============================================================================= 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 8 0.840 39.206 91.422 135.826 -99.200 -91.000 PHE 12 1.000 39.508 90.543 142.995 -99.200 -91.000 PHE 18 1.000 44.963 90.011 143.093 -99.200 -91.000 PHE 28 1.000 38.505 96.712 157.400 -99.200 -91.000 PHE 29 1.000 40.937 85.958 157.489 -99.200 -91.000 PHE 33 1.000 40.712 82.704 162.008 -99.200 -91.000 TYR 41 0.840 40.809 78.102 173.677 -99.200 -91.000 HIS 43 0.900 29.449 78.891 173.670 -99.200 -91.000 TRP 50 1.040 34.891 82.666 180.861 -99.200 -91.000 TRP6 50 1.020 33.122 83.615 179.555 -99.200 -91.000 HIS 52 0.900 39.619 89.087 184.694 -99.200 -91.000 HIS 55 0.900 39.336 84.265 193.185 -99.200 -91.000 TYR 57 0.840 34.458 95.614 193.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqqJ1 PRO 3 HA 0.01 -0.02 0.25 -0.51 4.44 4.17 1sqqJ1 PRO 3 HB2 0.01 -0.01 0.06 -0.04 2.28 2.31 1sqqJ1 PRO 3 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1sqqJ1 PRO 3 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1sqqJ1 PRO 3 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1sqqJ1 PRO 3 HD2 0.01 0.02 0.04 -0.04 3.68 3.71 1sqqJ1 PRO 3 HD3 0.01 0.03 0.04 -0.04 3.65 3.68 1sqqJ1 THR 4 H 0.01 0.26 0.06 -0.55 8.28 8.06 1sqqJ1 THR 4 HA 0.02 0.04 -0.14 -0.75 4.39 3.55 1sqqJ1 THR 4 HB 0.01 0.04 0.22 -0.04 4.32 4.55 1sqqJ1 THR 4 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 1sqqJ1 LEU 5 H 0.02 0.43 0.47 -0.55 8.37 8.74 1sqqJ1 LEU 5 HA 0.01 0.25 0.59 -0.75 4.35 4.45 1sqqJ1 LEU 5 HB2 0.01 0.01 -0.12 -0.04 1.64 1.50 1sqqJ1 LEU 5 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1sqqJ1 LEU 5 HG 0.00 0.03 -0.03 -0.04 1.64 1.60 1sqqJ1 LEU 5 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1sqqJ1 LEU 5 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1sqqJ1 THR 6 H 0.04 0.22 0.19 -0.55 8.28 8.19 1sqqJ1 THR 6 HA 0.09 0.16 0.70 -0.75 4.39 4.60 1sqqJ1 THR 6 HB 0.12 0.05 -0.02 -0.04 4.32 4.43 1sqqJ1 THR 6 HG23 0.10 0.03 0.08 -0.04 1.22 1.39 1sqqJ1 ALA 7 H 0.05 0.12 0.02 -0.55 8.40 8.05 1sqqJ1 ALA 7 HA 0.11 0.11 0.42 -0.75 4.34 4.22 1sqqJ1 ALA 7 HB3 0.04 0.01 -0.05 -0.04 1.41 1.37 1sqqJ1 ARG 8 H 0.03 0.15 -0.53 -0.55 8.46 7.55 1sqqJ1 ARG 8 HA 0.01 0.09 0.53 -0.75 4.34 4.23 1sqqJ1 ARG 8 HB2 0.00 0.30 0.18 -0.04 1.90 2.34 1sqqJ1 ARG 8 HB3 -0.02 0.05 0.01 -0.04 1.80 1.79 1sqqJ1 ARG 8 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 1sqqJ1 ARG 8 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 