============================================================================= 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 39.492 91.707 134.482 -99.200 -91.000 PHE 13 1.000 39.849 90.772 141.708 -99.200 -91.000 PHE 19 1.000 45.417 90.123 141.744 -99.200 -91.000 PHE 29 1.000 38.938 96.890 156.561 -99.200 -91.000 PHE 30 1.000 40.997 85.792 156.295 -99.200 -91.000 PHE 34 1.000 41.069 82.540 160.703 -99.200 -91.000 TYR 42 0.840 41.053 77.935 172.234 -99.200 -91.000 HIS 44 0.900 29.349 79.128 172.307 -99.200 -91.000 TRP 51 1.040 43.281 84.314 185.446 -99.200 -91.000 TRP6 51 1.020 43.679 86.650 185.187 -99.200 -91.000 HIS 53 0.900 35.304 82.551 179.182 -99.200 -91.000 HIS 56 0.900 33.242 86.224 186.761 -99.200 -91.000 TYR 58 0.840 40.264 84.360 191.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqxJ1 ALA 2 HA 0.02 -0.04 0.18 -0.75 4.34 3.74 1sqxJ1 ALA 2 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1sqxJ1 PRO 3 HA 0.00 0.12 0.71 -0.51 4.44 4.76 1sqxJ1 PRO 3 HB2 0.01 -0.02 0.01 -0.04 2.28 2.23 1sqxJ1 PRO 3 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1sqxJ1 PRO 3 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1sqxJ1 PRO 3 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1sqxJ1 PRO 3 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 1sqxJ1 PRO 3 HD3 0.01 0.08 0.02 -0.04 3.65 3.71 1sqxJ1 THR 4 H 0.01 0.21 -0.11 -0.55 8.28 7.85 1sqxJ1 THR 4 HA 0.01 0.09 0.26 -0.75 4.39 4.00 1sqxJ1 THR 4 HB 0.01 0.08 0.09 -0.04 4.32 4.46 1sqxJ1 THR 4 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1sqxJ1 LEU 5 H 0.02 0.12 0.19 -0.55 8.37 8.15 1sqxJ1 LEU 5 HA 0.00 0.20 0.28 -0.75 4.35 4.08 1sqxJ1 LEU 5 HB2 0.01 0.03 0.15 -0.04 1.64 1.78 1sqxJ1 LEU 5 HB3 0.01 0.01 0.01 -0.04 1.64 1.64 1sqxJ1 LEU 5 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1sqxJ1 LEU 5 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 1sqxJ1 LEU 5 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1sqxJ1 THR 6 H 0.03 0.09 0.08 -0.55 8.28 7.94 1sqxJ1 THR 6 HA 0.08 0.11 0.57 -0.75 4.39 4.40 1sqxJ1 THR 6 HB 0.09 0.07 -0.03 -0.04 4.32 4.40 1sqxJ1 THR 6 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 1sqxJ1 ALA 7 H 0.04 0.08 -0.46 -0.55 8.40 7.52 1sqxJ1 ALA 7 HA 0.12 0.07 0.48 -0.75 4.34 4.25 1sqxJ1 ALA 7 HB3 0.04 0.11 0.02 -0.04 1.41 1.54 1sqxJ1 ARG 8 H 0.02 0.37 -0.05 -0.55 8.46 8.25 1sqxJ1 ARG 8 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1sqxJ1 ARG 8 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 1sqxJ1 ARG 8 