============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 10 0.900 10.689 7.845 4.163 -99.200 -91.000 TYR 26 0.840 -5.380 11.231 9.239 -99.200 -91.000 TYR 29 0.840 2.625 1.540 7.564 -99.200 -91.000 TYR 43 0.840 -12.281 -8.745 3.099 -99.200 -91.000 HIS 46 0.900 -15.142 -9.006 7.625 -99.200 -91.000 TYR 59 0.840 -8.376 -11.679 2.147 -99.200 -91.000 PHE 65 1.000 -9.021 -4.742 -3.906 -99.200 -91.000 PHE 67 1.000 -13.434 -2.254 4.618 -99.200 -91.000 TYR 79 0.840 9.160 12.843 0.647 -99.200 -91.000 TYR 86 0.840 0.417 16.328 -0.342 -99.200 -91.000 TYR 89 0.840 -0.756 8.566 -6.489 -99.200 -91.000 TRP 93 1.040 -1.182 4.339 -6.844 -99.200 -91.000 TRP6 93 1.020 -0.273 3.694 -4.778 -99.200 -91.000 TYR 99 0.840 -4.461 -8.117 -8.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wwqA9 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.61 1wwqA9 GLY 1 HA3 -0.00 -0.16 0.21 -0.51 4.01 3.54 1wwqA9 SER 2 H -0.01 -0.09 0.10 -0.55 8.46 7.91 1wwqA9 SER 2 HA -0.01 0.27 1.04 -0.75 4.49 5.04 1wwqA9 SER 2 HB2 -0.01 0.08 0.02 -0.04 3.95 4.00 1wwqA9 SER 2 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1wwqA9 GLU 3 H -0.01 -0.09 0.11 -0.55 8.60 8.07 1wwqA9 GLU 3 HA -0.01 -0.10 0.39 -0.75 4.29 3.82 1wwqA9 GLU 3 HB2 -0.00 0.21 -0.40 -0.04 2.09 1.85 1wwqA9 GLU 3 HB3 -0.00 0.03 -0.08 -0.04 1.99 1.90 1wwqA9 GLU 3 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.27 1wwqA9 GLU 3 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21 1wwqA9 GLY 4 H -0.01 -0.02 0.07 -0.55 8.43 7.93 1wwqA9 GLY 4 HA2 -0.01 0.19 0.61 -0.51 4.01 4.29 1wwqA9 GLY 4 HA3 -0.01 -0.11 0.41 -0.51 4.01 3.80 1wwqA9 ALA 5 H -0.01 -0.03 0.13 -0.55 8.40 7.95 1wwqA9 ALA 5 HA -0.00 -0.05 0.36 -0.75 4.34 3.90 1wwqA9 ALA 5 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30 1wwqA9 ALA 6 H 0.00 -0.04 0.12 -0.55 8.40 7.94 1wwqA9 ALA 6 HA 0.00 -0.09 0.38 -0.75 4.34 3.88 1wwqA9 ALA 6 HB3 -0.00 0.08 -0.02 -0.04 1.41 1.42 1wwqA9 THR 7 H 0.01 0.01 0.12 -0.55 8.28 7.87 1wwqA9 THR 7 HA 0.05 0.03 0.29 -0.75 4.39 4.00 1wwqA9 THR 7 HB 0.03 0.00 0.12 -0.04 4.32 4.43 1wwqA9 THR 7 HG23 0.03 0.03 -0.11 -0.04 1.22 1.12 1wwqA9 MET 8 H 0.03 0.08 0.05 -0.55 8.47 8.08 1wwqA9 MET 8 HA -0.02 0.31 0.91 -0.75 4.52 4.96 1wwqA9 MET 8 HB2 -0.09 -0.08 0.07 -0.04 2.15 2.00 1wwqA9 MET 8 HB3 -0.10 0.04 0.22 -0.04 2.03 2.15 1wwqA9 MET 8 HG2 -0.02 0.23 -0.09 -0.04 2.63 2.70 1wwqA9 MET 8 HG3 -0.03 -0.06 -0.07 -0.04 2.56 2.36 1wwqA9 MET 8 HE3 -0.03 0.01 0.04 -0.04 2.10 2.07 1wwqA9 SER 9 H 0.05 -0.02 -0.28 -0.55 8.46 7.66 1wwqA9 SER 9 HA 0.08 -0.06 0.25 -0.75 4.49 4.01 1wwqA9 SER 9 HB2 0.00 -0.01 -0.12 -0.04 3.95 3.78 1wwqA9 SER 9 HB3 -0.02 0.25 -0.26 -0.04 3.93 3.85 1wwqA9 HIS 10 H 0.19 0.30 0.20 -0.55 8.41 8.55 1wwqA9 HIS 10 HA -0.07 0.23 0.97 -0.75 4.63 5.00 1wwqA9 HIS 10 HB2 0.04 0.07 0.38 -0.04 3.26 3.70 1wwqA9 HIS 10 HB3 0.00 -0.04 0.09 -0.04 3.20 3.21 1wwqA9 HIS 10 HD2 -0.04 -0.16 -0.35 -0.04 6.97 6.38 1wwqA9 HIS 10 HE1 -0.12 -0.01 -0.01 -0.04 7.75 7.57 1wwqA9 THR 11 H 0.23 0.29 0.15 -0.55 8.28 8.40 1wwqA9 THR 11 HA 0.14 0.36 0.94 -0.75 4.39 5.08 1wwqA9 THR 11 HB 0.20 -0.07 0.02 -0.04 4.32 4.42 1wwqA9 THR 11 HG23 0.14 0.02 -0.09 -0.04 1.22 1.24 1wwqA9 ILE 12 H 0.09 0.37 0.32 -0.55 8.25 8.48 1wwqA9 ILE 12 HA 0.15 0.35 1.02 -0.75 4.18 4.94 1wwqA9 ILE 12 HB 0.05 -0.09 0.15 -0.04 1.89 1.96 1wwqA9 ILE 12 HG12 0.03 0.07 -0.09 -0.04 1.49 1.46 1wwqA9 ILE 12 HG13 0.07 -0.04 -0.27 -0.04 1.21 0.93 1wwqA9 ILE 12 HG23 0.11 0.01 -0.09 -0.04 0.93 0.92 1wwqA9 ILE 12 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.73 1wwqA9 LEU 13 H 0.20 0.34 0.19 -0.55 8.37 8.56 1wwqA9 LEU 13 HA 0.12 0.20 1.09 -0.75 4.35 5.00 1wwqA9 LEU 13 HB2 0.16 -0.09 -0.11 -0.04 1.64 1.56 1wwqA9 LEU 13 HB3 0.25 -0.05 0.07 -0.04 1.64 1.88 1wwqA9 LEU 13 HG 0.07 0.22 0.03 -0.04 1.64 1.91 1wwqA9 LEU 13 HD13 0.11 0.04 -0.23 -0.04 0.93 0.81 1wwqA9 LEU 13 HD23 0.11 -0.02 0.10 -0.04 0.89 1.04 1wwqA9 LEU 14 H 0.07 0.30 0.26 -0.55 8.37 8.45 1wwqA9 LEU 14 HA -0.08 0.32 1.07 -0.75 4.35 4.90 1wwqA9 LEU 14 HB2 -0.26 0.02 0.08 -0.04 1.64 1.44 1wwqA9 LEU 14 HB3 -0.49 0.08 0.07 -0.04 1.64 1.26 1wwqA9 LEU 14 HG 0.19 0.03 -0.13 -0.04 1.64 1.70 1wwqA9 LEU 14 HD13 0.22 0.04 -0.49 -0.04 0.93 0.66 1wwqA9 LEU 14 HD23 0.05 0.01 -0.08 -0.04 0.89 0.84 1wwqA9 VAL 15 H -0.22 0.45 0.27 -0.55 8.24 8.20 1wwqA9 VAL 15 HA -0.01 0.02 0.75 -0.75 4.13 4.13 1wwqA9 VAL 15 HB -0.01 0.00 -0.10 -0.04 2.12 1.98 1wwqA9 VAL 15 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1wwqA9 VAL 15 HG23 0.07 0.04 0.01 -0.04 0.95 