============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 13 1.040 23.148 59.743-230.168 -99.200 -91.000 TRP6 13 1.020 22.661 57.548-230.900 -99.200 -91.000 PHE 31 1.000 30.950 48.563-219.039 -99.200 -91.000 TRP 38 1.040 21.530 67.067-215.893 -99.200 -91.000 TRP6 38 1.020 21.736 68.401-217.828 -99.200 -91.000 PHE 40 1.000 16.695 72.394-218.956 -99.200 -91.000 HIS 57 0.900 11.386 52.583-214.947 -99.200 -91.000 TYR 62 0.840 12.960 65.915-225.275 -99.200 -91.000 HIS 66 0.900 11.509 52.668-229.483 -99.200 -91.000 PHE 90 1.000 31.039 64.684-220.725 -99.200 -91.000 HIS 94 0.900 28.475 73.071-229.949 -99.200 -91.000 PHE 96 1.000 20.603 73.545-224.660 -99.200 -91.000 HIS 107 0.900 31.615 70.201-208.096 -99.200 -91.000 PHE 160 1.000 24.374 45.685-239.074 -99.200 -91.000 PHE 185 1.000 25.271 51.907-231.607 -99.200 -91.000 PHE 212 1.000 19.271 75.066-247.449 -99.200 -91.000 PHE 218 1.000 17.054 70.428-258.320 -99.200 -91.000 PHE 237 1.000 36.732 73.233-241.763 -99.200 -91.000 PHE 241 1.000 40.403 75.859-241.460 -99.200 -91.000 PHE 251 1.000 37.396 62.755-244.018 -99.200 -91.000 TYR 265 0.840 19.022 59.544-249.679 -99.200 -91.000 PHE 276 1.000 15.642 78.845-244.805 -99.200 -91.000 TYR 306 0.840 30.724 84.330-242.136 -99.200 -91.000 HIS 311 0.900 37.420 84.791-236.458 -99.200 -91.000 PHE 318 1.000 36.893 74.891-247.016 -99.200 -91.000 PHE 321 1.000 31.810 72.263-245.650 -99.200 -91.000 TYR 325 0.840 26.976 82.146-242.551 -99.200 -91.000 TYR 329 0.840 22.397 80.913-239.456 -99.200 -91.000 PHE 337 1.000 23.049 73.970-251.791 -99.200 -91.000 HIS 339 0.900 26.237 80.330-259.320 -99.200 -91.000 HIS 344 0.900 32.728 72.094-254.922 -99.200 -91.000 HIS 347 0.900 39.701 66.155-258.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wpqA1 ALA 2 HA -0.02 -0.12 0.21 -0.75 4.34 3.65 1wpqA1 ALA 2 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.37 1wpqA1 SER 3 H -0.02 0.00 0.03 -0.55 8.46 7.93 1wpqA1 SER 3 HA -0.07 0.14 0.28 -0.75 4.49 4.09 1wpqA1 SER 3 HB2 0.01 -0.01 -0.40 -0.04 3.95 3.50 1wpqA1 SER 3 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.93 1wpqA1 LYS 4 H 0.01 0.58 0.35 -0.55 8.42 8.80 1wpqA1 LYS 4 HA 0.04 0.12 0.84 -0.75 4.32 4.56 1wpqA1 LYS 4 HB2 0.25 -0.01 0.16 -0.04 