1sqqJ1 ARG 8 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 1sqqJ1 ARG 8 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.16 1sqqJ1 LEU 9 H -0.02 0.27 -0.24 -0.55 8.37 7.83 1sqqJ1 LEU 9 HA -0.22 0.06 0.54 -0.75 4.35 3.97 1sqqJ1 LEU 9 HB2 -0.02 0.01 0.24 -0.04 1.64 1.82 1sqqJ1 LEU 9 HB3 -0.35 -0.00 -0.02 -0.04 1.64 1.23 1sqqJ1 LEU 9 HG -0.06 0.10 0.13 -0.04 1.64 1.77 1sqqJ1 LEU 9 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.78 1sqqJ1 LEU 9 HD23 -0.18 -0.01 0.03 -0.04 0.89 0.68 1sqqJ1 TYR 10 H 0.16 0.50 -0.35 -0.55 8.29 8.04 1sqqJ1 TYR 10 HA 0.22 -0.00 0.61 -0.75 4.56 4.63 1sqqJ1 TYR 10 HB2 0.22 0.02 0.01 -0.04 3.06 3.27 1sqqJ1 TYR 10 HB3 0.08 0.07 0.08 -0.04 2.98 3.17 1sqqJ1 TYR 10 HD2 0.13 0.01 -0.11 -0.04 7.15 7.14 1sqqJ1 TYR 10 HE2 0.01 0.04 -0.09 -0.04 6.85 6.76 1sqqJ1 SER 11 H 0.11 0.49 0.01 -0.55 8.46 8.52 1sqqJ1 SER 11 HA -0.13 0.02 0.55 -0.75 4.49 4.18 1sqqJ1 SER 11 HB2 0.01 0.08 0.21 -0.04 3.95 4.21 1sqqJ1 SER 11 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.85 1sqqJ1 LEU 12 H -0.11 0.27 -0.42 -0.55 8.37 7.56 1sqqJ1 LEU 12 HA -0.07 0.11 0.19 -0.75 4.35 3.83 1sqqJ1 LEU 12 HB2 -0.08 0.33 0.10 -0.04 1.64 1.95 1sqqJ1 LEU 12 HB3 -0.09 -0.02 -0.07 -0.04 1.64 1.42 1sqqJ1 LEU 12 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 1sqqJ1 LEU 12 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1sqqJ1 LEU 12 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1sqqJ1 LEU 13 H -0.15 0.03 -0.18 -0.55 8.37 7.52 1sqqJ1 LEU 13 HA -0.04 0.11 0.76 -0.75 4.35 4.43 1sqqJ1 LEU 13 HB2 -0.43 0.12 0.09 -0.04 1.64 1.38 1sqqJ1 LEU 13 HB3 -0.10 0.02 0.01 -0.04 1.64 1.53 1sqqJ1 LEU 13 HG -0.14 -0.06 -0.40 -0.04 1.64 0.99 1sqqJ1 LEU 13 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 1sqqJ1 LEU 13 HD23 -0.06 0.03 0.05 -0.04 0.89 0.87 1sqqJ1 PHE 14 H -0.08 0.25 0.25 -0.55 8.34 8.20 1sqqJ1 PHE 14 HA 0.32 0.08 0.40 -0.75 4.62 4.67 1sqqJ1 PHE 14 HB2 0.11 -0.04 0.19 -0.04 3.15 3.37 1sqqJ1 PHE 14 HB3 0.22 -0.01 0.06 -0.04 3.06 3.28 1sqqJ1 PHE 14 HD2 0.37 -0.00 -0.13 -0.04 7.28 7.48 1sqqJ1 PHE 14 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.31 1sqqJ1 PHE 14 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 1sqqJ1 ARG 15 H -0.19 0.15 -0.21 -0.55 8.46 7.65 1sqqJ1 ARG 15 HA -0.33 0.04 0.31 -0.75 4.34 3.60 1sqqJ1 ARG 15 HB2 -0.40 0.20 0.13 -0.04 1.90 1.79 1sqqJ1 ARG 15 HB3 -0.16 -0.12 0.10 -0.04 1.80 1.58 1sqqJ1 ARG 15 HG2 -0.12 -0.03 -0.03 -0.04 1.67 1.45 1sqqJ1 ARG 15 HG3 -0.56 -0.01 -0.02 -0.04 1.67 1.03 1sqqJ1 ARG 15 HD2 -0.13 0.01 0.02 -0.04 3.22 3.07 1sqqJ1 ARG 15 HD3 -0.10 -0.00 0.02 -0.04 3.22 3.10 1sqqJ1 ARG 16 H -0.06 0.10 -0.03 -0.55 8.46 7.92 1sqqJ1 ARG 16 HA -0.02 0.07 0.54 -0.75 4.34 4.18 1sqqJ1 ARG 16 HB2 0.01 -0.24 0.00 -0.04 1.90 1.64 1sqqJ1 ARG 16 HB3 -0.00 0.03 0.10 -0.04 1.80 1.89 1sqqJ1 ARG 16 HG2 -0.03 0.05 0.04 -0.04 1.67 1.70 1sqqJ1 ARG 16 HG3 -0.03 0.01 0.07 -0.04 1.67 1.68 1sqqJ1 ARG 16 HD2 -0.02 0.08 0.01 -0.04 3.22 3.26 1sqqJ1 ARG 16 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.12 1sqqJ1 THR 17 H -0.00 0.14 0.20 -0.55 8.28 8.06 1sqqJ1 THR 17 HA 0.04 0.17 0.40 -0.75 4.39 4.25 1sqqJ1 THR 17 HB 0.02 -0.10 0.16 -0.04 4.32 4.36 1sqqJ1 THR 17 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 1sqqJ1 SER 18 H 0.05 0.12 0.03 -0.55 8.46 8.10 1sqqJ1 SER 18 HA 0.05 0.07 0.44 -0.75 4.49 4.30 1sqqJ1 SER 18 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.87 1sqqJ1 SER 18 HB3 0.03 -0.06 -0.00 -0.04 3.93 3.85 1sqqJ1 THR 19 H 0.06 0.16 -0.21 -0.55 8.28 7.74 1sqqJ1 THR 19 HA 0.05 -0.04 0.20 -0.75 4.39 3.85 1sqqJ1 THR 19 HB 0.03 0.03 0.12 -0.04 4.32 4.46 1sqqJ1 THR 19 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1sqqJ1 PHE 20 H 0.25 0.47 -0.12 -0.55 8.34 8.39 1sqqJ1 PHE 20 HA 0.20 -0.00 0.64 -0.75 4.62 4.70 1sqqJ1 PHE 20 HB2 0.11 0.15 0.08 -0.04 3.15 3.45 1sqqJ1 PHE 20 HB3 0.05 0.10 0.24 -0.04 3.06 3.41 1sqqJ1 PHE 20 HD2 0.17 -0.02 0.01 -0.04 7.28 7.40 1sqqJ1 PHE 20 HE2 -0.39 -0.03 -0.01 -0.04 7.38 6.90 1sqqJ1 PHE 20 HZ -0.16 -0.02 -0.01 -0.04 7.32 7.08 1sqqJ1 ALA 21 H 0.21 0.82 0.11 -0.55 8.40 8.99 1sqqJ1 ALA 21 HA -0.02 -0.03 0.32 -0.75 4.34 3.87 1sqqJ1 ALA 21 HB3 0.08 0.01 0.15 -0.04 1.41 1.61 1sqqJ1 LEU 22 H 0.06 0.61 0.04 -0.55 8.37 8.52 1sqqJ1 LEU 22 HA 0.02 -0.03 0.38 -0.75 4.35 3.97 1sqqJ1 LEU 22 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 1sqqJ1 LEU 22 HB3 0.03 0.08 0.13 -0.04 1.64 1.84 1sqqJ1 LEU 22 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 1sqqJ1 LEU 22 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1sqqJ1 LEU 22 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1sqqJ1 THR 23 H 0.02 0.66 -0.22 -0.55 8.28 8.20 1sqqJ1 THR 23 HA -0.00 -0.05 0.51 -0.75 4.39 4.09 1sqqJ1 THR 23 HB 0.02 0.19 0.28 -0.04 4.32 4.78 1sqqJ1 THR 23 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 1sqqJ1 ILE 24 H -0.14 0.70 0.01 -0.55 8.25 8.27 1sqqJ1 ILE 24 HA -0.09 -0.03 0.22 -0.75 4.18 3.52 1sqqJ1 ILE 24 HB -0.17 -0.05 0.09 -0.04 1.89 1.71 1sqqJ1 ILE 24 