============================================================================= 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 10 0.840 39.361 91.517 135.148 -99.200 -91.000 PHE 14 1.000 39.555 90.640 142.415 -99.200 -91.000 PHE 20 1.000 45.361 89.912 142.629 -99.200 -91.000 PHE 30 1.000 38.787 96.925 157.002 -99.200 -91.000 PHE 31 1.000 40.744 85.835 156.991 -99.200 -91.000 PHE 35 1.000 40.613 82.535 161.480 -99.200 -91.000 TYR 43 0.840 40.702 78.147 173.196 -99.200 -91.000 HIS 45 0.900 28.885 78.790 173.095 -99.200 -91.000 TRP 52 1.040 42.772 85.410 185.137 -99.200 -91.000 TRP6 52 1.020 42.618 84.776 187.423 -99.200 -91.000 HIS 54 0.900 34.751 82.580 179.979 -99.200 -91.000 HIS 57 0.900 32.554 87.229 187.569 -99.200 -91.000 TYR 59 0.840 39.847 84.322 192.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqbJ1 VAL 1 HA 0.01 -0.09 0.07 -0.75 4.13 3.37 1sqbJ1 VAL 1 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1sqbJ1 VAL 1 HG13 0.01 -0.02 0.03 -0.04 0.97 0.95 1sqbJ1 VAL 1 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 1sqbJ1 ALA 2 H 0.01 0.17 0.06 -0.55 8.40 8.09 1sqbJ1 ALA 2 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1sqbJ1 ALA 2 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 1sqbJ1 PRO 3 HA 0.02 0.11 0.51 -0.51 4.44 4.56 1sqbJ1 PRO 3 HB2 0.02 0.01 -0.09 -0.04 2.28 2.18 1sqbJ1 PRO 3 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1sqbJ1 PRO 3 HG2 0.01 0.03 0.01 -0.04 2.03 2.05 1sqbJ1 PRO 3 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 1sqbJ1 PRO 3 HD2 0.01 0.10 0.13 -0.04 3.68 3.88 1sqbJ1 PRO 3 HD3 0.01 0.08 0.01 -0.04 3.65 3.70 1sqbJ1 THR 4 H 0.02 0.08 0.02 -0.55 8.28 7.86 1sqbJ1 THR 4 HA 0.02 0.23 0.21 -0.75 4.39 4.09 1sqbJ1 THR 4 HB 0.03 -0.29 0.10 -0.04 4.32 4.12 1sqbJ1 THR 4 HG23 0.02 0.02 0.10 -0.04 1.22 1.32 1sqbJ1 LEU 5 H 0.02 0.22 0.17 -0.55 8.37 8.23 1sqbJ1 LEU 5 HA 0.02 0.16 0.53 -0.75 4.35 4.31 1sqbJ1 LEU 5 HB2 0.02 0.09 0.16 -0.04 1.64 1.86 1sqbJ1 LEU 5 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 1sqbJ1 LEU 5 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 1sqbJ1 LEU 5 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 1sqbJ1 LEU 5 HD23 0.04 0.00 -0.10 -0.04 0.89 0.80 1sqbJ1 THR 6 H 0.05 0.09 -0.13 -0.55 8.28 7.74 1sqbJ1 THR 6 HA 0.14 0.15 0.51 -0.75 4.39 4.44 1sqbJ1 THR 6 HB 0.10 0.06 -0.02 -0.04 4.32 4.42 1sqbJ1 THR 6 HG23 0.08 0.02 0.01 -0.04 1.22 1.28 1sqbJ1 ALA 7 H 0.06 0.03 -0.31 -0.55 8.40 7.63 1sqbJ1 ALA 7 HA 0.12 0.07 0.40 -0.75 4.34 4.18 1sqbJ1 ALA 7 HB3 0.05 0.05 0.04 -0.04 1.41 1.51 1sqbJ1 ARG 8 H 0.04 0.63 -0.16 -0.55 8.46 8.41 1sqbJ1 ARG 8 HA 0.01 0.05 0.54 -0.75 4.34 4.19 1sqbJ1 ARG 8 HB2 0.01 0.19 0.05 -0.04 1.90 2.10 1sqbJ1 ARG 8 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 1sqbJ1 ARG 8 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.63 1sqbJ1 ARG 8 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.62 1sqbJ1 ARG 8 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.15 1sqbJ1 ARG 8 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1sqbJ1 LEU 9 H 0.03 0.24 -0.46 -0.55 8.37 7.64 1sqbJ1 LEU 9 HA -0.21 0.08 0.60 -0.75 4.35 4.06 1sqbJ1 LEU 9 HB2 0.05 0.11 0.23 -0.04 1.64 1.99 1sqbJ1 LEU 9 HB3 -0.21 -0.03 -0.08 -0.04 1.64 1.28 1sqbJ1 LEU 9 HG -0.09 0.01 0.02 -0.04 1.64 1.54 1sqbJ1 LEU 9 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 1sqbJ1 LEU 9 HD23 -0.32 -0.01 0.01 -0.04 0.89 0.52 1sqbJ1 TYR 10 H 0.20 0.46 -0.16 -0.55 8.29 8.25 1sqbJ1 TYR 10 HA 0.27 0.01 0.67 -0.75 4.56 4.75 1sqbJ1 TYR 10 HB2 0.23 0.03 0.07 -0.04 3.06 3.35 1sqbJ1 TYR 10 HB3 0.09 0.08 0.13 -0.04 2.98 3.24 1sqbJ1 TYR 10 HD2 0.11 0.02 -0.11 -0.04 7.15 7.13 1sqbJ1 TYR 10 HE2 0.01 0.06 -0.10 -0.04 6.85 6.78 1sqbJ1 SER 11 H 0.06 0.47 -0.08 -0.55 8.46 8.37 1sqbJ1 SER 11 HA -0.19 0.03 0.37 -0.75 4.49 3.95 1sqbJ1 SER 11 HB2 0.01 0.09 0.22 -0.04 3.95 4.22 1sqbJ1 SER 11 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.86 1sqbJ1 LEU 12 H -0.12 0.27 -0.34 -0.55 8.37 7.63 1sqbJ1 LEU 12 HA -0.09 0.12 0.55 -0.75 4.35 4.18 1sqbJ1 LEU 12 HB2 -0.12 0.17 0.16 -0.04 1.64 1.81 1sqbJ1 LEU 12 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.46 1sqbJ1 LEU 12 HG -0.06 -0.06 -0.05 -0.04 1.64 1.43 1sqbJ1 LEU 12 HD13 -0.05 0.03 0.02 -0.04 0.93 0.88 1sqbJ1 LEU 12 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1sqbJ1 LEU 13 H -0.25 0.21 -0.16 -0.55 8.37 7.63 1sqbJ1 LEU 13 HA -0.09 0.15 0.94 -0.75 4.35 4.59 1sqbJ1 LEU 13 HB2 -0.54 0.12 0.05 -0.04 1.64 1.24 1sqbJ1 LEU 13 HB3 -0.19 0.01 0.03 -0.04 1.64 1.45 1sqbJ1 LEU 13 HG -0.17 -0.10 -0.30 -0.04 1.64 1.03 1sqbJ1 LEU 13 HD13 -0.19 -0.00 -0.01 -0.04 0.93 0.68 1sqbJ1 LEU 13 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.73 1sqbJ1 PHE 14 H -0.14 0.21 0.19 -0.55 8.34 8.05 1sqbJ1 PHE 14 HA 0.21 0.18 0.86 -0.75 4.62 5.11 1sqbJ1 PHE 14 HB2 0.24 -0.06 0.12 -0.04 3.15 3.41 1sqbJ1 PHE 14 HB3 0.19 -0.01 0.09 -0.04 3.06 3.28 1sqbJ1 PHE 14 HD2 0.38 0.01 -0.15 -0.04 7.28 7.48 1sqbJ1 PHE 14 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.32 1sqbJ1 PHE 14 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.27 