1.03 1wwqA9 GLN 16 H -0.03 0.10 0.01 -0.55 8.47 8.01 1wwqA9 GLN 16 HA -0.04 0.37 1.04 -0.75 4.36 4.98 1wwqA9 GLN 16 HB2 -0.04 -0.00 -0.03 -0.04 2.15 2.04 1wwqA9 GLN 16 HB3 -0.02 0.17 0.22 -0.04 2.02 2.35 1wwqA9 GLN 16 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 1wwqA9 GLN 16 HG3 -0.01 0.08 -0.13 -0.04 2.39 2.29 1wwqA9 GLN 16 HE21 -0.00 -0.01 -0.14 -0.04 6.97 6.78 1wwqA9 GLN 16 HE22 -0.00 -0.11 -0.03 -0.04 7.69 7.51 1wwqA9 PRO 17 HA -0.02 -0.03 0.66 -0.51 4.44 4.54 1wwqA9 PRO 17 HB2 0.03 0.06 -0.03 -0.04 2.28 2.30 1wwqA9 PRO 17 HB3 0.06 0.03 0.04 -0.04 2.02 2.10 1wwqA9 PRO 17 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1wwqA9 PRO 17 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 1wwqA9 PRO 17 HD2 -0.01 0.19 0.22 -0.04 3.68 4.04 1wwqA9 PRO 17 HD3 -0.00 0.20 -0.11 -0.04 3.65 3.69 1wwqA9 THR 18 H 0.00 0.09 0.00 -0.55 8.28 7.83 1wwqA9 THR 18 HA -0.00 0.32 0.85 -0.75 4.39 4.80 1wwqA9 THR 18 HB 0.01 -0.08 0.20 -0.04 4.32 4.41 1wwqA9 THR 18 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1wwqA9 LYS 19 H 0.00 -0.03 0.19 -0.55 8.42 8.03 1wwqA9 LYS 19 HA 0.00 0.28 0.89 -0.75 4.32 4.74 1wwqA9 LYS 19 HB2 0.00 0.07 -0.01 -0.04 1.87 1.89 1wwqA9 LYS 19 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 1wwqA9 LYS 19 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1wwqA9 LYS 19 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1wwqA9 LYS 19 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1wwqA9 LYS 19 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1wwqA9 LYS 19 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 1wwqA9 LYS 19 HE3 0.01 0.08 0.02 -0.04 2.99 3.05 1wwqA9 ARG 20 H 0.01 -0.12 0.14 -0.55 8.46 7.94 1wwqA9 ARG 20 HA 0.01 0.15 0.39 -0.75 4.34 4.14 1wwqA9 ARG 20 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1wwqA9 ARG 20 HB3 0.01 -0.03 0.10 -0.04 1.80 1.85 1wwqA9 ARG 20 HG2 0.01 -0.07 0.12 -0.04 1.67 1.68 1wwqA9 ARG 20 HG3 0.01 0.04 0.07 -0.04 1.67 1.74 1wwqA9 ARG 20 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 1wwqA9 ARG 20 HD3 0.01 0.06 0.08 -0.04 3.22 3.33 1wwqA9 PRO 21 HA 0.03 0.21 0.42 -0.51 4.44 4.59 1wwqA9 PRO 21 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 1wwqA9 PRO 21 HB3 0.03 0.07 0.09 -0.04 2.02 2.18 1wwqA9 PRO 21 HG2 0.02 0.03 0.03 -0.04 2.03 2.08 1wwqA9 PRO 21 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1wwqA9 PRO 21 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1wwqA9 PRO 21 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 1wwqA9 GLU 22 H 0.02 0.02 -0.46 -0.55 8.60 7.63 1wwqA9 GLU 22 HA 0.02 0.09 0.31 -0.75 4.29 3.96 1wwqA9 GLU 22 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.98 1wwqA9 GLU 22 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1wwqA9 GLU 22 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1wwqA9 GLU 22 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1wwqA9 GLY 23 H 0.01 0.21 -0.86 -0.55 8.43 7.24 1wwqA9 GLY 23 HA2 -0.00 0.17 0.81 -0.51 4.01 4.48 1wwqA9 GLY 23 HA3 -0.01 -0.07 0.30 -0.51 4.01 3.73 1wwqA9 ARG 24 H 0.01 0.27 -0.25 -0.55 8.46 7.94 1wwqA9 ARG 24 HA -0.14 0.24 1.05 -0.75 4.34 4.73 1wwqA9 ARG 24 HB2 0.12 0.04 0.21 -0.04 1.90 2.23 1wwqA9 ARG 24 HB3 0.30 -0.05 0.12 -0.04 1.80 2.13 1wwqA9 ARG 24 HG2 0.04 -0.08 -0.17 -0.04 1.67 1.42 1wwqA9 ARG 24 HG3 0.08 -0.07 0.06 -0.04 1.67 1.70 1wwqA9 ARG 24 HD2 0.13 -0.02 0.01 -0.04 3.22 3.29 1wwqA9 ARG 24 HD3 0.02 0.14 -0.10 -0.04 3.22 3.23 1wwqA9 THR 25 H -0.28 0.32 0.00 -0.55 8.28 7.78 1wwqA9 THR 25 HA 0.08 0.18 1.00 -0.75 4.39 4.90 1wwqA9 THR 25 HB -0.00 0.01 -0.06 -0.04 4.32 4.22 1wwqA9 THR 25 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 1wwqA9 TYR 26 H 0.29 0.24 0.23 -0.55 8.29 8.50 1wwqA9 TYR 26 HA 0.06 0.30 1.06 -0.75 4.56 5.22 1wwqA9 TYR 26 HB2 0.01 0.00 -0.05 -0.04 3.06 2.98 1wwqA9 TYR 26 HB3 0.03 -0.03 0.02 -0.04 2.98 2.96 1wwqA9 TYR 26 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 1wwqA9 TYR 26 HE2 0.00 0.12 -0.17 -0.04 6.85 6.76 1wwqA9 ALA 27 H 0.20 0.30 0.38 -0.55 8.40 8.74 1wwqA9 ALA 27 HA 0.06 0.20 0.85 -0.75 4.34 4.69 1wwqA9 ALA 27 HB3 0.15 -0.01 0.03 -0.04 1.41 1.55 1wwqA9 ASP 28 H -0.18 0.26 0.18 -0.55 8.40 8.11 1wwqA9 ASP 28 HA 0.10 0.32 1.00 -0.75 4.63 5.30 1wwqA9 ASP 28 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.69 1wwqA9 ASP 28 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 1wwqA9 TYR 29 H 0.25 0.57 0.34 -0.55 8.29 8.89 1wwqA9 TYR 29 HA 0.04 0.25 0.95 -0.75 4.56 5.06 1wwqA9 TYR 29 HB2 0.08 0.08 0.06 -0.04 3.06 3.23 1wwqA9 