============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 6 1.000 20.774 58.537 52.004 -99.200 -91.000 PHE 7 1.000 21.430 50.134 49.663 -99.200 -91.000 TRP 12 1.040 8.521 46.833 51.704 -99.200 -91.000 TRP6 12 1.020 7.598 46.144 49.633 -99.200 -91.000 TYR 47 0.840 2.917 38.874 49.184 -99.200 -91.000 PHE 50 1.000 2.300 42.221 44.043 -99.200 -91.000 TYR 67 0.840 20.460 26.615 53.849 -99.200 -91.000 PHE 74 1.000 19.438 22.396 52.552 -99.200 -91.000 TRP 90 1.040 20.794 45.304 46.094 -99.200 -91.000 TRP6 90 1.020 22.810 45.759 47.238 -99.200 -91.000 HIS 95 0.900 16.357 42.545 60.292 -99.200 -91.000 HIS 100 0.900 19.690 39.239 67.752 -99.200 -91.000 PHE 102 1.000 12.729 33.664 62.512 -99.200 -91.000 HIS 115 0.900 25.013 29.870 47.300 -99.200 -91.000 PHE 144 1.000 35.459 46.886 65.802 -99.200 -91.000 TRP 157 1.040 34.549 44.486 51.324 -99.200 -91.000 TRP6 157 1.020 33.074 44.684 53.153 -99.200 -91.000 TYR 164 0.840 24.969 49.624 65.114 -99.200 -91.000 TRP 168 1.040 22.355 49.474 70.893 -99.200 -91.000 TRP6 168 1.020 21.745 51.644 71.593 -99.200 -91.000 HIS 185 0.900 26.299 53.761 60.612 -99.200 -91.000 TRP 191 1.040 36.882 45.198 61.990 -99.200 -91.000 TRP6 191 1.020 36.792 43.907 60.012 -99.200 -91.000 TYR 208 0.840 20.412 54.179 62.997 -99.200 -91.000 PHE 229 1.000 18.599 57.137 57.088 -99.200 -91.000 PHE 240 1.000 11.471 53.121 51.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyiA1 ALA 1 HA 0.01 -0.01 0.16 -0.75 4.34 3.75 1wyiA1 ALA 1 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1wyiA1 PRO 2 HA 0.02 0.14 0.45 -0.51 4.44 4.55 1wyiA1 PRO 2 HB2 0.03 0.06 0.25 -0.04 2.28 2.58 1wyiA1 PRO 2 HB3 0.02 0.03 0.17 -0.04 2.02 2.20 1wyiA1 PRO 2 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1wyiA1 PRO 2 HG3 0.01 0.01 0.12 -0.04 2.03 2.12 1wyiA1 PRO 2 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 1wyiA1 PRO 2 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 1wyiA1 SER 3 H 0.02 0.46 0.36 -0.55 8.46 8.76 1wyiA1 SER 3 HA 0.03 0.09 0.45 -0.75 4.49 4.31 1wyiA1 SER 3 HB2 0.03 -0.05 0.17 -0.04 3.95 4.06 1wyiA1 SER 3 HB3 0.02 -0.01 0.08 -0.04 3.93 3.99 1wyiA1 ARG 4 H 0.05 0.31 -0.86 -0.55 8.46 7.40 1wyiA1 ARG 4 HA 0.07 0.02 0.54 -0.75 4.34 4.21 1wyiA1 ARG 4 HB2 0.06 -0.00 0.06 -0.04 1.90 1.98 1wyiA1 ARG 4 HB3 0.07 -0.00 -0.08 -0.04 1.80 1.74 1wyiA1 ARG 4 HG2 0.05 0.07 0.03 -0.04 1.67 1.78 1wyiA1 ARG 4 HG3 0.04 -0.07 0.00 -0.04 1.67 1.60 1wyiA1 ARG 4 HD2 0.04 -0.09 -0.57 -0.04 3.22 2.56 1wyiA1 ARG 4 HD3 0.02 0.08 -0.57 -0.04 3.22 2.71 1wyiA1 LYS 5 H 0.10 0.09 0.19 -0.55 8.42 8.25 1wyiA1 LYS 5 HA 0.12 0.06 0.49 -0.75 4.32 4.23 1wyiA1 LYS 5 HB2 0.10 -0.01 0.12 -0.04 1.87 2.03 1wyiA1 LYS 5 HB3 0.13 -0.06 0.12 -0.04 1.79 1.94 1wyiA1 LYS 5 HG2 0.13 0.04 -0.28 -0.04 1.46 1.32 1wyiA1 LYS 5 HG3 0.11 0.20 -0.11 -0.04 1.46 1.61 1wyiA1 LYS 5 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 1wyiA1 LYS 5 HD3 0.12 -0.06 -0.09 -0.04 1.68 1.61 1wyiA1 LYS 5 HE2 0.08 -0.04 -0.63 -0.04 2.99 2.36 1wyiA1 LYS 5 HE3 0.08 -0.03 -0.48 -0.04 2.99 2.51 1wyiA1 PHE 6 H 0.24 0.19 0.31 -0.55 8.34 8.52 1wyiA1 PHE 6 HA 0.03 0.26 0.49 -0.75 4.62 4.65 1wyiA1 PHE 6 HB2 0.01 0.05 0.19 -0.04 3.15 3.36 1wyiA1 PHE 6 HB3 0.01 -0.10 0.17 -0.04 3.06 3.10 1wyiA1 PHE 6 HD2 -0.03 0.08 -0.10 -0.04 7.28 7.19 1wyiA1 PHE 6 HE2 -0.08 0.08 -0.13 -0.04 7.38 7.21 1wyiA1 PHE 6 HZ 0.02 -0.08 -0.11 -0.04 7.32 7.11 1wyiA1 PHE 7 H -0.46 0.49 0.49 -0.55 8.34 8.31 1wyiA1 PHE 7 HA -0.18 0.27 1.14 -0.75 4.62 5.10 1wyiA1 PHE 7 HB2 -0.13 0.17 0.02 -0.04 3.15 3.17 1wyiA1 PHE 7 HB3 -0.23 -0.13 0.11 -0.04 3.06 2.77 1wyiA1 PHE 7 HD2 -0.16 0.02 -0.19 -0.04 7.28 6.91 1wyiA1 PHE 7 HE2 -0.50 -0.05 -0.19 -0.04 7.38 6.60 1wyiA1 PHE 7 HZ -1.35 -0.07 -0.23 -0.04 7.32 5.63 1wyiA1 VAL 8 H -0.69 0.99 0.36 -0.55 8.24 8.34 1wyiA1 VAL 8 HA -0.15 0.05 1.12 -0.75 4.13 4.40 1wyiA1 VAL 8 HB -0.08 0.00 -0.15 -0.04 2.12 1.85 1wyiA1 VAL 8 HG13 -0.14 0.00 -0.05 -0.04 0.97 0.75 1wyiA1 VAL 8 HG23 -0.23 -0.04 -0.24 -0.04 0.95 0.41 1wyiA1 GLY 9 H 0.01 0.60 0.24 -0.55 8.43 8.73 1wyiA1 GLY 9 HA2 -0.12 0.32 1.00 -0.51 4.01 4.69 1wyiA1 GLY 9 HA3 -0.00 -0.04 0.28 -0.51 4.01 3.74 1wyiA1 GLY 10 H -0.01 0.56 0.29 -0.55 8.43 8.72 1wyiA1 GLY 10 HA2 0.25 0.11 0.97 -0.51 4.01 4.84 1wyiA1 GLY 10 HA3 -0.14 0.06 0.36 -0.51 4.01 3.78 1wyiA1 ASN 11 H 0.09 0.77 0.14 -0.55 8.53 8.98 1wyiA1 ASN 11 HA -0.11 0.12 0.77 -0.75 4.76 4.78 1wyiA1 ASN 11 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.84 1wyiA1 ASN 11 HB3 0.04 0.02 0.14 -0.04 2.79 2.95 1wyiA1 ASN 11 HD21 -0.59 -0.06 -0.02 -0.04 7.03 6.32 1wyiA1 ASN 11 HD22 -0.17 0.01 -0.04 -0.04 7.74 7.50 1wyiA1 TRP 12 H -0.11 0.46 0.15 -0.55 7.97 7.91 1wyiA1 TRP 12 HA -0.07 0.02 0.21 -0.75 4.62 4.02 1wyiA1 TRP 12 HB2 -0.03 0.09 0.07 -0.04 3.23 3.32 1wyiA1 TRP 12 HB3 -0.05 -0.04 0.04 -0.04 3.23 3.14 1wyiA1 TRP 12 HD1 -0.18 -0.15 -0.45 -0.04 7.22 6.40 1wyiA1 TRP 12 HE1 -0.43 0.03 -0.03 -0.04 10.20 9.73 1wyiA1 TRP 12 HE3 -0.01 -0.02 0.02 -0.04 7.59 7.55 1wyiA1 TRP 12 HZ2 -0.13 0.03 -0.09 -0.04 7.44 7.21 1wyiA1 TRP 12 HZ3 0.05 -0.06 -0.04 -0.04 7.13 7.04 1wyiA1 TRP 12 HH2 -0.02 0.03 -0.06 -0.04 7.19 7.10 1wyiA1 LYS 13 H 0.05 0.03 -0.52 -0.55 8.42 7.43 1wyiA1 LYS 13 HA -0.02 -0.01 0.20 -0.75 4.32 3.73 1wyiA1 LYS 13 HB2 0.05 0.19 -0.01 -0.04 1.87 2.06 1wyiA1 LYS 13 HB3 0.01 -0.13 0.13 -0.04 1.79 1.76 1wyiA1 LYS 13 HG2 -0.08 -0.04 -0.09 -0.04 1.46 1.20 1wyiA1 LYS 13 HG3 0.04 0.29 -0.36 -0.04 1.46 1.39 1wyiA1 LYS 13 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 1wyiA1 LYS 13 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.54 1wyiA1 LYS 13 HE2 0.03 0.05 -0.03 -0.04 2.99 3.01 1wyiA1 LYS 13 HE3 0.05 -0.09 -0.03 -0.04 2.99 2.88 1wyiA1 MET 14 H 0.05 0.10 0.08 -0.55 8.47 8.15 1wyiA1 MET 14 HA 0.09 0.10 0.69 -0.75 4.52 4.65 1wyiA1 MET 14 HB2 0.05 -0.04 0.06 -0.04 2.15 2.18 1wyiA1 MET 14 HB3 0.05 -0.00 0.22 -0.04 2.03 2.26 1wyiA1 MET 14 HG2 0.05 0.03 0.04 -0.04 2.63 2.70 1wyiA1 MET 14 HG3 0.05 -0.02 0.02 -0.04 2.56 2.56 1wyiA1 MET 14 HE3 0.04 0.00 0.05 -0.04 2.10 2.15 1wyiA1 ASN 15 H 0.13 0.48 -0.07 -0.55 8.53 8.52 1wyiA1 ASN 15 HA 0.03 0.07 0.84 -0.75 4.76 4.95 1wyiA1 ASN 15 HB2 0.04 0.22 -0.02 -0.04 2.88 3.07 1wyiA1 ASN 15 HB3 -0.03 -0.08 -0.05 -0.04 2.79 2.59 1wyiA1 ASN 15 HD21 0.03 -0.14 -0.14 -0.04 7.03 6.74 1wyiA1 ASN 15 HD22 0.06 0.73 -0.07 -0.04 7.74 8.42 1wyiA1 GLY 16 H -0.02 0.08 0.11 -0.55 8.43 8.05 1wyiA1 GLY 16 HA2 -0.12 -0.05 0.37 -0.51 4.01 3.70 1wyiA1 GLY 16 HA3 -0.15 0.23 0.69 -0.51 4.01 4.27 1wyiA1 ARG 17 H -0.23 0.15 0.25 -0.55 8.46 8.08 1wyiA1 ARG 17 HA -0.32 0.23 0.61 -0.75 4.34 4.11 1wyiA1 ARG 17 HB2 -0.13 -0.13 0.02 -0.04 1.90 1.62 1wyiA1 ARG 17 HB3 -0.08 0.02 0.15 -0.04 1.80 1.85 1wyiA1 ARG 17 HG2 -0.05 -0.13 -0.62 -0.04 1.67 0.84 1wyiA1 ARG 17 HG3 -0.03 0.03 -0.07 -0.04 1.67 1.56 1wyiA1 ARG 17 HD2 0.06 -0.03 0.04 -0.04 3.22 3.26 1wyiA1 ARG 17 HD3 0.11 0.24 0.07 -0.04 3.22 3.60 1wyiA1 LYS 18 H -0.38 0.23 0.13 -0.55 8.42 7.85 1wyiA1 LYS 18 HA -1.13 0.11 0.33 -0.75 4.32 2.88 1wyiA1 LYS 18 HB2 -0.21 -0.06 0.13 -0.04 1.87 1.69 1wyiA1 LYS 18 HB3 -0.37 0.11 0.05 -0.04 1.79 1.53 1wyiA1 LYS 18 HG2 -0.16 -0.06 0.14 -0.04 1.46 1.34 1wyiA1 LYS 18 HG3 -0.15 0.08 0.06 -0.04 1.46 1.41 1wyiA1 LYS 18 HD2 -1.38 0.06 0.04 -0.04 1.69 0.38 1wyiA1 LYS 18 HD3 -0.83 -0.06 0.03 -0.04 1.68 0.78 1wyiA1 LYS 18 HE2 0.09 0.02 0.03 -0.04 2.99 3.09 1wyiA1 LYS 18 HE3 0.14 -0.00 0.03 -0.04 2.99 3.11 1wyiA1 GLN 19 H -0.16 0.06 -0.19 -0.55 8.47 7.64 1wyiA1 GLN 19 HA -0.05 0.14 0.39 -0.75 4.36 4.08 1wyiA1 GLN 19 HB2 -0.07 0.02 0.10 -0.04 2.15 2.17 1wyiA1 GLN 19 HB3 -0.08 -0.11 0.10 -0.04 2.02 1.89 1wyiA1 GLN 19 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.31 1wyiA1 GLN 19 HG3 -0.05 0.03 -0.16 -0.04 2.39 2.17 1wyiA1 GLN 19 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.96 1wyiA1 GLN 19 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1wyiA1 SER 20 H -0.14 0.02 0.00 -0.55 8.46 7.80 1wyiA1 SER 20 HA -0.11 0.12 0.48 -0.75 4.49 4.23 1wyiA1 SER 20 HB2 -0.16 0.11 0.08 -0.04 3.95 3.94 1wyiA1 SER 20 HB3 -0.11 0.00 0.13 -0.04 3.93 3.91 1wyiA1 LEU 21 H -0.23 0.68 -0.08 -0.55 8.37 8.19 1wyiA1 LEU 21 HA -0.40 0.11 0.55 -0.75 4.35 3.85 1wyiA1 LEU 21 HB2 -0.33 0.12 -0.07 -0.04 1.64 1.32 1wyiA1 LEU 21 HB3 0.11 0.04 -0.09 -0.04 1.64 1.66 1wyiA1 LEU 21 HG -0.19 0.05 -0.00 -0.04 1.64 1.46 1wyiA1 LEU 21 HD13 -0.41 -0.01 -0.01 -0.04 0.93 0.47 1wyiA1 LEU 21 HD23 -0.28 -0.01 -0.18 -0.04 0.89 0.38 1wyiA1 GLY 22 H 0.04 0.95 0.07 -0.55 8.43 8.95 1wyiA1 GLY 22 HA2 0.17 0.04 0.37 -0.51 4.01 4.08 1wyiA1 GLY 22 HA3 0.21 0.07 0.34 -0.51 4.01 4.12 1wyiA1 GLU 23 H -0.04 0.39 -0.36 -0.55 8.60 8.04 1wyiA1 GLU 23 HA -0.02 0.03 0.40 -0.75 4.29 3.95 1wyiA1 GLU 23 HB2 -0.05 0.18 0.20 -0.04 2.09 2.38 1wyiA1 GLU 23 HB3 -0.09 0.09 0.09 -0.04 1.99 2.04 1wyiA1 GLU 23 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1wyiA1 GLU 23 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1wyiA1 LEU 24 H -0.15 0.37 -0.30 -0.55 8.37 7.75 1wyiA1 LEU 24 HA -0.13 -0.01 0.45 -0.75 4.35 3.90 1wyiA1 LEU 24 HB2 -0.37 0.03 0.14 -0.04 1.64 1.40 1wyiA1 LEU 24 HB3 -0.43 0.14 0.30 -0.04 1.64 1.61 1wyiA1 LEU 24 HG -0.35 -0.01 -0.26 -0.04 1.64 0.98 1wyiA1 LEU 24 HD13 -0.24 0.02 -0.17 -0.04 0.93 0.49 1wyiA1 LEU 24 HD23 -1.55 0.00 0.02 -0.04 0.89 -0.68 1wyiA1 ILE 25 H -0.05 0.69 0.00 -0.55 8.25 8.34 1wyiA1 ILE 25 HA 0.08 -0.01 0.36 -0.75 4.18 3.86 1wyiA1 ILE 25 HB 0.02 0.08 0.07 -0.04 1.89 2.03 1wyiA1 ILE 25 HG12 0.29 -0.03 -0.02 -0.04 1.49 1.69 1wyiA1 ILE 25 HG13 0.13 0.15 0.01 -0.04 1.21 1.47 1wyiA1 ILE 25 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 1wyiA1 ILE 25 