1.87 2.23 1wpqA1 LYS 4 HB3 0.11 -0.06 0.04 -0.04 1.79 1.83 1wpqA1 LYS 4 HG2 -0.02 0.13 0.02 -0.04 1.46 1.55 1wpqA1 LYS 4 HG3 0.02 -0.07 0.04 -0.04 1.46 1.41 1wpqA1 LYS 4 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 1wpqA1 LYS 4 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 1wpqA1 LYS 4 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.00 1wpqA1 LYS 4 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 1wpqA1 LYS 5 H 0.04 0.18 0.23 -0.55 8.42 8.33 1wpqA1 LYS 5 HA 0.05 0.17 0.71 -0.75 4.32 4.49 1wpqA1 LYS 5 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1wpqA1 LYS 5 HB3 0.02 0.08 0.02 -0.04 1.79 1.86 1wpqA1 LYS 5 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.43 1wpqA1 LYS 5 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1wpqA1 LYS 5 HD2 0.01 0.17 -0.00 -0.04 1.69 1.83 1wpqA1 LYS 5 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1wpqA1 LYS 5 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 1wpqA1 LYS 5 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1wpqA1 VAL 6 H 0.01 0.36 0.27 -0.55 8.24 8.34 1wpqA1 VAL 6 HA -0.03 0.19 1.14 -0.75 4.13 4.68 1wpqA1 VAL 6 HB -0.07 0.08 0.05 -0.04 2.12 2.14 1wpqA1 VAL 6 HG13 -0.12 -0.02 -0.21 -0.04 0.97 0.58 1wpqA1 VAL 6 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.68 1wpqA1 CYS 7 H -0.08 0.54 0.36 -0.55 8.50 8.78 1wpqA1 CYS 7 HA -0.04 0.31 0.98 -0.75 4.58 5.08 1wpqA1 CYS 7 HB2 -0.03 0.15 -0.01 -0.04 2.97 3.04 1wpqA1 CYS 7 HB3 -0.08 -0.04 0.13 -0.04 2.97 2.94 1wpqA1 ILE 8 H -0.04 0.96 0.33 -0.55 8.25 8.94 1wpqA1 ILE 8 HA -0.12 0.07 0.95 -0.75 4.18 4.32 1wpqA1 ILE 8 HB -0.06 0.01 0.21 -0.04 1.89 2.01 1wpqA1 ILE 8 HG12 -0.14 -0.05 -0.14 -0.04 1.49 1.12 1wpqA1 ILE 8 HG13 -0.10 0.06 -0.18 -0.04 1.21 0.95 1wpqA1 ILE 8 HG23 -0.11 0.02 -0.15 -0.04 0.93 0.65 1wpqA1 ILE 8 HD13 -0.14 0.01 -0.17 -0.04 0.88 0.54 1wpqA1 VAL 9 H -0.13 0.61 0.19 -0.55 8.24 8.36 1wpqA1 VAL 9 HA 0.26 0.01 0.72 -0.75 4.13 4.36 1wpqA1 VAL 9 HB -0.03 -0.09 0.18 -0.04 2.12 2.13 1wpqA1 VAL 9 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.01 1wpqA1 VAL 9 HG23 -0.20 0.04 -0.16 -0.04 0.95 0.59 1wpqA1 GLY 10 H 0.17 0.43 0.14 -0.55 8.43 8.62 1wpqA1 GLY 10 HA2 0.06 -0.13 0.36 -0.51 4.01 3.79 1wpqA1 GLY 10 HA3 0.08 0.49 