============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 6 1.040 12.560 21.785 18.319 -99.200 -91.000 TRP6 6 1.020 10.938 21.964 16.622 -99.200 -91.000 TYR 7 0.840 8.448 22.179 25.267 -99.200 -91.000 PHE 14 1.000 15.674 17.909 19.632 -99.200 -91.000 TYR 28 0.840 14.829 13.655 24.394 -99.200 -91.000 TYR 32 0.840 19.814 10.981 30.390 -99.200 -91.000 TYR 38 0.840 21.051 21.512 10.203 -99.200 -91.000 TRP 53 1.040 18.037 13.702 18.644 -99.200 -91.000 TRP6 53 1.020 16.155 14.391 17.391 -99.200 -91.000 TRP 57 1.040 18.619 6.957 26.572 -99.200 -91.000 TRP6 57 1.020 17.425 8.982 26.775 -99.200 -91.000 TYR 61 0.840 22.641 13.994 38.577 -99.200 -91.000 HIS 65 0.900 25.215 0.095 31.792 -99.200 -91.000 TRP 70 1.040 14.290 10.567 19.053 -99.200 -91.000 TRP6 70 1.020 15.809 10.429 20.859 -99.200 -91.000 TYR 74 0.840 11.967 22.806 10.783 -99.200 -91.000 TRP 86 1.040 11.278 6.532 19.418 -99.200 -91.000 TRP6 86 1.020 11.391 4.547 20.701 -99.200 -91.000 HIS 105 0.900 4.496 6.686 16.624 -99.200 -91.000 PHE 108 1.000 10.953 15.154 19.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swqA1 GLY 16 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 1swqA1 GLY 16 HA3 -0.06 -0.07 0.14 -0.51 4.01 3.51 1swqA1 ILE 17 H -0.35 0.08 0.05 -0.55 8.25 7.48 1swqA1 ILE 17 HA -0.03 0.08 0.38 -0.75 4.18 3.85 1swqA1 ILE 17 HB -0.47 -0.03 0.04 -0.04 1.89 1.38 1swqA1 ILE 17 HG12 -0.53 -0.02 -0.11 -0.04 1.49 0.79 1swqA1 ILE 17 HG13 -1.12 -0.03 -0.09 -0.04 1.21 -0.07 1swqA1 ILE 17 HG23 -0.37 -0.01 -0.30 -0.04 0.93 0.20 1swqA1 ILE 17 HD13 -0.36 0.01 -0.09 -0.04 0.88 0.39 1swqA1 THR 18 H -0.17 0.03 -0.05 -0.55 8.28 7.54 1swqA1 THR 18 HA -0.15 0.10 0.42 -0.75 4.39 4.01 1swqA1 THR 18 HB -0.10 0.07 0.08 -0.04 4.32 4.33 1swqA1 THR 18 HG23 -0.11 0.02 0.06 -0.04 1.22 1.15 1swqA1 GLY 19 H -0.16 0.55 0.42 -0.55 8.43 8.69 1swqA1 GLY 19 HA2 -0.20 -0.07 0.31 -0.51 4.01 3.54 1swqA1 GLY 19 HA3 -0.32 0.24 0.72 -0.51 4.01 4.14 1swqA1 THR 20 H -0.37 0.19 0.19 -0.55 8.28 7.73 1swqA1 THR 20 HA -0.30 0.16 0.92 -0.75 4.39 4.42 1swqA1 THR 20 HB -0.23 0.00 0.18 -0.04 4.32 4.23 1swqA1 THR 20 HG23 -0.42 -0.00 -0.13 -0.04 1.22 0.63 1swqA1 TRP 21 H -0.17 0.60 0.33 -0.55 7.97 8.18 1swqA1 TRP 21 HA -0.10 0.28 0.93 -0.75 4.62 4.98 1swqA1 TRP 21 HB2 0.03 -0.04 0.02 -0.04 3.23 3.20 1swqA1 TRP 21 HB3 0.25 -0.08 -0.08 -0.04 3.23 3.28 1swqA1 TRP 21 HD1 -0.67 0.08 -0.30 -0.04 7.22 6.30 1swqA1 TRP 21 HE1 -0.30 0.80 -0.14 -0.04 10.20 10.52 1swqA1 TRP 21 HE3 0.24 -0.07 -0.53 -0.04 7.59 7.19 1swqA1 TRP 21 HZ2 -0.01 0.19 -0.08 -0.04 7.44 7.49 1swqA1 TRP 21 HZ3 0.20 0.11 -0.37 -0.04 7.13 7.02 1swqA1 TRP 21 HH2 0.40 -0.06 -0.30 -0.04 7.19 7.19 1swqA1 TYR 22 H 0.50 0.65 0.34 -0.55 8.29 9.22 1swqA1 TYR 22 HA 0.23 0.36 1.16 -0.75 4.56 5.56 1swqA1 TYR 22 HB2 0.12 0.06 -0.02 -0.04 3.06 3.17 1swqA1 TYR 22 HB3 0.09 0.03 0.06 -0.04 2.98 3.12 1swqA1 TYR 22 HD2 0.04 0.09 -0.35 -0.04 7.15 6.88 1swqA1 TYR 22 HE2 -0.04 0.07 -0.14 -0.04 6.85 6.70 1swqA1 ASN 23 H 0.23 0.38 0.23 -0.55 8.53 8.82 1swqA1 ASN 23 HA -0.21 0.47 1.00 -0.75 4.76 5.27 1swqA1 ASN 23 HB2 -0.48 -0.02 0.11 -0.04 2.88 2.46 1swqA1 ASN 23 HB3 -0.36 0.05 -0.04 -0.04 2.79 2.40 1swqA1 ASN 23 HD21 0.14 0.07 -0.04 -0.04 7.03 7.15 1swqA1 ASN 23 HD22 0.10 0.05 -0.03 -0.04 7.74 7.82 1swqA1 GLN 24 H -0.04 0.16 0.27 -0.55 8.47 8.31 1swqA1 GLN 24 HA 0.05 0.13 0.44 -0.75 4.36 4.23 1swqA1 GLN 24 HB2 0.05 0.03 0.19 -0.04 2.15 2.37 1swqA1 GLN 24 HB3 0.04 0.04 0.22 -0.04 2.02 2.28 1swqA1 GLN 24 HG2 0.04 0.02 -0.09 -0.04 2.40 2.32 1swqA1 GLN 24 HG3 0.05 0.03 0.03 -0.04 2.39 2.46 1swqA1 GLN 24 HE21 0.08 0.07 0.06 -0.04 6.97 7.13 1swqA1 GLN 24 HE22 0.06 0.03 0.05 -0.04 7.69 7.78 1swqA1 LEU 25 H 0.05 -0.04 -0.46 -0.55 8.37 7.38 1swqA1 LEU 25 HA 0.04 0.28 0.94 -0.75 4.35 4.86 1swqA1 LEU 25 HB2 0.08 -0.05 0.00 -0.04 1.64 1.62 1swqA1 LEU 25 HB3 0.05 0.06 0.14 -0.04 1.64 1.84 1swqA1 LEU 25 HG 0.05 -0.14 -0.12 -0.04 1.64 1.39 1swqA1 LEU 25 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1swqA1 LEU 25 HD23 0.04 0.06 -0.10 -0.04 0.89 0.84 1swqA1 GLY 26 H 0.08 0.43 -0.21 -0.55 8.43 8.19 1swqA1 GLY 26 HA2 0.10 0.08 0.29 -0.51 4.01 3.97 1swqA1 GLY 26 HA3 0.06 0.08 0.41 -0.51 4.01 4.06 1swqA1 SER 27 H 0.12 -0.17 -0.23 -0.55 8.46 7.64 1swqA1 SER 27 HA 0.09 0.22 0.73 -0.75 4.49 4.77 1swqA1 SER 27 HB2 0.20 -0.20 0.01 -0.04 3.95 3.92 1swqA1 SER 27 HB3 -0.05 0.09 -0.05 -0.04 3.93 3.88 1swqA1 THR 28 H -0.09 0.58 0.23 -0.55 8.28 8.45 1swqA1 THR 28 HA -0.06 0.41 1.31 -0.75 4.39 5.29 1swqA1 THR 28 HB -0.07 -0.10 0.02 -0.04 4.32 4.13 1swqA1 THR 28 HG23 -0.37 0.00 -0.12 -0.04 1.22 0.70 1swqA1 PHE 29 H -0.07 0.78 0.27 -0.55 8.34 8.76 1swqA1 PHE 29 HA -0.35 0.18 0.79 -0.75 4.62 4.48 1swqA1 PHE 29 HB2 -0.37 -0.03 -0.19 -0.04 3.15 2.51 1swqA1 PHE 29 HB3 -0.20 -0.01 0.02 -0.04 3.06 2.83 1swqA1 PHE 29 HD2 -0.70 0.01 -0.21 -0.04 7.28 6.34 1swqA1 PHE 29 HE2 -1.40 -0.01 -0.30 -0.04 7.38 5.64 1swqA1 PHE 29 HZ -1.51 -0.02 -0.31 -0.04 7.32 5.45 1swqA1 ILE 30 H -0.17 0.72 0.32 -0.55 8.25 8.57 1swqA1 ILE 30 HA -0.31 0.25 1.18 -0.75 4.18 4.54 1swqA1 ILE 30 HB -0.15 -0.05 0.26 -0.04 1.89 1.91 1swqA1 ILE 30 HG12 -0.17 0.01 -0.03 -0.04 1.49 1.26 1swqA1 ILE 30 HG13 -0.16 -0.05 -0.21 -0.04 1.21 0.76 1swqA1 ILE 30 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1swqA1 ILE 30 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.71 1swqA1 VAL 31 H -0.42 0.84 0.35 -0.55 8.24 8.46 1swqA1 VAL 31 HA -0.36 0.28 1.19 -0.75 4.13 4.49 1swqA1 VAL 31 HB -1.43 -0.06 -0.39 -0.04 2.12 0.20 1swqA1 VAL 31 HG13 -0.60 0.01 -0.17 -0.04 0.97 0.16 1swqA1 VAL 31 HG23 -0.37 -0.04 -0.34 -0.04 0.95 0.17 1swqA1 THR 32 H -0.19 0.86 0.39 -0.55 8.28 8.79 1swqA1 THR 32 HA -0.16 0.15 1.09 -0.75 4.39 4.72 1swqA1 THR 32 HB -0.08 -0.05 0.14 -0.04 4.32 4.29 1swqA1 THR 32 HG23 -0.07 -0.01 -0.20 -0.04 1.22 0.91 1swqA1 ALA 33 H -0.17 0.15 0.07 -0.55 8.40 7.90 1swqA1 ALA 33 HA -0.16 0.25 0.88 -0.75 4.34 4.56 1swqA1 ALA 33 HB3 -0.56 0.00 0.01 -0.04 1.41 0.83 1swqA1 GLY 34 H 0.07 0.77 0.29 -0.55 8.43 9.01 1swqA1 GLY 34 HA2 0.03 0.04 0.43 -0.51 4.01 4.01 1swqA1 GLY 34 HA3 0.06 -0.05 0.36 -0.51 4.01 3.88 1swqA1 ALA 35 H 0.04 0.14 0.20 -0.55 8.40 8.23 1swqA1 ALA 35 HA 0.07 0.18 0.39 -0.75 4.34 4.23 1swqA1 ALA 35 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1swqA1 ASP 36 H 0.02 -0.02 -0.14 -0.55 8.40 7.72 1swqA1 ASP 36 HA -0.03 0.14 0.51 -0.75 4.63 4.49 1swqA1 ASP 36 HB2 -0.01 0.05 0.03 -0.04 2.71 2.75 1swqA1 ASP 36 HB3 -0.00 0.02 0.09 -0.04 2.70 2.77 1swqA1 GLY 37 H -0.01 0.43 -0.38 -0.55 8.43 7.92 1swqA1 GLY 37 HA2 -0.68 0.07 0.31 -0.51 4.01 3.20 1swqA1 GLY 37 HA3 -0.19 0.22 1.04 -0.51 4.01 4.57 1swqA1 ALA 38 H 0.08 -0.10 -0.05 -0.55 8.40 7.79 1swqA1 ALA 38 HA 0.09 0.33 0.84 -0.75 4.34 4.84 1swqA1 ALA 38 HB3 0.04 -0.02 0.04 -0.04 1.41 1.44 1swqA1 LEU 39 H 0.10 0.69 0.32 -0.55 8.37 8.93 1swqA1 LEU 39 HA -0.02 0.28 0.89 -0.75 4.35 4.74 1swqA1 LEU 39 HB2 0.13 -0.00 -0.35 -0.04 1.64 1.38 1swqA1 LEU 39 HB3 0.03 -0.06 -0.19 -0.04 1.64 1.37 1swqA1 LEU 39 HG -0.12 -0.01 -0.27 -0.04 1.64 1.20 1swqA1 LEU 39 HD13 -0.14 0.02 -0.31 -0.04 0.93 0.46 1swqA1 LEU 39 HD23 0.20 0.01 -0.31 -0.04 0.89 0.74 1swqA1 THR 40 H -0.08 0.50 0.31 -0.55 8.28 8.46 1swqA1 THR 40 HA -0.03 0.29 1.04 -0.75 4.39 4.94 1swqA1 THR 40 HB -0.03 0.03 0.12 -0.04 4.32 4.40 1swqA1 THR 40 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1swqA1 GLY 41 H -0.05 0.44 0.35 -0.55 8.43 8.63 1swqA1 GLY 41 HA2 -0.11 0.01 0.51 -0.51 4.01 3.92 1swqA1 GLY 41 HA3 -0.17 0.25 0.59 -0.51 4.01 4.17 1swqA1 THR 42 H -0.10 0.61 0.38 -0.55 8.28 8.62 1swqA1 THR 42 HA 0.04 0.31 0.99 -0.75 4.39 4.99 1swqA1 THR 42 HB -0.04 -0.04 0.08 -0.04 4.32 4.27 1swqA1 THR 42 HG23 0.04 0.01 -0.15 -0.04 1.22 1.07 1swqA1 TYR 43 H 0.21 0.78 0.37 -0.55 8.29 9.09 1swqA1 TYR 43 HA 0.09 0.24 1.02 -0.75 4.56 5.16 1swqA1 TYR 43 HB2 -0.00 -0.04 -0.09 -0.04 3.06 2.89 1swqA1 TYR 43 HB3 0.14 -0.03 0.02 -0.04 2.98 3.07 1swqA1 TYR 43 HD2 0.13 -0.01 -0.20 -0.04 7.15 7.03 1swqA1 TYR 43 HE2 -0.05 -0.02 -0.17 -0.04 6.85 6.57 1swqA1 GLU 44 H -0.18 0.79 0.28 -0.55 