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.70 1sqxJ1 ARG 8 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1sqxJ1 ARG 8 HG3 -0.01 0.14 -0.00 -0.04 1.67 1.76 1sqxJ1 ARG 8 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1sqxJ1 ARG 8 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1sqxJ1 LEU 9 H -0.03 0.57 -0.16 -0.55 8.37 8.19 1sqxJ1 LEU 9 HA -0.25 0.04 0.51 -0.75 4.35 3.90 1sqxJ1 LEU 9 HB2 -0.03 0.06 0.24 -0.04 1.64 1.87 1sqxJ1 LEU 9 HB3 -0.29 0.01 -0.03 -0.04 1.64 1.28 1sqxJ1 LEU 9 HG -0.12 0.01 0.03 -0.04 1.64 1.51 1sqxJ1 LEU 9 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1sqxJ1 LEU 9 HD23 -0.34 -0.01 0.00 -0.04 0.89 0.51 1sqxJ1 TYR 10 H 0.11 0.48 -0.25 -0.55 8.29 8.09 1sqxJ1 TYR 10 HA 0.11 -0.06 0.54 -0.75 4.56 4.40 1sqxJ1 TYR 10 HB2 0.20 0.01 0.10 -0.04 3.06 3.33 1sqxJ1 TYR 10 HB3 0.06 0.14 0.21 -0.04 2.98 3.35 1sqxJ1 TYR 10 HD2 0.13 0.02 -0.07 -0.04 7.15 7.19 1sqxJ1 TYR 10 HE2 0.01 0.04 -0.10 -0.04 6.85 6.76 1sqxJ1 SER 11 H 0.02 0.70 0.05 -0.55 8.46 8.68 1sqxJ1 SER 11 HA -0.22 0.01 0.40 -0.75 4.49 3.92 1sqxJ1 SER 11 HB2 0.02 0.02 0.08 -0.04 3.95 4.04 1sqxJ1 SER 11 HB3 -0.03 0.02 0.15 -0.04 3.93 4.02 1sqxJ1 LEU 12 H -0.12 0.50 -0.16 -0.55 8.37 8.05 1sqxJ1 LEU 12 HA -0.08 0.08 0.49 -0.75 4.35 4.08 1sqxJ1 LEU 12 HB2 -0.11 0.24 0.15 -0.04 1.64 1.88 1sqxJ1 LEU 12 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44 1sqxJ1 LEU 12 HG -0.06 -0.02 0.01 -0.04 1.64 1.52 1sqxJ1 LEU 12 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1sqxJ1 LEU 12 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1sqxJ1 LEU 13 H -0.22 0.19 -0.19 -0.55 8.37 7.61 1sqxJ1 LEU 13 HA -0.05 0.16 0.93 -0.75 4.35 4.64 1sqxJ1 LEU 13 HB2 -0.48 0.19 0.10 -0.04 1.64 1.42 1sqxJ1 LEU 13 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.42 1sqxJ1 LEU 13 HG -0.14 -0.06 -0.27 -0.04 1.64 1.14 1sqxJ1 LEU 13 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1sqxJ1 LEU 13 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1sqxJ1 PHE 14 H -0.10 0.23 0.23 -0.55 8.34 8.15 1sqxJ1 PHE 14 HA 0.28 0.14 0.60 -0.75 4.62 4.89 1sqxJ1 PHE 14 HB2 0.24 -0.03 0.13 -0.04 3.15 3.44 1sqxJ1 PHE 14 HB3 0.19 -0.01 0.01 -0.04 3.06 3.20 1sqxJ1 PHE 14 HD2 0.33 0.03 -0.19 -0.04 7.28 7.41 1sqxJ1 PHE 14 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 1sqxJ1 PHE 14 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 1sqxJ1 ARG 15 H -0.32 0.47 0.07 -0.55 8.46 8.12 1sqxJ1 ARG 15 HA -0.25 0.01 0.32 -0.75 4.34 3.65 1sqxJ1 ARG 15 HB2 -0.62 0.22 0.14 -0.04 1.90 1.60 1sqxJ1 ARG 15 HB3 -0.20 -0.04 0.03 -0.04 1.80 1.54 1sqxJ1 ARG 15 HG2 -0.10 -0.04 -0.02 -0.04 1.67 1.47 1sqxJ1 ARG 15 HG3 -0.34 -0.03 0.02 -0.04 1.67 1.28 1sqxJ1 ARG 15 HD2 -0.19 0.06 0.03 -0.04 3.22 3.08 1sqxJ1 ARG 15 HD3 -0.10 -0.02 -0.01 -0.04 3.22 3.05 1sqxJ1 ARG 16 H -0.04 0.14 -0.25 -0.55 8.46 7.76 1sqxJ1 ARG 16 HA -0.00 0.14 0.78 -0.75 4.34 4.50 1sqxJ1 ARG 16 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 1sqxJ1 ARG 16 HB3 0.02 -0.11 0.03 -0.04 1.80 1.70 1sqxJ1 ARG 16 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.64 1sqxJ1 ARG 16 HG3 -0.04 0.03 -0.06 -0.04 1.67 1.56 1sqxJ1 ARG 16 HD2 -0.02 0.07 -0.00 -0.04 3.22 3.23 1sqxJ1 ARG 16 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 1sqxJ1 THR 17 H 0.02 0.18 0.18 -0.55 8.28 8.11 1sqxJ1 THR 17 HA 0.13 0.18 0.33 -0.75 4.39 4.27 1sqxJ1 THR 17 HB 0.05 -0.02 0.09 -0.04 4.32 4.39 1sqxJ1 THR 17 HG23 0.07 0.02 0.04 -0.04 1.22 1.30 1sqxJ1 SER 18 H 0.06 0.08 -0.06 -0.55 8.46 7.99 1sqxJ1 SER 18 HA 0.07 0.10 0.54 -0.75 4.49 4.44 1sqxJ1 SER 18 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 1sqxJ1 SER 18 HB3 0.04 0.04 0.11 -0.04 3.93 4.07 1sqxJ1 THR 19 H 0.07 0.06 -0.14 -0.55 8.28 7.71 1sqxJ1 THR 19 HA 0.05 -0.01 0.51 -0.75 4.39 4.19 1sqxJ1 THR 19 HB 0.07 0.22 0.05 -0.04 4.32 4.62 1sqxJ1 THR 19 HG23 0.01 0.04 0.14 -0.04 1.22 1.37 1sqxJ1 PHE 20 H 0.26 0.60 -0.04 -0.55 8.34 8.61 1sqxJ1 PHE 20 HA 0.22 0.05 0.53 -0.75 4.62 4.66 1sqxJ1 PHE 20 HB2 0.11 0.21 0.11 -0.04 3.15 3.54 1sqxJ1 PHE 20 HB3 0.05 0.04 0.16 -0.04 3.06 3.26 1sqxJ1 PHE 20 HD2 0.09 -0.00 -0.02 -0.04 7.28 7.31 1sqxJ1 PHE 20 HE2 -0.40 -0.03 -0.03 -0.04 7.38 6.88 1sqxJ1 PHE 20 HZ -0.18 -0.02 -0.02 -0.04 7.32 7.06 1sqxJ1 ALA 21 H 0.16 0.49 -0.15 -0.55 8.40 8.36 1sqxJ1 ALA 21 HA -0.10 0.03 0.59 -0.75 4.34 4.10 1sqxJ1 ALA 21 HB3 0.05 0.02 0.17 -0.04 1.41 1.61 1sqxJ1 LEU 22 H 0.04 0.70 0.07 -0.55 8.37 8.63 1sqxJ1 LEU 22 HA 0.01 -0.04 0.43 -0.75 4.35 4.00 1sqxJ1 LEU 22 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 1sqxJ1 LEU 22 HB3 0.03 0.12 0.21 -0.04 1.64 1.95 1sqxJ1 LEU 22 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 1sqxJ1 LEU 22 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1sqxJ1 LEU 22 HD23 0.01 0.00 -0.00 -0.04 0.89 0.87 1sqxJ1 THR 23 H 0.03 0.74 -0.09 -0.55 8.28 8.41 1sqxJ1 THR 23 HA 0.01 -0.01 0.55 -0.75 4.39 4.18 1sqxJ1 THR 23 HB 0.03 0.04 0.12 -0.04 4.32 4.46 1sqxJ1 THR 23 HG23 0.17 0.02 0.03 -0.04 1.22 1.39 1sqxJ1 ILE 24 H -0.12 0.40 -0.30 -0.55 8.25 7.68 1sqxJ1 