0.79 -0.51 4.01 4.87 1wpqA1 SER 11 H -0.14 -0.00 0.15 -0.55 8.46 7.92 1wpqA1 SER 11 HA -0.09 0.20 0.41 -0.75 4.49 4.25 1wpqA1 SER 11 HB2 -0.10 0.01 0.07 -0.04 3.95 3.89 1wpqA1 SER 11 HB3 -0.13 0.21 -0.28 -0.04 3.93 3.68 1wpqA1 GLY 12 H -0.09 0.06 0.07 -0.55 8.43 7.93 1wpqA1 GLY 12 HA2 -0.46 0.26 0.49 -0.51 4.01 3.78 1wpqA1 GLY 12 HA3 -0.15 -0.06 0.43 -0.51 4.01 3.72 1wpqA1 ASN 13 H 0.06 0.11 0.19 -0.55 8.53 8.35 1wpqA1 ASN 13 HA 0.16 0.47 0.39 -0.75 4.76 5.04 1wpqA1 ASN 13 HB2 0.14 0.07 0.27 -0.04 2.88 3.32 1wpqA1 ASN 13 HB3 0.14 -0.21 0.24 -0.04 2.79 2.92 1wpqA1 ASN 13 HD21 0.11 -0.09 0.10 -0.04 7.03 7.10 1wpqA1 ASN 13 HD22 0.14 0.69 0.36 -0.04 7.74 8.90 1wpqA1 TRP 14 H 0.28 0.02 0.00 -0.55 7.97 7.73 1wpqA1 TRP 14 HA -0.03 0.14 0.47 -0.75 4.62 4.45 1wpqA1 TRP 14 HB2 -0.00 -0.03 0.12 -0.04 3.23 3.27 1wpqA1 TRP 14 HB3 -0.01 -0.05 0.02 -0.04 3.23 3.15 1wpqA1 TRP 14 HD1 0.01 -0.03 -0.07 -0.04 7.22 7.10 1wpqA1 TRP 14 HE1 0.03 0.06 -0.02 -0.04 10.20 10.23 1wpqA1 TRP 14 HE3 -0.05 -0.07 0.10 -0.04 7.59 7.53 1wpqA1 TRP 14 HZ2 0.14 0.00 -0.11 -0.04 7.44 7.43 1wpqA1 TRP 14 HZ3 -0.14 0.04 -0.09 -0.04 7.13 6.90 1wpqA1 TRP 14 HH2 -0.09 0.06 -0.14 -0.04 7.19 6.98 1wpqA1 GLY 15 H 0.09 -0.11 -0.33 -0.55 8.43 7.53 1wpqA1 GLY 15 HA2 -0.21 0.11 0.18 -0.51 4.01 3.58 1wpqA1 GLY 15 HA3 -0.07 -0.09 -0.02 -0.51 4.01 3.31 1wpqA1 SER 16 H -0.01 0.56 -0.62 -0.55 8.46 7.84 1wpqA1 SER 16 HA -0.06 0.08 0.34 -0.75 4.49 4.09 1wpqA1 SER 16 HB2 0.05 0.11 -0.04 -0.04 3.95 4.02 1wpqA1 SER 16 HB3 0.02 -0.03 -0.11 -0.04 3.93 3.77 1wpqA1 ALA 17 H -0.03 0.27 -0.22 -0.55 8.40 7.87 1wpqA1 ALA 17 HA -0.12 0.12 0.40 -0.75 4.34 3.98 1wpqA1 ALA 17 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1wpqA1 ILE 18 H -0.58 0.63 -0.13 -0.55 8.25 7.62 1wpqA1 ILE 18 HA -0.62 0.02 0.29 -0.75 4.18 3.11 1wpqA1 ILE 18 HB -0.55 0.10 -0.00 -0.04 1.89 1.40 1wpqA1 ILE 18 HG12 -2.23 0.05 -0.03 -0.04 1.49 -0.76 1wpqA1 ILE 18 HG13 -1.16 -0.09 -0.13 -0.04 1.21 -0.22 1wpqA1 ILE 18 HG23 -0.34 -0.00 -0.23 -0.04 0.93 0.32 1wpqA1 ILE 18 HD13 -0.87 -0.00 -0.09 -0.04 0.88 -0.12 1wpqA1 ALA 19 H -0.23 0.28 -0.65 -0.55 8.40 7.26 1wpqA1 ALA 19 HA -0.15 -0.00 0.34 -0.75 4.34 3.77 1wpqA1 ALA 19 HB3 -0.10 0.09 0.05 -0.04 1.41 1.41 1wpqA1 LYS 20 H -0.16 