1sqbJ1 ARG 15 H -0.24 0.21 -0.11 -0.55 8.46 7.77 1sqbJ1 ARG 15 HA -0.33 0.04 0.42 -0.75 4.34 3.72 1sqbJ1 ARG 15 HB2 -0.30 0.14 0.08 -0.04 1.90 1.78 1sqbJ1 ARG 15 HB3 -0.16 -0.07 0.02 -0.04 1.80 1.56 1sqbJ1 ARG 15 HG2 -0.39 -0.03 0.01 -0.04 1.67 1.22 1sqbJ1 ARG 15 HG3 -0.67 0.04 -0.04 -0.04 1.67 0.96 1sqbJ1 ARG 15 HD2 -0.12 0.02 0.02 -0.04 3.22 3.10 1sqbJ1 ARG 15 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.04 1sqbJ1 ARG 16 H -0.05 0.11 -0.09 -0.55 8.46 7.88 1sqbJ1 ARG 16 HA -0.00 0.09 0.46 -0.75 4.34 4.13 1sqbJ1 ARG 16 HB2 -0.01 0.13 0.11 -0.04 1.90 2.09 1sqbJ1 ARG 16 HB3 0.02 -0.36 0.03 -0.04 1.80 1.45 1sqbJ1 ARG 16 HG2 0.01 -0.03 0.11 -0.04 1.67 1.72 1sqbJ1 ARG 16 HG3 -0.01 0.09 0.04 -0.04 1.67 1.75 1sqbJ1 ARG 16 HD2 -0.00 0.04 0.05 -0.04 3.22 3.27 1sqbJ1 ARG 16 HD3 0.01 -0.08 0.06 -0.04 3.22 3.17 1sqbJ1 THR 17 H 0.02 0.19 0.20 -0.55 8.28 8.14 1sqbJ1 THR 17 HA 0.12 0.19 0.55 -0.75 4.39 4.49 1sqbJ1 THR 17 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 1sqbJ1 THR 17 HG23 0.07 0.02 0.06 -0.04 1.22 1.33 1sqbJ1 SER 18 H 0.05 0.06 -0.11 -0.55 8.46 7.92 1sqbJ1 SER 18 HA 0.06 0.12 0.49 -0.75 4.49 4.41 1sqbJ1 SER 18 HB2 0.03 -0.03 0.14 -0.04 3.95 4.05 1sqbJ1 SER 18 HB3 0.03 0.06 0.05 -0.04 3.93 4.02 1sqbJ1 THR 19 H 0.06 0.08 -0.13 -0.55 8.28 7.74 1sqbJ1 THR 19 HA 0.03 0.01 0.44 -0.75 4.39 4.12 1sqbJ1 THR 19 HB -0.00 0.04 0.15 -0.04 4.32 4.47 1sqbJ1 THR 19 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.23 1sqbJ1 PHE 20 H 0.25 0.24 -0.41 -0.55 8.34 7.86 1sqbJ1 PHE 20 HA 0.19 0.13 0.65 -0.75 4.62 4.84 1sqbJ1 PHE 20 HB2 0.14 0.18 0.13 -0.04 3.15 3.56 1sqbJ1 PHE 20 HB3 0.07 -0.01 0.18 -0.04 3.06 3.25 1sqbJ1 PHE 20 HD2 0.22 0.01 0.00 -0.04 7.28 7.48 1sqbJ1 PHE 20 HE2 -0.22 -0.02 -0.02 -0.04 7.38 7.08 1sqbJ1 PHE 20 HZ -0.10 -0.02 -0.01 -0.04 7.32 7.15 1sqbJ1 ALA 21 H 0.18 0.54 -0.11 -0.55 8.40 8.46 1sqbJ1 ALA 21 HA -0.09 0.03 0.49 -0.75 4.34 4.01 1sqbJ1 ALA 21 HB3 0.06 0.03 0.18 -0.04 1.41 1.63 1sqbJ1 LEU 22 H 0.03 0.52 -0.04 -0.55 8.37 8.33 1sqbJ1 LEU 22 HA 0.00 -0.01 0.35 -0.75 4.35 3.94 1sqbJ1 LEU 22 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 1sqbJ1 LEU 22 HB3 0.01 0.07 0.16 -0.04 1.64 1.84 1sqbJ1 LEU 22 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1sqbJ1 LEU 22 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1sqbJ1 LEU 22 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1sqbJ1 THR 23 H -0.00 0.60 -0.23 -0.55 8.28 8.10 1sqbJ1 THR 23 HA -0.03 -0.03 0.45 -0.75 4.39 4.02 1sqbJ1 THR 23 HB 0.03 0.13 0.16 -0.04 4.32 4.60 1sqbJ1 THR 23 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.11 1sqbJ1 ILE 24 H -0.14 0.50 -0.21 -0.55 8.25 7.85 1sqbJ1 ILE 24 HA -0.11 0.01 0.45 -0.75 4.18 3.78 1sqbJ1 ILE 24 HB -0.22 0.14 0.23 -0.04 1.89 1.99 1sqbJ1 ILE 24 HG12 -0.26 -0.05 0.03 -0.04 1.49 1.17 1sqbJ1 ILE 24 HG13 -0.36 -0.03 0.02 -0.04 1.21 0.80 1sqbJ1 ILE 24 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1sqbJ1 ILE 24 HD13 -0.85 0.03 -0.04 -0.04 0.88 -0.03 1sqbJ1 VAL 25 H -0.04 0.63 -0.04 -0.55 8.24 8.25 1sqbJ1 VAL 25 HA 0.00 0.01 0.38 -0.75 4.13 3.77 1sqbJ1 VAL 25 HB 0.01 0.06 0.16 -0.04 2.12 2.30 1sqbJ1 VAL 25 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 1sqbJ1 VAL 25 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 1sqbJ1 VAL 26 H 0.02 0.75 0.06 -0.55 8.24 8.52 1sqbJ1 VAL 26 HA 0.15 -0.00 0.51 -0.75 4.13 4.03 1sqbJ1 VAL 26 HB 0.01 0.13 0.17 -0.04 2.12 2.38 1sqbJ1 VAL 26 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 1sqbJ1 VAL 26 HG23 0.05 -0.00 0.06 -0.04 0.95 1.02 1sqbJ1 GLY 27 H 0.02 0.63 -0.16 -0.55 8.43 8.38 1sqbJ1 GLY 27 HA2 0.10 -0.05 0.47 -0.51 4.01 4.02 1sqbJ1 GLY 27 HA3 0.03 0.14 0.33 -0.51 4.01 4.01 1sqbJ1 ALA 28 H 0.05 0.44 -0.29 -0.55 8.40 8.06 1sqbJ1 ALA 28 HA 0.09 0.02 0.64 -0.75 4.34 4.33 1sqbJ1 ALA 28 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1sqbJ1 LEU 29 H 0.13 0.43 -0.09 -0.55 8.37 8.30 1sqbJ1 LEU 29 HA 0.04 0.04 0.52 -0.75 4.35 4.20 1sqbJ1 LEU 29 HB2 0.12 0.15 0.26 -0.04 1.64 2.13 1sqbJ1 LEU 29 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 1sqbJ1 LEU 29 HG 0.01 0.00 0.06 -0.04 1.64 1.68 1sqbJ1 LEU 29 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1sqbJ1 LEU 29 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.78 1sqbJ1 PHE 30 H 0.41 0.48 0.01 -0.55 8.34 8.69 1sqbJ1 PHE 30 HA 0.04 0.03 0.42 -0.75 4.62 4.36 1sqbJ1 PHE 30 HB2 0.06 0.11 0.15 -0.04 3.15 3.43 1sqbJ1 PHE 30 HB3 0.06 -0.02 0.03 -0.04 3.06 3.09 1sqbJ1 PHE 30 HD2 0.03 0.16 0.10 -0.04 7.28 7.52 1sqbJ1 PHE 30 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 1sqbJ1 PHE 30 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1sqbJ1 PHE 31 H 0.33 0.38 -0.33 -0.55 8.34 8.17 1sqbJ1 PHE 31 HA 0.12 0.02 0.53 -0.75 4.62 4.54 1sqbJ1 PHE 31 HB2 0.06 0.11 0.17 -0.04 3.15 3.45 1sqbJ1 PHE 31 HB3 0.04 0.09 0.17 -0.04 3.06 3.32 1sqbJ1 PHE 31 HD2 0.02 0.03 -0.06 -0.04 7.28 7.22 1sqbJ1 PHE 31 HE2 -0.16 -0.00 -0.03 -0.04 7.38 7.15 1sqbJ1 PHE 31 HZ -0.31 0.00 -0.02 -0.04 7.32 6.94 1sqbJ1 GLU 32 H 0.18 0.48 -0.22 -0.55 8.60 8.50 1sqbJ1 GLU 32 HA 