============================================================================= 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 38.952 91.139 134.296 -99.200 -91.000 PHE 14 1.000 39.485 90.566 141.456 -99.200 -91.000 PHE 20 1.000 45.256 89.769 141.546 -99.200 -91.000 PHE 30 1.000 38.188 96.423 155.877 -99.200 -91.000 PHE 31 1.000 40.171 85.624 155.761 -99.200 -91.000 PHE 35 1.000 40.639 82.284 160.233 -99.200 -91.000 TYR 43 0.840 40.681 77.691 171.909 -99.200 -91.000 HIS 45 0.900 29.022 78.700 171.961 -99.200 -91.000 TRP 52 1.040 43.031 84.724 183.948 -99.200 -91.000 TRP6 52 1.020 42.565 84.831 186.270 -99.200 -91.000 HIS 54 0.900 35.607 81.328 179.091 -99.200 -91.000 HIS 57 0.900 32.616 85.413 186.730 -99.200 -91.000 TYR 59 0.840 39.753 83.273 191.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqvJ1 VAL 1 HA 0.01 0.01 0.13 -0.75 4.13 3.52 1sqvJ1 VAL 1 HB 0.01 -0.00 -0.05 -0.04 2.12 2.03 1sqvJ1 VAL 1 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 1sqvJ1 VAL 1 HG23 0.01 0.00 0.04 -0.04 0.95 0.95 1sqvJ1 ALA 2 H 0.01 0.13 0.09 -0.55 8.40 8.08 1sqvJ1 ALA 2 HA 0.01 0.20 0.93 -0.75 4.34 4.72 1sqvJ1 ALA 2 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1sqvJ1 PRO 3 HA -0.00 0.22 0.76 -0.51 4.44 4.90 1sqvJ1 PRO 3 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1sqvJ1 PRO 3 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1sqvJ1 PRO 3 HG2 0.00 0.07 0.07 -0.04 2.03 2.12 1sqvJ1 PRO 3 HG3 0.00 0.08 -0.02 -0.04 2.03 2.04 1sqvJ1 PRO 3 HD2 0.00 0.15 0.20 -0.04 3.68 4.00 1sqvJ1 PRO 3 HD3 0.00 0.06 0.11 -0.04 3.65 3.78 1sqvJ1 THR 4 H 0.01 0.30 0.01 -0.55 8.28 8.04 1sqvJ1 THR 4 HA 0.01 0.05 0.42 -0.75 4.39 4.11 1sqvJ1 THR 4 HB 0.01 0.01 0.06 -0.04 4.32 4.35 1sqvJ1 THR 4 HG23 0.01 0.03 0.09 -0.04 1.22 1.31 1sqvJ1 LEU 5 H 0.01 0.36 -0.26 -0.55 8.37 7.94 1sqvJ1 LEU 5 HA 0.03 0.16 0.75 -0.75 4.35 4.54 1sqvJ1 LEU 5 HB2 0.02 0.19 -0.26 -0.04 1.64 1.55 1sqvJ1 LEU 5 HB3 0.02 0.01 -0.14 -0.04 1.64 1.49 1sqvJ1 LEU 5 HG 0.04 -0.12 -0.01 -0.04 1.64 1.51 1sqvJ1 LEU 5 HD13 0.02 0.06 0.01 -0.04 0.93 0.98 1sqvJ1 LEU 5 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 1sqvJ1 THR 6 H 0.01 0.24 0.09 -0.55 8.28 8.07 1sqvJ1 THR 6 HA 0.01 0.12 0.64 -0.75 4.39 4.41 1sqvJ1 THR 6 HB -0.05 0.03 -0.03 -0.04 4.32 4.23 1sqvJ1 THR 6 HG23 -0.03 0.03 0.06 -0.04 1.22 1.23 1sqvJ1 ALA 7 H 0.02 0.12 -0.18 -0.55 8.40 7.81 1sqvJ1 ALA 7 HA 0.10 0.09 0.46 -0.75 4.34 4.23 1sqvJ1 ALA 7 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 1sqvJ1 ARG 8 H 0.06 0.16 -0.32 -0.55 8.46 7.81 1sqvJ1 ARG 