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.83 1wyiA1 GLY 26 H -0.01 0.34 -0.57 -0.55 8.43 7.64 1wyiA1 GLY 26 HA2 0.00 0.05 0.40 -0.51 4.01 3.96 1wyiA1 GLY 26 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1wyiA1 THR 27 H -0.01 0.38 -0.15 -0.55 8.28 7.96 1wyiA1 THR 27 HA 0.01 0.03 0.39 -0.75 4.39 4.06 1wyiA1 THR 27 HB 0.00 0.15 0.13 -0.04 4.32 4.56 1wyiA1 THR 27 HG23 0.03 -0.04 -0.12 -0.04 1.22 1.05 1wyiA1 LEU 28 H 0.05 0.42 -0.14 -0.55 8.37 8.14 1wyiA1 LEU 28 HA 0.09 0.01 0.46 -0.75 4.35 4.16 1wyiA1 LEU 28 HB2 0.11 0.07 0.06 -0.04 1.64 1.84 1wyiA1 LEU 28 HB3 0.15 -0.00 -0.03 -0.04 1.64 1.71 1wyiA1 LEU 28 HG 0.10 0.14 -0.03 -0.04 1.64 1.80 1wyiA1 LEU 28 HD13 0.20 0.00 -0.11 -0.04 0.93 0.98 1wyiA1 LEU 28 HD23 0.28 -0.03 -0.16 -0.04 0.89 0.94 1wyiA1 ASN 29 H 0.04 0.67 -0.04 -0.55 8.53 8.65 1wyiA1 ASN 29 HA 0.04 -0.04 0.46 -0.75 4.76 4.46 1wyiA1 ASN 29 HB2 0.02 0.07 0.23 -0.04 2.88 3.16 1wyiA1 ASN 29 HB3 0.01 -0.06 0.05 -0.04 2.79 2.76 1wyiA1 ASN 29 HD21 -0.01 0.77 0.24 -0.04 7.03 7.98 1wyiA1 ASN 29 HD22 -0.00 -0.13 0.03 -0.04 7.74 7.59 1wyiA1 ALA 30 H 0.02 0.35 -0.45 -0.55 8.40 7.77 1wyiA1 ALA 30 HA 0.02 0.08 0.68 -0.75 4.34 4.36 1wyiA1 ALA 30 HB3 0.01 -0.05 0.10 -0.04 1.41 1.43 1wyiA1 ALA 31 H 0.04 0.26 -0.52 -0.55 8.40 7.63 1wyiA1 ALA 31 HA 0.02 -0.00 0.63 -0.75 4.34 4.23 1wyiA1 ALA 31 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1wyiA1 LYS 32 H 0.02 0.09 0.04 -0.55 8.42 8.02 1wyiA1 LYS 32 HA 0.02 0.23 0.91 -0.75 4.32 4.73 1wyiA1 LYS 32 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 1wyiA1 LYS 32 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 1wyiA1 LYS 32 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1wyiA1 LYS 32 HG3 0.01 -0.02 0.15 -0.04 1.46 1.56 1wyiA1 LYS 32 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1wyiA1 LYS 32 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1wyiA1 LYS 32 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1wyiA1 LYS 32 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1wyiA1 VAL 33 H 0.03 0.22 -0.04 -0.55 8.24 7.90 1wyiA1 VAL 33 HA 0.01 0.09 0.50 -0.75 4.13 3.98 1wyiA1 VAL 33 HB 0.03 -0.06 -0.01 -0.04 2.12 2.03 1wyiA1 VAL 33 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1wyiA1 VAL 33 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 1wyiA1 PRO 34 HA 0.01 0.01 0.42 -0.51 4.44 4.37 1wyiA1 PRO 34 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1wyiA1 PRO 34 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1wyiA1 PRO 34 HG2 -0.01 0.11 0.07 -0.04 2.03 2.16 1wyiA1 PRO 34 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1wyiA1 PRO 34 HD2 0.02 0.15 0.15 -0.04 3.68 3.96 1wyiA1 PRO 34 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 1wyiA1 ALA 35 H 0.02 0.12 0.19 -0.55 8.40 8.18 1wyiA1 ALA 35 HA 0.03 0.17 0.39 -0.75 4.34 4.17 1wyiA1 ALA 35 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 1wyiA1 ASP 36 H 0.03 -0.11 -0.92 -0.55 8.40 6.86 1wyiA1 ASP 36 HA 0.05 0.21 0.81 -0.75 4.63 4.95 1wyiA1 ASP 36 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 1wyiA1 ASP 36 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.64 1wyiA1 THR 37 H 0.06 0.69 -0.07 -0.55 8.28 8.41 1wyiA1 THR 37 HA 0.17 0.24 1.01 -0.75 4.39 5.07 1wyiA1 THR 37 HB 0.23 -0.02 -0.05 -0.04 4.32 4.44 1wyiA1 THR 37 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.16 1wyiA1 GLU 38 H 0.03 1.01 0.30 -0.55 8.60 9.39 1wyiA1 GLU 38 HA -0.01 0.14 0.81 -0.75 4.29 4.48 1wyiA1 GLU 38 HB2 0.12 0.04 -0.02 -0.04 2.09 2.18 1wyiA1 GLU 38 HB3 -0.00 -0.06 0.19 -0.04 1.99 2.08 1wyiA1 GLU 38 HG2 -0.09 -0.07 -0.22 -0.04 2.34 1.91 1wyiA1 GLU 38 HG3 0.11 0.05 -0.00 -0.04 2.34 2.46 1wyiA1 VAL 39 H -0.08 0.28 0.16 -0.55 8.24 8.06 1wyiA1 VAL 39 HA -0.28 0.31 1.10 -0.75 4.13 4.50 1wyiA1 VAL 39 HB 0.02 -0.01 0.05 -0.04 2.12 2.13 1wyiA1 VAL 39 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 1wyiA1 VAL 39 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1wyiA1 VAL 40 H -0.27 0.65 0.36 -0.55 8.24 8.43 1wyiA1 VAL 40 HA -0.12 0.31 0.89 -0.75 4.13 4.45 1wyiA1 VAL 40 HB -0.40 -0.13 -0.10 -0.04 2.12 1.44 1wyiA1 VAL 40 HG13 -0.25 -0.01 -0.38 -0.04 0.97 0.30 1wyiA1 VAL 40 HG23 -0.69 0.03 -0.39 -0.04 0.95 -0.14 1wyiA1 CYS 41 H -0.14 0.70 0.25 -0.55 8.50 8.76 1wyiA1 CYS 41 HA -0.33 0.05 1.02 -0.75 4.58 4.57 1wyiA1 CYS 41 HB2 -0.26 0.08 0.10 -0.04 2.97 2.86 1wyiA1 CYS 41 HB3 -0.84 -0.03 -0.01 -0.04 2.97 2.04 1wyiA1 ALA 42 H -0.60 0.71 0.22 -0.55 8.40 8.18 1wyiA1 ALA 42 HA -0.30 0.52 1.01 -0.75 4.34 4.80 1wyiA1 ALA 42 HB3 -0.17 -0.07 -0.08 -0.04 1.41 1.05 1wyiA1 PRO 43 HA -0.10 0.09 0.52 -0.51 4.44 4.45 1wyiA1 PRO 43 HB2 0.04 -0.02 -0.30 -0.04 2.28 1.96 1wyiA1 PRO 43 HB3 0.23 -0.02 0.00 -0.04 2.02 2.19 1wyiA1 PRO 43 HG2 -0.24 0.06 -0.00 -0.04 2.03 1.80 1wyiA1 PRO 43 HG3 -1.42 0.01 -0.11 -0.04 2.03 0.46 1wyiA1 PRO 43 HD2 -0.25 0.12 0.19 -0.04 3.68 3.70 1wyiA1 PRO 43 HD3 -0.58 0.49 -0.21 -0.04 3.65 3.31 1wyiA1 PRO 44 HA 0.07 0.05 0.41 -0.51 4.44 4.46 1wyiA1 PRO 44 HB2 0.38 -0.12 -0.01 -0.04 2.28 2.49 1wyiA1 PRO 44 HB3 0.14 -0.01 0.07 -0.04 2.02 2.18 1wyiA1 PRO 44 HG2 0.32 0.14 0.02 -0.04 2.03 2.47 1wyiA1 PRO 44 HG3 0.21 0.27 0.24 -0.04 2.03 2.71 1wyiA1 PRO 44 HD2 0.52 0.03 0.16 -0.04 3.68 4.35 1wyiA1 PRO 44 HD3 0.47 0.20 0.17 -0.04 3.65 4.45 1wyiA1 THR 45 H -0.01 0.14 0.14 -0.55 8.28 8.00 1wyiA1 THR 45 HA -0.01 0.14 0.31 -0.75 4.39 4.07 1wyiA1 THR 45 HB -0.05 -0.01 0.09 -0.04 4.32 4.31 1wyiA1 THR 45 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.08 1wyiA1 ALA 46 H -0.13 0.06 -0.30 -0.55 8.40 7.48 1wyiA1 ALA 46 HA -0.14 0.13 0.43 -0.75 4.34 4.01 1wyiA1 ALA 46 HB3 -0.41 0.01 0.04 -0.04 1.41 1.01 1wyiA1 TYR 47 H 0.05 0.62 -0.53 -0.55 8.29 7.87 1wyiA1 TYR 47 HA 0.14 0.13 0.90 -0.75 4.56 4.97 1wyiA1 TYR 47 HB2 0.18 0.14 -0.02 -0.04 3.06 3.31 1wyiA1 TYR 47 HB3 0.30 -0.06 0.10 -0.04 2.98 3.28 1wyiA1 TYR 47 HD2 -0.02 0.05 -0.07 -0.04 7.15 7.07 1wyiA1 TYR 47 HE2 -0.11 0.08 -0.05 -0.04 6.85 6.74 1wyiA1 ILE 48 H 0.08 0.35 -0.19 -0.55 8.25 7.95 1wyiA1 ILE 48 HA 0.04 0.11 0.35 -0.75 4.18 3.93 1wyiA1 ILE 48 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1wyiA1 ILE 48 HG12 -0.02 0.09 -0.06 -0.04 1.49 1.47 1wyiA1 ILE 48 HG13 0.02 0.04 0.01 -0.04 1.21 1.23 1wyiA1 ILE 48 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1wyiA1 ILE 48 HD13 -0.00 -0.04 0.05 -0.04 0.88 0.85 1wyiA1 ASP 49 H 0.09 0.07 -0.13 -0.55 8.40 7.89 1wyiA1 ASP 49 HA 0.05 0.29 0.46 -0.75 4.63 4.68 1wyiA1 ASP 49 HB2 0.05 -0.00 0.09 -0.04 2.71 2.81 1wyiA1 ASP 49 HB3 0.10 -0.07 0.05 -0.04 2.70 2.74 1wyiA1 PHE 50 H 0.29 0.01 -0.22 -0.55 8.34 7.86 1wyiA1 PHE 50 HA 0.08 0.06 0.34 -0.75 4.62 4.35 1wyiA1 PHE 50 HB2 0.19 -0.01 0.11 -0.04 3.15 3.40 1wyiA1 PHE 50 HB3 0.25 0.00 0.13 -0.04 3.06 3.40 1wyiA1 PHE 50 HD2 0.09 0.04 -0.06 -0.04 7.28 7.31 1wyiA1 PHE 50 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.21 1wyiA1 PHE 50 HZ -0.03 0.04 0.04 -0.04 7.32 7.33 1wyiA1 ALA 51 H 0.32 0.69 -0.15 -0.55 8.40 8.71 1wyiA1 ALA 51 HA -0.04 -0.05 0.32 -0.75 4.34 3.82 1wyiA1 ALA 51 HB3 0.15 0.00 0.07 -0.04 1.41 1.59 1wyiA1 ARG 52 H 0.02 0.53 -0.13 -0.55 8.46 8.33 1wyiA1 ARG 52 HA -0.01 0.03 0.37 -0.75 4.34 3.98 1wyiA1 ARG 52 HB2 0.01 -0.08 0.10 -0.04 1.90 1.89 1wyiA1 ARG 52 HB3 0.01 0.04 0.20 -0.04 1.80 2.01 1wyiA1 ARG 52 HG2 0.01 0.13 0.13 -0.04 1.67 1.90 1wyiA1 ARG 52 HG3 0.00 -0.04 -0.18 -0.04 1.67 1.41 1wyiA1 ARG 52 HD2 0.02 -0.12 -0.01 -0.04 3.22 3.07 1wyiA1 ARG 52 HD3 0.02 0.04 0.07 -0.04 3.22 3.30 1wyiA1 GLN 53 H -0.05 0.51 -0.21 -0.55 8.47 8.16 1wyiA1 GLN 53 HA -0.03 0.05 0.47 -0.75 4.36 4.09 1wyiA1 GLN 53 HB2 -0.11 0.04 0.16 -0.04 2.15 2.20 1wyiA1 GLN 53 HB3 -0.05 -0.10 0.03 -0.04 2.02 1.85 1wyiA1 GLN 53 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 1wyiA1 GLN 53 HG3 0.01 0.29 0.03 -0.04 2.39 2.68 1wyiA1 GLN 53 HE21 0.04 -0.07 -0.03 -0.04 6.97 6.86 1wyiA1 GLN 53 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.63 1wyiA1 LYS 54 H -0.25 0.45 -0.04 -0.55 8.42 8.02 1wyiA1 LYS 54 HA -0.12 0.06 0.61 -0.75 4.32 4.12 1wyiA1 LYS 54 HB2 -0.44 0.03 0.06 -0.04 1.87 1.48 1wyiA1 LYS 54 HB3 -0.19 -0.08 0.05 -0.04 1.79 1.52 1wyiA1 LYS 54 HG2 -0.57 0.06 -0.00 -0.04 1.46 0.91 1wyiA1 LYS 54 HG3 -0.73 -0.14 -0.01 -0.04 1.46 0.53 1wyiA1 LYS 54 HD2 -0.11 -0.00 0.02 -0.04 1.69 1.56 1wyiA1 LYS 54 HD3 -0.12 0.10 -0.11 -0.04 1.68 1.51 1wyiA1 LYS 54 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1wyiA1 LYS 54 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 1wyiA1 LEU 55 H -0.07 0.49 -0.20 -0.55 8.37 8.05 1wyiA1 LEU 55 HA 0.01 -0.10 0.51 -0.75 4.35 4.02 1wyiA1 LEU 55 HB2 -0.00 0.32 0.06 -0.04 1.64 1.98 1wyiA1 LEU 55 HB3 0.01 0.13 -0.16 -0.04 1.64 1.59 1wyiA1 LEU 55 HG 0.04 0.04 -0.17 -0.04 1.64 1.51 1wyiA1 LEU 55 HD13 0.10 -0.05 0.01 -0.04 0.93 0.94 1wyiA1 LEU 55 HD23 0.08 -0.06 -0.16 -0.04 0.89 0.72 1wyiA1 ASP 56 H 0.03 0.02 0.19 -0.55 8.40 8.09 1wyiA1 ASP 56 HA 0.01 0.14 0.47 -0.75 4.63 4.50 1wyiA1 ASP 56 HB2 0.02 0.05 0.22 -0.04 2.71 2.96 1wyiA1 ASP 56 HB3 0.03 -0.09 0.17 -0.04 2.70 2.77 1wyiA1 PRO 57 HA 0.02 0.17 0.35 -0.51 4.44 4.47 1wyiA1 PRO 57 HB2 0.02 -0.01 0.03 -0.04 2.28 2.29 1wyiA1 PRO 57 HB3 0.02 0.04 0.16 -0.04 2.02 2.19 1wyiA1 PRO 57 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 1wyiA1 PRO 57 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 1wyiA1 PRO 57 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 1wyiA1 PRO 57 HD3 0.01 0.20 0.25 -0.04 3.65 4.07 1wyiA1 LYS 58 H 0.03 -0.04 -0.65 -0.55 8.42 7.21 1wyiA1 LYS 58 HA 0.04 0.05 0.43 -0.75 4.32 4.08 1wyiA1 LYS 58 HB2 0.03 0.00 0.05 -0.04 1.87 1.92 1wyiA1 LYS 58 HB3 0.03 -0.06 0.05 -0.04 1.79 1.78 1wyiA1 LYS 58 HG2 0.03 -0.07 0.00 -0.04 1.46 