0.06 -0.02 0.46 -0.75 4.29 4.04 1sqbJ1 GLU 32 HB2 0.11 0.21 0.22 -0.04 2.09 2.58 1sqbJ1 GLU 32 HB3 0.04 0.10 0.15 -0.04 1.99 2.23 1sqbJ1 GLU 32 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 1sqbJ1 GLU 32 HG3 0.08 -0.02 0.09 -0.04 2.34 2.44 1sqbJ1 ARG 33 H -0.01 0.36 -0.21 -0.55 8.46 8.06 1sqbJ1 ARG 33 HA -0.03 0.03 0.51 -0.75 4.34 4.09 1sqbJ1 ARG 33 HB2 -0.09 0.02 0.10 -0.04 1.90 1.89 1sqbJ1 ARG 33 HB3 -0.07 0.09 0.15 -0.04 1.80 1.92 1sqbJ1 ARG 33 HG2 -0.08 0.01 -0.01 -0.04 1.67 1.55 1sqbJ1 ARG 33 HG3 -0.04 0.01 -0.20 -0.04 1.67 1.39 1sqbJ1 ARG 33 HD2 -0.05 -0.02 0.07 -0.04 3.22 3.18 1sqbJ1 ARG 33 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1sqbJ1 ALA 34 H -0.02 0.43 -0.06 -0.55 8.40 8.21 1sqbJ1 ALA 34 HA -0.04 0.02 0.44 -0.75 4.34 4.01 1sqbJ1 ALA 34 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 1sqbJ1 PHE 35 H -0.17 0.58 -0.19 -0.55 8.34 8.01 1sqbJ1 PHE 35 HA -0.25 0.07 0.59 -0.75 4.62 4.27 1sqbJ1 PHE 35 HB2 -1.16 0.05 0.07 -0.04 3.15 2.07 1sqbJ1 PHE 35 HB3 -0.44 0.01 0.09 -0.04 3.06 2.69 1sqbJ1 PHE 35 HD2 -0.15 0.01 -0.12 -0.04 7.28 6.98 1sqbJ1 PHE 35 HE2 0.02 0.00 -0.04 -0.04 7.38 7.33 1sqbJ1 PHE 35 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1sqbJ1 ASP 36 H 0.04 0.57 0.08 -0.55 8.40 8.54 1sqbJ1 ASP 36 HA 0.01 0.01 0.43 -0.75 4.63 4.33 1sqbJ1 ASP 36 HB2 0.01 0.33 0.29 -0.04 2.71 3.29 1sqbJ1 ASP 36 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 1sqbJ1 GLN 37 H -0.06 0.40 -0.12 -0.55 8.47 8.13 1sqbJ1 GLN 37 HA -0.05 0.00 0.28 -0.75 4.36 3.84 1sqbJ1 GLN 37 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 1sqbJ1 GLN 37 HB3 -0.05 0.35 0.17 -0.04 2.02 2.45 1sqbJ1 GLN 37 HG2 -0.04 -0.07 -0.17 -0.04 2.40 2.08 1sqbJ1 GLN 37 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.28 1sqbJ1 GLN 37 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 1sqbJ1 GLN 37 HE22 -0.04 -0.07 -0.27 -0.04 7.69 7.27 1sqbJ1 GLY 38 H -0.15 0.32 -0.28 -0.55 8.43 7.78 1sqbJ1 GLY 38 HA2 -0.09 -0.02 0.49 -0.51 4.01 3.88 1sqbJ1 GLY 38 HA3 -0.18 0.21 0.41 -0.51 4.01 3.94 1sqbJ1 ALA 39 H -0.44 0.87 0.01 -0.55 8.40 8.29 1sqbJ1 ALA 39 HA -0.24 0.01 0.64 -0.75 4.34 4.00 1sqbJ1 ALA 39 HB3 -0.56 0.02 0.09 -0.04 1.41 0.91 1sqbJ1 ASP 40 H -0.12 0.54 -0.06 -0.55 8.40 8.21 1sqbJ1 ASP 40 HA 0.03 0.02 0.58 -0.75 4.63 4.50 1sqbJ1 ASP 40 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 1sqbJ1 ASP 40 HB3 0.02 -0.06 0.00 -0.04 2.70 2.62 1sqbJ1 ALA 41 H -0.03 0.62 -0.10 -0.55 8.40 8.35 1sqbJ1 ALA 41 HA 0.04 0.00 0.47 -0.75 4.34 4.10 1sqbJ1 ALA 41 