8 HA 0.06 0.01 0.18 -0.75 4.34 3.84 1sqvJ1 ARG 8 HB2 0.04 0.14 0.29 -0.04 1.90 2.33 1sqvJ1 ARG 8 HB3 0.05 0.06 0.07 -0.04 1.80 1.94 1sqvJ1 ARG 8 HG2 0.04 -0.05 0.07 -0.04 1.67 1.68 1sqvJ1 ARG 8 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1sqvJ1 ARG 8 HD2 0.03 0.01 -0.00 -0.04 3.22 3.22 1sqvJ1 ARG 8 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1sqvJ1 LEU 9 H 0.11 0.66 -0.19 -0.55 8.37 8.40 1sqvJ1 LEU 9 HA 0.19 0.01 0.39 -0.75 4.35 4.18 1sqvJ1 LEU 9 HB2 0.13 0.14 0.24 -0.04 1.64 2.11 1sqvJ1 LEU 9 HB3 0.28 0.02 0.05 -0.04 1.64 1.94 1sqvJ1 LEU 9 HG 0.45 -0.03 0.03 -0.04 1.64 2.04 1sqvJ1 LEU 9 HD13 0.11 0.00 -0.01 -0.04 0.93 0.99 1sqvJ1 LEU 9 HD23 0.12 -0.01 0.00 -0.04 0.89 0.96 1sqvJ1 TYR 10 H 0.25 0.45 -0.34 -0.55 8.29 8.10 1sqvJ1 TYR 10 HA 0.38 -0.06 0.09 -0.75 4.56 4.22 1sqvJ1 TYR 10 HB2 -0.04 0.04 0.07 -0.04 3.06 3.08 1sqvJ1 TYR 10 HB3 0.03 0.10 0.19 -0.04 2.98 3.26 1sqvJ1 TYR 10 HD2 0.04 0.01 -0.09 -0.04 7.15 7.06 1sqvJ1 TYR 10 HE2 0.02 0.04 -0.10 -0.04 6.85 6.77 1sqvJ1 SER 11 H 0.11 0.55 0.02 -0.55 8.46 8.60 1sqvJ1 SER 11 HA -0.16 -0.00 0.48 -0.75 4.49 4.05 1sqvJ1 SER 11 HB2 0.04 0.12 0.11 -0.04 3.95 4.18 1sqvJ1 SER 11 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 1sqvJ1 LEU 12 H 0.03 0.45 -0.20 -0.55 8.37 8.10 1sqvJ1 LEU 12 HA -0.02 0.04 0.10 -0.75 4.35 3.72 1sqvJ1 LEU 12 HB2 0.03 0.26 0.14 -0.04 1.64 2.03 1sqvJ1 LEU 12 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.56 1sqvJ1 LEU 12 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 1sqvJ1 LEU 12 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1sqvJ1 LEU 12 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1sqvJ1 LEU 13 H 0.00 0.11 -0.11 -0.55 8.37 7.83 1sqvJ1 LEU 13 HA -0.11 0.13 0.86 -0.75 4.35 4.47 1sqvJ1 LEU 13 HB2 -0.07 0.21 0.08 -0.04 1.64 1.81 1sqvJ1 LEU 13 HB3 -0.55 -0.02 -0.05 -0.04 1.64 0.97 1sqvJ1 LEU 13 HG -0.15 0.00 0.01 -0.04 1.64 1.46 1sqvJ1 LEU 13 HD13 -0.04 0.05 -0.18 -0.04 0.93 0.72 1sqvJ1 LEU 13 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 1sqvJ1 PHE 14 H 0.07 0.23 0.12 -0.55 8.34 8.19 1sqvJ1 PHE 14 HA 0.27 0.16 0.57 -0.75 4.62 4.86 1sqvJ1 PHE 14 HB2 0.12 -0.00 0.03 -0.04 3.15 3.26 1sqvJ1 PHE 14 HB3 0.28 -0.00 -0.04 -0.04 3.06 3.25 1sqvJ1 PHE 14 HD2 0.37 0.03 -0.36 -0.04 7.28 7.28 1sqvJ1 PHE 14 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.34 1sqvJ1 PHE 14 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1sqvJ1 ARG 15 H -0.22 0.26 0.09 -0.55 8.46 8.05 1sqvJ1 ARG 15 HA -0.21 0.06 0.52 -0.75 4.34 3.96 1sqvJ1 ARG 15 HB2 -0.45 0.15 0.19 -0.04 1.90 1.75 1sqvJ1 ARG 15 HB3 -0.15 -0.07 0.15 -0.04 1.80 1.69 1sqvJ1 ARG 15 HG2 -0.07 -0.05 -0.05 -0.04 1.67 1.45 1sqvJ1 ARG 15 HG3 -0.10 -0.01 0.06 -0.04 1.67 1.57 1sqvJ1 ARG 15 HD2 -0.19 0.04 0.06 -0.04 3.22 3.09 1sqvJ1 ARG 15 HD3 -0.06 -0.01 0.03 -0.04 3.22 3.14 1sqvJ1 ARG 16 H -0.05 0.13 -0.11 -0.55 8.46 7.87 1sqvJ1 ARG 16 HA -0.02 0.09 0.44 -0.75 4.34 4.11 1sqvJ1 ARG 16 HB2 -0.03 0.12 0.10 -0.04 1.90 2.05 1sqvJ1 ARG 16 HB3 -0.01 -0.32 0.04 -0.04 1.80 1.48 1sqvJ1 ARG 16 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.65 1sqvJ1 ARG 16 HG3 -0.02 0.09 0.03 -0.04 1.67 1.73 1sqvJ1 ARG 16 HD2 -0.01 0.04 0.04 -0.04 3.22 3.24 1sqvJ1 ARG 16 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1sqvJ1 THR 17 H -0.00 0.20 0.20 -0.55 8.28 8.13 1sqvJ1 THR 17 HA 0.07 0.16 0.42 -0.75 4.39 4.28 1sqvJ1 THR 17 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 1sqvJ1 THR 17 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 1sqvJ1 SER 18 H 0.02 0.04 -0.22 -0.55 8.46 7.75 1sqvJ1 SER 18 HA 0.03 0.14 0.66 -0.75 4.49 4.56 1sqvJ1 SER 18 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 1sqvJ1 SER 18 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 1sqvJ1 THR 19 H 0.01 0.07 -0.08 -0.55 8.28 7.72 1sqvJ1 THR 19 HA -0.03 -0.01 0.29 -0.75 4.39 3.88 1sqvJ1 THR 19 HB -0.07 0.07 0.15 -0.04 4.32 4.43 1sqvJ1 THR 19 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1sqvJ1 PHE 20 H 0.12 0.65 -0.09 -0.55 8.34 8.46 1sqvJ1 PHE 20 HA -0.23 0.12 0.71 -0.75 4.62 4.46 1sqvJ1 PHE 20 HB2 -0.00 0.16 0.04 -0.04 3.15 3.30 1sqvJ1 PHE 20 HB3 -0.01 -0.05 0.12 -0.04 3.06 3.08 1sqvJ1 PHE 20 HD2 0.14 0.01 -0.01 -0.04 7.28 7.38 1sqvJ1 PHE 20 HE2 0.24 -0.02 -0.03 -0.04 7.38 7.53 1sqvJ1 PHE 20 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.35 1sqvJ1 ALA 21 H 0.14 0.46 -0.20 -0.55 8.40 8.26 1sqvJ1 ALA 21 HA -0.08 -0.01 0.34 -0.75 4.34 3.83 1sqvJ1 ALA 21 HB3 0.05 0.02 0.18 -0.04 1.41 1.62 1sqvJ1 LEU 22 H -0.03 0.72 -0.03 -0.55 8.37 8.48 1sqvJ1 LEU 22 HA -0.04 -0.01 0.40 -0.75 4.35 3.94 1sqvJ1 LEU 22 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.59 1sqvJ1 LEU 22 HB3 -0.05 0.08 0.13 -0.04 1.64 1.76 1sqvJ1 LEU 22 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 1sqvJ1 LEU 22 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1sqvJ1 LEU 22 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 1sqvJ1 THR 23 H -0.16 0.57 -0.31 -0.55 8.28 7.83 1sqvJ1 THR 23 HA -0.12 -0.05 0.35 -0.75 4.39 3.83 1sqvJ1 THR 23 HB -0.41 0.21 0.30 -0.04 4.32 4.37 1sqvJ1 THR 23 HG23 -0.28 -0.04 -0.04 -0.04 