TYR 29 HB3 0.05 -0.18 0.14 -0.04 2.98 2.95 1wwqA9 TYR 29 HD2 0.06 -0.03 -0.12 -0.04 7.15 7.01 1wwqA9 TYR 29 HE2 0.06 0.03 -0.06 -0.04 6.85 6.83 1wwqA9 GLU 30 H 0.17 0.06 0.24 -0.55 8.60 8.52 1wwqA9 GLU 30 HA -0.14 0.20 1.02 -0.75 4.29 4.62 1wwqA9 GLU 30 HB2 -0.24 0.05 0.04 -0.04 2.09 1.91 1wwqA9 GLU 30 HB3 -0.12 0.03 0.03 -0.04 1.99 1.90 1wwqA9 GLU 30 HG2 0.04 -0.00 0.15 -0.04 2.34 2.49 1wwqA9 GLU 30 HG3 0.02 -0.10 0.13 -0.04 2.34 2.34 1wwqA9 SER 31 H 0.09 -0.04 0.20 -0.55 8.46 8.17 1wwqA9 SER 31 HA 0.03 0.33 0.92 -0.75 4.49 5.02 1wwqA9 SER 31 HB2 0.04 0.05 0.13 -0.04 3.95 4.12 1wwqA9 SER 31 HB3 0.04 -0.22 0.04 -0.04 3.93 3.76 1wwqA9 VAL 32 H 0.08 0.20 0.19 -0.55 8.24 8.16 1wwqA9 VAL 32 HA 0.14 0.20 0.68 -0.75 4.13 4.40 1wwqA9 VAL 32 HB 0.14 -0.00 0.19 -0.04 2.12 2.40 1wwqA9 VAL 32 HG13 0.29 0.01 -0.11 -0.04 0.97 1.12 1wwqA9 VAL 32 HG23 0.23 0.04 -0.02 -0.04 0.95 1.15 1wwqA9 ASN 33 H 0.05 0.15 0.12 -0.55 8.53 8.30 1wwqA9 ASN 33 HA 0.02 0.09 0.30 -0.75 4.76 4.41 1wwqA9 ASN 33 HB2 0.01 0.12 0.06 -0.04 2.88 3.03 1wwqA9 ASN 33 HB3 0.02 0.04 0.13 -0.04 2.79 2.94 1wwqA9 ASN 33 HD21 0.00 0.06 -0.29 -0.04 7.03 6.77 1wwqA9 ASN 33 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 1wwqA9 GLU 34 H -0.00 -0.06 -0.67 -0.55 8.60 7.32 1wwqA9 GLU 34 HA -0.07 0.16 0.42 -0.75 4.29 4.04 1wwqA9 GLU 34 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.04 1wwqA9 GLU 34 HB3 0.07 0.10 0.02 -0.04 1.99 2.13 1wwqA9 GLU 34 HG2 0.03 -0.14 -0.04 -0.04 2.34 2.15 1wwqA9 GLU 34 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 1wwqA9 CYS 35 H -0.13 0.19 -0.26 -0.55 8.50 7.75 1wwqA9 CYS 35 HA -0.74 0.03 0.28 -0.75 4.58 3.39 1wwqA9 CYS 35 HB2 0.03 -0.01 0.07 -0.04 2.97 3.03 1wwqA9 CYS 35 HB3 0.07 0.12 0.19 -0.04 2.97 3.31 1wwqA9 MET 36 H -0.02 0.39 -0.32 -0.55 8.47 7.96 1wwqA9 MET 36 HA 0.06 0.03 0.36 -0.75 4.52 4.22 1wwqA9 MET 36 HB2 0.01 0.22 0.07 -0.04 2.15 2.41 1wwqA9 MET 36 HB3 0.04 -0.05 -0.03 -0.04 2.03 1.95 1wwqA9 MET 36 HG2 0.01 -0.12 -0.05 -0.04 2.63 2.44 1wwqA9 MET 36 HG3 0.11 0.00 0.01 -0.04 2.56 2.64 1wwqA9 MET 36 HE3 0.39 0.00 -0.07 -0.04 2.10 2.37 1wwqA9 GLU 37 H -0.08 0.33 -0.24 -0.55 8.60 8.07 1wwqA9 GLU 37 HA 0.01 -0.02 0.30 -0.75 4.29 3.83 1wwqA9 GLU 37 HB2 -0.08 0.06 0.25 -0.04 2.09 2.28 1wwqA9 GLU 37 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 1wwqA9 GLU 37 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1wwqA9 GLU 37 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1wwqA9 GLY 38 H -0.13 0.35 -0.29 -0.55 8.43 7.81 1wwqA9 GLY 38 HA2 0.10 0.01 0.30 -0.51 4.01 3.91 1wwqA9 GLY 38 HA3 0.09 0.05 0.22 -0.51 4.01 3.87 1wwqA9 VAL 39 H 0.05 0.33 -0.28 -0.55 8.24 7.79 1wwqA9 VAL 39 HA 0.13 0.04 0.42 -0.75 4.13 3.97 1wwqA9 VAL 39 HB 0.11 0.08 0.25 -0.04 2.12 2.51 1wwqA9 VAL 39 HG13 0.17 -0.03 -0.11 -0.04 0.97 0.96 1wwqA9 VAL 39 HG23 0.11 0.01 0.03 -0.04 0.95 1.06 1wwqA9 CYS 40 H 0.09 0.36 0.02 -0.55 8.50 8.42 1wwqA9 CYS 40 HA 0.11 -0.07 0.27 -0.75 4.58 4.14 1wwqA9 CYS 40 HB2 0.07 -0.02 0.01 -0.04 2.97 2.99 1wwqA9 CYS 40 HB3 0.09 0.09 -0.02 -0.04 2.97 3.08 1wwqA9 LYS 41 H 0.08 0.81 -0.29 -0.55 8.42 8.46 1wwqA9 LYS 41 HA 0.07 -0.08 0.28 -0.75 4.32 3.83 1wwqA9 LYS 41 HB2 0.08 0.31 0.08 -0.04 1.87 2.30 1wwqA9 LYS 41 HB3 0.06 -0.08 -0.02 -0.04 1.79 1.71 1wwqA9 LYS 41 HG2 0.06 0.06 -0.01 -0.04 1.46 1.54 1wwqA9 LYS 41 HG3 0.07 -0.10 -0.22 -0.04 1.46 1.17 1wwqA9 LYS 41 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.66 1wwqA9 LYS 41 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.64 1wwqA9 LYS 41 HE2 0.04 0.02 -0.04 -0.04 2.99 2.98 1wwqA9 LYS 41 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.89 1wwqA9 MET 42 H 0.10 0.62 -0.24 -0.55 8.47 8.40 1wwqA9 MET 42 HA 0.02 -0.05 0.33 -0.75 4.52 4.06 1wwqA9 MET 42 HB2 0.22 0.02 0.16 -0.04 2.15 2.51 1wwqA9 MET 42 HB3 0.08 -0.10 0.01 -0.04 2.03 1.97 1wwqA9 MET 42 HG2 0.12 -0.06 0.09 -0.04 2.63 2.74 1wwqA9 MET 42 HG3 0.16 0.18 0.27 -0.04 2.56 3.14 1wwqA9 MET 42 HE3 0.20 -0.03 0.01 -0.04 2.10 2.24 1wwqA9 TYR 43 H 0.13 0.21 -0.03 -0.55 8.29 8.04 1wwqA9 TYR 43 HA -0.27 -0.00 0.38 -0.75 4.56 3.91 1wwqA9 TYR 43 HB2 -0.10 -0.02 0.13 -0.04 3.06 3.03 1wwqA9 TYR 43 HB3 -0.28 0.01 0.05 -0.04 2.98 2.71 1wwqA9 TYR 43 HD2 -0.87 -0.00 -0.07 -0.04 7.15 6.18 1wwqA9 TYR 43 HE2 -0.27 -0.03 -0.09 -0.04 6.85 6.41 1wwqA9 GLU 44 H 0.07 0.43 -0.17 -0.55 8.60 8.38 1wwqA9 GLU 44 HA 0.00 -0.06 0.25 -0.75 4.29 3.72 1wwqA9 GLU 44 HB2 0.05 0.15 0.16 -0.04 2.09 2.42 1wwqA9 GLU 44 HB3 0.04 -0.00 -0.04 -0.04 1.99 1.95 1wwqA9 GLU 44 HG2 0.12 