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 1sqbJ1 ILE 42 H -0.01 0.37 -0.22 -0.55 8.25 7.84 1sqbJ1 ILE 42 HA 0.05 0.03 0.60 -0.75 4.18 4.11 1sqbJ1 ILE 42 HB -0.04 0.11 0.25 -0.04 1.89 2.17 1sqbJ1 ILE 42 HG12 -0.02 -0.03 0.05 -0.04 1.49 1.46 1sqbJ1 ILE 42 HG13 -0.02 -0.04 0.08 -0.04 1.21 1.19 1sqbJ1 ILE 42 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.88 1sqbJ1 ILE 42 HD13 -0.05 0.02 0.03 -0.04 0.88 0.84 1sqbJ1 TYR 43 H 0.16 0.42 -0.26 -0.55 8.29 8.06 1sqbJ1 TYR 43 HA 0.02 -0.00 0.31 -0.75 4.56 4.13 1sqbJ1 TYR 43 HB2 -0.01 0.12 0.17 -0.04 3.06 3.30 1sqbJ1 TYR 43 HB3 0.01 0.15 0.12 -0.04 2.98 3.21 1sqbJ1 TYR 43 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1sqbJ1 TYR 43 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.80 1sqbJ1 GLU 44 H 0.12 0.32 -0.42 -0.55 8.60 8.07 1sqbJ1 GLU 44 HA 0.07 0.02 0.45 -0.75 4.29 4.08 1sqbJ1 GLU 44 HB2 0.09 0.14 0.18 -0.04 2.09 2.46 1sqbJ1 GLU 44 HB3 0.10 -0.01 -0.05 -0.04 1.99 1.98 1sqbJ1 GLU 44 HG2 0.06 -0.03 -0.01 -0.04 2.34 2.32 1sqbJ1 GLU 44 HG3 0.22 -0.07 0.02 -0.04 2.34 2.47 1sqbJ1 HIS 45 H 0.13 0.37 -0.19 -0.55 8.41 8.18 1sqbJ1 HIS 45 HA -0.02 0.02 0.34 -0.75 4.63 4.21 1sqbJ1 HIS 45 HB2 -0.00 0.11 0.18 -0.04 3.26 3.51 1sqbJ1 HIS 45 HB3 -0.01 0.02 0.02 -0.04 3.20 3.19 1sqbJ1 HIS 45 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 1sqbJ1 HIS 45 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1sqbJ1 ILE 46 H 0.02 0.33 -0.16 -0.55 8.25 7.89 1sqbJ1 ILE 46 HA 0.00 0.10 0.64 -0.75 4.18 4.17 1sqbJ1 ILE 46 HB -0.07 0.03 -0.02 -0.04 1.89 1.79 1sqbJ1 ILE 46 HG12 0.03 -0.04 0.01 -0.04 1.49 1.44 1sqbJ1 ILE 46 HG13 0.04 0.12 0.10 -0.04 1.21 1.42 1sqbJ1 ILE 46 HG23 -0.00 -0.01 0.08 -0.04 0.93 0.95 1sqbJ1 ILE 46 HD13 0.07 -0.03 -0.07 -0.04 0.88 0.81 1sqbJ1 ASN 47 H -0.16 0.26 -0.55 -0.55 8.53 7.54 1sqbJ1 ASN 47 HA -0.15 0.16 0.71 -0.75 4.76 4.73 1sqbJ1 ASN 47 HB2 -0.32 0.07 0.16 -0.04 2.88 2.75 1sqbJ1 ASN 47 HB3 -0.19 -0.11 0.12 -0.04 2.79 2.56 1sqbJ1 ASN 47 HD21 -0.79 -0.08 -0.06 -0.04 7.03 6.06 1sqbJ1 ASN 47 HD22 -1.09 0.44 0.07 -0.04 7.74 7.12 1sqbJ1 GLU 48 H -0.16 0.22 -0.24 -0.55 8.60 7.87 1sqbJ1 GLU 48 HA -0.44 0.05 0.49 -0.75 4.29 3.64 1sqbJ1 GLU 48 HB2 -0.16 0.04 0.16 -0.04 2.09 2.08 1sqbJ1 GLU 48 HB3 -0.19 -0.03 0.03 -0.04 1.99 1.76 1sqbJ1 GLU 48 HG2 -0.27 0.09 0.06 -0.04 2.34 2.17 1sqbJ1 GLU 48 HG3 -0.32 0.12 0.13 -0.04 2.34 2.23 1sqbJ1 GLY 49 H -1.15 0.14 0.21 -0.55 8.43 7.08 1sqbJ1 GLY 49 HA2 -0.24 -0.00 0.35 -0.51 4.01 3.62 1sqbJ1 GLY 49 HA3 -0.18 0.13 0.33 -0.51 4.01 3.78 1sqbJ1 LYS 50 H -0.21 