8.60 8.95 1swqA1 GLU 44 HA 0.22 0.39 0.90 -0.75 4.29 5.05 1swqA1 GLU 44 HB2 0.03 -0.04 -0.07 -0.04 2.09 1.97 1swqA1 GLU 44 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 1swqA1 GLU 44 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 1swqA1 GLU 44 HG3 0.06 0.06 -0.10 -0.04 2.34 2.32 1swqA1 SER 52 HA -0.01 -0.03 0.15 -0.75 4.49 3.84 1swqA1 SER 52 HB2 -0.13 0.01 0.07 -0.04 3.95 3.87 1swqA1 SER 52 HB3 -0.19 -0.01 0.08 -0.04 3.93 3.77 1swqA1 ARG 53 H -0.17 0.05 0.17 -0.55 8.46 7.96 1swqA1 ARG 53 HA 0.12 0.34 1.10 -0.75 4.34 5.14 1swqA1 ARG 53 HB2 -0.04 -0.07 0.13 -0.04 1.90 1.87 1swqA1 ARG 53 HB3 0.01 0.02 -0.03 -0.04 1.80 1.75 1swqA1 ARG 53 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 1swqA1 ARG 53 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.54 1swqA1 ARG 53 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1swqA1 ARG 53 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.12 1swqA1 TYR 54 H 0.27 0.81 0.44 -0.55 8.29 9.26 1swqA1 TYR 54 HA 0.07 0.13 1.03 -0.75 4.56 5.03 1swqA1 TYR 54 HB2 -0.05 -0.04 -0.03 -0.04 3.06 2.90 1swqA1 TYR 54 HB3 -0.11 0.10 0.04 -0.04 2.98 2.97 1swqA1 TYR 54 HD2 0.28 0.15 -0.25 -0.04 7.15 7.29 1swqA1 TYR 54 HE2 0.30 0.08 -0.37 -0.04 6.85 6.82 1swqA1 VAL 55 H 0.10 0.17 0.29 -0.55 8.24 8.25 1swqA1 VAL 55 HA 0.04 0.17 0.73 -0.75 4.13 4.31 1swqA1 VAL 55 HB 0.03 -0.01 0.26 -0.04 2.12 2.36 1swqA1 VAL 55 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 1swqA1 VAL 55 HG23 0.02 -0.00 0.12 -0.04 0.95 1.05 1swqA1 LEU 56 H 0.02 0.56 0.34 -0.55 8.37 8.75 1swqA1 LEU 56 HA 0.06 0.35 1.03 -0.75 4.35 5.04 1swqA1 LEU 56 HB2 0.18 -0.01 -0.13 -0.04 1.64 1.65 1swqA1 LEU 56 HB3 0.06 -0.02 -0.26 -0.04 1.64 1.39 1swqA1 LEU 56 HG -0.05 -0.09 -0.36 -0.04 1.64 1.10 1swqA1 LEU 56 HD13 -0.20 -0.00 -0.56 -0.04 0.93 0.14 1swqA1 LEU 56 HD23 -0.08 0.00 -0.43 -0.04 0.89 0.35 1swqA1 THR 57 H 0.14 0.50 0.36 -0.55 8.28 8.74 1swqA1 THR 57 HA 0.06 0.27 0.70 -0.75 4.39 4.67 1swqA1 THR 57 HB 0.04 0.00 -0.06 -0.04 4.32 4.27 1swqA1 THR 57 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 1swqA1 GLY 58 H 0.10 0.56 0.40 -0.55 8.43 8.95 1swqA1 GLY 58 HA2 0.15 0.03 0.44 -0.51 4.01 4.12 1swqA1 GLY 58 HA3 0.26 0.27 0.79 -0.51 4.01 4.81 1swqA1 ARG 59 H 0.18 0.47 0.39 -0.55 8.46 8.94 1swqA1 ARG 59 HA 0.14 0.42 1.05 -0.75 4.34 5.20 1swqA1 ARG 59 HB2 0.08 -0.07 0.02 -0.04 1.90 1.89 1swqA1 ARG 59 HB3 0.04 0.07 0.12 -0.04 1.80 1.98 1swqA1 ARG 59 HG2 0.07 -0.15 -0.42 -0.04 1.67 1.13 1swqA1 ARG 59 HG3 0.04 -0.02 -0.08 -0.04 1.67 1.57 1swqA1 ARG 59 HD2 0.05 0.16 0.01 -0.04 3.22 3.40 1swqA1 ARG 59 HD3 0.04 -0.06 -0.09 -0.04 3.22 3.06 1swqA1 TYR 60 H 0.04 0.52 0.34 -0.55 8.29 8.64 1swqA1 TYR 60 HA 0.06 0.17 0.81 -0.75 4.56 4.85 1swqA1 TYR 60 HB2 0.04 0.09 0.06 -0.04 3.06 3.20 1swqA1 TYR 60 HB3 0.04 -0.04 -0.23 -0.04 2.98 2.71 1swqA1 TYR 60 HD2 0.00 0.07 -0.36 -0.04 7.15 6.83 1swqA1 TYR 60 HE2 -0.02 0.06 -0.17 -0.04 6.85 6.69 1swqA1 ASP 61 H 0.14 0.61 0.21 -0.55 8.40 8.81 1swqA1 ASP 61 HA -0.10 0.05 0.63 -0.75 4.63 4.45 1swqA1 ASP 61 HB2 0.04 0.02 0.17 -0.04 2.71 2.89 1swqA1 ASP 61 HB3 0.09 -0.02 0.25 -0.04 2.70 2.99 1swqA1 SER 62 H -0.29 0.22 0.17 -0.55 8.46 8.01 1swqA1 SER 62 HA -0.14 0.13 0.51 -0.75 4.49 4.23 1swqA1 SER 62 HB2 -0.12 0.06 0.15 -0.04 3.95 4.01 1swqA1 SER 62 HB3 -0.58 -0.03 -0.01 -0.04 3.93 3.26 1swqA1 ALA 63 H -0.04 -0.05 -0.49 -0.55 8.40 7.27 1swqA1 ALA 63 HA 0.03 0.20 0.53 -0.75 4.34 4.35 1swqA1 ALA 63 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1swqA1 PRO 64 HA 0.05 -0.05 0.41 -0.51 4.44 4.34 1swqA1 PRO 64 HB2 0.08 0.21 0.03 -0.04 2.28 2.56 1swqA1 PRO 64 HB3 0.10 -0.06 0.14 -0.04 2.02 2.16 1swqA1 PRO 64 HG2 0.08 0.06 -0.01 -0.04 2.03 2.13 1swqA1 PRO 64 HG3 0.13 0.01 0.02 -0.04 2.03 2.15 1swqA1 PRO 64 HD2 0.07 0.13 -0.05 -0.04 3.68 3.79 1swqA1 PRO 64 HD3 0.10 0.27 -0.10 -0.04 3.65 3.88 1swqA1 ALA 65 H 0.04 0.05 0.19 -0.55 8.40 8.13 1swqA1 ALA 65 HA 0.03 0.09 0.54 -0.75 4.34 4.24 1swqA1 ALA 65 HB3 0.03 -0.02 0.15 -0.04 1.41 1.53 1swqA1 THR 66 H 0.03 