1.22 0.82 1sqvJ1 ILE 24 H -0.30 0.59 -0.01 -0.55 8.25 7.98 1sqvJ1 ILE 24 HA -0.16 0.01 0.24 -0.75 4.18 3.51 1sqvJ1 ILE 24 HB -0.18 -0.05 0.09 -0.04 1.89 1.71 1sqvJ1 ILE 24 HG12 -0.15 -0.04 0.00 -0.04 1.49 1.26 1sqvJ1 ILE 24 HG13 -0.12 0.20 -0.03 -0.04 1.21 1.22 1sqvJ1 ILE 24 HG23 -0.54 0.07 0.01 -0.04 0.93 0.42 1sqvJ1 ILE 24 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.62 1sqvJ1 VAL 25 H -0.08 0.41 -0.40 -0.55 8.24 7.61 1sqvJ1 VAL 25 HA -0.03 0.05 0.59 -0.75 4.13 3.98 1sqvJ1 VAL 25 HB -0.04 0.18 0.18 -0.04 2.12 2.41 1sqvJ1 VAL 25 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.83 1sqvJ1 VAL 25 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.86 1sqvJ1 VAL 26 H -0.02 0.80 0.21 -0.55 8.24 8.68 1sqvJ1 VAL 26 HA 0.04 -0.01 0.59 -0.75 4.13 3.99 1sqvJ1 VAL 26 HB 0.01 0.18 0.20 -0.04 2.12 2.46 1sqvJ1 VAL 26 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 1sqvJ1 VAL 26 HG23 0.02 -0.01 0.08 -0.04 0.95 0.99 1sqvJ1 GLY 27 H 0.00 0.86 -0.03 -0.55 8.43 8.71 1sqvJ1 GLY 27 HA2 0.13 -0.02 0.44 -0.51 4.01 4.05 1sqvJ1 GLY 27 HA3 0.01 0.11 0.26 -0.51 4.01 3.88 1sqvJ1 ALA 28 H 0.03 0.29 -0.53 -0.55 8.40 7.64 1sqvJ1 ALA 28 HA 0.08 0.07 0.60 -0.75 4.34 4.33 1sqvJ1 ALA 28 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1sqvJ1 LEU 29 H 0.04 0.42 -0.04 -0.55 8.37 8.25 1sqvJ1 LEU 29 HA -0.00 0.04 0.55 -0.75 4.35 4.19 1sqvJ1 LEU 29 HB2 -0.05 0.10 0.20 -0.04 1.64 1.86 1sqvJ1 LEU 29 HB3 -0.14 0.08 0.21 -0.04 1.64 1.75 1sqvJ1 LEU 29 HG -0.25 -0.02 -0.05 -0.04 1.64 1.28 1sqvJ1 LEU 29 HD13 -0.07 -0.01 0.06 -0.04 0.93 0.87 1sqvJ1 LEU 29 HD23 -0.13 0.01 0.04 -0.04 0.89 0.77 1sqvJ1 PHE 30 H 0.17 0.39 -0.10 -0.55 8.34 8.25 1sqvJ1 PHE 30 HA 0.03 0.03 0.40 -0.75 4.62 4.32 1sqvJ1 PHE 30 HB2 0.05 0.13 0.12 -0.04 3.15 3.41 1sqvJ1 PHE 30 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.06 1sqvJ1 PHE 30 HD2 0.02 0.10 0.06 -0.04 7.28 7.42 1sqvJ1 PHE 30 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1sqvJ1 PHE 30 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1sqvJ1 PHE 31 H 0.31 0.30 -0.43 -0.55 8.34 7.97 1sqvJ1 PHE 31 HA 0.10 0.02 0.60 -0.75 4.62 4.59 1sqvJ1 PHE 31 HB2 0.04 0.16 0.17 -0.04 3.15 3.48 1sqvJ1 PHE 31 HB3 0.02 0.11 0.13 -0.04 3.06 3.28 1sqvJ1 PHE 31 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1sqvJ1 PHE 31 HE2 -0.27 -0.00 -0.01 -0.04 7.38 7.05 1sqvJ1 PHE 31 HZ -0.26 -0.00 -0.00 -0.04 7.32 7.02 1sqvJ1 GLU 32 H 0.15 0.51 -0.16 -0.55 8.60 8.56 1sqvJ1 GLU 32 HA 0.10 0.01 0.48 -0.75 4.29 4.13 1sqvJ1 GLU 32 HB2 0.09 0.16 0.18 -0.04 2.09 2.49 1sqvJ1 