0.30 -0.85 -0.55 8.42 7.11 1sqbJ1 LYS 50 HA -0.04 0.04 0.29 -0.75 4.32 3.87 1sqbJ1 LYS 50 HB2 -0.11 0.06 -0.03 -0.04 1.87 1.75 1sqbJ1 LYS 50 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.65 1sqbJ1 LYS 50 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.35 1sqbJ1 LYS 50 HG3 -0.09 0.12 -0.06 -0.04 1.46 1.38 1sqbJ1 LYS 50 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.57 1sqbJ1 LYS 50 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 1sqbJ1 LYS 50 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.91 1sqbJ1 LYS 50 HE3 -0.09 0.00 0.06 -0.04 2.99 2.92 1sqbJ1 LEU 51 H -0.06 0.13 -0.24 -0.55 8.37 7.66 1sqbJ1 LEU 51 HA 0.13 0.14 0.58 -0.75 4.35 4.45 1sqbJ1 LEU 51 HB2 0.32 0.04 0.08 -0.04 1.64 2.04 1sqbJ1 LEU 51 HB3 0.21 -0.18 0.04 -0.04 1.64 1.67 1sqbJ1 LEU 51 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 1sqbJ1 LEU 51 HD13 0.01 0.07 0.01 -0.04 0.93 0.99 1sqbJ1 LEU 51 HD23 0.18 -0.01 0.03 -0.04 0.89 1.05 1sqbJ1 TRP 52 H 0.33 0.19 0.19 -0.55 7.97 8.13 1sqbJ1 TRP 52 HA 0.03 0.11 0.44 -0.75 4.62 4.45 1sqbJ1 TRP 52 HB2 0.04 0.06 0.16 -0.04 3.23 3.45 1sqbJ1 TRP 52 HB3 0.03 -0.01 0.13 -0.04 3.23 3.34 1sqbJ1 TRP 52 HD1 0.02 -0.00 -0.09 -0.04 7.22 7.10 1sqbJ1 TRP 52 HE1 0.03 0.05 -0.00 -0.04 10.20 10.23 1sqbJ1 TRP 52 HE3 0.07 0.01 0.04 -0.04 7.59 7.67 1sqbJ1 TRP 52 HZ2 0.09 0.07 0.02 -0.04 7.44 7.58 1sqbJ1 TRP 52 HZ3 0.23 0.01 -0.01 -0.04 7.13 7.32 1sqbJ1 TRP 52 HH2 0.20 0.02 -0.01 -0.04 7.19 7.36 1sqbJ1 LYS 53 H 0.15 0.08 -0.17 -0.55 8.42 7.92 1sqbJ1 LYS 53 HA -0.14 0.11 0.44 -0.75 4.32 3.98 1sqbJ1 LYS 53 HB2 -0.04 -0.02 0.01 -0.04 1.87 1.78 1sqbJ1 LYS 53 HB3 -0.15 0.06 -0.00 -0.04 1.79 1.66 1sqbJ1 LYS 53 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 1sqbJ1 LYS 53 HG3 0.11 -0.06 0.03 -0.04 1.46 1.50 1sqbJ1 LYS 53 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1sqbJ1 LYS 53 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1sqbJ1 LYS 53 HE2 0.09 -0.03 0.00 -0.04 2.99 3.01 1sqbJ1 LYS 53 HE3 0.07 0.02 -0.01 -0.04 2.99 3.02 1sqbJ1 HIS 54 H 0.07 0.25 -0.38 -0.55 8.41 7.81 1sqbJ1 HIS 54 HA -0.12 0.12 0.70 -0.75 4.63 4.58 1sqbJ1 HIS 54 HB2 -0.09 0.28 0.07 -0.04 3.26 3.48 1sqbJ1 HIS 54 HB3 -0.10 0.00 0.06 -0.04 3.20 3.12 1sqbJ1 HIS 54 HD2 -0.06 0.05 0.05 -0.04 6.97 6.97 1sqbJ1 HIS 54 HE1 -0.04 0.05 0.01 -0.04 7.75 7.74 1sqbJ1 ILE 55 H -0.16 0.26 -0.00 -0.55 8.25 7.79 1sqbJ1 ILE 55 HA -0.40 0.07 0.51 -0.75 4.18 3.61 1sqbJ1 ILE 55 HB -0.22 -0.02 0.15 -0.04 1.89 1.76 1sqbJ1 ILE 55 HG12 -0.08 -0.06 0.02 -0.04 1.49 1.34 1sqbJ1 ILE 55 