0.10 0.20 -0.55 8.28 8.05 1swqA1 THR 66 HA 0.04 0.27 0.79 -0.75 4.39 4.74 1swqA1 THR 66 HB 0.03 0.02 0.14 -0.04 4.32 4.47 1swqA1 THR 66 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1swqA1 ASP 67 H 0.02 0.03 -0.02 -0.55 8.40 7.88 1swqA1 ASP 67 HA 0.02 0.15 0.39 -0.75 4.63 4.43 1swqA1 ASP 67 HB2 0.02 0.07 0.18 -0.04 2.71 2.93 1swqA1 ASP 67 HB3 0.02 -0.00 0.12 -0.04 2.70 2.80 1swqA1 GLY 68 H 0.03 0.22 -0.79 -0.55 8.43 7.34 1swqA1 GLY 68 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1swqA1 GLY 68 HA3 0.02 0.12 0.51 -0.51 4.01 4.15 1swqA1 SER 69 H 0.03 -0.12 -0.44 -0.55 8.46 7.38 1swqA1 SER 69 HA 0.03 0.10 0.63 -0.75 4.49 4.49 1swqA1 SER 69 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 1swqA1 SER 69 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 1swqA1 GLY 70 H 0.03 0.04 0.14 -0.55 8.43 8.09 1swqA1 GLY 70 HA2 0.04 0.14 0.53 -0.51 4.01 4.21 1swqA1 GLY 70 HA3 0.05 -0.01 0.33 -0.51 4.01 3.87 1swqA1 THR 71 H 0.15 0.67 0.34 -0.55 8.28 8.89 1swqA1 THR 71 HA 0.13 0.13 1.05 -0.75 4.39 4.94 1swqA1 THR 71 HB 0.33 -0.10 0.25 -0.04 4.32 4.76 1swqA1 THR 71 HG23 0.23 0.02 -0.03 -0.04 1.22 1.40 1swqA1 ALA 72 H 0.10 0.14 0.20 -0.55 8.40 8.30 1swqA1 ALA 72 HA 0.10 0.27 0.68 -0.75 4.34 4.64 1swqA1 ALA 72 HB3 0.07 -0.01 0.14 -0.04 1.41 1.56 1swqA1 LEU 73 H 0.12 0.66 0.46 -0.55 8.37 9.07 1swqA1 LEU 73 HA 0.17 0.13 0.68 -0.75 4.35 4.58 1swqA1 LEU 73 HB2 0.25 0.10 0.20 -0.04 1.64 2.14 1swqA1 LEU 73 HB3 0.20 0.03 -0.35 -0.04 1.64 1.47 1swqA1 LEU 73 HG 0.39 0.01 -0.44 -0.04 1.64 1.55 1swqA1 LEU 73 HD13 0.07 -0.01 -0.23 -0.04 0.93 0.71 1swqA1 LEU 73 HD23 0.19 0.01 -0.36 -0.04 0.89 0.69 1swqA1 GLY 74 H 0.24 0.64 0.41 -0.55 8.43 9.18 1swqA1 GLY 74 HA2 0.05 0.17 0.58 -0.51 4.01 4.30 1swqA1 GLY 74 HA3 0.07 0.01 0.54 -0.51 4.01 4.12 1swqA1 TRP 75 H -0.22 0.50 0.42 -0.55 7.97 8.12 1swqA1 TRP 75 HA 0.06 0.16 0.79 -0.75 4.62 4.88 1swqA1 TRP 75 HB2 0.02 0.02 -0.20 -0.04 3.23 3.03 1swqA1 TRP 75 HB3 0.01 0.06 -0.35 -0.04 3.23 2.91 1swqA1 TRP 75 HD1 -0.11 0.03 -0.42 -0.04 7.22 6.68 1swqA1 TRP 75 HE1 -1.84 0.00 -0.26 -0.04 10.20 8.06 1swqA1 TRP 75 HE3 -0.09 -0.02 -0.44 -0.04 7.59 6.99 1swqA1 TRP 75 HZ2 -2.16 -0.01 -0.24 -0.04 7.44 4.99 1swqA1 TRP 75 HZ3 -0.30 0.01 -0.34 -0.04 7.13 6.47 1swqA1 TRP 75 HH2 -1.14 0.01 -0.28 -0.04 7.19 5.75 1swqA1 THR 76 H 0.32 0.61 0.41 -0.55 8.28 9.06 1swqA1 THR 76 HA 0.09 0.30 1.18 -0.75 4.39 5.20 1swqA1 THR 76 HB 0.07 -0.01 0.13 -0.04 4.32 4.47 1swqA1 THR 76 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.88 1swqA1 VAL 77 H 0.06 0.63 0.35 -0.55 8.24 8.73 1swqA1 VAL 77 HA -0.15 0.30 0.98 -0.75 4.13 4.50 1swqA1 VAL 77 HB -0.66 -0.07 0.09 -0.04 2.12 1.43 1swqA1 VAL 77 HG13 -1.51 0.01 -0.33 -0.04 0.97 -0.91 1swqA1 VAL 77 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 1swqA1 ALA 78 H -0.19 0.26 0.18 -0.55 8.40 8.11 1swqA1 ALA 78 HA -0.21 0.16 1.08 -0.75 4.34 4.61 1swqA1 ALA 78 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1swqA1 TRP 79 H -0.00 0.67 0.23 -0.55 7.97 8.32 1swqA1 TRP 79 HA -0.33 0.15 0.26 -0.75 4.62 3.94 1swqA1 TRP 79 HB2 -0.13 -0.08 0.13 -0.04 3.23 3.11 1swqA1 TRP 79 HB3 -0.27 0.00 0.08 -0.04 3.23 3.01 1swqA1 TRP 79 HD1 -0.15 -0.03 -0.44 -0.04 7.22 6.57 1swqA1 TRP 79 HE1 -0.29 -0.05 -0.12 -0.04 10.20 9.71 1swqA1 TRP 79 HE3 -1.88 0.03 -0.20 -0.04 7.59 5.50 1swqA1 TRP 79 HZ2 -0.13 -0.03 -0.11 -0.04 7.44 7.13 1swqA1 TRP 79 HZ3 -0.05 0.08 -0.24 -0.04 7.13 6.88 1swqA1 TRP 79 HH2 -0.10 -0.01 -0.16 -0.04 7.19 6.88 1swqA1 LYS 80 H 0.18 0.76 0.10 -0.55 8.42 8.91 1swqA1 LYS 80 HA 0.22 0.23 1.16 -0.75 4.32 5.18 1swqA1 LYS 80 HB2 0.08 -0.12 0.04 -0.04 1.87 1.83 1swqA1 LYS 80 HB3 0.09 -0.02 0.09 -0.04 1.79 1.92 1swqA1 LYS 80 HG2 0.08 0.00 -0.26 -0.04 1.46 1.24 1swqA1 LYS 80 HG3 0.07 0.11 0.05 -0.04 1.46 1.66 1swqA1 LYS 80 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.65 1swqA1 LYS 80 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 1swqA1 LYS 80 HE2 0.05 0.03 -0.04 -0.04 2.99 2.98 1swqA1 LYS 80 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 