HG12 -0.16 -0.03 0.00 -0.04 1.49 1.26 1sqqJ1 ILE 24 HG13 -0.09 0.13 0.05 -0.04 1.21 1.26 1sqqJ1 ILE 24 HG23 -0.52 0.07 0.01 -0.04 0.93 0.45 1sqqJ1 ILE 24 HD13 -0.08 -0.02 -0.09 -0.04 0.88 0.64 1sqqJ1 VAL 25 H -0.02 0.71 -0.11 -0.55 8.24 8.27 1sqqJ1 VAL 25 HA -0.00 0.01 0.43 -0.75 4.13 3.81 1sqqJ1 VAL 25 HB 0.01 0.04 0.16 -0.04 2.12 2.30 1sqqJ1 VAL 25 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1sqqJ1 VAL 25 HG23 -0.00 0.08 0.03 -0.04 0.95 1.02 1sqqJ1 VAL 26 H 0.04 0.67 0.13 -0.55 8.24 8.52 1sqqJ1 VAL 26 HA 0.12 -0.04 0.48 -0.75 4.13 3.93 1sqqJ1 VAL 26 HB 0.06 0.20 0.23 -0.04 2.12 2.57 1sqqJ1 VAL 26 HG13 0.20 -0.02 -0.05 -0.04 0.97 1.06 1sqqJ1 VAL 26 HG23 0.07 -0.01 0.09 -0.04 0.95 1.06 1sqqJ1 GLY 27 H 0.05 0.79 -0.13 -0.55 8.43 8.59 1sqqJ1 GLY 27 HA2 0.12 -0.05 0.36 -0.51 4.01 3.93 1sqqJ1 GLY 27 HA3 0.04 0.07 0.26 -0.51 4.01 3.87 1sqqJ1 ALA 28 H 0.05 0.60 -0.10 -0.55 8.40 8.41 1sqqJ1 ALA 28 HA 0.07 -0.01 0.50 -0.75 4.34 4.14 1sqqJ1 ALA 28 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 1sqqJ1 LEU 29 H 0.11 0.40 -0.21 -0.55 8.37 8.13 1sqqJ1 LEU 29 HA 0.04 0.02 0.19 -0.75 4.35 3.83 1sqqJ1 LEU 29 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1sqqJ1 LEU 29 HB3 0.03 0.16 0.22 -0.04 1.64 2.01 1sqqJ1 LEU 29 HG -0.15 -0.04 -0.13 -0.04 1.64 1.28 1sqqJ1 LEU 29 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1sqqJ1 LEU 29 HD23 -0.27 -0.01 0.00 -0.04 0.89 0.57 1sqqJ1 PHE 30 H 0.25 0.44 0.07 -0.55 8.34 8.54 1sqqJ1 PHE 30 HA 0.04 0.02 0.59 -0.75 4.62 4.51 1sqqJ1 PHE 30 HB2 0.06 0.12 0.17 -0.04 3.15 3.46 1sqqJ1 PHE 30 HB3 0.06 -0.02 0.01 -0.04 3.06 3.06 1sqqJ1 PHE 30 HD2 0.02 0.16 0.07 -0.04 7.28 7.50 1sqqJ1 PHE 30 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 1sqqJ1 PHE 30 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 1sqqJ1 PHE 31 H 0.36 0.51 -0.22 -0.55 8.34 8.44 1sqqJ1 PHE 31 HA 0.11 -0.05 0.29 -0.75 4.62 4.22 1sqqJ1 PHE 31 HB2 0.05 0.11 0.17 -0.04 3.15 3.45 1sqqJ1 PHE 31 HB3 0.04 0.17 0.22 -0.04 3.06 3.45 1sqqJ1 PHE 31 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.23 1sqqJ1 PHE 31 HE2 -0.20 -0.00 -0.03 -0.04 7.38 7.10 1sqqJ1 PHE 31 HZ -0.41 0.00 -0.02 -0.04 7.32 6.85 1sqqJ1 GLU 32 H 0.19 0.49 -0.23 -0.55 8.60 8.49 1sqqJ1 GLU 32 HA 0.05 -0.03 0.14 -0.75 4.29 3.70 1sqqJ1 GLU 32 HB2 0.16 0.03 0.11 -0.04 2.09 2.34 1sqqJ1 GLU 32 HB3 0.08 0.12 0.15 -0.04 1.99 2.29 1sqqJ1 GLU 32 HG2 0.05 -0.04 -0.07 -0.04 2.34 2.24 1sqqJ1 GLU 32 HG3 0.09 -0.03 0.03 -0.04 2.34 2.39 1sqqJ1 ARG 33 H 0.02 