1.39 1wyiA1 LYS 58 HG3 0.04 0.02 -0.18 -0.04 1.46 1.30 1wyiA1 LYS 58 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1wyiA1 LYS 58 HD3 0.03 -0.01 0.03 -0.04 1.68 1.68 1wyiA1 LYS 58 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1wyiA1 LYS 58 HE3 0.05 -0.09 -0.06 -0.04 2.99 2.84 1wyiA1 ILE 59 H 0.04 0.53 -0.05 -0.55 8.25 8.22 1wyiA1 ILE 59 HA 0.04 0.17 0.84 -0.75 4.18 4.47 1wyiA1 ILE 59 HB 0.05 -0.00 0.02 -0.04 1.89 1.92 1wyiA1 ILE 59 HG12 0.06 0.01 -0.10 -0.04 1.49 1.42 1wyiA1 ILE 59 HG13 0.05 -0.06 -0.08 -0.04 1.21 1.08 1wyiA1 ILE 59 HG23 0.05 0.04 -0.20 -0.04 0.93 0.78 1wyiA1 ILE 59 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 1wyiA1 ALA 60 H 0.03 0.38 0.31 -0.55 8.40 8.58 1wyiA1 ALA 60 HA 0.09 0.23 0.72 -0.75 4.34 4.63 1wyiA1 ALA 60 HB3 0.25 -0.01 0.04 -0.04 1.41 1.65 1wyiA1 VAL 61 H 0.09 0.21 0.26 -0.55 8.24 8.26 1wyiA1 VAL 61 HA -0.07 0.23 0.97 -0.75 4.13 4.51 1wyiA1 VAL 61 HB 0.02 0.03 0.10 -0.04 2.12 2.22 1wyiA1 VAL 61 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 1wyiA1 VAL 61 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1wyiA1 ALA 62 H -0.11 0.72 0.34 -0.55 8.40 8.80 1wyiA1 ALA 62 HA 0.14 0.20 0.83 -0.75 4.34 4.76 1wyiA1 ALA 62 HB3 0.05 -0.03 -0.33 -0.04 1.41 1.06 1wyiA1 ALA 63 H 0.06 0.58 0.25 -0.55 8.40 8.74 1wyiA1 ALA 63 HA -0.02 0.13 0.63 -0.75 4.34 4.33 1wyiA1 ALA 63 HB3 0.01 0.01 0.19 -0.04 1.41 1.58 1wyiA1 GLN 64 H -0.03 0.16 0.17 -0.55 8.47 8.22 1wyiA1 GLN 64 HA -0.04 0.12 0.75 -0.75 4.36 4.44 1wyiA1 GLN 64 HB2 -0.05 -0.05 0.03 -0.04 2.15 2.04 1wyiA1 GLN 64 HB3 -0.08 -0.09 0.11 -0.04 2.02 1.92 1wyiA1 GLN 64 HG2 -0.10 0.00 -0.16 -0.04 2.40 2.10 1wyiA1 GLN 64 HG3 -0.07 0.30 -0.17 -0.04 2.39 2.41 1wyiA1 GLN 64 HE21 0.00 -0.07 -0.32 -0.04 6.97 6.53 1wyiA1 GLN 64 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.50 1wyiA1 ASN 65 H -0.01 0.17 -0.04 -0.55 8.53 8.10 1wyiA1 ASN 65 HA 0.00 0.24 0.43 -0.75 4.76 4.68 1wyiA1 ASN 65 HB2 -0.04 0.18 -0.27 -0.04 2.88 2.70 1wyiA1 ASN 65 HB3 -0.05 -0.07 -0.16 -0.04 2.79 2.48 1wyiA1 ASN 65 HD21 -0.06 0.01 0.00 -0.04 7.03 6.95 1wyiA1 ASN 65 HD22 -0.11 -0.03 -0.05 -0.04 7.74 7.52 1wyiA1 CYS 66 H 0.00 0.35 0.24 -0.55 8.50 8.54 1wyiA1 CYS 66 HA 0.02 0.04 0.41 -0.75 4.58 4.29 1wyiA1 CYS 66 HB2 0.03 -0.04 0.11 -0.04 2.97 3.03 1wyiA1 CYS 66 HB3 0.02 0.13 -0.15 -0.04 2.97 2.93 1wyiA1 TYR 67 H 0.08 0.52 0.38 -0.55 8.29 8.72 1wyiA1 TYR 67 HA -0.15 0.18 0.92 -0.75 4.56 4.76 1wyiA1 TYR 67 HB2 -0.14 -0.01 0.01 -0.04 3.06 2.88 1wyiA1 TYR 67 HB3 -0.19 0.03 -0.03 -0.04 2.98 2.74 1wyiA1 TYR 67 HD2 -0.38 0.05 -0.03 -0.04 7.15 6.75 1wyiA1 TYR 67 HE2 -1.00 0.02 -0.05 -0.04 6.85 5.78 1wyiA1 LYS 68 H -1.44 0.11 0.09 -0.55 8.42 6.63 1wyiA1 LYS 68 HA -0.42 0.23 0.68 -0.75 4.32 4.05 1wyiA1 LYS 68 HB2 -0.34 0.10 0.02 -0.04 1.87 1.61 1wyiA1 LYS 68 HB3 -0.41 -0.01 -0.17 -0.04 1.79 1.15 1wyiA1 LYS 68 HG2 -1.42 -0.06 0.04 -0.04 1.46 -0.01 1wyiA1 LYS 68 HG3 -0.80 0.02 -0.16 -0.04 1.46 0.49 1wyiA1 LYS 68 HD2 -0.27 0.05 -0.03 -0.04 1.69 1.40 1wyiA1 LYS 68 HD3 -0.34 -0.02 0.00 -0.04 1.68 1.29 1wyiA1 LYS 68 HE2 -0.37 -0.02 -0.02 -0.04 2.99 2.54 1wyiA1 LYS 68 HE3 -0.26 0.01 -0.06 -0.04 2.99 2.64 1wyiA1 VAL 69 H -0.38 0.13 -0.24 -0.55 8.24 7.20 1wyiA1 VAL 69 HA -0.45 0.22 0.77 -0.75 4.13 3.92 1wyiA1 VAL 69 HB 0.04 -0.06 -0.11 -0.04 2.12 1.94 1wyiA1 VAL 69 HG13 0.10 -0.06 -0.00 -0.04 0.97 0.96 1wyiA1 VAL 69 HG23 -0.11 0.00 -0.19 -0.04 0.95 0.61 1wyiA1 THR 70 H 0.11 0.19 0.11 -0.55 8.28 8.15 1wyiA1 THR 70 HA 0.17 -0.00 0.40 -0.75 4.39 4.21 1wyiA1 THR 70 HB 0.08 0.01 0.00 -0.04 4.32 4.37 1wyiA1 THR 70 HG23 0.16 0.02 0.03 -0.04 1.22 1.38 1wyiA1 ASN 71 H 0.09 0.21 -0.06 -0.55 8.53 8.23 1wyiA1 ASN 71 HA 0.09 0.13 0.49 -0.75 4.76 4.71 1wyiA1 ASN 71 HB2 0.05 -0.02 -0.08 -0.04 2.88 2.79 1wyiA1 ASN 71 HB3 0.04 -0.02 0.02 -0.04 2.79 2.79 1wyiA1 ASN 71 HD21 0.03 0.04 -0.11 -0.04 7.03 6.96 1wyiA1 ASN 71 HD22 0.04 -0.03 -0.15 -0.04 7.74 7.55 1wyiA1 GLY 72 H 0.06 0.24 0.11 -0.55 8.43 8.31 1wyiA1 GLY 72 HA2 -0.04 0.06 0.28 -0.51 4.01 3.80 1wyiA1 GLY 72 HA3 0.10 0.15 0.49 -0.51 4.01 4.24 1wyiA1 ALA 73 H -0.49 0.19 0.07 -0.55 8.40 7.62 1wyiA1 ALA 73 HA -0.26 0.08 0.49 -0.75 4.34 3.89 1wyiA1 ALA 73 HB3 -0.32 0.02 0.17 -0.04 1.41 1.24 1wyiA1 PHE 74 H -0.15 0.53 0.04 -0.55 8.34 8.22 1wyiA1 PHE 74 HA -0.15 0.20 0.83 -0.75 4.62 4.75 1wyiA1 PHE 74 HB2 -0.21 0.00 -0.05 -0.04 3.15 2.85 1wyiA1 PHE 74 HB3 -0.46 0.01 0.01 -0.04 3.06 2.58 1wyiA1 PHE 74 HD2 -0.11 0.03 -0.22 -0.04 7.28 6.94 1wyiA1 PHE 74 HE2 0.07 0.04 -0.12 -0.04 7.38 7.32 1wyiA1 PHE 74 HZ 0.10 0.02 -0.08 -0.04 7.32 7.32 1wyiA1 THR 75 H -0.06 0.13 -0.06 -0.55 8.28 7.74 1wyiA1 THR 75 HA -0.03 0.02 0.38 -0.75 4.39 4.00 1wyiA1 THR 75 HB -0.03 0.02 0.07 -0.04 4.32 4.34 1wyiA1 THR 75 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1wyiA1 GLY 76 H -0.03 0.12 0.17 -0.55 8.43 8.15 1wyiA1 GLY 76 HA2 -0.04 -0.03 0.38 -0.51 4.01 3.80 1wyiA1 GLY 76 HA3 -0.05 0.11 0.54 -0.51 4.01 4.10 1wyiA1 GLU 77 H -0.05 0.56 -0.38 -0.55 8.60 8.18 1wyiA1 GLU 77 HA -0.08 0.08 0.67 -0.75 4.29 4.21 1wyiA1 GLU 77 HB2 -0.12 0.15 0.01 -0.04 2.09 2.08 1wyiA1 GLU 77 HB3 -0.16 -0.08 -0.01 -0.04 1.99 1.70 1wyiA1 GLU 77 HG2 -0.20 0.12 -0.15 -0.04 2.34 2.07 1wyiA1 GLU 77 HG3 -0.72 -0.07 -0.06 -0.04 2.34 1.45 1wyiA1 ILE 78 H -0.01 0.20 0.17 -0.55 8.25 8.06 1wyiA1 ILE 78 HA 0.02 0.19 0.83 -0.75 4.18 4.46 1wyiA1 ILE 78 HB 0.01 0.01 0.07 -0.04 1.89 1.94 1wyiA1 ILE 78 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.40 1wyiA1 ILE 78 HG13 0.01 -0.08 -0.09 -0.04 1.21 1.02 1wyiA1 ILE 78 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.71 1wyiA1 ILE 78 HD13 -0.00 0.05 -0.00 -0.04 0.88 0.89 1wyiA1 SER 79 H 0.04 0.14 0.20 -0.55 8.46 8.29 1wyiA1 SER 79 HA 0.06 0.20 0.95 -0.75 4.49 4.94 1wyiA1 SER 79 HB2 0.10 0.07 0.17 -0.04 3.95 4.26 1wyiA1 SER 79 HB3 0.07 0.04 -0.01 -0.04 3.93 3.99 1wyiA1 PRO 80 HA 0.03 0.07 0.41 -0.51 4.44 4.43 1wyiA1 PRO 80 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 1wyiA1 PRO 80 HB3 0.01 0.16 0.03 -0.04 2.02 2.17 1wyiA1 PRO 80 HG2 0.37 0.07 -0.11 -0.04 2.03 2.32 1wyiA1 PRO 80 HG3 0.09 0.03 0.03 -0.04 2.03 2.13 1wyiA1 PRO 80 HD2 0.27 0.09 0.04 -0.04 3.68 4.04 1wyiA1 PRO 80 HD3 0.07 0.22 0.25 -0.04 3.65 4.15 1wyiA1 GLY 81 H 0.07 0.09 -0.32 -0.55 8.43 7.72 1wyiA1 GLY 81 HA2 0.00 0.22 0.48 -0.51 4.01 4.20 1wyiA1 GLY 81 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 1wyiA1 MET 82 H 0.03 0.27 -0.13 -0.55 8.47 8.09 1wyiA1 MET 82 HA 0.01 0.10 0.50 -0.75 4.52 4.38 1wyiA1 MET 82 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1wyiA1 MET 82 HB3 0.01 0.02 0.06 -0.04 2.03 2.08 1wyiA1 MET 82 HG2 0.02 0.06 0.06 -0.04 2.63 2.72 1wyiA1 MET 82 HG3 0.03 -0.05 0.18 -0.04 2.56 2.68 1wyiA1 MET 82 HE3 0.02 0.04 0.08 -0.04 2.10 2.20 1wyiA1 ILE 83 H 0.02 0.37 -0.03 -0.55 8.25 8.06 1wyiA1 ILE 83 HA 0.01 -0.04 0.32 -0.75 4.18 3.72 1wyiA1 ILE 83 HB 0.01 0.16 0.08 -0.04 1.89 2.10 1wyiA1 ILE 83 HG12 0.01 -0.07 0.03 -0.04 1.49 1.43 1wyiA1 ILE 83 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 1wyiA1 ILE 83 HG23 0.02 0.04 -0.13 -0.04 0.93 0.82 1wyiA1 ILE 83 HD13 0.02 0.02 -0.06 -0.04 0.88 0.81 1wyiA1 LYS 84 H 0.00 0.43 -0.37 -0.55 8.42 7.93 1wyiA1 LYS 84 HA -0.01 0.36 0.52 -0.75 4.32 4.44 1wyiA1 LYS 84 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.96 1wyiA1 LYS 84 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.70 1wyiA1 LYS 84 HG2 -0.05 0.05 -0.00 -0.04 1.46 1.42 1wyiA1 LYS 84 HG3 -0.03 0.10 0.04 -0.04 1.46 1.52 1wyiA1 LYS 84 HD2 -0.07 0.30 -0.12 -0.04 1.69 1.76 1wyiA1 LYS 84 HD3 -0.04 -0.23 -0.04 -0.04 1.68 1.33 1wyiA1 LYS 84 HE2 -0.03 -0.12 0.01 -0.04 2.99 2.80 1wyiA1 LYS 84 HE3 -0.05 0.02 0.03 -0.04 2.99 2.94 1wyiA1 ASP 85 H 0.00 0.55 -0.12 -0.55 8.40 8.29 1wyiA1 ASP 85 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 1wyiA1 ASP 85 HB2 0.01 0.16 0.25 -0.04 2.71 3.09 1wyiA1 ASP 85 HB3 0.01 0.01 0.22 -0.04 2.70 2.90 1wyiA1 CYS 86 H 0.01 0.37 -0.67 -0.55 8.50 7.66 1wyiA1 CYS 86 HA 0.02 0.10 0.75 -0.75 4.58 4.69 1wyiA1 CYS 86 HB2 0.02 0.07 0.01 -0.04 2.97 3.02 1wyiA1 CYS 86 HB3 0.03 -0.13 0.06 -0.04 2.97 2.89 1wyiA1 GLY 87 H 0.01 0.83 -0.17 -0.55 8.43 8.55 1wyiA1 GLY 87 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1wyiA1 GLY 87 HA3 0.01 0.07 0.57 -0.51 4.01 4.14 1wyiA1 ALA 88 H 0.01 0.26 -0.20 -0.55 8.40 7.92 1wyiA1 ALA 88 HA 0.05 0.02 0.67 -0.75 4.34 4.32 1wyiA1 ALA 88 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.35 1wyiA1 THR 89 H 0.11 0.26 0.32 -0.55 8.28 8.42 1wyiA1 THR 89 HA -0.09 0.23 0.87 -0.75 4.39 4.65 1wyiA1 THR 89 HB -0.22 -0.03 0.21 -0.04 4.32 4.23 1wyiA1 THR 89 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.21 1wyiA1 TRP 90 H 0.18 0.25 0.12 -0.55 7.97 7.97 1wyiA1 TRP 90 HA 0.00 0.28 0.69 -0.75 4.62 4.83 1wyiA1 TRP 90 HB2 0.02 0.00 -0.16 -0.04 3.23 3.06 1wyiA1 TRP 90 HB3 0.04 -0.10 -0.18 -0.04 3.23 2.95 1wyiA1 TRP 90 HD1 0.05 -0.04 -0.30 -0.04 7.22 6.88 1wyiA1 TRP 90 HE1 0.13 0.04 -0.13 -0.04 10.20 10.20 1wyiA1 TRP 90 HE3 0.00 -0.14 -0.41 -0.04 7.59 7.01 1wyiA1 TRP 90 HZ2 0.18 0.05 -0.12 -0.04 7.44 7.51 1wyiA1 TRP 90 HZ3 -0.12 0.02 -0.29 -0.04 7.13 6.70 1wyiA1 TRP 90 HH2 -0.10 0.09 -0.28 -0.04 7.19 6.86 1wyiA1 VAL 91 H 0.35 0.27 -0.04 -0.55 8.24 8.27 1wyiA1 VAL 91 HA 0.10 0.05 0.79 -0.75 4.13 4.31 1wyiA1 VAL 91 HB 0.06 -0.04 -0.26 -0.04 2.12 1.83 1wyiA1 VAL 91 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.72 1wyiA1 VAL 91 HG23 0.03 0.16 -0.28 -0.04 0.95 0.81 1wyiA1 VAL 92 H 0.05 0.59 -0.00 -0.55 8.24 8.33 1wyiA1 VAL 92 HA 0.08 0.16 0.68 -0.75 4.13 4.30 1wyiA1 VAL 92 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 1wyiA1 VAL 92 HG13 0.09 -0.04 -0.14 -0.04 0.97 