HG13 -0.08 0.11 -0.00 -0.04 1.21 1.20 1sqbJ1 ILE 55 HG23 -0.39 -0.01 -0.11 -0.04 0.93 0.38 1sqbJ1 ILE 55 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.86 1sqbJ1 LYS 56 H -0.71 0.53 -0.08 -0.55 8.42 7.60 1sqbJ1 LYS 56 HA -0.96 -0.00 0.28 -0.75 4.32 2.87 1sqbJ1 LYS 56 HB2 -0.40 0.07 0.02 -0.04 1.87 1.52 1sqbJ1 LYS 56 HB3 -0.26 0.01 -0.06 -0.04 1.79 1.44 1sqbJ1 LYS 56 HG2 -0.31 0.02 0.05 -0.04 1.46 1.18 1sqbJ1 LYS 56 HG3 -0.86 0.04 0.03 -0.04 1.46 0.62 1sqbJ1 LYS 56 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.50 1sqbJ1 LYS 56 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.55 1sqbJ1 LYS 56 HE2 0.06 0.02 -0.00 -0.04 2.99 3.02 1sqbJ1 LYS 56 HE3 0.21 -0.00 -0.01 -0.04 2.99 3.15 1sqbJ1 HIS 57 H -0.48 0.18 -0.22 -0.55 8.41 7.34 1sqbJ1 HIS 57 HA -0.16 0.05 0.29 -0.75 4.63 4.06 1sqbJ1 HIS 57 HB2 -0.11 -0.04 0.09 -0.04 3.26 3.16 1sqbJ1 HIS 57 HB3 -0.13 -0.03 0.06 -0.04 3.20 3.05 1sqbJ1 HIS 57 HD2 -0.15 -0.02 -0.28 -0.04 6.97 6.47 1sqbJ1 HIS 57 HE1 -0.08 -0.03 0.04 -0.04 7.75 7.63 1sqbJ1 LYS 58 H -0.57 0.66 -0.21 -0.55 8.42 7.74 1sqbJ1 LYS 58 HA -0.22 0.03 0.52 -0.75 4.32 3.89 1sqbJ1 LYS 58 HB2 -0.85 0.17 0.09 -0.04 1.87 1.23 1sqbJ1 LYS 58 HB3 -1.40 -0.06 -0.07 -0.04 1.79 0.23 1sqbJ1 LYS 58 HG2 -0.29 -0.05 0.02 -0.04 1.46 1.10 1sqbJ1 LYS 58 HG3 -0.20 -0.02 0.05 -0.04 1.46 1.25 1sqbJ1 LYS 58 HD2 -0.49 0.25 0.13 -0.04 1.69 1.53 1sqbJ1 LYS 58 HD3 -0.25 -0.05 0.04 -0.04 1.68 1.38 1sqbJ1 LYS 58 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 1sqbJ1 LYS 58 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1sqbJ1 TYR 59 H -0.49 0.30 -0.16 -0.55 8.29 7.39 1sqbJ1 TYR 59 HA 0.01 0.05 0.82 -0.75 4.56 4.69 1sqbJ1 TYR 59 HB2 0.11 0.04 0.10 -0.04 3.06 3.27 1sqbJ1 TYR 59 HB3 0.08 -0.03 0.01 -0.04 2.98 2.99 1sqbJ1 TYR 59 HD2 0.07 0.04 -0.09 -0.04 7.15 7.13 1sqbJ1 TYR 59 HE2 0.13 -0.00 -0.06 -0.04 6.85 6.87 1sqbJ1 GLU 60 H 0.07 0.06 0.02 -0.55 8.60 8.20 1sqbJ1 GLU 60 HA 0.02 0.21 0.38 -0.75 4.29 4.15 1sqbJ1 GLU 60 HB2 0.01 0.12 -0.02 -0.04 2.09 2.16 1sqbJ1 GLU 60 HB3 0.02 -0.13 0.11 -0.04 1.99 1.95 1sqbJ1 GLU 60 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 1sqbJ1 GLU 60 HG3 -0.00 0.05 -0.03 -0.04 2.34 2.31 1sqbJ1 ASN 61 H 0.05 0.03 0.03 -0.55 8.53 8.09 1sqbJ1 ASN 61 HA 0.04 0.19 0.29 -0.75 4.76 4.52 1sqbJ1 ASN 61 HB2 0.04 0.00 0.08 -0.04 2.88 2.96 1sqbJ1 ASN 61 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 1sqbJ1 ASN 61 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1sqbJ1 ASN 61 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75