0.40 -0.03 -0.55 8.46 8.30 1sqqJ1 ARG 33 HA -0.02 -0.02 0.71 -0.75 4.34 4.25 1sqqJ1 ARG 33 HB2 -0.05 -0.01 0.19 -0.04 1.90 1.99 1sqqJ1 ARG 33 HB3 -0.01 0.18 0.27 -0.04 1.80 2.21 1sqqJ1 ARG 33 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1sqqJ1 ARG 33 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1sqqJ1 ARG 33 HD2 -0.03 -0.03 0.10 -0.04 3.22 3.21 1sqqJ1 ARG 33 HD3 -0.04 0.01 0.05 -0.04 3.22 3.19 1sqqJ1 ALA 34 H 0.01 0.63 0.01 -0.55 8.40 8.51 1sqqJ1 ALA 34 HA -0.02 -0.04 0.08 -0.75 4.34 3.61 1sqqJ1 ALA 34 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 1sqqJ1 PHE 35 H -0.19 0.89 0.02 -0.55 8.34 8.51 1sqqJ1 PHE 35 HA -0.25 0.02 0.61 -0.75 4.62 4.25 1sqqJ1 PHE 35 HB2 -1.19 -0.01 0.06 -0.04 3.15 1.97 1sqqJ1 PHE 35 HB3 -0.51 0.04 0.03 -0.04 3.06 2.58 1sqqJ1 PHE 35 HD2 -0.14 0.02 -0.08 -0.04 7.28 7.04 1sqqJ1 PHE 35 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1sqqJ1 PHE 35 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.29 1sqqJ1 ASP 36 H -0.02 0.53 -0.09 -0.55 8.40 8.27 1sqqJ1 ASP 36 HA -0.14 -0.02 0.37 -0.75 4.63 4.09 1sqqJ1 ASP 36 HB2 -0.02 0.31 0.37 -0.04 2.71 3.33 1sqqJ1 ASP 36 HB3 -0.04 -0.12 0.06 -0.04 2.70 2.56 1sqqJ1 GLN 37 H -0.06 0.17 0.12 -0.55 8.47 8.15 1sqqJ1 GLN 37 HA -0.06 -0.02 0.52 -0.75 4.36 4.05 1sqqJ1 GLN 37 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.16 1sqqJ1 GLN 37 HB3 -0.06 0.20 0.00 -0.04 2.02 2.12 1sqqJ1 GLN 37 HG2 -0.05 0.05 -0.11 -0.04 2.40 2.25 1sqqJ1 GLN 37 HG3 -0.04 -0.06 -0.04 -0.04 2.39 2.21 1sqqJ1 GLN 37 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 1sqqJ1 GLN 37 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 1sqqJ1 GLY 38 H -0.15 0.42 -0.33 -0.55 8.43 7.82 1sqqJ1 GLY 38 HA2 -0.08 -0.03 0.14 -0.51 4.01 3.52 1sqqJ1 GLY 38 HA3 -0.13 0.12 0.29 -0.51 4.01 3.78 1sqqJ1 ALA 39 H -0.39 0.64 0.02 -0.55 8.40 8.12 1sqqJ1 ALA 39 HA -0.22 0.05 0.89 -0.75 4.34 4.31 1sqqJ1 ALA 39 HB3 -0.59 -0.00 0.13 -0.04 1.41 0.90 1sqqJ1 ASP 40 H -0.14 0.90 0.15 -0.55 8.40 8.76 1sqqJ1 ASP 40 HA 0.02 -0.03 0.57 -0.75 4.63 4.43 1sqqJ1 ASP 40 HB2 -0.06 0.12 0.34 -0.04 2.71 3.08 1sqqJ1 ASP 40 HB3 -0.03 -0.07 0.12 -0.04 2.70 2.68 1sqqJ1 ALA 41 H -0.04 0.93 0.19 -0.55 8.40 8.94 1sqqJ1 ALA 41 HA 0.05 -0.03 0.21 -0.75 4.34 3.82 1sqqJ1 ALA 41 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1sqqJ1 ILE 42 H -0.00 0.28 -0.42 -0.55 8.25 7.55 1sqqJ1 ILE 42 HA 0.06 0.02 0.66 -0.75 4.18 4.18 1sqqJ1 ILE 42 HB -0.01 0.11 0.23 -0.04 1.89 2.18 1sqqJ1 ILE 42 HG12 -0.04 0.24 0.15 -0.04 1.49 1.80 1sqqJ1 ILE 42 HG13 -0.02 -0.05 0.09 -0.04 1.21 1.19 1sqqJ1 ILE 42 HG23 0.05 -0.02 -0.01 -0.04 0.93 0.90 1sqqJ1 ILE 42 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.79 1sqqJ1 TYR 43 H 0.16 0.55 -0.08 -0.55 8.29 8.37 1sqqJ1 TYR 43 HA 0.04 -0.00 0.38 -0.75 4.56 4.22 1sqqJ1 TYR 43 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 1sqqJ1 TYR 43 HB3 -0.00 0.02 0.24 -0.04 2.98 3.20 1sqqJ1 TYR 43 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 1sqqJ1 TYR 43 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1sqqJ1 GLU 44 H 0.22 0.24 0.10 -0.55 8.60 8.61 1sqqJ1 GLU 44 HA 0.19 -0.06 0.46 -0.75 4.29 4.12 1sqqJ1 GLU 44 HB2 0.05 -0.09 -0.10 -0.04 2.09 1.91 1sqqJ1 GLU 44 HB3 0.13 0.07 -0.07 -0.04 1.99 2.07 1sqqJ1 GLU 44 HG2 0.48 0.05 -0.16 -0.04 2.34 2.67 1sqqJ1 GLU 44 HG3 -0.21 -0.08 -0.05 -0.04 2.34 1.96 1sqqJ1 HIS 45 H 0.20 0.32 -0.46 -0.55 8.41 7.93 1sqqJ1 HIS 45 HA 0.10 0.01 0.41 -0.75 4.63 4.40 1sqqJ1 HIS 45 HB2 0.06 0.08 0.16 -0.04 3.26 3.53 1sqqJ1 HIS 45 HB3 0.03 0.08 0.21 -0.04 3.20 3.47 1sqqJ1 HIS 45 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.77 1sqqJ1 HIS 45 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 1sqqJ1 ILE 46 H 0.05 0.39 0.06 -0.55 8.25 8.20 1sqqJ1 ILE 46 HA -0.10 0.11 0.60 -0.75 4.18 4.04 1sqqJ1 ILE 46 HB 0.11 -0.03 0.07 -0.04 1.89 2.00 1sqqJ1 ILE 46 HG12 0.02 -0.05 0.07 -0.04 1.49 1.50 1sqqJ1 ILE 46 HG13 -0.02 -0.02 0.18 -0.04 1.21 1.30 1sqqJ1 ILE 46 HG23 0.02 0.04 0.07 -0.04 0.93 1.02 1sqqJ1 ILE 46 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 1sqqJ1 ASN 47 H -0.12 0.35 -0.34 -0.55 8.53 7.87 1sqqJ1 ASN 47 HA -0.12 0.04 0.23 -0.75 4.76 4.16 1sqqJ1 ASN 47 HB2 -0.16 0.03 0.07 -0.04 2.88 2.78 1sqqJ1 ASN 47 HB3 -0.10 -0.18 0.18 -0.04 2.79 2.65 1sqqJ1 ASN 47 HD21 -0.75 -0.08 -0.08 -0.04 7.03 6.07 1sqqJ1 ASN 47 HD22 -0.82 0.39 -0.01 -0.04 7.74 7.27 1sqqJ1 GLU 48 H -0.12 0.00 0.13 -0.55 8.60 8.07 1sqqJ1 GLU 48 HA -0.24 0.11 0.09 -0.75 4.29 3.49 1sqqJ1 GLU 48 HB2 -0.31 0.01 -0.01 -0.04 2.09 1.74 1sqqJ1 GLU 48 HB3 -0.31 -0.05 0.10 -0.04 1.99 1.69 1sqqJ1 GLU 48 HG2 -0.75 -0.08 0.09 -0.04 2.34 1.56 1sqqJ1 GLU 48 HG3 -1.40 -0.04 0.19 -0.04 2.34 1.05 1sqqJ1 GLY 49 H -0.05 0.08 0.13 -0.55 8.43 8.05 1sqqJ1 GLY 49 HA2 0.01 0.05 0.28 -0.51 4.01 3.85 1sqqJ1 GLY 49 HA3 0.04 0.02 0.13 -0.51 4.01 3.68 1sqqJ1 LYS 50 H 0.25 0.14 -0.13 -0.55 8.42 8.13 1sqqJ1 LYS 50 HA 0.10 0.16 0.25 -0.75 4.32 4.08 1sqqJ1 LYS 50 HB2 0.08 0.02 -0.05 -0.04 1.87 1.89 1sqqJ1 LYS 50 HB3 0.07 