ILE 24 HA -0.10 0.03 0.57 -0.75 4.18 3.93 1sqxJ1 ILE 24 HB -0.21 0.14 0.26 -0.04 1.89 2.04 1sqxJ1 ILE 24 HG12 -0.29 -0.07 0.04 -0.04 1.49 1.13 1sqxJ1 ILE 24 HG13 -0.43 0.00 0.02 -0.04 1.21 0.76 1sqxJ1 ILE 24 HG23 -0.12 -0.03 -0.07 -0.04 0.93 0.67 1sqxJ1 ILE 24 HD13 -0.86 0.01 -0.02 -0.04 0.88 -0.03 1sqxJ1 VAL 25 H -0.03 0.57 0.03 -0.55 8.24 8.27 1sqxJ1 VAL 25 HA 0.00 0.03 0.36 -0.75 4.13 3.77 1sqxJ1 VAL 25 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1sqxJ1 VAL 25 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 1sqxJ1 VAL 25 HG23 -0.01 0.07 0.04 -0.04 0.95 1.00 1sqxJ1 VAL 26 H 0.04 0.60 0.07 -0.55 8.24 8.40 1sqxJ1 VAL 26 HA 0.14 0.01 0.63 -0.75 4.13 4.16 1sqxJ1 VAL 26 HB 0.05 0.14 0.16 -0.04 2.12 2.42 1sqxJ1 VAL 26 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.95 1sqxJ1 VAL 26 HG23 0.07 -0.01 0.08 -0.04 0.95 1.05 1sqxJ1 GLY 27 H 0.05 0.44 -0.35 -0.55 8.43 8.02 1sqxJ1 GLY 27 HA2 0.11 -0.04 0.44 -0.51 4.01 4.02 1sqxJ1 GLY 27 HA3 0.04 0.16 0.36 -0.51 4.01 4.06 1sqxJ1 ALA 28 H 0.06 0.38 -0.23 -0.55 8.40 8.06 1sqxJ1 ALA 28 HA 0.11 0.01 0.44 -0.75 4.34 4.14 1sqxJ1 ALA 28 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1sqxJ1 LEU 29 H 0.10 0.45 -0.10 -0.55 8.37 8.27 1sqxJ1 LEU 29 HA 0.00 0.04 0.57 -0.75 4.35 4.20 1sqxJ1 LEU 29 HB2 0.02 0.11 0.22 -0.04 1.64 1.95 1sqxJ1 LEU 29 HB3 0.04 0.09 0.24 -0.04 1.64 1.97 1sqxJ1 LEU 29 HG -0.25 -0.04 -0.01 -0.04 1.64 1.30 1sqxJ1 LEU 29 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.88 1sqxJ1 LEU 29 HD23 -0.19 -0.00 0.04 -0.04 0.89 0.70 1sqxJ1 PHE 30 H 0.33 0.46 -0.06 -0.55 8.34 8.53 1sqxJ1 PHE 30 HA 0.04 0.01 0.30 -0.75 4.62 4.22 1sqxJ1 PHE 30 HB2 0.06 0.14 0.11 -0.04 3.15 3.43 1sqxJ1 PHE 30 HB3 0.05 -0.03 0.04 -0.04 3.06 3.09 1sqxJ1 PHE 30 HD2 0.03 0.16 0.09 -0.04 7.28 7.51 1sqxJ1 PHE 30 HE2 0.01 -0.01 0.02 -0.04 7.38 7.37 1sqxJ1 PHE 30 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1sqxJ1 PHE 31 H 0.31 0.40 -0.25 -0.55 8.34 8.25 1sqxJ1 PHE 31 HA 0.11 0.03 0.72 -0.75 4.62 4.72 1sqxJ1 PHE 31 HB2 0.05 0.11 0.15 -0.04 3.15 3.41 1sqxJ1 PHE 31 HB3 0.03 0.07 0.15 -0.04 3.06 3.26 1sqxJ1 PHE 31 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.22 1sqxJ1 PHE 31 HE2 -0.21 0.00 -0.02 -0.04 7.38 7.11 1sqxJ1 PHE 31 HZ -0.44 0.00 -0.01 -0.04 7.32 6.83 1sqxJ1 GLU 32 H 0.16 0.57 -0.11 -0.55 8.60 8.67 1sqxJ1 GLU 32 HA 0.03 -0.02 0.42 -0.75 4.29 3.97 1sqxJ1 GLU 32 HB2 0.09 0.14 0.21 -0.04 2.09 2.49 1sqxJ1 GLU 32 HB3 0.02 0.11 0.17 -0.04 1.99 2.25 1sqxJ1 GLU 32 