0.85 1wyiA1 VAL 92 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1wyiA1 LEU 93 H 0.05 0.91 0.30 -0.55 8.37 9.09 1wyiA1 LEU 93 HA 0.03 0.12 0.97 -0.75 4.35 4.71 1wyiA1 LEU 93 HB2 0.01 0.06 -0.09 -0.04 1.64 1.57 1wyiA1 LEU 93 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1wyiA1 LEU 93 HG 0.03 0.02 -0.76 -0.04 1.64 0.89 1wyiA1 LEU 93 HD13 -0.01 0.01 -0.32 -0.04 0.93 0.57 1wyiA1 LEU 93 HD23 0.00 0.02 -0.06 -0.04 0.89 0.82 1wyiA1 GLY 94 H 0.01 0.15 0.12 -0.55 8.43 8.17 1wyiA1 GLY 94 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 1wyiA1 GLY 94 HA3 -0.02 0.24 0.55 -0.51 4.01 4.27 1wyiA1 HIS 95 H 0.11 0.11 -0.22 -0.55 8.41 7.87 1wyiA1 HIS 95 HA -0.02 0.13 0.28 -0.75 4.63 4.27 1wyiA1 HIS 95 HB2 0.00 0.18 0.02 -0.04 3.26 3.42 1wyiA1 HIS 95 HB3 0.02 -0.15 0.05 -0.04 3.20 3.07 1wyiA1 HIS 95 HD2 -0.01 0.11 -0.04 -0.04 6.97 6.98 1wyiA1 HIS 95 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1wyiA1 SER 96 H -0.55 0.21 0.13 -0.55 8.46 7.70 1wyiA1 SER 96 HA -0.25 0.13 0.33 -0.75 4.49 3.95 1wyiA1 SER 96 HB2 0.20 -0.01 0.01 -0.04 3.95 4.11 1wyiA1 SER 96 HB3 -0.09 0.10 0.07 -0.04 3.93 3.97 1wyiA1 GLU 97 H 0.42 0.10 -0.30 -0.55 8.60 8.27 1wyiA1 GLU 97 HA 0.12 0.01 0.47 -0.75 4.29 4.13 1wyiA1 GLU 97 HB2 0.32 0.00 0.02 -0.04 2.09 2.40 1wyiA1 GLU 97 HB3 0.24 0.06 -0.02 -0.04 1.99 2.23 1wyiA1 GLU 97 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 1wyiA1 GLU 97 HG3 0.20 -0.06 -0.01 -0.04 2.34 2.43 1wyiA1 ARG 98 H 0.20 0.20 -0.27 -0.55 8.46 8.04 1wyiA1 ARG 98 HA 0.45 0.07 0.41 -0.75 4.34 4.52 1wyiA1 ARG 98 HB2 0.07 0.08 0.01 -0.04 1.90 2.02 1wyiA1 ARG 98 HB3 0.07 0.01 -0.01 -0.04 1.80 1.83 1wyiA1 ARG 98 HG2 0.13 -0.09 0.05 -0.04 1.67 1.72 1wyiA1 ARG 98 HG3 0.04 0.06 0.07 -0.04 1.67 1.80 1wyiA1 ARG 98 HD2 0.14 -0.10 -0.13 -0.04 3.22 3.09 1wyiA1 ARG 98 HD3 -0.04 0.08 -0.02 -0.04 3.22 3.20 1wyiA1 ARG 99 H -0.09 0.48 -0.20 -0.55 8.46 8.10 1wyiA1 ARG 99 HA -0.06 0.16 0.48 -0.75 4.34 4.16 1wyiA1 ARG 99 HB2 -0.67 -0.03 0.06 -0.04 1.90 1.21 1wyiA1 ARG 99 HB3 -0.29 -0.02 -0.03 -0.04 1.80 1.42 1wyiA1 ARG 99 HG2 -0.09 0.04 -0.06 -0.04 1.67 1.51 1wyiA1 ARG 99 HG3 -0.10 -0.07 -0.16 -0.04 1.67 1.29 1wyiA1 ARG 99 HD2 -0.22 -0.07 -0.12 -0.04 3.22 2.77 1wyiA1 ARG 99 HD3 -0.13 -0.09 -0.03 -0.04 3.22 2.94 1wyiA1 HIS 100 H -0.29 0.64 -0.05 -0.55 8.41 8.16 1wyiA1 HIS 100 HA -0.01 0.15 0.66 -0.75 4.63 4.68 1wyiA1 HIS 100 HB2 -0.03 -0.05 0.17 -0.04 3.26 3.31 1wyiA1 HIS 100 HB3 -0.03 -0.01 0.02 -0.04 3.20 3.14 1wyiA1 HIS 100 HD2 0.00 0.04 -0.10 -0.04 6.97 6.87 1wyiA1 HIS 100 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 1wyiA1 VAL 101 H -0.00 0.12 0.16 -0.55 8.24 7.97 1wyiA1 VAL 101 HA -0.19 0.02 0.40 -0.75 4.13 3.61 1wyiA1 VAL 101 HB -0.55 0.23 0.20 -0.04 2.12 1.96 1wyiA1 VAL 101 HG13 -0.85 -0.01 -0.06 -0.04 0.97 0.01 1wyiA1 VAL 101 HG23 -0.10 -0.04 0.10 -0.04 0.95 0.87 1wyiA1 PHE 102 H -0.05 0.27 -0.29 -0.55 8.34 7.72 1wyiA1 PHE 102 HA 0.02 0.20 0.88 -0.75 4.62 4.96 1wyiA1 PHE 102 HB2 0.00 0.11 0.12 -0.04 3.15 3.34 1wyiA1 PHE 102 HB3 0.01 -0.04 0.12 -0.04 3.06 3.10 1wyiA1 PHE 102 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 1wyiA1 PHE 102 HE2 0.01 -0.05 -0.10 -0.04 7.38 7.20 1wyiA1 PHE 102 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 1wyiA1 GLY 103 H 0.04 0.12 -0.61 -0.55 8.43 7.43 1wyiA1 GLY 103 HA2 0.04 0.18 0.36 -0.51 4.01 4.08 1wyiA1 GLY 103 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1wyiA1 GLU 104 H 0.06 0.52 0.01 -0.55 8.60 8.65 1wyiA1 GLU 104 HA 0.03 0.02 0.55 -0.75 4.29 4.13 1wyiA1 GLU 104 HB2 0.01 -0.12 -0.24 -0.04 2.09 1.71 1wyiA1 GLU 104 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 1wyiA1 GLU 104 HG2 0.06 0.07 -0.09 -0.04 2.34 2.33 1wyiA1 GLU 104 HG3 0.10 0.18 -0.10 -0.04 2.34 2.47 1wyiA1 SER 105 H 0.01 0.08 0.24 -0.55 8.46 8.25 1wyiA1 SER 105 HA 0.00 0.20 0.59 -0.75 4.49 4.53 1wyiA1 SER 105 HB2 0.00 -0.07 0.17 -0.04 3.95 4.02 1wyiA1 SER 105 HB3 0.01 0.21 0.16 -0.04 3.93 4.26 1wyiA1 ASP 106 H -0.00 0.21 0.18 -0.55 8.40 8.24 1wyiA1 ASP 106 HA -0.02 0.14 0.42 -0.75 4.63 4.42 1wyiA1 ASP 106 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.77 1wyiA1 ASP 106 HB3 -0.01 0.09 0.01 -0.04 2.70 2.75 1wyiA1 GLU 107 H -0.01 0.07 -0.10 -0.55 8.60 8.02 1wyiA1 GLU 107 HA -0.02 0.16 0.38 -0.75 4.29 4.07 1wyiA1 GLU 107 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1wyiA1 GLU 107 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 1wyiA1 GLU 107 HG2 -0.03 0.02 -0.21 -0.04 2.34 2.09 1wyiA1 GLU 107 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1wyiA1 LEU 108 H -0.02 0.04 -0.20 -0.55 8.37 7.64 1wyiA1 LEU 108 HA -0.09 0.09 0.44 -0.75 4.35 4.04 1wyiA1 LEU 108 HB2 -0.03 0.01 0.10 -0.04 1.64 1.69 1wyiA1 LEU 108 HB3 -0.02 0.00 0.13 -0.04 1.64 1.72 1wyiA1 LEU 108 HG 0.01 0.04 0.02 -0.04 1.64 1.66 1wyiA1 LEU 108 HD13 -0.01 0.01 -0.23 -0.04 0.93 0.66 1wyiA1 LEU 108 HD23 -0.19 -0.01 0.04 -0.04 0.89 0.68 1wyiA1 ILE 109 H -0.03 0.60 -0.19 -0.55 8.25 8.08 1wyiA1 ILE 109 HA -0.04 -0.02 0.37 -0.75 4.18 3.74 1wyiA1 ILE 109 HB -0.03 0.02 0.13 -0.04 1.89 1.97 1wyiA1 ILE 109 HG12 -0.02 -0.14 0.00 -0.04 1.49 1.29 1wyiA1 ILE 109 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.03 1wyiA1 ILE 109 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.64 1wyiA1 ILE 109 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 1wyiA1 GLY 110 H -0.04 0.84 -0.16 -0.55 8.43 8.52 1wyiA1 GLY 110 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 1wyiA1 GLY 110 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 1wyiA1 GLN 111 H -0.07 0.34 -0.37 -0.55 8.47 7.83 1wyiA1 GLN 111 HA -0.06 0.09 0.58 -0.75 4.36 4.22 1wyiA1 GLN 111 HB2 -0.14 0.05 0.17 -0.04 2.15 2.19 1wyiA1 GLN 111 HB3 -0.13 -0.04 0.08 -0.04 2.02 1.89 1wyiA1 GLN 111 HG2 -0.06 -0.02 0.01 -0.04 2.40 2.29 1wyiA1 GLN 111 HG3 -0.06 0.14 0.06 -0.04 2.39 2.50 1wyiA1 GLN 111 HE21 -0.05 -0.06 -0.06 -0.04 6.97 6.77 1wyiA1 GLN 111 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.60 1wyiA1 LYS 112 H -0.10 0.46 -0.10 -0.55 8.42 8.13 1wyiA1 LYS 112 HA -0.11 0.02 0.36 -0.75 4.32 3.83 1wyiA1 LYS 112 HB2 -0.06 0.08 0.06 -0.04 1.87 1.91 1wyiA1 LYS 112 HB3 -0.05 -0.01 -0.16 -0.04 1.79 1.53 1wyiA1 LYS 112 HG2 -0.20 -0.15 -0.18 -0.04 1.46 0.88 1wyiA1 LYS 112 HG3 -0.15 0.20 0.00 -0.04 1.46 1.48 1wyiA1 LYS 112 HD2 -0.04 -0.10 -0.03 -0.04 1.69 1.48 1wyiA1 LYS 112 HD3 -0.03 0.05 0.02 -0.04 1.68 1.69 1wyiA1 LYS 112 HE2 0.04 0.03 0.18 -0.04 2.99 3.20 1wyiA1 LYS 112 HE3 -0.03 -0.09 -0.04 -0.04 2.99 2.79 1wyiA1 VAL 113 H -0.06 0.49 -0.20 -0.55 8.24 7.93 1wyiA1 VAL 113 HA -0.06 0.00 0.33 -0.75 4.13 3.66 1wyiA1 VAL 113 HB -0.07 0.15 0.12 -0.04 2.12 2.27 1wyiA1 VAL 113 HG13 -0.14 0.04 -0.18 -0.04 0.97 0.66 1wyiA1 VAL 113 HG23 -0.06 0.07 -0.04 -0.04 0.95 0.89 1wyiA1 ALA 114 H -0.05 0.39 -0.15 -0.55 8.40 8.04 1wyiA1 ALA 114 HA -0.08 0.23 0.47 -0.75 4.34 4.21 1wyiA1 ALA 114 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.47 1wyiA1 HIS 115 H 0.03 0.35 -0.39 -0.55 8.41 7.86 1wyiA1 HIS 115 HA -0.07 0.03 0.49 -0.75 4.63 4.32 1wyiA1 HIS 115 HB2 -0.10 0.12 0.17 -0.04 3.26 3.42 1wyiA1 HIS 115 HB3 -0.10 0.01 0.20 -0.04 3.20 3.26 1wyiA1 HIS 115 HD2 -0.05 0.02 0.01 -0.04 6.97 6.89 1wyiA1 HIS 115 HE1 -0.02 -0.10 -0.30 -0.04 7.75 7.28 1wyiA1 ALA 116 H 0.04 0.95 0.06 -0.55 8.40 8.90 1wyiA1 ALA 116 HA -0.01 -0.10 0.29 -0.75 4.34 3.76 1wyiA1 ALA 116 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1wyiA1 LEU 117 H -0.10 0.61 -0.27 -0.55 8.37 8.07 1wyiA1 LEU 117 HA -0.14 0.19 0.42 -0.75 4.35 4.06 1wyiA1 LEU 117 HB2 -0.12 0.14 0.16 -0.04 1.64 1.77 1wyiA1 LEU 117 HB3 -0.14 -0.13 0.01 -0.04 1.64 1.34 1wyiA1 LEU 117 HG -0.14 0.06 0.04 -0.04 1.64 1.55 1wyiA1 LEU 117 HD13 -0.24 0.00 0.00 -0.04 0.93 0.66 1wyiA1 LEU 117 HD23 -0.17 0.05 -0.04 -0.04 0.89 0.68 1wyiA1 ALA 118 H -0.14 0.54 -0.12 -0.55 8.40 8.13 1wyiA1 ALA 118 HA -0.11 -0.03 0.43 -0.75 4.34 3.87 1wyiA1 ALA 118 HB3 -0.16 -0.01 0.16 -0.04 1.41 1.36 1wyiA1 GLU 119 H -0.23 0.62 -0.38 -0.55 8.60 8.07 1wyiA1 GLU 119 HA -0.16 -0.02 0.42 -0.75 4.29 3.78 1wyiA1 GLU 119 HB2 -0.17 0.18 0.05 -0.04 2.09 2.11 1wyiA1 GLU 119 HB3 -0.10 -0.06 -0.04 -0.04 1.99 1.75 1wyiA1 GLU 119 HG2 -0.61 0.06 -0.10 -0.04 2.34 1.66 1wyiA1 GLU 119 HG3 -0.17 -0.20 -0.12 -0.04 2.34 1.82 1wyiA1 GLY 120 H -0.13 0.56 -0.68 -0.55 8.43 7.63 1wyiA1 GLY 120 HA2 -0.12 0.00 0.27 -0.51 4.01 3.65 1wyiA1 GLY 120 HA3 -0.10 -0.02 0.44 -0.51 4.01 3.82 1wyiA1 LEU 121 H -0.14 0.39 -0.01 -0.55 8.37 8.05 1wyiA1 LEU 121 HA -0.20 0.17 0.85 -0.75 4.35 4.41 1wyiA1 LEU 121 HB2 -0.09 -0.02 -0.22 -0.04 1.64 1.27 1wyiA1 LEU 121 HB3 -0.10 -0.05 -0.17 -0.04 1.64 1.28 1wyiA1 LEU 121 HG -0.06 -0.04 -0.41 -0.04 1.64 1.09 1wyiA1 LEU 121 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.70 1wyiA1 LEU 121 HD23 -0.01 -0.04 -0.12 -0.04 0.89 0.68 1wyiA1 GLY 122 H -0.53 0.54 0.16 -0.55 8.43 8.05 1wyiA1 GLY 122 HA2 -0.61 0.17 0.62 -0.51 4.01 3.68 1wyiA1 GLY 122 HA3 -1.68 0.01 0.41 -0.51 4.01 2.25 1wyiA1 VAL 123 H -0.04 0.62 0.34 -0.55 8.24 8.61 1wyiA1 VAL 123 HA 0.19 0.08 0.93 -0.75 4.13 4.58 1wyiA1 VAL 123 HB -0.05 -0.01 0.06 -0.04 2.12 2.07 1wyiA1 VAL 123 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.64 1wyiA1 VAL 123 HG23 -0.08 0.06 -0.40 -0.04 0.95 0.49 1wyiA1 ILE 124 H 0.25 0.53 0.10 -0.55 8.25 8.58 1wyiA1 ILE 124 HA 0.05 0.20 0.75 -0.75 4.18 4.42 1wyiA1 ILE 124 HB 0.07 -0.10 0.06 -0.04 1.89 1.87 1wyiA1 ILE 124 HG12 -0.37 0.08 -0.17 -0.04 1.49 0.99 1wyiA1 ILE 124 HG13 0.06 -0.03 -0.24 -0.04 1.21 0.96 1wyiA1 ILE 124 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.61 1wyiA1 ILE 124 HD13 -0.08 -0.01 -0.23 -0.04 0.88 0.51 1wyiA1 ALA 125 H 0.04 0.61 0.25 -0.55 8.40 