1swqA1 ASN 81 H 0.21 0.59 0.33 -0.55 8.53 9.12 1swqA1 ASN 81 HA 0.06 0.18 0.64 -0.75 4.76 4.90 1swqA1 ASN 81 HB2 -0.02 -0.08 0.34 -0.04 2.88 3.08 1swqA1 ASN 81 HB3 -0.21 0.16 0.15 -0.04 2.79 2.84 1swqA1 ASN 81 HD21 -0.23 -0.01 -0.01 -0.04 7.03 6.75 1swqA1 ASN 81 HD22 -0.78 0.38 -0.01 -0.04 7.74 7.29 1swqA1 ASN 82 H 0.00 0.17 0.20 -0.55 8.53 8.36 1swqA1 ASN 82 HA -0.08 0.13 0.48 -0.75 4.76 4.54 1swqA1 ASN 82 HB2 -0.51 -0.01 0.05 -0.04 2.88 2.38 1swqA1 ASN 82 HB3 -0.30 0.03 0.13 -0.04 2.79 2.61 1swqA1 ASN 82 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 1swqA1 ASN 82 HD22 -0.06 0.05 -0.01 -0.04 7.74 7.67 1swqA1 TYR 83 H 0.18 -0.07 -0.30 -0.55 8.29 7.55 1swqA1 TYR 83 HA 0.01 0.24 0.93 -0.75 4.56 4.98 1swqA1 TYR 83 HB2 -0.00 -0.01 0.03 -0.04 3.06 3.03 1swqA1 TYR 83 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 1swqA1 TYR 83 HD2 -0.03 -0.02 0.04 -0.04 7.15 7.10 1swqA1 TYR 83 HE2 -0.02 0.00 0.02 -0.04 6.85 6.81 1swqA1 ARG 84 H 0.18 0.03 0.08 -0.55 8.46 8.19 1swqA1 ARG 84 HA 0.08 0.22 0.66 -0.75 4.34 4.55 1swqA1 ARG 84 HB2 0.09 -0.02 0.07 -0.04 1.90 1.99 1swqA1 ARG 84 HB3 0.11 0.12 -0.09 -0.04 1.80 1.90 1swqA1 ARG 84 HG2 0.26 -0.10 -0.10 -0.04 1.67 1.69 1swqA1 ARG 84 HG3 0.18 0.04 -0.14 -0.04 1.67 1.71 1swqA1 ARG 84 HD2 0.12 0.00 -0.20 -0.04 3.22 3.10 1swqA1 ARG 84 HD3 0.14 0.00 -0.09 -0.04 3.22 3.24 1swqA1 ASN 85 H 0.01 0.27 0.13 -0.55 8.53 8.40 1swqA1 ASN 85 HA 0.04 0.22 0.95 -0.75 4.76 5.21 1swqA1 ASN 85 HB2 -0.03 0.07 -0.06 -0.04 2.88 2.81 1swqA1 ASN 85 HB3 -0.27 0.03 0.15 -0.04 2.79 2.66 1swqA1 ASN 85 HD21 0.11 -0.01 -0.00 -0.04 7.03 7.09 1swqA1 ASN 85 HD22 0.05 0.04 -0.00 -0.04 7.74 7.78 1swqA1 ALA 86 H 0.05 0.59 0.24 -0.55 8.40 8.73 1swqA1 ALA 86 HA -0.05 0.19 0.76 -0.75 4.34 4.48 1swqA1 ALA 86 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1swqA1 HIS 87 H -0.20 0.02 -0.20 -0.55 8.41 7.48 1swqA1 HIS 87 HA 0.07 -0.01 0.30 -0.75 4.63 4.24 1swqA1 HIS 87 HB2 0.03 0.16 0.03 -0.04 3.26 3.44 1swqA1 HIS 87 HB3 0.04 -0.04 0.17 -0.04 3.20 3.33 1swqA1 HIS 87 HD2 0.03 0.04 -0.11 -0.04 6.97 6.89 1swqA1 HIS 87 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 1swqA1 SER 88 H 0.16 0.08 -0.01 -0.55 8.46 8.14 1swqA1 SER 88 HA 0.10 0.21 0.79 -0.75 4.49 4.84 1swqA1 SER 88 HB2 0.11 0.02 -0.03 -0.04 3.95 4.02 1swqA1 SER 88 HB3 0.07 0.11 -0.01 -0.04 3.93 4.06 1swqA1 ALA 89 H 0.09 0.73 0.37 -0.55 8.40 9.05 1swqA1 ALA 89 HA -0.06 0.16 0.95 -0.75 4.34 4.64 1swqA1 ALA 89 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1swqA1 THR 90 H -0.16 0.57 0.36 -0.55 8.28 8.51 1swqA1 THR 90 HA -0.20 0.35 1.17 -0.75 4.39 4.96 1swqA1 THR 90 HB -0.40 -0.03 0.09 -0.04 4.32 3.94 1swqA1 THR 90 HG23 -1.53 -0.01 -0.29 -0.04 1.22 -0.65 1swqA1 THR 91 H -0.28 0.59 0.38 -0.55 8.28 8.42 1swqA1 THR 91 HA -0.17 0.28 1.30 -0.75 4.39 5.05 1swqA1 THR 91 HB -0.10 0.07 0.02 -0.04 4.32 4.27 1swqA1 THR 91 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 1swqA1 TRP 92 H -0.26 0.70 0.37 -0.55 7.97 8.24 1swqA1 TRP 92 HA -0.24 0.24 1.09 -0.75 4.62 4.96 1swqA1 TRP 92 HB2 -2.49 -0.06 0.05 -0.04 3.23 0.68 1swqA1 TRP 92 HB3 -0.98 0.03 -0.14 -0.04 3.23 2.09 1swqA1 TRP 92 HD1 0.14 0.00 -0.26 -0.04 7.22 7.06 1swqA1 TRP 92 HE1 0.07 -0.02 -0.23 -0.04 10.20 9.98 1swqA1 TRP 92 HE3 -1.00 0.12 -0.20 -0.04 7.59 6.47 1swqA1 TRP 92 HZ2 -0.31 0.01 -0.18 -0.04 7.44 6.92 1swqA1 TRP 92 HZ3 -0.31 -0.05 -0.09 -0.04 7.13 6.63 1swqA1 TRP 92 HH2 -0.36 0.02 -0.14 -0.04 7.19 6.67 1swqA1 SER 93 H -0.02 0.90 0.46 -0.55 8.46 9.26 1swqA1 SER 93 HA -0.02 0.24 1.24 -0.75 4.49 5.19 1swqA1 SER 93 HB2 -0.03 -0.04 -0.02 -0.04 3.95 3.82 1swqA1 SER 93 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.98 1swqA1 GLY 94 H 0.06 0.73 0.43 -0.55 8.43 9.11 1swqA1 GLY 94 HA2 0.07 0.05 0.67 -0.51 4.01 4.30 1swqA1 GLY 94 HA3 0.11 0.09 0.41 -0.51 4.01 4.11 1swqA1 GLN 95 H 0.11 0.53 0.31 -0.55 8.47 8.88 1swqA1 GLN 95 HA 0.13 0.31 0.70 -0.75 4.36 4.74 1swqA1 GLN 95 HB2 0.08 -0.03 -0.14 -0.04 2.15 2.03 1swqA1 GLN 95 HB3 0.08 0.01 -0.18 -0.04 