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.22 1sqxJ1 GLU 32 HG3 0.07 -0.04 0.08 -0.04 2.34 2.40 1sqxJ1 ARG 33 H -0.02 0.41 -0.15 -0.55 8.46 8.15 1sqxJ1 ARG 33 HA -0.04 0.05 0.53 -0.75 4.34 4.12 1sqxJ1 ARG 33 HB2 -0.09 0.03 0.10 -0.04 1.90 1.90 1sqxJ1 ARG 33 HB3 -0.03 0.08 0.15 -0.04 1.80 1.96 1sqxJ1 ARG 33 HG2 -0.02 0.01 -0.00 -0.04 1.67 1.61 1sqxJ1 ARG 33 HG3 -0.02 -0.04 -0.09 -0.04 1.67 1.48 1sqxJ1 ARG 33 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.16 1sqxJ1 ARG 33 HD3 -0.07 0.00 0.01 -0.04 3.22 3.12 1sqxJ1 ALA 34 H -0.02 0.42 -0.15 -0.55 8.40 8.11 1sqxJ1 ALA 34 HA -0.02 -0.01 0.08 -0.75 4.34 3.64 1sqxJ1 ALA 34 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1sqxJ1 PHE 35 H -0.21 0.69 -0.07 -0.55 8.34 8.19 1sqxJ1 PHE 35 HA -0.25 0.03 0.69 -0.75 4.62 4.33 1sqxJ1 PHE 35 HB2 -1.29 0.00 0.11 -0.04 3.15 1.94 1sqxJ1 PHE 35 HB3 -0.62 0.09 0.12 -0.04 3.06 2.61 1sqxJ1 PHE 35 HD2 -0.11 0.02 -0.03 -0.04 7.28 7.12 1sqxJ1 PHE 35 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1sqxJ1 PHE 35 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1sqxJ1 ASP 36 H -0.03 0.50 -0.03 -0.55 8.40 8.30 1sqxJ1 ASP 36 HA -0.19 -0.03 0.51 -0.75 4.63 4.17 1sqxJ1 ASP 36 HB2 -0.03 0.29 0.23 -0.04 2.71 3.16 1sqxJ1 ASP 36 HB3 -0.04 -0.06 0.00 -0.04 2.70 2.56 1sqxJ1 GLN 37 H -0.08 0.73 -0.07 -0.55 8.47 8.51 1sqxJ1 GLN 37 HA -0.05 0.02 0.57 -0.75 4.36 4.15 1sqxJ1 GLN 37 HB2 -0.04 0.10 0.05 -0.04 2.15 2.22 1sqxJ1 GLN 37 HB3 -0.05 0.08 0.07 -0.04 2.02 2.08 1sqxJ1 GLN 37 HG2 -0.03 -0.01 -0.10 -0.04 2.40 2.23 1sqxJ1 GLN 37 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 1sqxJ1 GLN 37 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1sqxJ1 GLN 37 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1sqxJ1 GLY 38 H -0.14 0.39 -0.20 -0.55 8.43 7.93 1sqxJ1 GLY 38 HA2 -0.08 0.01 0.29 -0.51 4.01 3.73 1sqxJ1 GLY 38 HA3 -0.13 0.09 0.38 -0.51 4.01 3.85 1sqxJ1 ALA 39 H -0.43 0.85 0.15 -0.55 8.40 8.42 1sqxJ1 ALA 39 HA -0.21 -0.01 0.28 -0.75 4.34 3.65 1sqxJ1 ALA 39 HB3 -0.67 0.00 0.10 -0.04 1.41 0.80 1sqxJ1 ASP 40 H -0.14 0.41 -0.25 -0.55 8.40 7.87 1sqxJ1 ASP 40 HA 0.01 0.03 0.69 -0.75 4.63 4.60 1sqxJ1 ASP 40 HB2 -0.04 0.22 0.19 -0.04 2.71 3.04 1sqxJ1 ASP 40 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 1sqxJ1 ALA 41 H -0.03 0.51 -0.06 -0.55 8.40 8.28 1sqxJ1 ALA 41 HA 0.05 -0.01 0.41 -0.75 4.34 4.04 1sqxJ1 ALA 41 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1sqxJ1 ILE 42 H -0.00 0.54 -0.13 -0.55 8.25 8.11 1sqxJ1 ILE 42 HA 0.05 0.05 0.61 -0.75 4.18 4.14 1sqxJ1 ILE 42 HB 0.01 0.06 0.10 -0.04 1.89 2.02 1sqxJ1 ILE 42 HG12 -0.04 0.28 -0.04 -0.04 1.49 1.64 1sqxJ1 ILE 42 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.05 1sqxJ1 ILE 42 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 1sqxJ1 ILE 42 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1sqxJ1 TYR 43 H 0.15 0.44 -0.11 -0.55 8.29 8.22 1sqxJ1 TYR 43 HA 0.02 -0.00 0.39 -0.75 4.56 4.21 1sqxJ1 TYR 43 HB2 -0.01 0.06 0.19 -0.04 3.06 3.26 1sqxJ1 TYR 43 HB3 -0.00 0.10 0.22 -0.04 2.98 3.26 1sqxJ1 TYR 43 HD2 0.02 0.01 -0.05 -0.04 7.15 7.09 1sqxJ1 TYR 43 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 1sqxJ1 GLU 44 H 0.16 0.64 -0.07 -0.55 8.60 8.79 1sqxJ1 GLU 44 HA 0.07 0.07 0.59 -0.75 4.29 4.27 1sqxJ1 GLU 44 HB2 0.13 0.04 0.10 -0.04 2.09 2.31 1sqxJ1 GLU 44 HB3 0.23 0.01 -0.00 -0.04 1.99 2.18 1sqxJ1 GLU 44 HG2 0.16 -0.06 0.03 -0.04 2.34 2.43 1sqxJ1 GLU 44 HG3 0.20 0.02 0.03 -0.04 2.34 2.54 1sqxJ1 HIS 45 H 0.14 0.36 -0.26 -0.55 8.41 8.11 1sqxJ1 HIS 45 HA -0.04 0.06 0.41 -0.75 4.63 4.30 1sqxJ1 HIS 45 HB2 0.00 0.12 0.17 -0.04 3.26 3.52 1sqxJ1 HIS 45 HB3 -0.01 0.04 0.13 -0.04 3.20 3.32 1sqxJ1 HIS 45 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 1sqxJ1 HIS 45 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 1sqxJ1 ILE 46 H 0.00 0.50 -0.14 -0.55 8.25 8.06 1sqxJ1 ILE 46 HA -0.11 0.04 0.65 -0.75 4.18 4.01 1sqxJ1 ILE 46 HB 0.00 0.06 0.10 -0.04 1.89 2.01 1sqxJ1 ILE 46 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 1sqxJ1 ILE 46 HG13 -0.06 -0.02 0.16 -0.04 1.21 1.25 1sqxJ1 ILE 46 HG23 -0.10 -0.00 -0.04 -0.04 0.93 0.75 1sqxJ1 ILE 46 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1sqxJ1 ASN 47 H -0.15 0.30 -0.60 -0.55 8.53 7.52 1sqxJ1 ASN 47 HA -0.14 0.04 0.72 -0.75 4.76 4.62 1sqxJ1 ASN 47 HB2 -0.24 0.09 0.18 -0.04 2.88 2.87 1sqxJ1 ASN 47 HB3 -0.14 -0.13 0.02 -0.04 2.79 2.49 1sqxJ1 ASN 47 HD21 -0.68 -0.11 -0.05 -0.04 7.03 6.16 1sqxJ1 ASN 47 HD22 -0.92 0.41 0.06 -0.04 7.74 7.25 1sqxJ1 GLU 48 H -0.16 0.07 -0.10 -0.55 8.60 7.86 1sqxJ1 GLU 48 HA -0.27 0.17 -0.01 -0.75 4.29 3.43 1sqxJ1 GLU 48 HB2 -0.21 0.08 0.07 -0.04 2.09 1.99 1sqxJ1 GLU 48 HB3 -0.16 -0.15 0.08 -0.04 1.99 1.73 1sqxJ1 GLU 48 HG2 -0.14 -0.07 -0.03 -0.04 2.34 2.06 1sqxJ1 GLU 48 HG3 -0.19 0.01 -0.08 -0.04 2.34 2.04 1sqxJ1 GLY 49 H -0.15 -0.03 0.05 -0.55 8.43 7.75 1sqxJ1 GLY 49 HA2 -0.24 0.19 0.80 -0.51 4.01 4.25 1sqxJ1 GLY 49 HA3 -0.09 -0.08 0.40 -0.51 4.01 3.73 1sqxJ1 LYS 50 H -0.02 0.10 0.04 -0.55 8.42 7.99 1sqxJ1 LYS 50 