8.75 1wyiA1 ALA 125 HA 0.01 0.10 0.72 -0.75 4.34 4.42 1wyiA1 ALA 125 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1wyiA1 CYS 126 H 0.01 0.83 0.37 -0.55 8.50 9.16 1wyiA1 CYS 126 HA -0.01 0.18 0.88 -0.75 4.58 4.88 1wyiA1 CYS 126 HB2 -0.03 -0.01 -0.48 -0.04 2.97 2.41 1wyiA1 CYS 126 HB3 -0.10 -0.06 -0.10 -0.04 2.97 2.67 1wyiA1 ILE 127 H -0.00 0.65 0.42 -0.55 8.25 8.78 1wyiA1 ILE 127 HA -0.00 0.22 0.90 -0.75 4.18 4.54 1wyiA1 ILE 127 HB 0.05 -0.15 0.14 -0.04 1.89 1.90 1wyiA1 ILE 127 HG12 0.03 0.06 -0.10 -0.04 1.49 1.44 1wyiA1 ILE 127 HG13 0.05 0.12 -0.05 -0.04 1.21 1.29 1wyiA1 ILE 127 HG23 -0.02 0.01 -0.32 -0.04 0.93 0.56 1wyiA1 ILE 127 HD13 0.22 -0.06 -0.15 -0.04 0.88 0.85 1wyiA1 GLY 128 H 0.08 0.15 0.11 -0.55 8.43 8.22 1wyiA1 GLY 128 HA2 0.30 -0.06 0.39 -0.51 4.01 4.13 1wyiA1 GLY 128 HA3 -0.03 0.36 0.92 -0.51 4.01 4.75 1wyiA1 GLU 129 H 0.34 0.14 0.18 -0.55 8.60 8.71 1wyiA1 GLU 129 HA 0.12 0.16 0.77 -0.75 4.29 4.58 1wyiA1 GLU 129 HB2 0.06 -0.02 -0.03 -0.04 2.09 2.05 1wyiA1 GLU 129 HB3 0.10 0.04 0.05 -0.04 1.99 2.14 1wyiA1 GLU 129 HG2 0.19 0.14 -0.27 -0.04 2.34 2.36 1wyiA1 GLU 129 HG3 -0.01 -0.02 -0.25 -0.04 2.34 2.01 1wyiA1 LYS 130 H 0.06 0.13 0.13 -0.55 8.42 8.19 1wyiA1 LYS 130 HA 0.01 0.14 0.27 -0.75 4.32 3.98 1wyiA1 LYS 130 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1wyiA1 LYS 130 HB3 -0.05 -0.11 0.14 -0.04 1.79 1.73 1wyiA1 LYS 130 HG2 -0.35 0.08 0.04 -0.04 1.46 1.18 1wyiA1 LYS 130 HG3 -0.40 0.04 0.00 -0.04 1.46 1.06 1wyiA1 LYS 130 HD2 -0.16 0.10 0.01 -0.04 1.69 1.60 1wyiA1 LYS 130 HD3 0.02 -0.00 0.05 -0.04 1.68 1.71 1wyiA1 LYS 130 HE2 -0.03 -0.18 0.02 -0.04 2.99 2.77 1wyiA1 LYS 130 HE3 -0.06 0.06 0.02 -0.04 2.99 2.97 1wyiA1 LEU 131 H 0.03 0.26 0.10 -0.55 8.37 8.21 1wyiA1 LEU 131 HA 0.23 0.11 0.43 -0.75 4.35 4.37 1wyiA1 LEU 131 HB2 0.08 0.13 0.16 -0.04 1.64 1.98 1wyiA1 LEU 131 HB3 0.04 -0.04 0.16 -0.04 1.64 1.76 1wyiA1 LEU 131 HG 0.06 -0.05 -0.20 -0.04 1.64 1.41 1wyiA1 LEU 131 HD13 0.18 0.04 0.07 -0.04 0.93 1.18 1wyiA1 LEU 131 HD23 0.05 0.03 0.02 -0.04 0.89 0.94 1wyiA1 ASP 132 H 0.01 0.14 -0.01 -0.55 8.40 8.00 1wyiA1 ASP 132 HA 0.00 0.15 0.41 -0.75 4.63 4.44 1wyiA1 ASP 132 HB2 -0.00 0.09 0.02 -0.04 2.71 2.78 1wyiA1 ASP 132 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 1wyiA1 GLU 133 H 0.01 0.04 -0.45 -0.55 8.60 7.65 1wyiA1 GLU 133 HA -0.02 0.11 0.37 -0.75 4.29 4.01 1wyiA1 GLU 133 HB2 0.03 0.06 -0.05 -0.04 2.09 2.09 1wyiA1 GLU 133 HB3 -0.00 0.01 -0.08 -0.04 1.99 1.88 1wyiA1 GLU 133 HG2 0.01 0.09 -0.00 -0.04 2.34 2.39 1wyiA1 GLU 133 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1wyiA1 ARG 134 H -0.01 0.38 -0.40 -0.55 8.46 7.87 1wyiA1 ARG 134 HA -0.21 -0.06 0.48 -0.75 4.34 3.80 1wyiA1 ARG 134 HB2 -0.27 0.01 0.03 -0.04 1.90 1.63 1wyiA1 ARG 134 HB3 -0.09 0.19 0.16 -0.04 1.80 2.02 1wyiA1 ARG 134 HG2 -0.86 0.03 -0.09 -0.04 1.67 0.71 1wyiA1 ARG 134 HG3 -0.49 0.03 -0.14 -0.04 1.67 1.03 1wyiA1 ARG 134 HD2 -0.67 -0.09 0.02 -0.04 3.22 2.44 1wyiA1 ARG 134 HD3 -2.51 -0.04 -0.04 -0.04 3.22 0.59 1wyiA1 GLU 135 H -0.04 0.57 -0.00 -0.55 8.60 8.57 1wyiA1 GLU 135 HA -0.07 0.04 0.35 -0.75 4.29 3.86 1wyiA1 GLU 135 HB2 -0.02 0.01 0.18 -0.04 2.09 2.21 1wyiA1 GLU 135 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 1wyiA1 GLU 135 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1wyiA1 GLU 135 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.24 1wyiA1 ALA 136 H -0.05 0.22 -0.50 -0.55 8.40 7.53 1wyiA1 ALA 136 HA -0.03 0.14 0.58 -0.75 4.34 4.27 1wyiA1 ALA 136 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1wyiA1 GLY 137 H -0.09 0.24 -0.24 -0.55 8.43 7.79 1wyiA1 GLY 137 HA2 -0.11 0.02 0.35 -0.51 4.01 3.76 1wyiA1 GLY 137 HA3 -0.07 0.21 0.73 -0.51 4.01 4.37 1wyiA1 ILE 138 H -0.07 0.42 0.08 -0.55 8.25 8.13 1wyiA1 ILE 138 HA -0.06 0.14 0.55 -0.75 4.18 4.05 1wyiA1 ILE 138 HB -0.04 0.05 0.10 -0.04 1.89 1.97 1wyiA1 ILE 138 HG12 -0.03 0.00 -0.12 -0.04 1.49 1.30 1wyiA1 ILE 138 HG13 -0.02 0.00 -0.00 -0.04 1.21 1.15 1wyiA1 ILE 138 HG23 -0.03 -0.07 0.12 -0.04 0.93 0.92 1wyiA1 ILE 138 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 1wyiA1 THR 139 H -0.12 0.18 -0.47 -0.55 8.28 7.32 1wyiA1 THR 139 HA -0.08 -0.02 0.29 -0.75 4.39 3.82 1wyiA1 THR 139 HB -0.16 0.04 0.05 -0.04 4.32 4.21 1wyiA1 THR 139 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.92 1wyiA1 GLU 140 H -0.21 0.19 -0.18 -0.55 8.60 7.85 1wyiA1 GLU 140 HA -0.83 0.08 0.32 -0.75 4.29 3.10 1wyiA1 GLU 140 HB2 -0.25 0.02 0.00 -0.04 2.09 1.82 1wyiA1 GLU 140 HB3 -0.63 0.07 0.01 -0.04 1.99 1.40 1wyiA1 GLU 140 HG2 -0.20 -0.14 0.06 -0.04 2.34 2.02 1wyiA1 GLU 140 HG3 -0.12 0.09 0.05 -0.04 2.34 2.33 1wyiA1 LYS 141 H -0.15 0.09 -0.17 -0.55 8.42 7.63 1wyiA1 LYS 141 HA 0.01 0.07 0.36 -0.75 4.32 4.01 1wyiA1 LYS 141 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1wyiA1 LYS 141 HB3 -0.04 0.00 0.17 -0.04 1.79 1.88 1wyiA1 LYS 141 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 1wyiA1 LYS 141 HG3 0.04 0.02 -0.00 -0.04 1.46 1.47 1wyiA1 LYS 141 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1wyiA1 LYS 141 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1wyiA1 LYS 141 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1wyiA1 LYS 141 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1wyiA1 VAL 142 H -0.07 0.62 -0.06 -0.55 8.24 8.17 1wyiA1 VAL 142 HA -0.00 0.01 0.38 -0.75 4.13 3.76 1wyiA1 VAL 142 HB -0.02 0.08 0.10 -0.04 2.12 2.24 1wyiA1 VAL 142 HG13 0.04 -0.05 -0.14 -0.04 0.97 0.78 1wyiA1 VAL 142 HG23 -0.01 0.00 0.04 -0.04 0.95 0.95 1wyiA1 VAL 143 H -0.13 0.68 -0.04 -0.55 8.24 8.20 1wyiA1 VAL 143 HA -0.02 -0.05 0.44 -0.75 4.13 3.75 1wyiA1 VAL 143 HB -0.23 0.13 0.05 -0.04 2.12 2.03 1wyiA1 VAL 143 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1wyiA1 VAL 143 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97 1wyiA1 PHE 144 H -0.10 0.62 -0.23 -0.55 8.34 8.09 1wyiA1 PHE 144 HA -0.63 0.07 0.58 -0.75 4.62 3.89 1wyiA1 PHE 144 HB2 0.03 0.12 0.13 -0.04 3.15 3.39 1wyiA1 PHE 144 HB3 0.15 -0.03 -0.01 -0.04 3.06 3.13 1wyiA1 PHE 144 HD2 -0.05 -0.02 -0.18 -0.04 7.28 6.99 1wyiA1 PHE 144 HE2 0.09 -0.02 -0.20 -0.04 7.38 7.21 1wyiA1 PHE 144 HZ 0.11 -0.02 -0.07 -0.04 7.32 7.30 1wyiA1 GLU 145 H 0.05 0.55 0.03 -0.55 8.60 8.68 1wyiA1 GLU 145 HA 0.06 0.05 0.43 -0.75 4.29 4.08 1wyiA1 GLU 145 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 1wyiA1 GLU 145 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 1wyiA1 GLU 145 HG2 0.08 -0.03 0.04 -0.04 2.34 2.38 1wyiA1 GLU 145 HG3 0.08 0.32 0.16 -0.04 2.34 2.85 1wyiA1 GLN 146 H -0.04 0.39 -0.17 -0.55 8.47 8.11 1wyiA1 GLN 146 HA -0.03 0.02 0.45 -0.75 4.36 4.04 1wyiA1 GLN 146 HB2 -0.04 0.02 0.10 -0.04 2.15 2.20 1wyiA1 GLN 146 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1wyiA1 GLN 146 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.34 1wyiA1 GLN 146 HG3 -0.00 0.31 0.14 -0.04 2.39 2.79 1wyiA1 GLN 146 HE21 0.06 0.22 0.05 -0.04 6.97 7.26 1wyiA1 GLN 146 HE22 0.03 -0.03 0.02 -0.04 7.69 7.66 1wyiA1 THR 147 H -0.21 0.44 -0.19 -0.55 8.28 7.76 1wyiA1 THR 147 HA -0.14 0.05 0.37 -0.75 4.39 3.91 1wyiA1 THR 147 HB -0.97 0.06 0.14 -0.04 4.32 3.51 1wyiA1 THR 147 HG23 -0.48 0.00 -0.14 -0.04 1.22 0.56 1wyiA1 LYS 148 H -0.42 0.64 -0.24 -0.55 8.42 7.85 1wyiA1 LYS 148 HA 0.03 0.05 0.36 -0.75 4.32 4.00 1wyiA1 LYS 148 HB2 0.22 0.08 0.10 -0.04 1.87 2.23 1wyiA1 LYS 148 HB3 0.05 0.07 0.14 -0.04 1.79 2.02 1wyiA1 LYS 148 HG2 0.20 -0.05 -0.23 -0.04 1.46 1.35 1wyiA1 LYS 148 HG3 0.45 0.02 -0.00 -0.04 1.46 1.89 1wyiA1 LYS 148 HD2 0.19 -0.02 -0.03 -0.04 1.69 1.79 1wyiA1 LYS 148 HD3 0.12 -0.03 -0.07 -0.04 1.68 1.66 1wyiA1 LYS 148 HE2 0.17 0.02 -0.03 -0.04 2.99 3.11 1wyiA1 LYS 148 HE3 0.11 -0.04 -0.03 -0.04 2.99 2.99 1wyiA1 VAL 149 H -0.03 0.44 -0.23 -0.55 8.24 7.87 1wyiA1 VAL 149 HA 0.03 0.01 0.35 -0.75 4.13 3.77 1wyiA1 VAL 149 HB -0.02 0.16 0.11 -0.04 2.12 2.33 1wyiA1 VAL 149 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1wyiA1 VAL 149 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1wyiA1 ILE 150 H -0.04 0.31 -0.47 -0.55 8.25 7.50 1wyiA1 ILE 150 HA -0.06 0.03 0.39 -0.75 4.18 3.79 1wyiA1 ILE 150 HB 0.00 0.13 0.11 -0.04 1.89 2.09 1wyiA1 ILE 150 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.23 1wyiA1 ILE 150 HG13 -0.04 0.20 0.00 -0.04 1.21 1.33 1wyiA1 ILE 150 HG23 -0.14 -0.01 -0.19 -0.04 0.93 0.55 1wyiA1 ILE 150 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 1wyiA1 ALA 151 H 0.10 0.56 -0.10 -0.55 8.40 8.41 1wyiA1 ALA 151 HA 0.28 0.04 0.43 -0.75 4.34 4.33 1wyiA1 ALA 151 HB3 0.62 -0.00 0.04 -0.04 1.41 2.03 1wyiA1 ASP 152 H 0.13 0.68 -0.06 -0.55 8.40 8.60 1wyiA1 ASP 152 HA 0.10 0.06 0.37 -0.75 4.63 4.41 1wyiA1 ASP 152 HB2 0.05 0.03 0.02 -0.04 2.71 2.76 1wyiA1 ASP 152 HB3 0.06 -0.07 0.07 -0.04 2.70 2.71 1wyiA1 ASN 153 H -0.01 0.25 -0.71 -0.55 8.53 7.51 1wyiA1 ASN 153 HA -0.04 0.10 0.71 -0.75 4.76 4.78 1wyiA1 ASN 153 HB2 -0.06 0.10 0.12 -0.04 2.88 2.99 1wyiA1 ASN 153 HB3 -0.07 -0.15 0.19 -0.04 2.79 2.72 1wyiA1 ASN 153 HD21 -0.02 -0.19 -0.04 -0.04 7.03 6.74 1wyiA1 ASN 153 HD22 -0.03 0.37 0.14 -0.04 7.74 8.18 1wyiA1 VAL 154 H -0.08 0.53 -0.49 -0.55 8.24 7.65 1wyiA1 VAL 154 HA -0.26 0.14 0.96 -0.75 4.13 4.21 1wyiA1 VAL 154 HB -0.62 0.05 0.13 -0.04 2.12 1.63 1wyiA1 VAL 154 HG13 -1.24 -0.01 -0.36 -0.04 0.97 -0.68 1wyiA1 VAL 154 HG23 -0.59 0.05 -0.16 -0.04 0.95 0.21 1wyiA1 LYS 155 H -0.13 0.21 0.02 -0.55 8.42 7.96 1wyiA1 LYS 155 HA 0.01 0.23 0.79 -0.75 4.32 4.59 1wyiA1 LYS 155 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1wyiA1 LYS 155 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.74 1wyiA1 LYS 155 HG2 -0.08 -0.01 -0.06 -0.04 1.46 1.28 1wyiA1 LYS 155 HG3 -0.04 -0.02 -0.08 -0.04 1.46 1.27 1wyiA1 LYS 155 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.57 1wyiA1 LYS 155 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.56 1wyiA1 LYS 155 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1wyiA1 LYS 155 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1wyiA1 ASP 156 H -0.20 0.16 -0.28 -0.55 8.40 7.53 1wyiA1 ASP 156 HA 0.06 0.08 0.58 -0.75 4.63 4.59 1wyiA1 ASP 156 HB2 -0.04 0.13 -0.26 -0.04 2.71 2.50 1wyiA1 ASP 156 HB3 -0.08 0.03 0.06 -0.04 2.70 2.66 1wyiA1 TRP 157 H 0.32 0.19 0.03 -0.55 7.97 7.96 1wyiA1 TRP 157 HA 0.01 0.19 0.59 -0.75 4.62 4.66 1wyiA1 TRP 157 HB2 0.02 -0.04 0.04 -0.04 3.23 3.21 1wyiA1 TRP 157 HB3 0.03 0.10 0.08 -0.04 3.23 3.40 1wyiA1 TRP 157 HD1 0.02 -0.03 -0.13 -0.04 7.22 7.04 1wyiA1 TRP 157 HE1 0.07 0.12 -0.05 -0.04 10.20 10.30 1wyiA1 TRP 157 HE3 0.03 0.07 -0.07 -0.04 7.59 7.57 1wyiA1 TRP 157 HZ2 0.15 -0.02 -0.07 -0.04 7.44 7.47 1wyiA1 TRP 157 HZ3 0.03 -0.01 -0.18 -0.04 7.13 6.92 1wyiA1 TRP 157 HH2 0.04 -0.04 -0.14 -0.04 7.19 7.01 1wyiA1 SER 158 H 0.10 0.01 -0.30 -0.55 8.46 7.72 1wyiA1 SER 158 HA 0.11 0.13 0.40 -0.75 4.49 4.37 1wyiA1 SER 158 HB2 0.00 0.07 -0.09 -0.04 3.95 3.89 1wyiA1 SER 158 HB3 0.05 0.05 0.04 -0.04 3.93 4.02 1wyiA1 LYS 159 H -0.05 0.10 -0.23 -0.55 8.42 7.68 1wyiA1 LYS 159 HA -0.20 0.16 0.50 -0.75 4.32 4.02 1wyiA1 LYS 159 HB2 -0.17 0.04 0.02 -0.04 1.87 1.72 1wyiA1 LYS 159 HB3 -0.28 0.05 0.07 -0.04 1.79 1.58 1wyiA1 LYS 159 HG2 -0.11 -0.13 -0.11 -0.04 1.46 1.06 1wyiA1 LYS 159 HG3 -0.15 0.04 -0.09 -0.04 1.46 1.22 1wyiA1 LYS 159 HD2 -0.30 0.05 -0.24 -0.04 1.69 1.16 1wyiA1 LYS 159 HD3 -0.26 0.02 -0.10 -0.04 1.68 1.30 1wyiA1 LYS 159 HE2 -0.10 -0.05 -0.09 -0.04 2.99 2.71 1wyiA1 LYS 159 HE3 -0.12 -0.01 -0.09 -0.04 2.99 2.74 1wyiA1 VAL 160 H 0.06 0.36 -0.67 -0.55 8.24 7.45 1wyiA1 VAL 160 HA 0.16 0.14 1.09 -0.75 4.13 4.77 1wyiA1 VAL 160 HB -0.14 0.04 0.06 -0.04 2.12 2.03 1wyiA1 VAL 160 HG13 -0.35 -0.04 -0.11 -0.04 0.97 0.44 1wyiA1 VAL 160 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.66 1wyiA1 VAL 161 H 0.13 0.45 0.36 -0.55 8.24 8.63 1wyiA1 VAL 161 HA 0.08 0.23 0.80 -0.75 4.13 4.49 1wyiA1 VAL 161 HB -0.31 0.06 0.04 -0.04 2.12 1.88 1wyiA1 VAL 161 HG13 -0.36 0.01 -0.21 -0.04 0.97 0.36 1wyiA1 VAL 161 HG23 -0.58 -0.04 -0.24 -0.04 0.95 0.05 1wyiA1 LEU 162 H 0.05 0.79 0.34 -0.55 8.37 9.01 1wyiA1 LEU 162 HA 0.06 0.30 1.03 -0.75 4.35 4.99 1wyiA1 LEU 162 HB2 0.10 0.12 0.11 -0.04 1.64 1.93 1wyiA1 LEU 162 HB3 0.04 -0.10 -0.10 -0.04 1.64 1.45 1wyiA1 LEU 162 HG 0.34 0.03 -0.12 -0.04 1.64 1.85 1wyiA1 LEU 162 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.84 1wyiA1 LEU 162 HD23 0.11 0.02 -0.03 -0.04 0.89 0.96 1wyiA1 ALA 163 H 0.02 0.61 0.21 -0.55 8.40 8.70 1wyiA1 ALA 163 HA 0.05 0.36 0.85 -0.75 4.34 4.85 1wyiA1 ALA 163 HB3 0.01 -0.02 -0.19 -0.04 1.41 1.17 1wyiA1 TYR 164 H 0.11 0.62 0.16 -0.55 8.29 8.63 1wyiA1 TYR 164 HA -0.05 0.09 0.78 -0.75 4.56 4.64 1wyiA1 TYR 164 HB2 -0.19 0.06 -0.07 -0.04 3.06 2.82 1wyiA1 TYR 164 HB3 -0.11 0.05 0.07 -0.04 2.98 2.96 1wyiA1 TYR 164 HD2 0.21 0.02 -0.14 -0.04 7.15 7.20 1wyiA1 TYR 164 HE2 0.29 -0.10 -0.06 -0.04 6.85 6.94 1wyiA1 GLU 165 H -0.33 0.80 0.32 -0.55 8.60 8.84 1wyiA1 GLU 165 HA -0.53 0.18 0.86 -0.75 4.29 4.04 1wyiA1 GLU 165 HB2 -0.25 0.24 0.24 -0.04 2.09 2.28 1wyiA1 GLU 165 HB3 -0.30 -0.14 -0.04 -0.04 1.99 1.47 1wyiA1 GLU 165 HG2 -0.28 0.19 -0.01 -0.04 2.34 2.20 1wyiA1 GLU 165 HG3 -0.22 0.05 -0.23 -0.04 2.34 1.89 1wyiA1 PRO 166 HA -0.22 0.09 0.51 -0.51 4.44 4.31 1wyiA1 PRO 166 HB2 -1.36 -0.05 0.13 -0.04 2.28 0.96 1wyiA1 PRO 166 HB3 0.04 0.10 0.03 -0.04 2.02 2.15 1wyiA1 PRO 166 HG2 -0.49 -0.02 0.02 -0.04 2.03 1.51 1wyiA1 PRO 166 HG3 -0.19 0.06 0.04 -0.04 2.03 1.89 1wyiA1 PRO 166 HD2 -0.62 0.18 -0.06 -0.04 3.68 3.14 1wyiA1 PRO 166 HD3 -0.70 0.21 -0.11 -0.04 3.65 3.01 1wyiA1 VAL 167 H -0.18 0.61 -0.14 -0.55 8.24 7.99 1wyiA1 VAL 167 HA -0.20 0.05 0.25 -0.75 4.13 3.48 1wyiA1 VAL 167 HB 0.00 0.06 -0.28 -0.04 2.12 1.86 1wyiA1 VAL 167 HG13 -0.15 -0.01 -0.04 -0.04 0.97 0.73 1wyiA1 VAL 167 HG23 0.01 0.06 -0.08 -0.04 0.95 0.90 1wyiA1 TRP 168 H -0.03 0.17 -0.55 -0.55 7.97 7.01 1wyiA1 TRP 168 HA -0.03 -0.04 0.27 -0.75 4.62 4.07 1wyiA1 TRP 168 HB2 0.01 0.00 -0.02 -0.04 3.23 3.18 1wyiA1 TRP 168 HB3 0.00 0.18 -0.35 -0.04 3.23 3.01 1wyiA1 TRP 168 HD1 0.07 0.20 0.06 -0.04 7.22 7.51 1wyiA1 TRP 168 HE1 0.34 0.01 -0.02 -0.04 10.20 10.49 1wyiA1 TRP 168 HE3 0.03 -0.01 -0.43 -0.04 7.59 7.14 1wyiA1 TRP 168 HZ2 0.20 0.03 -0.08 -0.04 7.44 7.54 1wyiA1 TRP 168 HZ3 0.05 0.05 -0.31 -0.04 7.13 6.87 1wyiA1 TRP 168 HH2 0.09 -0.06 -0.03 -0.04 7.19 7.14 1wyiA1 ALA 169 H -0.80 0.76 -0.40 -0.55 8.40 7.41 1wyiA1 ALA 169 HA -0.16 0.16 0.75 -0.75 4.34 4.34 1wyiA1 ALA 169 HB3 -0.97 -0.01 -0.03 -0.04 1.41 0.35 1wyiA1 ILE 170 H -0.19 0.47 -0.34 -0.55 8.25 7.64 1wyiA1 ILE 170 HA -0.12 0.08 0.90 -0.75 4.18 4.29 1wyiA1 ILE 170 HB -0.13 0.17 0.21 -0.04 1.89 2.11 1wyiA1 ILE 170 HG12 -0.14 -0.01 -0.02 -0.04 1.49 1.28 1wyiA1 ILE 170 HG13 -0.26 0.04 -0.22 -0.04 1.21 0.73 1wyiA1 ILE 170 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1wyiA1 ILE 170 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1wyiA1 GLY 171 H -0.05 0.16 0.11 -0.55 8.43 8.10 1wyiA1 GLY 171 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 1wyiA1 GLY 171 HA3 -0.02 0.06 0.36 -0.51 4.01 3.89 1wyiA1 THR 172 H -0.01 -0.12 -0.16 -0.55 8.28 7.43 1wyiA1 THR 172 HA 0.01 0.26 0.93 -0.75 4.39 4.83 1wyiA1 THR 172 HB 0.06 -0.03 0.04 -0.04 4.32 4.35 1wyiA1 THR 172 HG23 0.01 0.11 -0.22 -0.04 1.22 1.07 1wyiA1 GLY 173 H 0.01 -0.06 0.10 -0.55 8.43 7.94 1wyiA1 GLY 173 HA2 0.02 0.01 0.29 -0.51 4.01 3.81 1wyiA1 GLY 173 HA3 0.03 0.23 0.76 -0.51 4.01 4.52 1wyiA1 LYS 174 H 0.06 0.00 -0.01 -0.55 8.42 7.91 1wyiA1 LYS 174 HA 0.13 0.19 0.84 -0.75 4.32 4.73 1wyiA1 LYS 174 HB2 0.31 0.12 0.06 -0.04 1.87 2.31 1wyiA1 LYS 174 HB3 0.42 -0.00 -0.02 -0.04 1.79 2.15 1wyiA1 LYS 174 HG2 0.15 -0.01 -0.23 -0.04 1.46 1.32 1wyiA1 LYS 174 HG3 0.22 -0.01 -0.06 -0.04 1.46 1.56 1wyiA1 LYS 174 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 1wyiA1 LYS 174 HD3 0.10 0.23 -0.49 -0.04 1.68 1.47 1wyiA1 LYS 174 HE2 0.06 0.04 -0.14 -0.04 2.99 2.92 1wyiA1 LYS 174 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.91 1wyiA1 THR 175 H 0.16 0.24 0.15 -0.55 8.28 8.28 1wyiA1 THR 175 HA -0.00 0.17 0.93 -0.75 4.39 4.73 1wyiA1 THR 175 HB 0.04 0.03 0.02 -0.04 4.32 4.37 1wyiA1 THR 175 HG23 0.04 0.02 -0.17 -0.04 1.22 1.06 1wyiA1 ALA 176 H -0.05 0.19 0.16 -0.55 8.40 8.15 1wyiA1 ALA 176 HA 0.43 0.11 0.82 -0.75 4.34 4.95 1wyiA1 ALA 176 HB3 -0.21 0.01 0.04 -0.04 1.41 1.21 1wyiA1 THR 177 H 0.23 0.11 0.16 -0.55 8.28 8.23 1wyiA1 THR 177 HA 0.06 0.24 0.64 -0.75 4.39 4.58 1wyiA1 THR 177 HB 0.05 0.09 0.16 -0.04 4.32 4.58 1wyiA1 THR 177 HG23 0.10 0.05 0.02 -0.04 1.22 1.35 1wyiA1 PRO 178 HA -0.13 0.12 0.48 -0.51 4.44 4.41 1wyiA1 PRO 178 HB2 -0.03 0.16 -0.06 -0.04 2.28 2.30 1wyiA1 PRO 178 HB3 -0.05 0.05 0.06 -0.04 2.02 2.03 1wyiA1 PRO 178 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 1wyiA1 PRO 178 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 1wyiA1 PRO 178 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 1wyiA1 PRO 178 HD3 -0.00 0.20 0.19 -0.04 3.65 3.99 1wyiA1 GLN 179 H 0.03 0.11 -0.22 -0.55 8.47 7.84 1wyiA1 GLN 179 HA 0.01 0.19 0.49 -0.75 4.36 4.30 1wyiA1 GLN 179 HB2 0.04 -0.08 0.10 -0.04 2.15 2.17 1wyiA1 GLN 179 HB3 0.03 0.06 -0.01 -0.04 2.02 2.05 1wyiA1 GLN 179 HG2 0.02 0.06 0.03 -0.04 2.40 2.46 1wyiA1 GLN 179 HG3 0.01 0.08 0.03 -0.04 2.39 2.47 1wyiA1 GLN 179 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1wyiA1 GLN 179 HE22 0.01 0.09 -0.02 -0.04 7.69 7.73 1wyiA1 GLN 180 H 0.09 0.08 -0.11 -0.55 8.47 7.99 1wyiA1 GLN 180 HA 0.07 0.10 0.47 -0.75 4.36 4.24 1wyiA1 GLN 180 HB2 0.14 0.02 0.10 -0.04 2.15 2.38 1wyiA1 GLN 180 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 1wyiA1 GLN 180 HG2 0.19 -0.07 0.13 -0.04 2.40 2.61 1wyiA1 GLN 180 HG3 0.41 0.08 -0.08 -0.04 2.39 2.76 1wyiA1 GLN 180 HE21 0.08 0.08 0.05 -0.04 6.97 7.14 1wyiA1 GLN 180 HE22 0.06 0.01 0.05 -0.04 7.69 7.77 1wyiA1 ALA 181 H 0.08 0.13 -0.87 -0.55 8.40 7.19 1wyiA1 ALA 181 HA 0.36 0.01 0.44 -0.75 4.34 4.40 1wyiA1 ALA 181 HB3 -0.20 0.10 0.08 -0.04 1.41 1.35 1wyiA1 GLN 182 H -0.00 0.52 0.02 -0.55 8.47 8.46 1wyiA1 GLN 182 HA -0.01 0.05 0.35 -0.75 4.36 3.99 1wyiA1 GLN 182 HB2 -0.03 0.07 0.18 -0.04 2.15 2.33 1wyiA1 GLN 182 HB3 0.01 0.11 0.28 -0.04 2.02 2.38 1wyiA1 GLN 182 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1wyiA1 GLN 182 HG3 0.03 -0.01 -0.27 -0.04 2.39 2.09 1wyiA1 GLN 182 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 1wyiA1 GLN 182 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1wyiA1 GLU 183 H 0.05 0.55 -0.17 -0.55 8.60 8.49 1wyiA1 GLU 183 HA 0.03 0.04 0.35 -0.75 4.29 3.95 1wyiA1 GLU 183 HB2 0.03 0.04 0.09 -0.04 2.09 2.20 1wyiA1 GLU 183 HB3 0.05 0.08 0.10 -0.04 1.99 2.18 1wyiA1 GLU 183 HG2 -0.01 -0.02 -0.27 -0.04 2.34 2.00 1wyiA1 GLU 183 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1wyiA1 VAL 184 H 0.07 0.37 -0.40 -0.55 8.24 7.73 1wyiA1 VAL 184 HA -0.10 -0.02 0.44 -0.75 4.13 3.70 1wyiA1 VAL 184 HB -0.11 0.23 0.12 -0.04 2.12 2.32 1wyiA1 VAL 184 HG13 -1.21 -0.02 -0.23 -0.04 0.97 -0.53 1wyiA1 VAL 184 HG23 -0.12 -0.01 0.01 -0.04 0.95 0.80 1wyiA1 HIS 185 H 0.27 0.50 -0.05 -0.55 8.41 8.58 1wyiA1 HIS 185 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1wyiA1 HIS 185 HB2 0.04 -0.05 0.02 -0.04 3.26 3.24 1wyiA1 HIS 185 HB3 0.05 0.26 0.00 -0.04 3.20 3.46 1wyiA1 HIS 185 HD2 0.18 0.22 0.01 -0.04 6.97 7.33 1wyiA1 HIS 185 HE1 0.18 -0.13 -0.95 -0.04 7.75 6.81 1wyiA1 GLU 186 H 0.10 0.61 -0.34 -0.55 8.60 8.43 