0.01 -0.12 -0.04 2.34 2.31 1wwqA9 GLU 44 HG3 0.26 -0.03 -0.08 -0.04 2.34 2.45 1wwqA9 GLU 45 H -0.02 0.64 -0.03 -0.55 8.60 8.64 1wwqA9 GLU 45 HA -0.04 -0.02 0.37 -0.75 4.29 3.84 1wwqA9 GLU 45 HB2 -0.04 0.06 0.15 -0.04 2.09 2.22 1wwqA9 GLU 45 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.90 1wwqA9 GLU 45 HG2 -0.00 0.32 -0.05 -0.04 2.34 2.57 1wwqA9 GLU 45 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.22 1wwqA9 HIS 46 H -0.07 0.40 -0.02 -0.55 8.41 8.17 1wwqA9 HIS 46 HA -0.16 -0.06 0.33 -0.75 4.63 3.99 1wwqA9 HIS 46 HB2 -0.25 -0.07 0.12 -0.04 3.26 3.01 1wwqA9 HIS 46 HB3 -0.39 0.14 0.18 -0.04 3.20 3.09 1wwqA9 HIS 46 HD2 -0.16 -0.03 0.05 -0.04 6.97 6.80 1wwqA9 HIS 46 HE1 -0.29 -0.04 -0.06 -0.04 7.75 7.31 1wwqA9 LEU 47 H -0.31 0.59 -0.60 -0.55 8.37 7.50 1wwqA9 LEU 47 HA -0.54 -0.03 0.63 -0.75 4.35 3.66 1wwqA9 LEU 47 HB2 -0.30 0.18 0.13 -0.04 1.64 1.61 1wwqA9 LEU 47 HB3 -0.14 -0.09 -0.03 -0.04 1.64 1.33 1wwqA9 LEU 47 HG -0.30 -0.03 -0.02 -0.04 1.64 1.25 1wwqA9 LEU 47 HD13 -1.05 0.03 -0.15 -0.04 0.93 -0.28 1wwqA9 LEU 47 HD23 -0.24 -0.03 -0.16 -0.04 0.89 0.42 1wwqA9 LYS 48 H -0.13 0.73 0.28 -0.55 8.42 8.75 1wwqA9 LYS 48 HA -0.06 0.12 0.38 -0.75 4.32 4.01 1wwqA9 LYS 48 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 1wwqA9 LYS 48 HB3 -0.05 -0.09 0.08 -0.04 1.79 1.70 1wwqA9 LYS 48 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1wwqA9 LYS 48 HG3 -0.03 0.16 0.06 -0.04 1.46 1.61 1wwqA9 LYS 48 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.50 1wwqA9 LYS 48 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1wwqA9 LYS 48 HE2 -0.00 0.10 -0.10 -0.04 2.99 2.95 1wwqA9 LYS 48 HE3 0.00 -0.09 -0.18 -0.04 2.99 2.68 1wwqA9 ARG 49 H -0.10 0.34 -0.18 -0.55 8.46 7.98 1wwqA9 ARG 49 HA -0.06 -0.02 0.24 -0.75 4.34 3.75 1wwqA9 ARG 49 HB2 -0.06 -0.04 -0.06 -0.04 1.90 1.70 1wwqA9 ARG 49 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.66 1wwqA9 ARG 49 HG2 -0.08 -0.10 -0.06 -0.04 1.67 1.39 1wwqA9 ARG 49 HG3 -0.17 0.03 -0.20 -0.04 1.67 1.29 1wwqA9 ARG 49 HD2 -0.19 0.21 0.10 -0.04 3.22 3.31 1wwqA9 ARG 49 HD3 -0.07 -0.08 -0.10 -0.04 3.22 2.93 1wwqA9 MET 50 H -0.19 0.23 -0.41 -0.55 8.47 7.55 1wwqA9 MET 50 HA -0.10 -0.05 0.48 -0.75 4.52 4.10 1wwqA9 MET 50 HB2 -0.26 0.12 0.28 -0.04 2.15 2.24 1wwqA9 MET 50 HB3 -0.15 -0.14 0.07 -0.04 2.03 1.76 1wwqA9 MET 50 HG2 -0.17 -0.09 0.05 -0.04 2.63 2.38 1wwqA9 MET 50 HG3 -0.50 0.34 0.20 -0.04 2.56 2.56 1wwqA9 MET 50 HE3 -0.18 -0.01 0.01 -0.04 2.10 1.88 1wwqA9 ASN 51 H -0.10 0.90 -0.04 -0.55 8.53 8.75 1wwqA9 ASN 51 HA -0.05 0.12 1.03 -0.75 4.76 5.12 1wwqA9 ASN 51 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.88 1wwqA9 ASN 51 HB3 -0.03 -0.18 0.03 -0.04 2.79 2.56 1wwqA9 ASN 51 HD21 -0.13 0.52 0.02 -0.04 7.03 7.39 1wwqA9 ASN 51 HD22 -0.12 -0.07 -0.06 -0.04 7.74 7.45 1wwqA9 PRO 52 HA -0.03 0.21 0.52 -0.51 4.44 4.64 1wwqA9 PRO 52 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.21 1wwqA9 PRO 52 HB3 -0.02 0.06 0.06 -0.04 2.02 2.07 1wwqA9 PRO 52 HG2 -0.02 -0.09 0.13 -0.04 2.03 2.01 1wwqA9 PRO 52 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 1wwqA9 PRO 52 HD2 -0.03 -0.05 0.24 -0.04 3.68 3.80 1wwqA9 PRO 52 HD3 -0.04 0.41 -0.01 -0.04 3.65 3.98 1wwqA9 ASN 53 H -0.02 0.12 0.06 -0.55 8.53 8.15 1wwqA9 ASN 53 HA -0.01 0.05 0.27 -0.75 4.76 4.32 1wwqA9 ASN 53 HB2 -0.01 -0.00 0.02 -0.04 2.88 2.84 1wwqA9 ASN 53 HB3 -0.01 -0.00 0.11 -0.04 2.79 2.84 1wwqA9 ASN 53 HD21 -0.02 0.02 0.09 -0.04 7.03 7.08 1wwqA9 ASN 53 HD22 -0.02 0.03 0.03 -0.04 7.74 7.75 1wwqA9 SER 54 H -0.02 -0.03 -0.68 -0.55 8.46 7.18 1wwqA9 SER 54 HA -0.01 -0.05 0.25 -0.75 4.49 3.92 1wwqA9 SER 54 HB2 -0.02 0.35 -0.09 -0.04 3.95 4.14 1wwqA9 SER 54 HB3 -0.00 -0.06 -0.01 -0.04 3.93 3.81 1wwqA9 PRO 55 HA -0.01 0.18 0.60 -0.51 4.44 4.70 1wwqA9 PRO 55 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 1wwqA9 PRO 55 HB3 -0.01 0.04 0.15 -0.04 2.02 2.16 1wwqA9 PRO 55 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.04 1wwqA9 PRO 55 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1wwqA9 PRO 55 HD2 -0.01 -0.08 0.18 -0.04 3.68 3.73 1wwqA9 PRO 55 HD3 -0.01 0.18 -0.02 -0.04 3.65 3.75 1wwqA9 SER 56 H -0.01 0.05 0.05 -0.55 8.46 8.00 1wwqA9 SER 56 HA -0.00 0.24 0.92 -0.75 4.49 4.89 1wwqA9 SER 56 HB2 -0.03 0.00 0.04 -0.04 3.95 3.92 1wwqA9 SER 56 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.99 1wwqA9 ILE 57 H -0.00 -0.11 -0.24 -0.55 8.25 7.35 1wwqA9 ILE 57 HA 0.02 0.02 0.25 -0.75 4.18 3.72 1wwqA9 ILE 57 HB 0.09 0.24 -0.12 -0.04 1.89 2.05 1wwqA9 ILE 57 HG12 