2.02 1.89 1swqA1 GLN 95 HG2 0.06 -0.01 -0.16 -0.04 2.40 2.25 1swqA1 GLN 95 HG3 0.07 0.00 0.05 -0.04 2.39 2.47 1swqA1 GLN 95 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1swqA1 GLN 95 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 1swqA1 TYR 96 H 0.22 0.69 0.31 -0.55 8.29 8.96 1swqA1 TYR 96 HA 0.01 0.25 0.90 -0.75 4.56 4.97 1swqA1 TYR 96 HB2 -0.08 0.00 -0.03 -0.04 3.06 2.91 1swqA1 TYR 96 HB3 0.03 0.02 0.16 -0.04 2.98 3.15 1swqA1 TYR 96 HD2 0.03 -0.02 -0.18 -0.04 7.15 6.94 1swqA1 TYR 96 HE2 0.32 0.04 -0.18 -0.04 6.85 6.99 1swqA1 VAL 97 H -0.27 0.80 0.32 -0.55 8.24 8.54 1swqA1 VAL 97 HA -0.21 0.10 0.93 -0.75 4.13 4.20 1swqA1 VAL 97 HB -0.07 0.00 0.21 -0.04 2.12 2.22 1swqA1 VAL 97 HG13 -0.05 0.05 -0.02 -0.04 0.97 0.91 1swqA1 VAL 97 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1swqA1 GLY 98 H -0.29 0.12 0.02 -0.55 8.43 7.75 1swqA1 GLY 98 HA2 -0.26 0.13 0.63 -0.51 4.01 4.01 1swqA1 GLY 98 HA3 -0.06 0.03 0.29 -0.51 4.01 3.76 1swqA1 GLY 99 H 0.06 0.21 0.13 -0.55 8.43 8.28 1swqA1 GLY 99 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1swqA1 GLY 99 HA3 0.01 0.20 0.81 -0.51 4.01 4.53 1swqA1 ALA 100 H 0.02 0.12 0.05 -0.55 8.40 8.04 1swqA1 ALA 100 HA 0.02 0.07 0.37 -0.75 4.34 4.05 1swqA1 ALA 100 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1swqA1 GLU 101 H 0.03 0.09 -0.09 -0.55 8.60 8.08 1swqA1 GLU 101 HA 0.05 0.14 0.72 -0.75 4.29 4.44 1swqA1 GLU 101 HB2 0.04 -0.07 0.11 -0.04 2.09 2.13 1swqA1 GLU 101 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 1swqA1 GLU 101 HG2 0.06 0.03 0.00 -0.04 2.34 2.39 1swqA1 GLU 101 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 1swqA1 ALA 102 H 0.07 0.36 -0.04 -0.55 8.40 8.24 1swqA1 ALA 102 HA 0.05 0.20 0.43 -0.75 4.34 4.27 1swqA1 ALA 102 HB3 0.26 -0.01 0.09 -0.04 1.41 1.71 1swqA1 ARG 103 H 0.06 0.55 0.38 -0.55 8.46 8.90 1swqA1 ARG 103 HA 0.57 0.20 0.72 -0.75 4.34 5.07 1swqA1 ARG 103 HB2 0.21 -0.02 0.06 -0.04 1.90 2.11 1swqA1 ARG 103 HB3 0.20 0.05 -0.14 -0.04 1.80 1.87 1swqA1 ARG 103 HG2 0.07 0.12 0.04 -0.04 1.67 1.86 1swqA1 ARG 103 HG3 0.08 -0.11 -0.09 -0.04 1.67 1.51 1swqA1 ARG 103 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.14 1swqA1 ARG 103 HD3 0.10 -0.05 -0.08 -0.04 3.22 3.15 1swqA1 ILE 104 H 0.25 0.58 0.24 -0.55 8.25 8.78 1swqA1 ILE 104 HA 0.08 0.31 1.15 -0.75 4.18 4.97 1swqA1 ILE 104 HB -0.07 -0.08 0.05 -0.04 1.89 1.75 1swqA1 ILE 104 HG12 -0.13 -0.02 -0.19 -0.04 1.49 1.11 1swqA1 ILE 104 HG13 -0.64 -0.03 -0.46 -0.04 1.21 0.04 1swqA1 ILE 104 HG23 0.13 -0.01 -0.36 -0.04 0.93 0.65 1swqA1 ILE 104 HD13 -1.37 0.01 -0.22 -0.04 0.88 -0.74 1swqA1 ASN 105 H 0.12 0.56 0.28 -0.55 8.53 8.95 1swqA1 ASN 105 HA 0.18 0.14 1.00 -0.75 4.76 5.32 1swqA1 ASN 105 HB2 0.09 -0.03 0.24 -0.04 2.88 3.14 1swqA1 ASN 105 HB3 0.09 0.02 0.06 -0.04 2.79 2.91 1swqA1 ASN 105 HD21 0.05 0.02 -0.04 -0.04 7.03 7.02 1swqA1 ASN 105 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1swqA1 THR 106 H 0.26 0.70 0.38 -0.55 8.28 9.07 1swqA1 THR 106 HA 0.14 0.28 1.21 -0.75 4.39 5.27 1swqA1 THR 106 HB 0.25 0.09 -0.07 -0.04 4.32 4.55 1swqA1 THR 106 HG23 0.20 -0.03 -0.49 -0.04 1.22 0.86 1swqA1 GLN 107 H 0.07 0.70 0.49 -0.55 8.47 9.18 1swqA1 GLN 107 HA -0.03 0.19 0.96 -0.75 4.36 4.72 1swqA1 GLN 107 HB2 -0.05 -0.03 0.16 -0.04 2.15 2.20 1swqA1 GLN 107 HB3 -0.14 0.06 0.24 -0.04 2.02 2.14 1swqA1 GLN 107 HG2 0.01 -0.04 -0.11 -0.04 2.40 2.21 1swqA1 GLN 107 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 1swqA1 GLN 107 HE21 -0.09 -0.07 -0.05 -0.04 6.97 6.72 1swqA1 GLN 107 HE22 -0.17 0.32 0.16 -0.04 7.69 7.96 1swqA1 TRP 108 H -0.47 0.55 0.32 -0.55 7.97 7.83 1swqA1 TRP 108 HA -0.35 0.35 1.12 -0.75 4.62 4.99 1swqA1 TRP 108 HB2 -0.90 0.03 -0.09 -0.04 3.23 2.23 1swqA1 TRP 108 HB3 -0.88 -0.04 -0.22 -0.04 3.23 2.05 1swqA1 TRP 108 HD1 0.06 -0.03 -0.45 -0.04 7.22 6.76 1swqA1 TRP 108 HE1 -0.04 0.13 -0.31 -0.04 10.20 9.94 1swqA1 TRP 108 HE3 -0.30 0.04 -0.68 -0.04 7.59 6.60 1swqA1 TRP 108 HZ2 -0.10 0.03 -0.09 -0.04 7.44 7.24 1swqA1 TRP 108 HZ3 -0.15 -0.01 -0.31 -0.04 