0.05 -0.10 -0.04 1.79 1.77 1sqqJ1 LYS 50 HG2 0.05 -0.21 0.11 -0.04 1.46 1.37 1sqqJ1 LYS 50 HG3 0.05 0.06 -0.02 -0.04 1.46 1.51 1sqqJ1 LYS 50 HD2 0.05 0.04 -0.03 -0.04 1.69 1.71 1sqqJ1 LYS 50 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1sqqJ1 LYS 50 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1sqqJ1 LYS 50 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1sqqJ1 LEU 51 H 0.05 0.18 0.06 -0.55 8.37 8.11 1sqqJ1 LEU 51 HA 0.14 -0.19 0.32 -0.75 4.35 3.88 1sqqJ1 LEU 51 HB2 -0.05 0.09 0.19 -0.04 1.64 1.83 1sqqJ1 LEU 51 HB3 0.17 -0.01 0.21 -0.04 1.64 1.96 1sqqJ1 LEU 51 HG 0.08 0.04 0.07 -0.04 1.64 1.79 1sqqJ1 LEU 51 HD13 0.21 0.03 0.04 -0.04 0.93 1.17 1sqqJ1 LEU 51 HD23 0.14 0.02 -0.11 -0.04 0.89 0.90 1sqqJ1 TRP 52 H 0.25 0.56 0.28 -0.55 7.97 8.51 1sqqJ1 TRP 52 HA -0.01 0.10 0.18 -0.75 4.62 4.14 1sqqJ1 TRP 52 HB2 -0.01 0.09 -0.00 -0.04 3.23 3.27 1sqqJ1 TRP 52 HB3 -0.00 -0.02 0.06 -0.04 3.23 3.22 1sqqJ1 TRP 52 HD1 -0.04 0.14 -0.01 -0.04 7.22 7.28 1sqqJ1 TRP 52 HE1 -0.06 0.07 -0.01 -0.04 10.20 10.16 1sqqJ1 TRP 52 HE3 -0.01 -0.06 0.05 -0.04 7.59 7.53 1sqqJ1 TRP 52 HZ2 -0.04 0.24 -0.06 -0.04 7.44 7.55 1sqqJ1 TRP 52 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.06 1sqqJ1 TRP 52 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10 1sqqJ1 LYS 53 H 0.25 0.28 0.10 -0.55 8.42 8.50 1sqqJ1 LYS 53 HA 0.16 0.14 0.70 -0.75 4.32 4.57 1sqqJ1 LYS 53 HB2 0.16 -0.01 -0.01 -0.04 1.87 1.97 1sqqJ1 LYS 53 HB3 0.20 -0.00 0.04 -0.04 1.79 1.98 1sqqJ1 LYS 53 HG2 0.11 0.00 0.04 -0.04 1.46 1.57 1sqqJ1 LYS 53 HG3 0.11 0.01 0.01 -0.04 1.46 1.56 1sqqJ1 LYS 53 HD2 0.13 0.06 -0.07 -0.04 1.69 1.77 1sqqJ1 LYS 53 HD3 0.09 -0.00 0.03 -0.04 1.68 1.75 1sqqJ1 LYS 53 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1sqqJ1 LYS 53 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1sqqJ1 HIS 54 H 0.27 0.03 -0.07 -0.55 8.41 8.09 1sqqJ1 HIS 54 HA 0.08 0.05 0.38 -0.75 4.63 4.38 1sqqJ1 HIS 54 HB2 0.05 -0.09 -0.37 -0.04 3.26 2.82 1sqqJ1 HIS 54 HB3 0.05 0.11 -0.18 -0.04 3.20 3.14 1sqqJ1 HIS 54 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.88 1sqqJ1 HIS 54 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 1sqqJ1 ILE 55 H 0.18 0.48 -0.30 -0.55 8.25 8.06 1sqqJ1 ILE 55 HA 0.06 0.03 -0.02 -0.75 4.18 3.50 1sqqJ1 ILE 55 HB 0.12 0.12 0.12 -0.04 1.89 2.21 1sqqJ1 ILE 55 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 1sqqJ1 ILE 55 HG13 0.03 -0.03 0.06 -0.04 1.21 1.23 1sqqJ1 ILE 55 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 