0.02 0.09 -0.26 -0.04 1.49 1.29 1wwqA9 ILE 57 HG13 0.04 0.01 -0.34 -0.04 1.21 0.88 1wwqA9 ILE 57 HG23 0.26 -0.02 -0.07 -0.04 0.93 1.06 1wwqA9 ILE 57 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 1wwqA9 THR 58 H 0.11 0.23 0.05 -0.55 8.28 8.12 1wwqA9 THR 58 HA -0.27 0.06 0.44 -0.75 4.39 3.87 1wwqA9 THR 58 HB -0.05 0.05 -0.54 -0.04 4.32 3.74 1wwqA9 THR 58 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1wwqA9 TYR 59 H -0.46 0.32 0.15 -0.55 8.29 7.75 1wwqA9 TYR 59 HA 0.02 0.13 0.42 -0.75 4.56 4.37 1wwqA9 TYR 59 HB2 0.17 -0.09 0.04 -0.04 3.06 3.14 1wwqA9 TYR 59 HB3 0.08 0.23 -0.11 -0.04 2.98 3.14 1wwqA9 TYR 59 HD2 -0.00 0.01 -0.58 -0.04 7.15 6.53 1wwqA9 TYR 59 HE2 -0.05 0.01 -0.18 -0.04 6.85 6.60 1wwqA9 ASP 60 H 0.23 0.20 0.13 -0.55 8.40 8.40 1wwqA9 ASP 60 HA 0.02 0.21 0.71 -0.75 4.63 4.82 1wwqA9 ASP 60 HB2 0.08 -0.02 0.22 -0.04 2.71 2.96 1wwqA9 ASP 60 HB3 0.05 -0.07 0.09 -0.04 2.70 2.72 1wwqA9 ILE 61 H -0.06 0.30 0.22 -0.55 8.25 8.16 1wwqA9 ILE 61 HA -0.14 0.10 0.32 -0.75 4.18 3.70 1wwqA9 ILE 61 HB -0.15 0.03 0.19 -0.04 1.89 1.92 1wwqA9 ILE 61 HG12 -0.25 -0.03 0.05 -0.04 1.49 1.22 1wwqA9 ILE 61 HG13 -0.22 0.06 0.05 -0.04 1.21 1.05 1wwqA9 ILE 61 HG23 0.16 0.01 -0.14 -0.04 0.93 0.92 1wwqA9 ILE 61 HD13 -0.46 0.02 0.09 -0.04 0.88 0.49 1wwqA9 SER 62 H 0.02 0.04 -0.43 -0.55 8.46 7.55 1wwqA9 SER 62 HA 0.23 0.14 0.51 -0.75 4.49 4.62 1wwqA9 SER 62 HB2 0.08 -0.04 0.05 -0.04 3.95 3.99 1wwqA9 SER 62 HB3 0.08 0.08 -0.08 -0.04 3.93 3.97 1wwqA9 GLN 63 H -0.01 0.20 -0.18 -0.55 8.47 7.94 1wwqA9 GLN 63 HA 0.02 0.11 0.46 -0.75 4.36 4.20 1wwqA9 GLN 63 HB2 0.11 0.01 0.21 -0.04 2.15 2.45 1wwqA9 GLN 63 HB3 0.19 0.06 0.04 -0.04 2.02 2.27 1wwqA9 GLN 63 HG2 0.06 -0.07 0.01 -0.04 2.40 2.37 1wwqA9 GLN 63 HG3 0.10 -0.03 0.08 -0.04 2.39 2.49 1wwqA9 GLN 63 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1wwqA9 GLN 63 HE22 0.07 0.05 0.00 -0.04 7.69 7.77 1wwqA9 LEU 64 H -0.42 0.30 -0.38 -0.55 8.37 7.33 1wwqA9 LEU 64 HA -2.93 0.14 0.50 -0.75 4.35 1.30 1wwqA9 LEU 64 HB2 -1.24 0.01 -0.01 -0.04 1.64 0.36 1wwqA9 LEU 64 HB3 -0.55 0.04 0.04 -0.04 1.64 1.13 1wwqA9 LEU 64 HG -0.83 0.05 -0.21 -0.04 1.64 0.60 1wwqA9 LEU 64 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1wwqA9 LEU 64 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 1wwqA9 PHE 65 H -0.36 0.34 -0.16 -0.55 8.34 7.60 1wwqA9 PHE 65 HA -0.05 -0.00 0.47 -0.75 4.62 4.28 1wwqA9 PHE 65 HB2 -0.02 0.15 0.11 -0.04 3.15 3.35 1wwqA9 PHE 65 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.04 1wwqA9 PHE 65 HD2 0.01 -0.06 -0.00 -0.04 7.28 7.19 1wwqA9 PHE 65 HE2 0.12 -0.07 -0.02 -0.04 7.38 7.38 1wwqA9 PHE 65 HZ 0.12 0.09 0.12 -0.04 7.32 7.61 1wwqA9 ASP 66 H -0.02 0.19 -0.83 -0.55 8.40 7.19 1wwqA9 ASP 66 HA 0.07 0.05 0.34 -0.75 4.63 4.34 1wwqA9 ASP 66 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1wwqA9 ASP 66 HB3 0.12 0.07 -0.05 -0.04 2.70 2.80 1wwqA9 PHE 67 H 0.17 0.32 -0.50 -0.55 8.34 7.78 1wwqA9 PHE 67 HA 0.02 0.19 0.79 -0.75 4.62 4.87 1wwqA9 PHE 67 HB2 0.06 0.03 0.04 -0.04 3.15 3.24 1wwqA9 PHE 67 HB3 0.09 0.19 0.15 -0.04 3.06 3.45 1wwqA9 PHE 67 HD2 0.03 0.05 -0.01 -0.04 7.28 7.32 1wwqA9 PHE 67 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 1wwqA9 PHE 67 HZ 0.03 0.00 -0.07 -0.04 7.32 7.24 1wwqA9 ILE 68 H 0.01 0.17 -0.01 -0.55 8.25 7.86 1wwqA9 ILE 68 HA -0.69 0.03 0.38 -0.75 4.18 3.14 1wwqA9 ILE 68 HB 0.11 0.04 0.17 -0.04 1.89 2.17 1wwqA9 ILE 68 HG12 -0.02 0.00 0.04 -0.04 1.49 1.47 1wwqA9 ILE 68 HG13 0.17 0.06 0.03 -0.04 1.21 1.42 1wwqA9 ILE 68 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1wwqA9 ILE 68 HD13 0.30 -0.01 -0.05 -0.04 0.88 1.08 1wwqA9 ASP 69 H -0.08 0.17 -0.79 -0.55 8.40 7.15 1wwqA9 ASP 69 HA -0.07 0.04 0.43 -0.75 4.63 4.28 1wwqA9 ASP 69 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 1wwqA9 ASP 69 HB3 -0.01 0.11 -0.08 -0.04 2.70 2.68 1wwqA9 ASP 70 H -0.13 0.29 -0.23 -0.55 8.40 7.78 1wwqA9 ASP 70 HA -0.03 0.02 0.45 -0.75 4.63 4.32 1wwqA9 ASP 70 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 1wwqA9 ASP 70 HB3 -0.05 0.05 0.13 -0.04 2.70 2.79 1wwqA9 LEU 71 H -0.31 0.08 -0.28 -0.55 8.37 7.32 1wwqA9 LEU 71 HA -0.10 -0.08 0.40 -0.75 4.35 3.82 1wwqA9 LEU 71 HB2 -0.19 0.21 0.02 -0.04 1.64 1.65 1wwqA9 LEU 71 HB3 -0.11 -0.08 0.03 -0.04 1.64 1.44 1wwqA9 LEU 71 HG -0.79 0.06 0.02 -0.04 1.64 0.89 1wwqA9 LEU 71 HD13 -0.19 -0.04 0.02 -0.04 0.93 0.68 1wwqA9 LEU 71 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.69 1wwqA9 ALA 72 H -0.04 0.48 0.66 -0.55 8.40 8.95 1wwqA9 ALA 72 HA -0.02 0.12 0.75 -0.75 4.34 4.44 1wwqA9 ALA 72 HB3 -0.01 -0.16 -0.36 -0.04 1.41 0.84 1wwqA9 ASP 73 H -0.03 0.36 0.09 -0.55 8.40 8.28 1wwqA9 ASP 73 HA -0.02 0.00 0.37 -0.75 4.63 4.23 1wwqA9 ASP 73 HB2 -0.00 0.31 0.03 -0.04 2.71 3.00 1wwqA9 ASP 73 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 1wwqA9 LEU 74 H -0.01 0.14 0.16 -0.55 8.37 8.11 1wwqA9 LEU 74 HA 0.01 0.16 0.92 -0.75 4.35 4.69 1wwqA9 LEU 74 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 1wwqA9 LEU 74 HB3 0.00 -0.05 0.18 -0.04 1.64 1.73 1wwqA9 LEU 74 HG 0.07 0.06 -0.22 -0.04 1.64 1.51 1wwqA9 LEU 74 HD13 0.05 -0.03 0.19 -0.04 0.93 1.11 1wwqA9 LEU 74 HD23 0.08 -0.04 0.02 -0.04 0.89 0.91 1wwqA9 SER 75 H 0.04 0.24 0.17 -0.55 8.46 8.37 1wwqA9 SER 75 HA 0.08 0.27 0.85 -0.75 4.49 4.93 1wwqA9 SER 75 HB2 0.04 -0.04 -0.07 -0.04 3.95 3.84 1wwqA9 SER 75 HB3 0.04 0.11 0.12 -0.04 3.93 4.15 1wwqA9 CYS 76 H 0.00 0.39 0.39 -0.55 8.50 8.74 1wwqA9 CYS 76 HA 0.05 0.26 0.82 -0.75 4.58 4.95 1wwqA9 CYS 76 HB2 0.01 -0.03 -0.00 -0.04 2.97 2.91 1wwqA9 CYS 76 HB3 0.14 0.06 -0.01 -0.04 2.97 3.12 1wwqA9 LEU 77 H 0.00 0.45 0.28 -0.55 8.37 8.55 1wwqA9 LEU 77 HA -0.18 0.29 0.92 -0.75 4.35 4.63 1wwqA9 LEU 77 HB2 0.02 -0.07 0.17 -0.04 1.64 1.72 1wwqA9 LEU 77 HB3 0.07 0.02 -0.06 -0.04 1.64 1.63 1wwqA9 LEU 77 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 1wwqA9 LEU 77 HD13 0.10 0.03 -0.30 -0.04 0.93 0.72 1wwqA9 LEU 77 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1wwqA9 VAL 78 H -0.36 0.36 0.19 -0.55 8.24 7.89 1wwqA9 VAL 78 HA 0.02 0.12 0.94 -0.75 4.13 4.46 1wwqA9 VAL 78 HB -0.28 0.02 0.14 -0.04 2.12 1.96 1wwqA9 VAL 78 HG13 0.11 0.02 -0.09 -0.04 0.97 0.96 1wwqA9 VAL 78 HG23 -0.29 -0.02 -0.14 -0.04 0.95 0.45 1wwqA9 TYR 79 H 0.21 0.14 0.10 -0.55 8.29 8.19 1wwqA9 TYR 79 HA 0.01 0.24 0.71 -0.75 4.56 4.76 1wwqA9 TYR 79 HB2 0.03 0.22 0.06 -0.04 3.06 3.33 1wwqA9 TYR 79 HB3 0.08 -0.08 0.12 -0.04 2.98 3.06 1wwqA9 TYR 79 HD2 -0.00 -0.02 -0.27 -0.04 7.15 6.82 1wwqA9 TYR 79 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 1wwqA9 ARG 80 H -0.21 0.45 0.28 -0.55 8.46 8.43 1wwqA9 ARG 80 HA 0.13 0.22 1.10 -0.75 4.34 5.04 1wwqA9 ARG 80 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 1wwqA9 ARG 80 HB3 0.02 0.10 -0.04 -0.04 1.80 1.84 1wwqA9 ARG 80 HG2 -0.13 0.18 0.34 -0.04 1.67 2.02 1wwqA9 ARG 80 HG3 -0.06 -0.36 0.14 -0.04 1.67 1.36 1wwqA9 ARG 80 HD2 -0.07 0.07 -0.00 -0.04 3.22 3.17 1wwqA9 ARG 80 HD3 -0.09 0.04 -0.05 -0.04 3.22 3.08 1wwqA9 ALA 81 H 0.17 0.27 0.13 -0.55 8.40 8.42 1wwqA9 ALA 81 HA 0.15 0.12 0.43 -0.75 4.34 4.28 1wwqA9 ALA 81 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 1wwqA9 ASP 82 H 0.05 -0.05 -0.46 -0.55 8.40 7.39 1wwqA9 ASP 82 HA 0.03 0.10 0.33 -0.75 4.63 4.33 1wwqA9 ASP 82 HB2 0.03 -0.09 0.07 -0.04 2.71 2.68 1wwqA9 ASP 82 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 1wwqA9 THR 83 H -0.03 0.06 -0.11 -0.55 8.28 7.65 1wwqA9 THR 83 HA -0.02 0.25 0.84 -0.75 4.39 4.71 1wwqA9 THR 83 HB -0.05 0.04 0.03 -0.04 4.32 4.30 1wwqA9 THR 83 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.91 1wwqA9 GLN 84 H -0.06 0.25 0.05 -0.55 8.47 8.17 1wwqA9 GLN 84 HA -0.23 -0.04 0.32 -0.75 4.36 3.66 1wwqA9 GLN 84 HB2 -0.03 0.16 -0.25 -0.04 2.15 1.99 1wwqA9 GLN 84 HB3 -0.06 -0.03 0.20 -0.04 2.02 2.09 1wwqA9 GLN 84 HG2 0.06 -0.10 0.05 -0.04 2.40 2.38 1wwqA9 GLN 84 HG3 0.03 0.07 -0.08 -0.04 2.39 2.37 1wwqA9 GLN 84 HE21 0.18 -0.04 0.01 -0.04 6.97 7.08 1wwqA9 GLN 84 HE22 0.16 -0.00 -0.01 -0.04 7.69 7.79 1wwqA9 THR 85 H -0.29 0.17 0.20 -0.55 8.28 7.80 1wwqA9 THR 85 HA -0.15 0.14 0.54 -0.75 4.39 4.17 1wwqA9 THR 85 HB -0.12 0.24 -0.34 -0.04 4.32 4.06 1wwqA9 THR 85 HG23 -0.16 -0.03 -0.20 -0.04 1.22 0.79 1wwqA9 TYR 86 H -0.03 0.22 0.12 -0.55 8.29 8.05 1wwqA9 TYR 86 HA -0.21 0.36 0.92 -0.75 4.56 4.87 1wwqA9 TYR 86 HB2 -0.13 -0.04 -0.08 -0.04 3.06 2.77 1wwqA9 TYR 86 HB3 -0.13 0.02 -0.05 -0.04 2.98 2.78 1wwqA9 TYR 86 HD2 -0.12 -0.03 -0.05 -0.04 7.15 6.91 1wwqA9 TYR 86 HE2 -0.07 0.01 0.01 -0.04 6.85 6.77 1wwqA9 GLN 87 H -0.30 0.38 0.25 -0.55 8.47 8.25 1wwqA9 GLN 87 HA -0.42 0.23 0.80 -0.75 4.36 4.21 1wwqA9 GLN 87 HB2 -0.39 -0.01 0.17 -0.04 2.15 1.88 1wwqA9 GLN 87 HB3 -0.95 -0.02 -0.00 -0.04 2.02 1.01 1wwqA9 GLN 87 HG2 -0.21 0.06 -0.04 -0.04 2.40 2.17 1wwqA9 GLN 87 HG3 -0.10 -0.04 -0.04 -0.04 2.39 2.17 1wwqA9 GLN 87 HE21 -0.11 0.10 0.04 -0.04 6.97 6.95 1wwqA9 GLN 87 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.71 1wwqA9 PRO 88 HA -0.20 0.24 0.69 -0.51 4.44 4.66 1wwqA9 PRO 88 HB2 -0.02 0.00 0.02 -0.04 2.28 2.24 1wwqA9 PRO 88 