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 1sqxJ1 LYS 50 HB2 -0.04 0.21 -0.66 -0.04 1.87 1.34 1sqxJ1 LYS 50 HB3 -0.00 0.02 -0.18 -0.04 1.79 1.58 1sqxJ1 LYS 50 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1sqxJ1 LYS 50 HG3 -0.05 -0.11 -0.10 -0.04 1.46 1.17 1sqxJ1 LYS 50 HD2 -0.06 0.06 -0.09 -0.04 1.69 1.56 1sqxJ1 LYS 50 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.57 1sqxJ1 LYS 50 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1sqxJ1 LYS 50 HE3 -0.09 -0.17 -0.16 -0.04 2.99 2.54 1sqxJ1 LEU 51 H 0.17 0.79 0.59 -0.55 8.37 9.38 1sqxJ1 LEU 51 HA 0.15 0.16 0.90 -0.75 4.35 4.80 1sqxJ1 LEU 51 HB2 0.15 -0.19 0.11 -0.04 1.64 1.66 1sqxJ1 LEU 51 HB3 0.14 0.04 0.14 -0.04 1.64 1.92 1sqxJ1 LEU 51 HG 0.39 0.14 0.18 -0.04 1.64 2.31 1sqxJ1 LEU 51 HD13 0.12 -0.03 0.03 -0.04 0.93 1.01 1sqxJ1 LEU 51 HD23 0.06 0.02 0.09 -0.04 0.89 1.01 1sqxJ1 TRP 52 H 0.31 0.21 0.19 -0.55 7.97 8.13 1sqxJ1 TRP 52 HA 0.03 0.05 0.33 -0.75 4.62 4.28 1sqxJ1 TRP 52 HB2 0.03 0.03 0.16 -0.04 3.23 3.41 1sqxJ1 TRP 52 HB3 0.01 0.03 0.06 -0.04 3.23 3.29 1sqxJ1 TRP 52 HD1 0.06 0.01 0.02 -0.04 7.22 7.26 1sqxJ1 TRP 52 HE1 0.07 0.03 -0.02 -0.04 10.20 10.23 1sqxJ1 TRP 52 HE3 0.00 -0.02 -0.14 -0.04 7.59 7.39 1sqxJ1 TRP 52 HZ2 0.05 0.03 -0.00 -0.04 7.44 7.48 1sqxJ1 TRP 52 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 1sqxJ1 TRP 52 HH2 0.03 0.04 0.00 -0.04 7.19 7.22 1sqxJ1 LYS 53 H 0.09 0.07 -0.30 -0.55 8.42 7.72 1sqxJ1 LYS 53 HA -0.13 0.11 0.60 -0.75 4.32 4.15 1sqxJ1 LYS 53 HB2 -0.04 -0.06 0.07 -0.04 1.87 1.80 1sqxJ1 LYS 53 HB3 -0.40 0.11 -0.08 -0.04 1.79 1.38 1sqxJ1 LYS 53 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.46 1sqxJ1 LYS 53 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 1sqxJ1 LYS 53 HD2 -0.20 0.02 -0.00 -0.04 1.69 1.47 1sqxJ1 LYS 53 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.58 1sqxJ1 LYS 53 HE2 -0.24 0.03 -0.05 -0.04 2.99 2.69 1sqxJ1 LYS 53 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.81 1sqxJ1 HIS 54 H -0.06 0.48 -0.12 -0.55 8.41 8.17 1sqxJ1 HIS 54 HA -0.03 0.15 0.77 -0.75 4.63 4.76 1sqxJ1 HIS 54 HB2 -0.04 0.07 -0.08 -0.04 3.26 3.17 1sqxJ1 HIS 54 HB3 -0.01 -0.06 0.07 -0.04 3.20 3.16 1sqxJ1 HIS 54 HD2 0.01 -0.08 0.04 -0.04 6.97 6.90 1sqxJ1 HIS 54 HE1 0.01 -0.04 0.05 -0.04 7.75 7.73 1sqxJ1 ILE 55 H -0.14 0.30 -0.06 -0.55 8.25 7.80 1sqxJ1 ILE 55 HA -0.36 0.08 0.56 -0.75 4.18 3.71 1sqxJ1 ILE 55 HB -0.12 -0.01 -0.04 -0.04 1.89 1.67 1sqxJ1 ILE 55 HG12 -0.02 -0.00 -0.02 -0.04 1.49 1.41 1sqxJ1 ILE 55 HG13 -0.08 -0.02 -0.07 -0.04 1.21 1.01 1sqxJ1 ILE 55 HG23 -0.22 0.02 -0.13 -0.04 0.93 0.55 1sqxJ1 ILE 55 HD13 0.09 0.00 -0.17 -0.04 0.88 0.77 1sqxJ1 LYS 56 H -0.55 0.20 -0.42 -0.55 8.42 7.09 1sqxJ1 LYS 56 HA -0.95 0.01 0.18 -0.75 4.32 2.80 1sqxJ1 LYS 56 HB2 -0.64 0.13 0.18 -0.04 1.87 1.51 1sqxJ1 LYS 56 HB3 -0.32 0.03 0.04 -0.04 1.79 1.50 1sqxJ1 LYS 56 HG2 -0.40 0.04 -0.00 -0.04 1.46 1.06 1sqxJ1 LYS 56 HG3 -0.34 -0.05 0.02 -0.04 1.46 1.05 1sqxJ1 LYS 56 HD2 -0.11 0.00 -0.03 -0.04 1.69 1.50 1sqxJ1 LYS 56 HD3 -0.12 0.01 -0.25 -0.04 1.68 1.27 1sqxJ1 LYS 56 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1sqxJ1 LYS 56 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 1sqxJ1 HIS 57 H -0.61 0.14 -0.30 -0.55 8.41 7.10 1sqxJ1 HIS 57 HA -0.15 0.07 0.13 -0.75 4.63 3.93 1sqxJ1 HIS 57 HB2 -0.11 -0.03 0.02 -0.04 3.26 3.10 1sqxJ1 HIS 57 HB3 -0.12 -0.02 0.03 -0.04 3.20 3.05 1sqxJ1 HIS 57 HD2 -0.09 -0.02 -0.03 -0.04 6.97 6.78 1sqxJ1 HIS 57 HE1 -0.09 -0.07 -0.01 -0.04 7.75 7.53 1sqxJ1 LYS 58 H -0.65 0.53 -0.13 -0.55 8.42 7.61 1sqxJ1 LYS 58 HA -0.21 -0.00 0.45 -0.75 4.32 3.81 1sqxJ1 LYS 58 HB2 -0.88 0.25 0.12 -0.04 1.87 1.32 1sqxJ1 LYS 58 HB3 -1.07 -0.06 -0.05 -0.04 1.79 0.57 1sqxJ1 LYS 58 HG2 -0.25 -0.05 0.03 -0.04 1.46 1.14 1sqxJ1 LYS 58 HG3 -0.17 -0.02 0.05 -0.04 1.46 1.27 1sqxJ1 LYS 58 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.48 1sqxJ1 LYS 58 HD3 -0.48 0.19 0.11 -0.04 1.68 1.45 1sqxJ1 LYS 58 HE2 -0.15 -0.03 0.02 -0.04 2.99 2.79 1sqxJ1 LYS 58 HE3 -0.10 -0.03 0.01 -0.04 2.99 2.83 1sqxJ1 TYR 59 H -0.43 0.41 -0.15 -0.55 8.29 7.57 1sqxJ1 TYR 59 HA -0.01 0.08 0.89 -0.75 4.56 4.77 1sqxJ1 TYR 59 HB2 0.02 0.06 0.02 -0.04 3.06 3.12 1sqxJ1 TYR 59 HB3 0.03 -0.06 0.03 -0.04 2.98 2.94 1sqxJ1 TYR 59 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.05 1sqxJ1 TYR 59 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.72 1sqxJ1 GLU 60 H 0.11 -0.00 0.08 -0.55 8.60 8.25 1sqxJ1 GLU 60 HA 0.02 0.17 -0.34 -0.75 4.29 3.39 1sqxJ1 GLU 60 HB2 0.02 -0.17 0.13 -0.04 2.09 2.03 1sqxJ1 GLU 60 HB3 0.03 0.09 0.06 -0.04 1.99 2.13 1sqxJ1 GLU 60 HG2 0.06 0.01 -0.00 -0.04 2.34 2.36 1sqxJ1 GLU 60 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1sqxJ1 ASN 61 H 0.02 0.08 0.02 -0.55 8.53 8.11 1sqxJ1 ASN 61 HA 0.03 0.22 0.17 -0.75 4.76 4.42 1sqxJ1 ASN 61 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1sqxJ1 ASN 61 HB3 0.01 0.02 0.05 -0.04 2.79 2.84 1sqxJ1 ASN 61 HD21 -0.00 0.05 -0.02 -0.04 7.03 7.01 1sqxJ1 ASN 61 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71