GLU 32 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1sqvJ1 GLU 32 HG2 0.07 -0.07 0.08 -0.04 2.34 2.39 1sqvJ1 GLU 32 HG3 0.09 -0.01 0.06 -0.04 2.34 2.44 1sqvJ1 ARG 33 H 0.04 0.42 -0.16 -0.55 8.46 8.20 1sqvJ1 ARG 33 HA 0.01 0.05 0.48 -0.75 4.34 4.12 1sqvJ1 ARG 33 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 1sqvJ1 ARG 33 HB3 0.05 0.13 0.17 -0.04 1.80 2.11 1sqvJ1 ARG 33 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 1sqvJ1 ARG 33 HG3 0.01 -0.05 -0.15 -0.04 1.67 1.44 1sqvJ1 ARG 33 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 1sqvJ1 ARG 33 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1sqvJ1 ALA 34 H -0.00 0.38 -0.19 -0.55 8.40 8.04 1sqvJ1 ALA 34 HA -0.01 -0.01 0.06 -0.75 4.34 3.62 1sqvJ1 ALA 34 HB3 -0.04 0.03 0.14 -0.04 1.41 1.51 1sqvJ1 PHE 35 H -0.10 0.44 -0.27 -0.55 8.34 7.85 1sqvJ1 PHE 35 HA -0.22 0.02 0.64 -0.75 4.62 4.31 1sqvJ1 PHE 35 HB2 -0.89 0.10 0.14 -0.04 3.15 2.46 1sqvJ1 PHE 35 HB3 -0.25 0.04 0.15 -0.04 3.06 2.96 1sqvJ1 PHE 35 HD2 -0.13 0.02 -0.03 -0.04 7.28 7.10 1sqvJ1 PHE 35 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 1sqvJ1 PHE 35 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1sqvJ1 ASP 36 H 0.05 0.52 0.02 -0.55 8.40 8.45 1sqvJ1 ASP 36 HA -0.09 -0.03 0.48 -0.75 4.63 4.23 1sqvJ1 ASP 36 HB2 0.02 0.28 0.18 -0.04 2.71 3.15 1sqvJ1 ASP 36 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 1sqvJ1 GLN 37 H -0.05 0.46 -0.41 -0.55 8.47 7.92 1sqvJ1 GLN 37 HA -0.03 0.07 0.68 -0.75 4.36 4.32 1sqvJ1 GLN 37 HB2 -0.02 0.24 0.02 -0.04 2.15 2.35 1sqvJ1 GLN 37 HB3 -0.04 -0.05 0.15 -0.04 2.02 2.05 1sqvJ1 GLN 37 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 1sqvJ1 GLN 37 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.35 1sqvJ1 GLN 37 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1sqvJ1 GLN 37 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1sqvJ1 GLY 38 H -0.08 0.56 0.11 -0.55 8.43 8.46 1sqvJ1 GLY 38 HA2 -0.06 -0.02 0.25 -0.51 4.01 3.67 1sqvJ1 GLY 38 HA3 -0.11 0.12 0.46 -0.51 4.01 3.97 1sqvJ1 ALA 39 H -0.32 0.72 -0.03 -0.55 8.40 8.23 1sqvJ1 ALA 39 HA -0.18 -0.00 0.23 -0.75 4.34 3.64 1sqvJ1 ALA 39 HB3 -0.58 0.01 0.05 -0.04 1.41 0.85 1sqvJ1 ASP 40 H -0.12 0.31 -0.07 -0.55 8.40 7.97 1sqvJ1 ASP 40 HA 0.05 -0.00 0.66 -0.75 4.63 4.59 1sqvJ1 ASP 40 HB2 -0.03 0.44 0.23 -0.04 2.71 3.31 1sqvJ1 ASP 40 HB3 0.02 -0.09 0.03 -0.04 2.70 2.62 1sqvJ1 ALA 41 H -0.02 0.64 -0.21 -0.55 8.40 8.27 1sqvJ1 ALA 41 HA 0.04 -0.02 0.50 -0.75 4.34 4.10 1sqvJ1 ALA 41 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1sqvJ1 