7.13 6.62 1swqA1 TRP 108 HH2 -0.11 0.04 -0.19 -0.04 7.19 6.89 1swqA1 LEU 109 H -0.05 0.51 0.36 -0.55 8.37 8.64 1swqA1 LEU 109 HA 0.03 0.38 1.00 -0.75 4.35 5.01 1swqA1 LEU 109 HB2 -0.06 -0.05 0.20 -0.04 1.64 1.69 1swqA1 LEU 109 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.59 1swqA1 LEU 109 HG -0.08 -0.05 -0.22 -0.04 1.64 1.24 1swqA1 LEU 109 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1swqA1 LEU 109 HD23 -0.09 0.03 0.01 -0.04 0.89 0.79 1swqA1 LEU 110 H 0.21 0.66 0.26 -0.55 8.37 8.96 1swqA1 LEU 110 HA -0.02 0.22 1.07 -0.75 4.35 4.86 1swqA1 LEU 110 HB2 -0.18 -0.04 -0.07 -0.04 1.64 1.30 1swqA1 LEU 110 HB3 0.31 -0.03 0.11 -0.04 1.64 1.99 1swqA1 LEU 110 HG 0.00 -0.00 -0.10 -0.04 1.64 1.50 1swqA1 LEU 110 HD13 -0.01 0.03 -0.25 -0.04 0.93 0.66 1swqA1 LEU 110 HD23 -0.25 -0.01 -0.10 -0.04 0.89 0.49 1swqA1 THR 111 H 0.01 0.65 0.38 -0.55 8.28 8.76 1swqA1 THR 111 HA 0.02 0.36 1.17 -0.75 4.39 5.18 1swqA1 THR 111 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 1swqA1 THR 111 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1swqA1 SER 112 H 0.02 0.68 0.37 -0.55 8.46 8.98 1swqA1 SER 112 HA 0.05 0.13 1.11 -0.75 4.49 5.03 1swqA1 SER 112 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 1swqA1 SER 112 HB3 0.04 0.13 0.02 -0.04 3.93 4.08 1swqA1 GLY 113 H 0.07 0.65 0.33 -0.55 8.43 8.94 1swqA1 GLY 113 HA2 0.02 0.02 0.65 -0.51 4.01 4.18 1swqA1 GLY 113 HA3 0.03 -0.01 0.37 -0.51 4.01 3.88 1swqA1 THR 114 H 0.00 0.23 0.22 -0.55 8.28 8.19 1swqA1 THR 114 HA -0.00 0.07 0.61 -0.75 4.39 4.32 1swqA1 THR 114 HB 0.00 -0.14 -0.07 -0.04 4.32 4.07 1swqA1 THR 114 HG23 0.01 0.13 -0.19 -0.04 1.22 1.12 1swqA1 THR 115 H -0.00 0.11 0.08 -0.55 8.28 7.92 1swqA1 THR 115 HA -0.01 0.18 0.56 -0.75 4.39 4.37 1swqA1 THR 115 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 1swqA1 THR 115 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1swqA1 GLU 116 H -0.01 0.17 0.16 -0.55 8.60 8.38 1swqA1 GLU 116 HA -0.00 0.17 0.46 -0.75 4.29 4.16 1swqA1 GLU 116 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.22 1swqA1 GLU 116 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1swqA1 GLU 116 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1swqA1 GLU 116 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1swqA1 ALA 117 H -0.00 0.07 -0.05 -0.55 8.40 7.87 1swqA1 ALA 117 HA -0.00 0.11 0.34 -0.75 4.34 4.03 1swqA1 ALA 117 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1swqA1 ASN 118 H -0.00 0.02 -0.60 -0.55 8.53 7.40 1swqA1 ASN 118 HA -0.00 0.13 0.55 -0.75 4.76 4.69 1swqA1 ASN 118 HB2 -0.00 -0.09 -0.01 -0.04 2.88 2.75 1swqA1 ASN 118 HB3 -0.00 0.08 0.05 -0.04 2.79 2.88 1swqA1 ASN 118 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1swqA1 ASN 118 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 1swqA1 ALA 119 H -0.00 0.48 -0.37 -0.55 8.40 7.96 1swqA1 ALA 119 HA -0.00 0.05 0.26 -0.75 4.34 3.89 1swqA1 ALA 119 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 1swqA1 ALA 120 H -0.00 0.15 -0.46 -0.55 8.40 7.53 1swqA1 ALA 120 HA -0.01 0.05 0.30 -0.75 4.34 3.93 1swqA1 ALA 120 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1swqA1 LYS 121 H -0.00 0.32 -0.31 -0.55 8.42 7.87 1swqA1 LYS 121 HA -0.01 0.15 0.74 -0.75 4.32 4.45 1swqA1 LYS 121 HB2 -0.00 -0.00 0.17 -0.04 1.87 1.99 1swqA1 LYS 121 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1swqA1 LYS 121 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.39 1swqA1 LYS 121 HG3 -0.00 0.17 0.01 -0.04 1.46 1.60 1swqA1 LYS 121 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1swqA1 LYS 121 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1swqA1 LYS 121 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1swqA1 LYS 121 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1swqA1 SER 122 H -0.00 0.37 -0.30 -0.55 8.46 7.98 1swqA1 SER 122 HA 0.01 0.20 0.80 -0.75 4.49 4.73 1swqA1 SER 122 HB2 0.01 0.10 0.21 -0.04 3.95 4.23 1swqA1 SER 122 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 1swqA1 THR 123 H -0.00 0.15 -0.08 -0.55 8.28 