1wyiA1 GLU 186 HA 0.07 0.07 0.38 -0.75 4.29 4.05 1wyiA1 GLU 186 HB2 0.06 0.19 0.17 -0.04 2.09 2.46 1wyiA1 GLU 186 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 1wyiA1 GLU 186 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1wyiA1 GLU 186 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 1wyiA1 LYS 187 H 0.07 0.41 -0.03 -0.55 8.42 8.31 1wyiA1 LYS 187 HA 0.18 0.03 0.42 -0.75 4.32 4.19 1wyiA1 LYS 187 HB2 0.12 0.08 0.10 -0.04 1.87 2.13 1wyiA1 LYS 187 HB3 0.43 -0.06 0.02 -0.04 1.79 2.14 1wyiA1 LYS 187 HG2 0.05 0.32 0.19 -0.04 1.46 1.99 1wyiA1 LYS 187 HG3 0.01 -0.10 0.02 -0.04 1.46 1.35 1wyiA1 LYS 187 HD2 0.17 -0.04 0.01 -0.04 1.69 1.80 1wyiA1 LYS 187 HD3 0.11 0.00 -0.00 -0.04 1.68 1.75 1wyiA1 LYS 187 HE2 0.03 0.05 0.01 -0.04 2.99 3.04 1wyiA1 LYS 187 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.90 1wyiA1 LEU 188 H 0.10 0.52 -0.28 -0.55 8.37 8.17 1wyiA1 LEU 188 HA 0.24 -0.03 0.38 -0.75 4.35 4.19 1wyiA1 LEU 188 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 1wyiA1 LEU 188 HB3 0.02 0.05 -0.07 -0.04 1.64 1.59 1wyiA1 LEU 188 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 1wyiA1 LEU 188 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1wyiA1 LEU 188 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 1wyiA1 ARG 189 H 0.08 0.52 -0.20 -0.55 8.46 8.30 1wyiA1 ARG 189 HA 0.01 0.09 0.65 -0.75 4.34 4.34 1wyiA1 ARG 189 HB2 0.05 0.13 0.18 -0.04 1.90 2.21 1wyiA1 ARG 189 HB3 0.03 0.00 0.10 -0.04 1.80 1.89 1wyiA1 ARG 189 HG2 -0.02 -0.20 0.02 -0.04 1.67 1.43 1wyiA1 ARG 189 HG3 -0.01 0.16 0.18 -0.04 1.67 1.96 1wyiA1 ARG 189 HD2 0.02 -0.13 -0.01 -0.04 3.22 3.05 1wyiA1 ARG 189 HD3 0.00 0.11 0.00 -0.04 3.22 3.29 1wyiA1 GLY 190 H 0.08 0.47 -0.16 -0.55 8.43 8.27 1wyiA1 GLY 190 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1wyiA1 GLY 190 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1wyiA1 TRP 191 H 0.15 0.57 -0.17 -0.55 7.97 7.98 1wyiA1 TRP 191 HA -0.35 0.00 0.40 -0.75 4.62 3.92 1wyiA1 TRP 191 HB2 -0.53 0.02 0.06 -0.04 3.23 2.74 1wyiA1 TRP 191 HB3 -0.17 0.14 0.06 -0.04 3.23 3.23 1wyiA1 TRP 191 HD1 -1.96 -0.04 -0.02 -0.04 7.22 5.16 1wyiA1 TRP 191 HE1 -0.19 -0.03 -0.04 -0.04 10.20 9.90 1wyiA1 TRP 191 HE3 -0.11 0.08 -0.44 -0.04 7.59 7.07 1wyiA1 TRP 191 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 1wyiA1 TRP 191 HZ3 0.08 0.04 -0.17 -0.04 7.13 7.04 1wyiA1 TRP 191 HH2 0.06 0.04 -0.06 -0.04 7.19 7.20 1wyiA1 LEU 192 H 0.12 0.41 -0.33 -0.55 8.37 8.02 1wyiA1 LEU 192 HA -0.00 0.03 0.39 -0.75 4.35 4.01 1wyiA1 LEU 192 HB2 -0.11 0.14 0.22 -0.04 1.64 1.84 1wyiA1 LEU 192 HB3 -0.31 -0.09 -0.05 -0.04 1.64 1.14 1wyiA1 LEU 192 HG 0.07 0.36 0.14 -0.04 1.64 2.17 1wyiA1 LEU 192 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.56 1wyiA1 LEU 192 HD23 -0.10 -0.04 -0.09 -0.04 0.89 0.63 1wyiA1 LYS 193 H -0.11 0.66 -0.01 -0.55 8.42 8.40 1wyiA1 LYS 193 HA -0.14 0.07 -0.03 -0.75 4.32 3.48 1wyiA1 LYS 193 HB2 -0.08 0.10 0.10 -0.04 1.87 1.95 1wyiA1 LYS 193 HB3 -0.09 0.06 0.07 -0.04 1.79 1.78 1wyiA1 LYS 193 HG2 -0.09 -0.00 -0.23 -0.04 1.46 1.11 1wyiA1 LYS 193 HG3 -0.08 -0.15 -0.01 -0.04 1.46 1.19 1wyiA1 LYS 193 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.57 1wyiA1 LYS 193 HD3 -0.05 0.07 -0.04 -0.04 1.68 1.63 1wyiA1 LYS 193 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1wyiA1 LYS 193 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 1wyiA1 SER 194 H -0.22 0.40 -0.47 -0.55 8.46 7.61 1wyiA1 SER 194 HA -0.19 0.04 0.46 -0.75 4.49 4.05 1wyiA1 SER 194 HB2 -0.18 -0.07 0.04 -0.04 3.95 3.69 1wyiA1 SER 194 HB3 -0.34 0.14 0.11 -0.04 3.93 3.81 1wyiA1 ASN 195 H -0.63 0.62 -0.04 -0.55 8.53 7.94 1wyiA1 ASN 195 HA -0.44 0.10 0.79 -0.75 4.76 4.46 1wyiA1 ASN 195 HB2 -2.07 0.13 0.08 -0.04 2.88 0.98 1wyiA1 ASN 195 HB3 -1.01 -0.07 0.05 -0.04 2.79 1.72 1wyiA1 ASN 195 HD21 -1.23 -0.12 -0.01 -0.04 7.03 5.63 1wyiA1 ASN 195 HD22 -2.25 0.35 0.17 -0.04 7.74 5.97 1wyiA1 VAL 196 H -0.31 0.99 0.02 -0.55 8.24 8.39 1wyiA1 VAL 196 HA -0.08 0.16 0.91 -0.75 4.13 4.37 1wyiA1 VAL 196 HB -0.27 -0.13 0.14 -0.04 2.12 1.81 1wyiA1 VAL 196 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.65 1wyiA1 VAL 196 HG23 -0.09 -0.00 -0.06 -0.04 0.95 0.76 1wyiA1 SER 197 H -0.19 0.25 0.04 -0.55 8.46 8.02 1wyiA1 SER 197 HA -0.10 0.20 0.44 -0.75 4.49 4.28 1wyiA1 SER 197 HB2 -0.06 -0.00 0.15 -0.04 3.95 4.00 1wyiA1 SER 197 HB3 -0.06 0.20 -0.30 -0.04 3.93 3.72 1wyiA1 ASP 198 H -0.07 0.20 0.16 -0.55 8.40 8.13 1wyiA1 ASP 198 HA -0.08 0.08 0.41 -0.75 4.63 4.28 1wyiA1 ASP 198 HB2 -0.04 -0.06 0.13 -0.04 2.71 2.70 1wyiA1 ASP 198 HB3 -0.04 0.06 0.03 -0.04 2.70 2.70 1wyiA1 ALA 199 H -0.05 0.08 -0.12 -0.55 8.40 7.76 1wyiA1 ALA 199 HA -0.03 0.13 0.34 -0.75 4.34 4.02 1wyiA1 ALA 199 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 1wyiA1 VAL 200 H -0.09 0.05 -0.22 -0.55 8.24 7.44 1wyiA1 VAL 200 HA -0.09 0.04 0.29 -0.75 4.13 3.61 1wyiA1 VAL 200 HB -0.27 0.02 0.04 -0.04 2.12 1.87 1wyiA1 VAL 200 HG13 -0.88 0.02 -0.19 -0.04 0.97 -0.11 1wyiA1 VAL 200 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.82 1wyiA1 ALA 201 H -0.17 0.47 -0.28 -0.55 8.40 7.87 1wyiA1 ALA 201 HA -0.18 0.01 0.39 -0.75 4.34 3.81 1wyiA1 ALA 201 HB3 -0.11 0.00 0.11 -0.04 1.41 1.38 1wyiA1 GLN 202 H -0.06 0.39 -0.22 -0.55 8.47 8.03 1wyiA1 GLN 202 HA -0.02 0.08 0.57 -0.75 4.36 4.24 1wyiA1 GLN 202 HB2 -0.02 -0.06 0.06 -0.04 2.15 2.08 1wyiA1 GLN 202 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1wyiA1 GLN 202 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 1wyiA1 GLN 202 HG3 -0.01 -0.04 -0.09 -0.04 2.39 2.22 1wyiA1 GLN 202 HE21 0.01 -0.07 -0.25 -0.04 6.97 6.62 1wyiA1 GLN 202 HE22 -0.01 0.05 -0.17 -0.04 7.69 7.52 1wyiA1 SER 203 H -0.03 0.37 -0.11 -0.55 8.46 8.15 1wyiA1 SER 203 HA 0.03 0.12 0.71 -0.75 4.49 4.60 1wyiA1 SER 203 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 1wyiA1 SER 203 HB3 0.02 -0.07 -0.04 -0.04 3.93 3.80 1wyiA1 THR 204 H -0.04 0.61 0.08 -0.55 8.28 8.38 1wyiA1 THR 204 HA 0.10 0.04 0.43 -0.75 4.39 4.20 1wyiA1 THR 204 HB -0.12 -0.01 0.08 -0.04 4.32 4.23 1wyiA1 THR 204 HG23 0.11 -0.00 -0.22 -0.04 1.22 1.07 1wyiA1 ARG 205 H 0.07 0.16 0.28 -0.55 8.46 8.41 1wyiA1 ARG 205 HA 0.04 0.14 0.58 -0.75 4.34 4.35 1wyiA1 ARG 205 HB2 -0.04 -0.03 0.19 -0.04 1.90 1.98 1wyiA1 ARG 205 HB3 -0.04 -0.09 -0.07 -0.04 1.80 1.56 1wyiA1 ARG 205 HG2 0.06 0.19 -0.03 -0.04 1.67 1.85 1wyiA1 ARG 205 HG3 0.05 0.01 -0.05 -0.04 1.67 1.63 1wyiA1 ARG 205 HD2 0.08 -0.10 0.04 -0.04 3.22 3.20 1wyiA1 ARG 205 HD3 0.07 0.02 0.16 -0.04 3.22 3.43 1wyiA1 ILE 206 H 0.07 0.26 0.11 -0.55 8.25 8.14 1wyiA1 ILE 206 HA 0.05 0.17 0.93 -0.75 4.18 4.57 1wyiA1 ILE 206 HB 0.21 0.19 0.29 -0.04 1.89 2.54 1wyiA1 ILE 206 HG12 0.04 -0.04 -0.20 -0.04 1.49 1.25 1wyiA1 ILE 206 HG13 0.05 0.24 -0.17 -0.04 1.21 1.28 1wyiA1 ILE 206 HG23 -0.21 -0.06 -0.13 -0.04 0.93 0.49 1wyiA1 ILE 206 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1wyiA1 ILE 207 H 0.05 0.76 0.18 -0.55 8.25 8.69 1wyiA1 ILE 207 HA 0.09 0.12 0.71 -0.75 4.18 4.34 1wyiA1 ILE 207 HB 0.05 -0.05 -0.78 -0.04 1.89 1.06 1wyiA1 ILE 207 HG12 -0.01 0.29 -0.17 -0.04 1.49 1.56 1wyiA1 ILE 207 HG13 0.07 -0.18 -0.39 -0.04 1.21 0.67 1wyiA1 ILE 207 HG23 -0.01 0.02 -0.28 -0.04 0.93 0.62 1wyiA1 ILE 207 HD13 0.07 0.04 -0.33 -0.04 0.88 0.63 1wyiA1 TYR 208 H 0.19 0.81 0.34 -0.55 8.29 9.08 1wyiA1 TYR 208 HA 0.40 0.07 0.77 -0.75 4.56 5.04 1wyiA1 TYR 208 HB2 0.07 0.08 0.13 -0.04 3.06 3.30 1wyiA1 TYR 208 HB3 0.36 0.04 0.21 -0.04 2.98 3.55 1wyiA1 TYR 208 HD2 0.40 0.08 -0.07 -0.04 7.15 7.52 1wyiA1 TYR 208 HE2 0.16 0.07 -0.18 -0.04 6.85 6.85 1wyiA1 GLY 209 H -0.29 0.69 0.29 -0.55 8.43 8.57 1wyiA1 GLY 209 HA2 -0.07 0.26 0.88 -0.51 4.01 4.58 1wyiA1 GLY 209 HA3 -0.17 -0.04 0.21 -0.51 4.01 3.50 1wyiA1 GLY 210 H -1.63 0.05 -0.19 -0.55 8.43 6.11 1wyiA1 GLY 210 HA2 -0.37 0.13 0.73 -0.51 4.01 3.99 1wyiA1 GLY 210 HA3 -0.64 -0.00 0.31 -0.51 4.01 3.17 1wyiA1 SER 211 H -0.06 0.11 0.11 -0.55 8.46 8.08 1wyiA1 SER 211 HA -0.01 -0.05 0.38 -0.75 4.49 4.06 1wyiA1 SER 211 HB2 -0.03 0.02 0.16 -0.04 3.95 4.06 1wyiA1 SER 211 HB3 0.02 0.02 0.20 -0.04 3.93 4.13 1wyiA1 VAL 212 H 0.00 0.08 0.21 -0.55 8.24 7.99 1wyiA1 VAL 212 HA -0.05 0.15 0.92 -0.75 4.13 4.39 1wyiA1 VAL 212 HB -0.07 -0.07 0.07 -0.04 2.12 2.02 1wyiA1 VAL 212 HG13 -0.72 -0.01 -0.22 -0.04 0.97 -0.02 1wyiA1 VAL 212 HG23 0.21 0.13 -0.30 -0.04 0.95 0.95 1wyiA1 THR 213 H -0.09 0.19 0.15 -0.55 8.28 7.98 1wyiA1 THR 213 HA -0.04 0.25 0.84 -0.75 4.39 4.69 1wyiA1 THR 213 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1wyiA1 THR 213 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 1wyiA1 GLY 214 H -0.03 0.21 0.10 -0.55 8.43 8.17 1wyiA1 GLY 214 HA2 -0.06 0.14 0.23 -0.51 4.01 3.81 1wyiA1 GLY 214 HA3 -0.03 0.10 0.30 -0.51 4.01 3.88 1wyiA1 ALA 215 H -0.03 -0.09 -0.65 -0.55 8.40 7.08 1wyiA1 ALA 215 HA -0.02 0.25 0.64 -0.75 4.34 4.45 1wyiA1 ALA 215 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1wyiA1 THR 216 H -0.05 0.17 -0.01 -0.55 8.28 7.84 1wyiA1 THR 216 HA -0.01 0.26 1.00 -0.75 4.39 4.89 1wyiA1 THR 216 HB -0.01 0.02 0.17 -0.04 4.32 4.46 1wyiA1 THR 216 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.08 1wyiA1 CYS 217 H -0.08 0.32 -0.06 -0.55 8.50 8.13 1wyiA1 CYS 217 HA -0.21 0.04 0.38 -0.75 4.58 4.03 1wyiA1 CYS 217 HB2 -0.11 0.08 -0.01 -0.04 2.97 2.89 1wyiA1 CYS 217 HB3 -0.30 -0.06 -0.08 -0.04 2.97 2.49 1wyiA1 LYS 218 H 0.01 0.12 -0.29 -0.55 8.42 7.70 1wyiA1 LYS 218 HA 0.04 0.27 0.35 -0.75 4.32 4.23 1wyiA1 LYS 218 HB2 0.00 -0.05 0.05 -0.04 1.87 1.82 1wyiA1 LYS 218 HB3 0.00 0.01 -0.10 -0.04 1.79 1.66 1wyiA1 LYS 218 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1wyiA1 LYS 218 HG3 -0.01 0.17 0.06 -0.04 1.46 