 1ntkJ1 LYS 56 HA 0.01 -0.00 0.24 -0.75 4.32 3.81 1ntkJ1 LYS 56 HB2 -0.12 0.12 -0.03 -0.04 1.87 1.80 1ntkJ1 LYS 56 HB3 -0.18 0.01 -0.04 -0.04 1.79 1.53 1ntkJ1 LYS 56 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 1ntkJ1 LYS 56 HG3 0.03 -0.04 0.03 -0.04 1.46 1.43 1ntkJ1 LYS 56 HD2 0.01 0.10 0.02 -0.04 1.69 1.77 1ntkJ1 LYS 56 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 1ntkJ1 LYS 56 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 1ntkJ1 LYS 56 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.98 1ntkJ1 HIS 57 H 0.26 0.23 -0.88 -0.55 8.41 7.48 1ntkJ1 HIS 57 HA 0.04 0.02 0.53 -0.75 4.63 4.47 1ntkJ1 HIS 57 HB2 0.02 0.14 0.07 -0.04 3.26 3.46 1ntkJ1 HIS 57 HB3 0.01 -0.08 0.08 -0.04 3.20 3.17 1ntkJ1 HIS 57 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1ntkJ1 HIS 57 HE1 -0.08 0.13 0.04 -0.04 7.75 7.80 1ntkJ1 LYS 58 H 0.13 0.95 0.11 -0.55 8.42 9.05 1ntkJ1 LYS 58 HA 0.04 0.11 1.08 -0.75 4.32 4.80 1ntkJ1 LYS 58 HB2 0.05 0.00 0.14 -0.04 1.87 2.03 1ntkJ1 LYS 58 HB3 0.01 0.10 0.12 -0.04 1.79 1.97 1ntkJ1 LYS 58 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1ntkJ1 LYS 58 HG3 0.04 0.04 -0.15 -0.04 1.46 1.35 1ntkJ1 LYS 58 HD2 0.12 -0.02 -0.13 -0.04 1.69 1.62 1ntkJ1 LYS 58 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 1ntkJ1 LYS 58 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1ntkJ1 LYS 58 HE3 0.06 0.04 -0.12 -0.04 2.99 2.92 1ntkJ1 TYR 59 H 0.21 0.21 -0.11 -0.55 8.29 8.05 1ntkJ1 TYR 59 HA -0.01 0.12 0.52 -0.75 4.56 4.44 1ntkJ1 TYR 59 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 1ntkJ1 TYR 59 HB3 -0.01 0.04 0.02 -0.04 2.98 2.99 1ntkJ1 TYR 59 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 1ntkJ1 TYR 59 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 1ntkJ1 GLU 60 H -0.46 0.01 -0.14 -0.55 8.60 7.46 1ntkJ1 GLU 60 HA -0.76 0.06 0.35 -0.75 4.29 3.18 1ntkJ1 GLU 60 HB2 -0.23 -0.06 0.16 -0.04 2.09 1.92 1ntkJ1 GLU 60 HB3 -0.25 0.01 0.03 -0.04 1.99 1.74 1ntkJ1 GLU 60 HG2 -0.39 0.01 0.02 -0.04 2.34 1.94 1ntkJ1 GLU 60 HG3 -0.93 -0.05 0.05 -0.04 2.34 1.37 1ntkJ1 ASN 61 H -0.14 0.06 -0.04 -0.55 8.53 7.87 1ntkJ1 ASN 61 HA -0.07 0.26 0.46 -0.75 4.76 4.66 1ntkJ1 ASN 61 HB2 -0.07 -0.04 -0.02 -0.04 2.88 2.71 1ntkJ1 ASN 61 HB3 -0.05 0.01 0.04 -0.04 2.79 2.75 1ntkJ1 ASN 61 HD21 -0.06 0.01 -0.11 -0.04 7.03 6.83 1ntkJ1 ASN 61 HD22 -0.09 -0.08 -0.20 -0.04 7.74 7.33