7.80 1swqA1 THR 123 HA 0.02 0.43 1.32 -0.75 4.39 5.40 1swqA1 THR 123 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1swqA1 THR 123 HG23 -0.01 -0.00 -0.24 -0.04 1.22 0.92 1swqA1 LEU 124 H 0.06 0.60 0.37 -0.55 8.37 8.85 1swqA1 LEU 124 HA -0.01 0.13 0.79 -0.75 4.35 4.50 1swqA1 LEU 124 HB2 0.24 -0.03 0.15 -0.04 1.64 1.95 1swqA1 LEU 124 HB3 0.18 0.02 -0.01 -0.04 1.64 1.79 1swqA1 LEU 124 HG 0.04 0.04 -0.07 -0.04 1.64 1.61 1swqA1 LEU 124 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1swqA1 LEU 124 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1swqA1 VAL 125 H -0.19 0.24 0.25 -0.55 8.24 7.99 1swqA1 VAL 125 HA -0.50 0.35 1.13 -0.75 4.13 4.35 1swqA1 VAL 125 HB -0.18 0.01 -0.12 -0.04 2.12 1.80 1swqA1 VAL 125 HG13 -0.18 -0.01 0.06 -0.04 0.97 0.80 1swqA1 VAL 125 HG23 -0.26 0.02 0.09 -0.04 0.95 0.75 1swqA1 GLY 126 H -1.43 0.56 0.38 -0.55 8.43 7.40 1swqA1 GLY 126 HA2 -0.64 0.11 0.47 -0.51 4.01 3.43 1swqA1 GLY 126 HA3 -1.63 0.03 0.41 -0.51 4.01 2.31 1swqA1 HIS 127 H -0.59 0.28 0.24 -0.55 8.41 7.79 1swqA1 HIS 127 HA -0.10 0.15 0.91 -0.75 4.63 4.83 1swqA1 HIS 127 HB2 0.00 0.11 0.18 -0.04 3.26 3.52 1swqA1 HIS 127 HB3 -0.13 0.02 0.03 -0.04 3.20 3.08 1swqA1 HIS 127 HD2 -0.14 -0.01 -0.06 -0.04 6.97 6.72 1swqA1 HIS 127 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 1swqA1 ASP 128 H 0.34 0.65 0.26 -0.55 8.40 9.10 1swqA1 ASP 128 HA 0.15 0.10 0.77 -0.75 4.63 4.89 1swqA1 ASP 128 HB2 0.65 -0.02 -0.10 -0.04 2.71 3.20 1swqA1 ASP 128 HB3 -0.21 0.02 -0.22 -0.04 2.70 2.25 1swqA1 THR 129 H -0.00 0.12 0.20 -0.55 8.28 8.05 1swqA1 THR 129 HA 0.15 0.31 1.08 -0.75 4.39 5.17 1swqA1 THR 129 HB 0.08 -0.04 0.15 -0.04 4.32 4.46 1swqA1 THR 129 HG23 0.14 0.03 -0.05 -0.04 1.22 1.29 1swqA1 PHE 130 H 0.35 0.69 0.32 -0.55 8.34 9.14 1swqA1 PHE 130 HA 0.29 0.40 0.93 -0.75 4.62 5.49 1swqA1 PHE 130 HB2 0.04 -0.05 0.06 -0.04 3.15 3.16 1swqA1 PHE 130 HB3 0.40 0.02 -0.12 -0.04 3.06 3.32 1swqA1 PHE 130 HD2 0.20 0.09 -0.34 -0.04 7.28 7.19 1swqA1 PHE 130 HE2 0.14 -0.00 -0.27 -0.04 7.38 7.20 1swqA1 PHE 130 HZ 0.01 -0.01 -0.23 -0.04 7.32 7.06 1swqA1 THR 131 H 0.57 0.53 0.40 -0.55 8.28 9.23 1swqA1 THR 131 HA 0.48 0.27 0.77 -0.75 4.39 5.15 1swqA1 THR 131 HB 0.25 0.03 -0.05 -0.04 4.32 4.51 1swqA1 THR 131 HG23 0.15 0.03 0.02 -0.04 1.22 1.37 1swqA1 LYS 132 H 0.01 0.24 0.20 -0.55 8.42 8.31 1swqA1 LYS 132 HA -0.26 0.24 0.77 -0.75 4.32 4.33 1swqA1 LYS 132 HB2 -0.25 -0.03 0.17 -0.04 1.87 1.73 1swqA1 LYS 132 HB3 -0.31 -0.01 0.21 -0.04 1.79 1.64 1swqA1 LYS 132 HG2 -1.83 0.06 -0.05 -0.04 1.46 -0.40 1swqA1 LYS 132 HG3 -1.18 -0.02 -0.01 -0.04 1.46 0.21 1swqA1 LYS 132 HD2 -0.44 -0.03 0.05 -0.04 1.69 1.23 1swqA1 LYS 132 HD3 -0.54 -0.07 0.10 -0.04 1.68 1.13 1swqA1 LYS 132 HE2 -0.79 -0.19 -0.03 -0.04 2.99 1.93 1swqA1 LYS 132 HE3 -2.13 -0.05 -0.17 -0.04 2.99 0.60 1swqA1 VAL 133 H 0.10 0.05 -0.21 -0.55 8.24 7.62 1swqA1 VAL 133 HA -0.00 0.18 0.98 -0.75 4.13 4.53 1swqA1 VAL 133 HB -0.01 0.02 -0.03 -0.04 2.12 2.06 1swqA1 VAL 133 HG13 0.03 -0.02 0.01 -0.04 0.97 0.94 1swqA1 VAL 133 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 1swqA1 LYS 134 H -0.27 0.11 0.09 -0.55 8.42 7.80 1swqA1 LYS 134 HA -0.43 0.11 0.38 -0.75 4.32 3.62 1swqA1 LYS 134 HB2 -1.50 -0.01 0.02 -0.04 1.87 0.33 1swqA1 LYS 134 HB3 -0.42 -0.05 0.09 -0.04 1.79 1.37 1swqA1 LYS 134 HG2 -0.24 0.19 -0.24 -0.04 1.46 1.14 1swqA1 LYS 134 HG3 -0.45 -0.01 -0.02 -0.04 1.46 0.93 1swqA1 LYS 134 HD2 -0.47 -0.04 -0.05 -0.04 1.69 1.10 1swqA1 LYS 134 HD3 -0.21 -0.04 -0.05 -0.04 1.68 1.34 1swqA1 LYS 134 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1swqA1 LYS 134 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.93 1swqA1 PRO 135 HA -0.04 0.18 0.51 -0.51 4.44 4.59 1swqA1 PRO 135 HB2 0.01 0.01 0.04 -0.04 2.28 2.31 1swqA1 PRO 135 HB3 0.02 0.04 -0.07 -0.04 2.02 1.96 1swqA1 PRO 135 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 1swqA1 PRO 135 HG3 0.06 0.07 -0.03 -0.04 2.03 2.09 1swqA1 PRO 135 HD2 -0.02 0.05 0.10 -0.04 3.68 3.77 1swqA1 PRO 135 HD3 0.02 0.16 0.18 -0.04 3.65 3.97