1.63 1wyiA1 LYS 218 HD2 -0.01 -0.03 0.09 -0.04 1.69 1.70 1wyiA1 LYS 218 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1wyiA1 LYS 218 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.89 1wyiA1 LYS 218 HE3 -0.03 0.08 0.04 -0.04 2.99 3.04 1wyiA1 GLU 219 H 0.02 0.06 -0.24 -0.55 8.60 7.89 1wyiA1 GLU 219 HA 0.01 0.10 0.38 -0.75 4.29 4.02 1wyiA1 GLU 219 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1wyiA1 GLU 219 HB3 0.01 -0.03 0.04 -0.04 1.99 1.96 1wyiA1 GLU 219 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1wyiA1 GLU 219 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 1wyiA1 LEU 220 H 0.07 0.36 -0.03 -0.55 8.37 8.22 1wyiA1 LEU 220 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 1wyiA1 LEU 220 HB2 0.45 0.08 0.11 -0.04 1.64 2.23 1wyiA1 LEU 220 HB3 0.21 -0.01 0.02 -0.04 1.64 1.82 1wyiA1 LEU 220 HG 0.01 0.04 0.10 -0.04 1.64 1.74 1wyiA1 LEU 220 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.95 1wyiA1 LEU 220 HD23 -0.34 -0.03 0.00 -0.04 0.89 0.48 1wyiA1 ALA 221 H 0.30 0.58 -0.24 -0.55 8.40 8.51 1wyiA1 ALA 221 HA 0.04 0.02 0.34 -0.75 4.34 3.99 1wyiA1 ALA 221 HB3 0.13 -0.01 -0.09 -0.04 1.41 1.40 1wyiA1 SER 222 H 0.03 0.42 -0.21 -0.55 8.46 8.15 1wyiA1 SER 222 HA -0.01 0.05 0.35 -0.75 4.49 4.13 1wyiA1 SER 222 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 1wyiA1 SER 222 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 1wyiA1 GLN 223 H -0.01 0.37 -0.57 -0.55 8.47 7.71 1wyiA1 GLN 223 HA -0.02 -0.04 0.46 -0.75 4.36 4.01 1wyiA1 GLN 223 HB2 -0.09 0.12 0.19 -0.04 2.15 2.34 1wyiA1 GLN 223 HB3 -0.06 -0.21 0.12 -0.04 2.02 1.83 1wyiA1 GLN 223 HG2 -0.04 0.21 0.17 -0.04 2.40 2.70 1wyiA1 GLN 223 HG3 -0.08 -0.12 0.13 -0.04 2.39 2.28 1wyiA1 GLN 223 HE21 -0.01 -0.09 -0.08 -0.04 6.97 6.75 1wyiA1 GLN 223 HE22 -0.01 0.27 -0.08 -0.04 7.69 7.83 1wyiA1 PRO 224 HA 0.01 0.19 0.50 -0.51 4.44 4.63 1wyiA1 PRO 224 HB2 0.01 -0.11 0.14 -0.04 2.28 2.28 1wyiA1 PRO 224 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1wyiA1 PRO 224 HG2 0.00 -0.05 0.12 -0.04 2.03 2.06 1wyiA1 PRO 224 HG3 0.00 0.12 0.14 -0.04 2.03 2.26 1wyiA1 PRO 224 HD2 -0.00 -0.06 0.25 -0.04 3.68 3.83 1wyiA1 PRO 224 HD3 -0.01 0.21 0.30 -0.04 3.65 4.11 1wyiA1 ASP 225 H 0.01 -0.01 -0.05 -0.55 8.40 7.81 1wyiA1 ASP 225 HA 0.05 0.26 0.59 -0.75 4.63 4.78 1wyiA1 ASP 225 HB2 0.08 -0.10 -0.04 -0.04 2.71 2.62 1wyiA1 ASP 225 HB3 0.14 0.04 -0.04 -0.04 2.70 2.80 1wyiA1 VAL 226 H -0.05 0.28 -0.64 -0.55 8.24 7.28 1wyiA1 VAL 226 HA -0.11 0.22 0.93 -0.75 4.13 4.41 1wyiA1 VAL 226 HB -0.14 0.26 0.21 -0.04 2.12 2.41 1wyiA1 VAL 226 HG13 -0.24 -0.07 -0.01 -0.04 0.97 0.61 1wyiA1 VAL 226 HG23 -0.60 -0.07 -0.11 -0.04 0.95 0.12 1wyiA1 ASP 227 H 0.03 0.35 0.06 -0.55 8.40 8.29 1wyiA1 ASP 227 HA 0.12 0.32 0.94 -0.75 4.63 5.27 1wyiA1 ASP 227 HB2 0.04 -0.07 0.08 -0.04 2.71 2.73 1wyiA1 ASP 227 HB3 0.09 0.14 0.06 -0.04 2.70 2.95 1wyiA1 GLY 228 H -0.30 0.16 -0.07 -0.55 8.43 7.68 1wyiA1 GLY 228 HA2 -1.39 0.04 0.38 -0.51 4.01 2.53 1wyiA1 GLY 228 HA3 -0.41 0.20 0.67 -0.51 4.01 3.95 1wyiA1 PHE 229 H -0.19 0.62 0.49 -0.55 8.34 8.72 1wyiA1 PHE 229 HA 0.11 0.23 1.04 -0.75 4.62 5.25 1wyiA1 PHE 229 HB2 0.01 -0.00 0.03 -0.04 3.15 3.14 1wyiA1 PHE 229 HB3 0.09 -0.05 -0.00 -0.04 3.06 3.06 1wyiA1 PHE 229 HD2 0.22 0.07 -0.03 -0.04 7.28 7.50 1wyiA1 PHE 229 HE2 0.22 -0.02 -0.07 -0.04 7.38 7.47 1wyiA1 PHE 229 HZ 0.11 0.11 0.03 -0.04 7.32 7.53 1wyiA1 LEU 230 H 0.23 0.64 0.07 -0.55 8.37 8.76 1wyiA1 LEU 230 HA 0.14 0.10 0.61 -0.75 4.35 4.45 1wyiA1 LEU 230 HB2 0.09 0.05 -0.15 -0.04 1.64 1.59 1wyiA1 LEU 230 HB3 0.06 -0.05 0.03 -0.04 1.64 1.65 1wyiA1 LEU 230 HG 0.11 -0.03 -0.19 -0.04 1.64 1.48 1wyiA1 LEU 230 HD13 0.08 0.02 -0.17 -0.04 0.93 0.83 1wyiA1 LEU 230 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.81 1wyiA1 VAL 231 H 0.21 0.71 0.11 -0.55 8.24 8.71 1wyiA1 VAL 231 HA 0.10 0.06 0.64 -0.75 4.13 4.19 1wyiA1 VAL 231 HB 0.39 0.05 0.05 -0.04 2.12 2.57 1wyiA1 VAL 231 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.86 1wyiA1 VAL 231 HG23 0.12 0.03 -0.09 -0.04 0.95 0.98 1wyiA1 GLY 232 H 0.07 0.04 0.10 -0.55 8.43 8.09 1wyiA1 GLY 232 HA2 0.08 0.39 0.79 -0.51 4.01 4.76 1wyiA1 GLY 232 HA3 0.06 -0.04 0.38 -0.51 4.01 3.90 1wyiA1 GLY 233 H 0.03 0.13 0.13 -0.55 8.43 8.17 1wyiA1 GLY 233 HA2 0.02 0.16 0.30 -0.51 4.01 3.98 1wyiA1 GLY 233 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 1wyiA1 ALA 234 H 0.04 0.07 -0.17 -0.55 8.40 7.79 1wyiA1 ALA 234 HA 0.03 0.05 0.37 -0.75 4.34 4.03 1wyiA1 ALA 234 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 1wyiA1 SER 235 H 0.10 0.52 -0.70 -0.55 8.46 7.84 1wyiA1 SER 235 HA 0.13 0.07 0.35 -0.75 4.49 4.29 1wyiA1 SER 235 HB2 -0.19 -0.04 0.01 -0.04 3.95 3.69 1wyiA1 SER 235 HB3 0.18 -0.03 -0.23 -0.04 3.93 3.80 1wyiA1 LEU 236 H -0.06 0.37 -0.46 -0.55 8.37 7.67 1wyiA1 LEU 236 HA -0.52 0.17 0.66 -0.75 4.35 3.92 1wyiA1 LEU 236 HB2 -0.11 0.11 0.06 -0.04 1.64 1.66 1wyiA1 LEU 236 HB3 -0.22 -0.08 0.07 -0.04 1.64 1.38 1wyiA1 LEU 236 HG -0.08 0.04 -0.11 -0.04 1.64 1.45 1wyiA1 LEU 236 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1wyiA1 LEU 236 HD23 -0.45 0.02 -0.10 -0.04 0.89 0.33 1wyiA1 LYS 237 H -0.04 0.31 -0.28 -0.55 8.42 7.85 1wyiA1 LYS 237 HA -0.08 0.32 1.00 -0.75 4.32 4.81 1wyiA1 LYS 237 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 1wyiA1 LYS 237 HB3 -0.04 0.05 -0.07 -0.04 1.79 1.69 1wyiA1 LYS 237 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 1wyiA1 LYS 237 HG3 0.03 -0.16 0.00 -0.04 1.46 1.29 1wyiA1 LYS 237 HD2 0.00 -0.09 0.00 -0.04 1.69 1.57 1wyiA1 LYS 237 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1wyiA1 LYS 237 HE2 -0.03 0.06 -0.05 -0.04 2.99 2.94 1wyiA1 LYS 237 HE3 -0.02 0.06 -0.10 -0.04 2.99 2.89 1wyiA1 PRO 238 HA 0.04 0.15 0.42 -0.51 4.44 4.54 1wyiA1 PRO 238 HB2 0.01 -0.03 0.06 -0.04 2.28 2.27 1wyiA1 PRO 238 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1wyiA1 PRO 238 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 1wyiA1 PRO 238 HG3 -0.02 0.12 0.08 -0.04 2.03 2.18 1wyiA1 PRO 238 HD2 -0.02 0.05 0.21 -0.04 3.68 3.89 1wyiA1 PRO 238 HD3 -0.04 0.21 0.22 -0.04 3.65 4.01 1wyiA1 GLU 239 H 0.03 0.11 -0.34 -0.55 8.60 7.85 1wyiA1 GLU 239 HA 0.02 0.05 0.35 -0.75 4.29 3.97 1wyiA1 GLU 239 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 1wyiA1 GLU 239 HB3 0.04 0.11 0.00 -0.04 1.99 2.10 1wyiA1 GLU 239 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 1wyiA1 GLU 239 HG3 -0.00 0.08 0.11 -0.04 2.34 2.49 1wyiA1 PHE 240 H 0.19 0.67 -0.47 -0.55 8.34 8.18 1wyiA1 PHE 240 HA 0.02 -0.07 0.26 -0.75 4.62 4.07 1wyiA1 PHE 240 HB2 0.03 0.14 0.10 -0.04 3.15 3.37 1wyiA1 PHE 240 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1wyiA1 PHE 240 HD2 0.07 -0.05 -0.20 -0.04 7.28 7.06 1wyiA1 PHE 240 HE2 0.07 0.04 -0.21 -0.04 7.38 7.23 1wyiA1 PHE 240 HZ 0.01 0.13 -0.32 -0.04 7.32 7.10 1wyiA1 VAL 241 H 0.11 0.62 -0.24 -0.55 8.24 8.18 1wyiA1 VAL 241 HA -0.03 0.10 0.34 -0.75 4.13 3.79 1wyiA1 VAL 241 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 1wyiA1 VAL 241 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 1wyiA1 VAL 241 HG23 0.08 0.03 -0.01 -0.04 0.95 1.02 1wyiA1 ASP 242 H -0.00 0.16 -0.18 -0.55 8.40 7.83 1wyiA1 ASP 242 HA -0.02 0.11 0.32 -0.75 4.63 4.28 1wyiA1 ASP 242 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1wyiA1 ASP 242 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 1wyiA1 ILE 243 H -0.08 0.41 -0.36 -0.55 8.25 7.68 1wyiA1 ILE 243 HA -0.04 -0.02 0.37 -0.75 4.18 3.73 1wyiA1 ILE 243 HB -0.23 0.22 -0.01 -0.04 1.89 1.82 1wyiA1 ILE 243 HG12 -0.16 -0.07 -0.40 -0.04 1.49 0.82 1wyiA1 ILE 243 HG13 -0.07 0.06 -0.16 -0.04 1.21 1.00 1wyiA1 ILE 243 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 1wyiA1 ILE 243 HD13 -0.04 -0.04 -0.27 -0.04 0.88 0.49 1wyiA1 ILE 244 H -0.16 0.39 -0.33 -0.55 8.25 7.60 1wyiA1 ILE 244 HA -0.02 0.01 0.33 -0.75 4.18 3.75 1wyiA1 ILE 244 HB -0.08 0.23 0.15 -0.04 1.89 2.15 1wyiA1 ILE 244 HG12 -0.43 -0.05 -0.06 -0.04 1.49 0.91 1wyiA1 ILE 244 HG13 -0.51 0.34 -0.02 -0.04 1.21 0.98 1wyiA1 ILE 244 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1wyiA1 ILE 244 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1wyiA1 ASN 245 H -0.02 0.23 -0.83 -0.55 8.53 7.35 1wyiA1 ASN 245 HA -0.05 0.18 0.82 -0.75 4.76 4.95 1wyiA1 ASN 245 HB2 -0.03 0.02 0.09 -0.04 2.88 2.92 1wyiA1 ASN 245 HB3 -0.03 -0.09 0.14 -0.04 2.79 2.77 1wyiA1 ASN 245 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 1wyiA1 ASN 245 HD22 -0.01 -0.11 -0.13 -0.04 7.74 7.44 1wyiA1 ALA 246 H 0.02 0.45 -0.35 -0.55 8.40 7.97 1wyiA1 ALA 246 HA -0.01 0.06 0.41 -0.75 4.34 4.03 1wyiA1 ALA 246 HB3 0.22 0.00 -0.13 -0.04 1.41 1.46 1wyiA1 LYS 247 H -0.63 0.15 -0.15 -0.55 8.42 7.24 1wyiA1 LYS 247 HA -0.28 0.12 0.27 -0.75 4.32 3.68 1wyiA1 LYS 247 HB2 -1.72 -0.04 0.04 -0.04 1.87 0.10 1wyiA1 LYS 247 HB3 -0.49 -0.00 -0.11 -0.04 1.79 1.15 1wyiA1 LYS 247 HG2 -0.24 0.02 0.03 -0.04 1.46 1.23 1wyiA1 LYS 247 HG3 -0.20 -0.00 0.07 -0.04 1.46 1.29 1wyiA1 LYS 247 HD2 -0.18 -0.01 -0.07 -0.04 1.69 1.40 1wyiA1 LYS 247 HD3 -0.35 -0.11 0.00 -0.04 1.68 1.19 1wyiA1 LYS 247 HE2 0.09 -0.03 0.07 -0.04 2.99 3.08 1wyiA1 LYS 247 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.90 1wyiA1 GLN 248 H -0.16 0.04 -1.23 -0.55 8.47 6.57 1wyiA1 GLN 248 HA -0.08 0.22 0.67 -0.75 4.36 4.42 1wyiA1 GLN 248 HB2 -0.06 0.08 0.00 -0.04 2.15 2.13 1wyiA1 GLN 248 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.90 1wyiA1 GLN 248 HG2 -0.10 0.09 -0.37 -0.04 2.40 1.98 1wyiA1 GLN 248 HG3 -0.13 -0.05 -0.22 -0.04 2.39 1.95 1wyiA1 GLN 248 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1wyiA1 GLN 248 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.63