ILE 42 H -0.01 0.49 0.04 -0.55 8.25 8.22 1sqvJ1 ILE 42 HA 0.04 0.03 0.63 -0.75 4.18 4.13 1sqvJ1 ILE 42 HB -0.00 0.13 0.17 -0.04 1.89 2.15 1sqvJ1 ILE 42 HG12 -0.05 0.23 -0.12 -0.04 1.49 1.50 1sqvJ1 ILE 42 HG13 -0.03 -0.05 -0.02 -0.04 1.21 1.07 1sqvJ1 ILE 42 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.87 1sqvJ1 ILE 42 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 1sqvJ1 TYR 43 H 0.14 0.37 -0.33 -0.55 8.29 7.92 1sqvJ1 TYR 43 HA 0.02 0.04 0.34 -0.75 4.56 4.19 1sqvJ1 TYR 43 HB2 -0.02 0.06 0.12 -0.04 3.06 3.19 1sqvJ1 TYR 43 HB3 -0.00 0.09 0.17 -0.04 2.98 3.20 1sqvJ1 TYR 43 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 1sqvJ1 TYR 43 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1sqvJ1 GLU 44 H 0.12 0.75 0.04 -0.55 8.60 8.95 1sqvJ1 GLU 44 HA 0.05 -0.06 0.63 -0.75 4.29 4.16 1sqvJ1 GLU 44 HB2 0.08 0.09 0.25 -0.04 2.09 2.47 1sqvJ1 GLU 44 HB3 0.11 0.01 0.10 -0.04 1.99 2.17 1sqvJ1 GLU 44 HG2 0.16 -0.03 0.02 -0.04 2.34 2.46 1sqvJ1 GLU 44 HG3 0.12 -0.08 0.08 -0.04 2.34 2.41 1sqvJ1 HIS 45 H 0.12 0.52 -0.18 -0.55 8.41 8.33 1sqvJ1 HIS 45 HA -0.06 -0.04 0.02 -0.75 4.63 3.80 1sqvJ1 HIS 45 HB2 -0.02 0.11 0.19 -0.04 3.26 3.51 1sqvJ1 HIS 45 HB3 -0.02 0.10 0.13 -0.04 3.20 3.36 1sqvJ1 HIS 45 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 1sqvJ1 HIS 45 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.68 1sqvJ1 ILE 46 H -0.03 0.26 -0.41 -0.55 8.25 7.52 1sqvJ1 ILE 46 HA -0.11 0.10 0.65 -0.75 4.18 4.06 1sqvJ1 ILE 46 HB 0.01 0.09 0.10 -0.04 1.89 2.04 1sqvJ1 ILE 46 HG12 -0.04 0.01 0.12 -0.04 1.49 1.54 1sqvJ1 ILE 46 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 1sqvJ1 ILE 46 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.82 1sqvJ1 ILE 46 HD13 -0.01 -0.02 0.08 -0.04 0.88 0.90 1sqvJ1 ASN 47 H -0.15 0.65 0.03 -0.55 8.53 8.51 1sqvJ1 ASN 47 HA -0.12 0.22 0.95 -0.75 4.76 5.05 1sqvJ1 ASN 47 HB2 -0.13 0.03 0.17 -0.04 2.88 2.91 1sqvJ1 ASN 47 HB3 -0.07 -0.21 0.12 -0.04 2.79 2.59 1sqvJ1 ASN 47 HD21 -0.58 -0.06 -0.04 -0.04 7.03 6.30 1sqvJ1 ASN 47 HD22 -0.68 0.31 0.08 -0.04 7.74 7.41 1sqvJ1 GLU 48 H -0.24 0.39 0.14 -0.55 8.60 8.34 1sqvJ1 GLU 48 HA -0.49 0.01 0.24 -0.75 4.29 3.29 1sqvJ1 GLU 48 HB2 -0.22 0.06 -0.50 -0.04 2.09 1.39 1sqvJ1 GLU 48 HB3 -0.20 0.03 -0.08 -0.04 1.99 1.70 1sqvJ1 GLU 48 HG2 -0.17 -0.05 0.03 -0.04 2.34 2.11 1sqvJ1 GLU 48 HG3 -0.25 0.07 -0.04 -0.04 2.34 2.08 1sqvJ1 GLY 49 H -0.25 -0.30 -0.28 -0.55 8.43 7.05 1sqvJ1 GLY 49 HA2 -0.04 0.00 0.47 -0.51 4.01 3.93 1sqvJ1 GLY 49 HA3 -0.09 0.14 0.19 -0.51 4.01 3.74 1sqvJ1 LYS 50 H -0.00 -0.07 -0.02 -0.55 8.42 7.77 1sqvJ1 LYS 50 HA 0.05 0.22 0.82 -0.75 4.32 4.65 1sqvJ1 LYS 50 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.92 1sqvJ1 LYS 50 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 1sqvJ1 LYS 50 HG2 0.01 -0.01 0.10 -0.04 1.46 1.51 1sqvJ1 LYS 50 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 1sqvJ1 LYS 50 HD2 -0.04 0.01 0.13 -0.04 1.69 1.74 1sqvJ1 LYS 50 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.66 1sqvJ1 LYS 50 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.93 1sqvJ1 LYS 50 HE3 -0.04 0.05 0.05 -0.04 2.99 3.02 1sqvJ1 LEU 51 H 0.39 0.03 -0.06 -0.55 8.37 8.19 1sqvJ1 LEU 51 HA 0.13 0.28 0.69 -0.75 4.35 4.69 1sqvJ1 LEU 51 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.58 1sqvJ1 LEU 51 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 1sqvJ1 LEU 51 HG 0.06 -0.00 -0.22 -0.04 1.64 1.44 1sqvJ1 LEU 51 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1sqvJ1 LEU 51 HD23 0.10 0.03 -0.02 -0.04 0.89 0.95 1sqvJ1 TRP 52 H 0.26 0.26 0.18 -0.55 7.97 8.11 1sqvJ1 TRP 52 HA -0.02 0.04 0.22 -0.75 4.62 4.11 1sqvJ1 TRP 52 HB2 0.01 0.07 0.14 -0.04 3.23 3.40 1sqvJ1 TRP 52 HB3 -0.01 0.01 0.14 -0.04 3.23 3.32 1sqvJ1 TRP 52 HD1 -0.01 -0.01 -0.07 -0.04 7.22 7.09 1sqvJ1 TRP 52 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 1sqvJ1 TRP 52 HE3 0.08 -0.03 0.00 -0.04 7.59 7.60 1sqvJ1 TRP 52 HZ2 0.05 0.05 -0.00 -0.04 7.44 7.49 1sqvJ1 TRP 52 HZ3 0.43 0.00 -0.06 -0.04 7.13 7.47 1sqvJ1 TRP 52 HH2 0.19 0.07 -0.01 -0.04 7.19 7.40 1sqvJ1 LYS 53 H -0.13 0.03 -0.39 -0.55 8.42 7.38 1sqvJ1 LYS 53 HA -0.30 0.13 0.55 -0.75 4.32 3.94 1sqvJ1 LYS 53 HB2 -0.18 -0.06 0.04 -0.04 1.87 1.63 1sqvJ1 LYS 53 HB3 -0.51 0.03 -0.08 -0.04 1.79 1.18 1sqvJ1 LYS 53 HG2 -0.14 0.04 0.10 -0.04 1.46 1.42 1sqvJ1 LYS 53 HG3 -0.08 0.00 0.02 -0.04 1.46 1.37 1sqvJ1 LYS 53 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1sqvJ1 LYS 53 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.44 1sqvJ1 LYS 53 HE2 -0.09 0.02 -0.01 -0.04 2.99 2.87 1sqvJ1 LYS 53 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 1sqvJ1 HIS 54 H -0.36 0.59 0.01 -0.55 8.41 8.11 1sqvJ1 HIS 54 HA -0.04 0.19 0.79 -0.75 4.63 4.83 1sqvJ1 HIS 54 HB2 -0.02 -0.01 -0.04 -0.04 3.26 3.16 1sqvJ1 HIS 54 HB3 -0.00 0.10 -0.00 -0.04 3.20 3.25 1sqvJ1 HIS 54 HD2 -0.02 0.10 -0.14 -0.04 6.97 6.86 1sqvJ1 HIS 54 HE1 -0.06 0.01 0.02 -0.04 7.75 7.68 1sqvJ1 ILE 55 H -0.05 0.20 -0.07 -0.55 8.25 7.78 1sqvJ1 ILE 55 HA -0.29 0.10 0.49 -0.75 4.18 3.72 1sqvJ1 ILE 55 HB 0.06 -0.09 -0.03 -0.04 1.89 1.79 1sqvJ1 ILE 55 