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1wwqA9 PRO 88 HG2 -0.10 -0.00 0.14 -0.04 2.03 2.03 1wwqA9 PRO 88 HG3 -0.13 0.06 0.11 -0.04 2.03 2.03 1wwqA9 PRO 88 HD2 -0.26 0.03 0.27 -0.04 3.68 3.68 1wwqA9 PRO 88 HD3 -0.52 0.47 0.43 -0.04 3.65 3.98 1wwqA9 TYR 89 H -0.18 0.50 0.48 -0.55 8.29 8.53 1wwqA9 TYR 89 HA -0.11 0.16 1.00 -0.75 4.56 4.86 1wwqA9 TYR 89 HB2 -0.45 0.00 0.15 -0.04 3.06 2.72 1wwqA9 TYR 89 HB3 -0.18 -0.11 0.07 -0.04 2.98 2.72 1wwqA9 TYR 89 HD2 -1.33 0.07 -0.17 -0.04 7.15 5.68 1wwqA9 TYR 89 HE2 -0.38 -0.02 -0.07 -0.04 6.85 6.34 1wwqA9 ASN 90 H 0.13 0.07 0.19 -0.55 8.53 8.37 1wwqA9 ASN 90 HA 0.07 0.28 0.53 -0.75 4.76 4.88 1wwqA9 ASN 90 HB2 0.06 0.03 0.21 -0.04 2.88 3.14 1wwqA9 ASN 90 HB3 0.05 -0.34 0.22 -0.04 2.79 2.68 1wwqA9 ASN 90 HD21 0.01 -0.05 0.08 -0.04 7.03 7.03 1wwqA9 ASN 90 HD22 0.01 0.11 0.06 -0.04 7.74 7.87 1wwqA9 LYS 91 H 0.04 0.21 0.28 -0.55 8.42 8.40 1wwqA9 LYS 91 HA 0.11 0.12 0.52 -0.75 4.32 4.32 1wwqA9 LYS 91 HB2 0.02 -0.02 0.14 -0.04 1.87 1.96 1wwqA9 LYS 91 HB3 0.02 0.09 0.23 -0.04 1.79 2.10 1wwqA9 LYS 91 HG2 -0.01 -0.09 0.12 -0.04 1.46 1.44 1wwqA9 LYS 91 HG3 -0.05 -0.04 -0.20 -0.04 1.46 1.13 1wwqA9 LYS 91 HD2 -0.06 0.06 -0.09 -0.04 1.69 1.56 1wwqA9 LYS 91 HD3 -0.05 0.01 0.06 -0.04 1.68 1.66 1wwqA9 LYS 91 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.85 1wwqA9 LYS 91 HE3 -0.02 -0.10 0.09 -0.04 2.99 2.92 1wwqA9 ASP 92 H 0.04 0.09 -0.13 -0.55 8.40 7.85 1wwqA9 ASP 92 HA -0.11 0.14 0.36 -0.75 4.63 4.27 1wwqA9 ASP 92 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.77 1wwqA9 ASP 92 HB3 0.00 0.03 -0.06 -0.04 2.70 2.63 1wwqA9 TRP 93 H 0.22 0.12 -0.26 -0.55 7.97 7.50 1wwqA9 TRP 93 HA -0.10 0.10 0.33 -0.75 4.62 4.20 1wwqA9 TRP 93 HB2 -0.19 0.00 0.06 -0.04 3.23 3.06 1wwqA9 TRP 93 HB3 0.01 0.13 -0.01 -0.04 3.23 3.32 1wwqA9 TRP 93 HD1 -0.43 0.03 -0.00 -0.04 7.22 6.77 1wwqA9 TRP 93 HE1 -0.12 0.02 -0.03 -0.04 10.20 10.03 1wwqA9 TRP 93 HE3 0.10 0.07 -0.51 -0.04 7.59 7.22 1wwqA9 TRP 93 HZ2 0.13 0.01 -0.04 -0.04 7.44 7.49 1wwqA9 TRP 93 HZ3 0.10 -0.00 -0.12 -0.04 7.13 7.07 1wwqA9 TRP 93 HH2 0.11 -0.05 -0.07 -0.04 7.19 7.13 1wwqA9 ILE 94 H 0.32 0.19 -0.60 -0.55 8.25 7.61 1wwqA9 ILE 94 HA 0.18 0.01 0.46 -0.75 4.18 4.09 1wwqA9 ILE 94 HB 0.17 0.14 0.14 -0.04 1.89 2.30 1wwqA9 ILE 94 HG12 0.46 -0.04 -0.12 -0.04 1.49 1.75 1wwqA9 ILE 94 HG13 0.59 -0.01 -0.07 -0.04 1.21 1.67 1wwqA9 ILE 94 HG23 0.18 -0.03 -0.06 -0.04 0.93 0.99 1wwqA9 ILE 94 HD13 0.17 0.10 -0.32 -0.04 0.88 0.80 1wwqA9 LYS 95 H -0.03 1.03 0.11 -0.55 8.42 8.97 1wwqA9 LYS 95 HA 0.16 -0.04 0.32 -0.75 4.32 4.00 1wwqA9 LYS 95 HB2 -0.45 0.06 0.11 -0.04 1.87 1.56 1wwqA9 LYS 95 HB3 -1.70 -0.04 0.07 -0.04 1.79 0.08 1wwqA9 LYS 95 HG2 -0.30 -0.06 0.04 -0.04 1.46 1.10 1wwqA9 LYS 95 HG3 -0.05 0.01 0.11 -0.04 1.46 1.48 1wwqA9 LYS 95 HD2 -0.11 0.00 -0.10 -0.04 1.69 1.44 1wwqA9 LYS 95 HD3 -0.16 -0.08 -0.52 -0.04 1.68 0.88 1wwqA9 LYS 95 HE2 -0.27 -0.03 -0.07 -0.04 2.99 2.58 1wwqA9 LYS 95 HE3 -0.79 -0.02 -0.02 -0.04 2.99 2.12 1wwqA9 GLU 96 H -0.19 0.19 -1.08 -0.55 8.60 6.98 1wwqA9 GLU 96 HA -0.20 0.07 0.55 -0.75 4.29 3.97 1wwqA9 GLU 96 HB2 -0.44 0.19 0.12 -0.04 2.09 1.92 1wwqA9 GLU 96 HB3 -0.31 -0.06 0.00 -0.04 1.99 1.58 1wwqA9 GLU 96 HG2 -0.22 0.05 -0.06 -0.04 2.34 2.06 1wwqA9 GLU 96 HG3 -0.19 -0.10 -0.13 -0.04 2.34 1.89 1wwqA9 LYS 97 H -0.41 0.43 0.09 -0.55 8.42 7.97 1wwqA9 LYS 97 HA -0.26 0.05 0.51 -0.75 4.32 3.86 1wwqA9 LYS 97 HB2 -0.90 0.18 0.24 -0.04 1.87 1.34 1wwqA9 LYS 97 HB3 -0.22 -0.06 0.06 -0.04 1.79 1.53 1wwqA9 LYS 97 HG2 -0.38 -0.05 -0.04 -0.04 1.46 0.95 1wwqA9 LYS 97 HG3 -0.21 -0.06 -0.01 -0.04 1.46 1.14 1wwqA9 LYS 97 HD2 -0.34 -0.02 -0.02 -0.04 1.69 1.27 1wwqA9 LYS 97 HD3 -0.49 0.01 -0.05 -0.04 1.68 1.10 1wwqA9 LYS 97 HE2 -3.76 -0.01 -0.02 -0.04 2.99 -0.84 1wwqA9 LYS 97 HE3 -1.35 -0.03 -0.02 -0.04 2.99 1.55 1wwqA9 ILE 98 H 0.00 0.56 0.10 -0.55 8.25 8.36 1wwqA9 ILE 98 HA 0.05 -0.02 0.30 -0.75 4.18 3.76 1wwqA9 ILE 98 HB 0.12 -0.04 0.04 -0.04 1.89 1.98 1wwqA9 ILE 98 HG12 0.09 0.04 -0.27 -0.04 1.49 1.31 1wwqA9 ILE 98 HG13 0.07 -0.02 -0.05 -0.04 1.21 1.17 1wwqA9 ILE 98 HG23 0.34 -0.02 -0.16 -0.04 0.93 1.06 1wwqA9 ILE 98 HD13 0.14 -0.03 -0.05 -0.04 0.88 0.89 1wwqA9 TYR 99 H 0.29 0.31 -0.64 -0.55 8.29 7.70 1wwqA9 TYR 99 HA 0.06 -0.02 0.38 -0.75 4.56 4.23 1wwqA9 TYR 99 HB2 0.30 0.16 0.16 -0.04 3.06 3.64 1wwqA9 TYR 99 HB3 0.03 0.23 0.13 -0.04 2.98 3.34 1wwqA9 TYR 99 HD2 0.12 0.03 -0.28 -0.04 7.15 6.99 1wwqA9 TYR 99 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.78 1wwqA9 VAL 100 H 