1sqqJ1 ILE 55 HD13 0.07 0.00 0.02 -0.04 0.88 0.92 1sqqJ1 LYS 56 H 0.03 0.27 -0.67 -0.55 8.42 7.49 1sqqJ1 LYS 56 HA -0.14 0.13 0.38 -0.75 4.32 3.94 1sqqJ1 LYS 56 HB2 -0.17 0.21 0.16 -0.04 1.87 2.03 1sqqJ1 LYS 56 HB3 -0.94 -0.01 -0.00 -0.04 1.79 0.80 1sqqJ1 LYS 56 HG2 -0.17 -0.00 0.01 -0.04 1.46 1.26 1sqqJ1 LYS 56 HG3 -0.12 0.02 -0.03 -0.04 1.46 1.29 1sqqJ1 LYS 56 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 1sqqJ1 LYS 56 HD3 0.02 -0.03 0.07 -0.04 1.68 1.70 1sqqJ1 LYS 56 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 1sqqJ1 LYS 56 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1sqqJ1 HIS 57 H 0.05 0.22 0.11 -0.55 8.41 8.25 1sqqJ1 HIS 57 HA 0.03 0.19 0.34 -0.75 4.63 4.44 1sqqJ1 HIS 57 HB2 0.03 0.01 0.09 -0.04 3.26 3.35 1sqqJ1 HIS 57 HB3 0.02 0.01 0.09 -0.04 3.20 3.27 1sqqJ1 HIS 57 HD2 0.02 0.02 -0.04 -0.04 6.97 6.93 1sqqJ1 HIS 57 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 1sqqJ1 LYS 58 H 0.05 0.25 0.02 -0.55 8.42 8.18 1sqqJ1 LYS 58 HA 0.02 0.12 0.25 -0.75 4.32 3.96 1sqqJ1 LYS 58 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.85 1sqqJ1 LYS 58 HB3 -0.10 0.06 -0.03 -0.04 1.79 1.68 1sqqJ1 LYS 58 HG2 -0.11 0.02 0.02 -0.04 1.46 1.36 1sqqJ1 LYS 58 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.41 1sqqJ1 LYS 58 HD2 -0.22 -0.05 0.03 -0.04 1.69 1.41 1sqqJ1 LYS 58 HD3 -0.45 0.01 0.00 -0.04 1.68 1.21 1sqqJ1 LYS 58 HE2 -0.05 0.02 0.01 -0.04 2.99 2.92 1sqqJ1 LYS 58 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1sqqJ1 TYR 59 H 0.14 0.13 -0.13 -0.55 8.29 7.88 1sqqJ1 TYR 59 HA -0.02 0.10 0.58 -0.75 4.56 4.47 1sqqJ1 TYR 59 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 1sqqJ1 TYR 59 HB3 -0.02 0.06 -0.03 -0.04 2.98 2.95 1sqqJ1 TYR 59 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.02 1sqqJ1 TYR 59 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1sqqJ1 GLU 60 H 0.07 0.15 -0.37 -0.55 8.60 7.91 1sqqJ1 GLU 60 HA 0.05 0.05 0.04 -0.75 4.29 3.68 1sqqJ1 GLU 60 HB2 0.05 0.15 0.08 -0.04 2.09 2.33 1sqqJ1 GLU 60 HB3 0.03 -0.04 0.05 -0.04 1.99 2.00 1sqqJ1 GLU 60 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 1sqqJ1 GLU 60 HG3 0.09 -0.02 -0.03 -0.04 2.34 2.34 1sqqJ1 ASN 61 H -0.07 0.26 -0.46 -0.55 8.53 7.72 1sqqJ1 ASN 61 HA -0.00 0.04 -0.32 -0.75 4.76 3.72 1sqqJ1 ASN 61 HB2 -0.05 0.16 -0.00 -0.04 2.88 2.95 1sqqJ1 ASN 61 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.72 1sqqJ1 ASN 61 HD21 -0.02 -0.08 0.02 -0.04 7.03 6.91 1sqqJ1 ASN 61 HD22 -0.03 0.07 0.06 -0.04 7.74 7.79