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.45 1sqvJ1 ILE 55 HG13 0.04 0.01 -0.13 -0.04 1.21 1.08 1sqvJ1 ILE 55 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1sqvJ1 ILE 55 HD13 0.18 -0.00 -0.18 -0.04 0.88 0.84 1sqvJ1 LYS 56 H -0.57 0.34 -0.32 -0.55 8.42 7.32 1sqvJ1 LYS 56 HA -1.07 0.00 0.25 -0.75 4.32 2.75 1sqvJ1 LYS 56 HB2 -0.50 0.07 0.01 -0.04 1.87 1.41 1sqvJ1 LYS 56 HB3 -0.28 0.01 -0.06 -0.04 1.79 1.42 1sqvJ1 LYS 56 HG2 -0.48 0.03 0.04 -0.04 1.46 1.01 1sqvJ1 LYS 56 HG3 -0.74 -0.02 0.05 -0.04 1.46 0.71 1sqvJ1 LYS 56 HD2 -0.21 -0.05 0.01 -0.04 1.69 1.40 1sqvJ1 LYS 56 HD3 -0.19 0.02 -0.03 -0.04 1.68 1.44 1sqvJ1 LYS 56 HE2 -0.10 -0.00 -0.05 -0.04 2.99 2.80 1sqvJ1 LYS 56 HE3 -0.14 0.05 -0.02 -0.04 2.99 2.84 1sqvJ1 HIS 57 H -0.21 0.19 -0.32 -0.55 8.41 7.52 1sqvJ1 HIS 57 HA -0.15 0.06 0.32 -0.75 4.63 4.11 1sqvJ1 HIS 57 HB2 -0.10 -0.04 0.09 -0.04 3.26 3.17 1sqvJ1 HIS 57 HB3 -0.12 -0.03 0.06 -0.04 3.20 3.07 1sqvJ1 HIS 57 HD2 -0.09 -0.04 -0.17 -0.04 6.97 6.62 1sqvJ1 HIS 57 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.66 1sqvJ1 LYS 58 H -0.66 0.70 -0.17 -0.55 8.42 7.73 1sqvJ1 LYS 58 HA -0.29 0.02 0.40 -0.75 4.32 3.70 1sqvJ1 LYS 58 HB2 -0.88 0.21 0.12 -0.04 1.87 1.27 1sqvJ1 LYS 58 HB3 -1.58 -0.06 -0.07 -0.04 1.79 0.04 1sqvJ1 LYS 58 HG2 -0.29 -0.05 0.01 -0.04 1.46 1.09 1sqvJ1 LYS 58 HG3 -0.27 -0.01 0.04 -0.04 1.46 1.18 1sqvJ1 LYS 58 HD2 -0.69 0.10 0.08 -0.04 1.69 1.14 1sqvJ1 LYS 58 HD3 -0.32 -0.06 0.04 -0.04 1.68 1.30 1sqvJ1 LYS 58 HE2 -0.08 -0.02 0.00 -0.04 2.99 2.85 1sqvJ1 LYS 58 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 1sqvJ1 TYR 59 H -0.41 0.26 -0.14 -0.55 8.29 7.44 1sqvJ1 TYR 59 HA 0.03 0.10 0.87 -0.75 4.56 4.80 1sqvJ1 TYR 59 HB2 0.18 0.02 0.05 -0.04 3.06 3.27 1sqvJ1 TYR 59 HB3 0.08 -0.03 -0.01 -0.04 2.98 2.98 1sqvJ1 TYR 59 HD2 0.29 0.05 -0.12 -0.04 7.15 7.33 1sqvJ1 TYR 59 HE2 0.21 -0.00 -0.06 -0.04 6.85 6.95 1sqvJ1 GLU 60 H 0.11 0.04 0.08 -0.55 8.60 8.28 1sqvJ1 GLU 60 HA 0.01 0.16 -0.26 -0.75 4.29 3.45 1sqvJ1 GLU 60 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 1sqvJ1 GLU 60 HB3 0.04 -0.11 0.12 -0.04 1.99 2.00 1sqvJ1 GLU 60 HG2 0.01 0.07 -0.05 -0.04 2.34 2.32 1sqvJ1 GLU 60 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 1sqvJ1 ASN 61 H 0.06 -0.01 0.04 -0.55 8.53 8.08 1sqvJ1 ASN 61 HA 0.04 0.27 0.62 -0.75 4.76 4.94 1sqvJ1 ASN 61 HB2 0.02 0.00 -0.24 -0.04 2.88 2.62 1sqvJ1 ASN 61 HB3 0.03 -0.01 0.02 -0.04 2.79 2.79 1sqvJ1 ASN 61 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.97 1sqvJ1 ASN 61 HD22 0.02 0.12 -0.04 -0.04 7.74 7.81