0.18 0.51 -0.04 -0.55 8.24 8.35 1wwqA9 VAL 100 HA 0.18 -0.00 0.53 -0.75 4.13 4.08 1wwqA9 VAL 100 HB -0.01 0.02 0.16 -0.04 2.12 2.26 1wwqA9 VAL 100 HG13 0.02 -0.03 0.05 -0.04 0.97 0.97 1wwqA9 VAL 100 HG23 0.03 -0.02 0.11 -0.04 0.95 1.03 1wwqA9 LEU 101 H 0.03 0.68 -0.28 -0.55 8.37 8.25 1wwqA9 LEU 101 HA -0.00 -0.04 0.42 -0.75 4.35 3.97 1wwqA9 LEU 101 HB2 -0.00 -0.14 0.01 -0.04 1.64 1.46 1wwqA9 LEU 101 HB3 0.01 0.15 0.14 -0.04 1.64 1.91 1wwqA9 LEU 101 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 1wwqA9 LEU 101 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.90 1wwqA9 LEU 101 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1wwqA9 LEU 102 H -0.05 0.44 -0.30 -0.55 8.37 7.92 1wwqA9 LEU 102 HA -0.07 0.08 0.53 -0.75 4.35 4.14 1wwqA9 LEU 102 HB2 -0.20 0.16 0.17 -0.04 1.64 1.73 1wwqA9 LEU 102 HB3 -0.17 -0.03 0.03 -0.04 1.64 1.43 1wwqA9 LEU 102 HG -0.12 -0.02 -0.02 -0.04 1.64 1.43 1wwqA9 LEU 102 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.65 1wwqA9 LEU 102 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 1wwqA9 ARG 103 H -0.08 0.29 -0.16 -0.55 8.46 7.96 1wwqA9 ARG 103 HA -0.10 0.02 0.36 -0.75 4.34 3.87 1wwqA9 ARG 103 HB2 0.01 0.16 0.24 -0.04 1.90 2.27 1wwqA9 ARG 103 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 1wwqA9 ARG 103 HG2 -0.12 0.31 0.18 -0.04 1.67 2.00 1wwqA9 ARG 103 HG3 0.16 -0.05 0.06 -0.04 1.67 1.80 1wwqA9 ARG 103 HD2 -0.23 -0.02 0.02 -0.04 3.22 2.95 1wwqA9 ARG 103 HD3 0.05 -0.03 0.01 -0.04 3.22 3.20 1wwqA9 ARG 104 H -0.02 0.41 -0.12 -0.55 8.46 8.18 1wwqA9 ARG 104 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1wwqA9 ARG 104 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 1wwqA9 ARG 104 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 1wwqA9 ARG 104 HG2 -0.01 0.10 0.12 -0.04 1.67 1.84 1wwqA9 ARG 104 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 1wwqA9 ARG 104 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1wwqA9 ARG 104 HD3 -0.00 -0.08 0.04 -0.04 3.22 3.14 1wwqA9 GLN 105 H -0.03 0.38 -0.18 -0.55 8.47 8.09 1wwqA9 GLN 105 HA -0.02 -0.06 0.27 -0.75 4.36 3.80 1wwqA9 GLN 105 HB2 -0.04 0.04 0.27 -0.04 2.15 2.38 1wwqA9 GLN 105 HB3 -0.04 -0.01 -0.03 -0.04 2.02 1.91 1wwqA9 GLN 105 HG2 -0.01 -0.10 0.07 -0.04 2.40 2.32 1wwqA9 GLN 105 HG3 -0.01 0.10 0.07 -0.04 2.39 2.51 1wwqA9 GLN 105 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 1wwqA9 GLN 105 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1wwqA9 ALA 106 H -0.05 0.37 -0.72 -0.55 8.40 7.45 1wwqA9 ALA 106 HA -0.05 -0.02 0.37 -0.75 4.34 3.89 1wwqA9 ALA 106 HB3 -0.06 0.04 0.13 -0.04 1.41 1.48 1wwqA9 GLN 107 H -0.03 0.14 0.00 -0.55 8.47 8.04 1wwqA9 GLN 107 HA -0.02 0.18 0.72 -0.75 4.36 4.49 1wwqA9 GLN 107 HB2 -0.02 -0.12 0.06 -0.04 2.15 2.03 1wwqA9 GLN 107 HB3 -0.01 -0.01 -0.10 -0.04 2.02 1.86 1wwqA9 GLN 107 HG2 -0.02 0.33 0.01 -0.04 2.40 2.68 1wwqA9 GLN 107 HG3 -0.03 -0.06 -0.33 -0.04 2.39 1.92 1wwqA9 GLN 107 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1wwqA9 GLN 107 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1wwqA9 GLN 108 H -0.02 0.15 0.09 -0.55 8.47 8.15 1wwqA9 GLN 108 HA -0.01 0.02 0.42 -0.75 4.36 4.04 1wwqA9 GLN 108 HB2 -0.01 0.16 -0.34 -0.04 2.15 1.91 1wwqA9 GLN 108 HB3 -0.01 -0.03 0.23 -0.04 2.02 2.17 1wwqA9 GLN 108 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 1wwqA9 GLN 108 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.37 1wwqA9 GLN 108 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1wwqA9 GLN 108 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.56 1wwqA9 ALA 109 H -0.01 0.51 -0.19 -0.55 8.40 8.16 1wwqA9 ALA 109 HA -0.00 0.14 0.65 -0.75 4.34 4.37 1wwqA9 ALA 109 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 1wwqA9 GLY 110 H -0.00 0.08 0.12 -0.55 8.43 8.08 1wwqA9 GLY 110 HA2 -0.01 0.08 0.32 -0.51 4.01 3.90 1wwqA9 GLY 110 HA3 -0.00 0.21 0.87 -0.51 4.01 4.58 1wwqA9 LYS 111 H -0.00 0.20 0.11 -0.55 8.42 8.17 1wwqA9 LYS 111 HA -0.00 0.05 0.21 -0.75 4.32 3.83 1wwqA9 LYS 111 HB2 -0.00 0.09 -0.36 -0.04 1.87 1.56 1wwqA9 LYS 111 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1wwqA9 LYS 111 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1wwqA9 LYS 111 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.45 1wwqA9 LYS 111 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.68 1wwqA9 LYS 111 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1wwqA9 LYS 111 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1wwqA9 LYS 111 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96