0.42 -0.19 -0.55 8.42 7.94 1wpqA1 LYS 20 HA -0.08 0.02 0.51 -0.75 4.32 4.01 1wpqA1 LYS 20 HB2 -0.15 0.15 0.23 -0.04 1.87 2.06 1wpqA1 LYS 20 HB3 -0.10 -0.03 0.05 -0.04 1.79 1.66 1wpqA1 LYS 20 HG2 -0.05 0.08 0.17 -0.04 1.46 1.62 1wpqA1 LYS 20 HG3 -0.08 0.07 0.11 -0.04 1.46 1.52 1wpqA1 LYS 20 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 1wpqA1 LYS 20 HD3 -0.17 -0.11 0.06 -0.04 1.68 1.41 1wpqA1 LYS 20 HE2 -0.22 0.10 0.11 -0.04 2.99 2.94 1wpqA1 LYS 20 HE3 -0.12 -0.03 0.06 -0.04 2.99 2.85 1wpqA1 ILE 21 H -0.22 0.39 -0.08 -0.55 8.25 7.79 1wpqA1 ILE 21 HA -0.13 0.01 0.38 -0.75 4.18 3.69 1wpqA1 ILE 21 HB -0.33 -0.02 0.10 -0.04 1.89 1.60 1wpqA1 ILE 21 HG12 -0.22 -0.02 -0.04 -0.04 1.49 1.17 1wpqA1 ILE 21 HG13 -0.30 0.04 -0.03 -0.04 1.21 0.88 1wpqA1 ILE 21 HG23 -0.13 0.03 -0.18 -0.04 0.93 0.60 1wpqA1 ILE 21 HD13 -0.80 -0.01 -0.11 -0.04 0.88 -0.09 1wpqA1 VAL 22 H -0.20 0.79 -0.02 -0.55 8.24 8.27 1wpqA1 VAL 22 HA -0.17 0.19 0.46 -0.75 4.13 3.87 1wpqA1 VAL 22 HB -0.17 0.03 0.03 -0.04 2.12 1.97 1wpqA1 VAL 22 HG13 -0.17 -0.02 -0.18 -0.04 0.97 0.55 1wpqA1 VAL 22 HG23 -0.20 -0.01 -0.07 -0.04 0.95 0.63 1wpqA1 GLY 23 H -0.11 0.66 -0.23 -0.55 8.43 8.20 1wpqA1 GLY 23 HA2 -0.06 0.02 0.36 -0.51 4.01 3.82 1wpqA1 GLY 23 HA3 -0.07 0.07 0.35 -0.51 4.01 3.85 1wpqA1 GLY 24 H -0.07 0.59 -0.17 -0.55 8.43 8.24 1wpqA1 GLY 24 HA2 -0.03 -0.03 0.43 -0.51 4.01 3.86 1wpqA1 GLY 24 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 1wpqA1 ASN 25 H -0.05 0.59 -0.02 -0.55 8.53 8.51 1wpqA1 ASN 25 HA 0.02 -0.04 0.44 -0.75 4.76 4.43 1wpqA1 ASN 25 HB2 -0.09 0.15 0.14 -0.04 2.88 3.04 1wpqA1 ASN 25 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1wpqA1 ASN 25 HD21 0.02 0.29 -0.18 -0.04 7.03 7.12 1wpqA1 ASN 25 HD22 -0.03 0.15 -0.39 -0.04 7.74 7.43 1wpqA1 ALA 26 H -0.05 0.47 -0.33 -0.55 8.40 7.95 1wpqA1 ALA 26 HA 0.13 -0.01 0.34 -0.75 4.34 4.04 1wpqA1 ALA 26 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 1wpqA1 ALA 27 H 0.00 0.35 -0.25 -0.55 8.40 7.96 1wpqA1 ALA 27 HA 0.02 0.02 0.48 -0.75 4.34 4.10 1wpqA1 ALA 27 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1wpqA1 GLN 28 H 0.03 0.34 -0.22 -0.55 8.47 8.07 1wpqA1 GLN 28 HA 0.02 0.05 0.64 -0.75 4.36 4.31 1wpqA1 GLN 28 HB2 0.02 -0.06 0.06 -0.04 2.15 2.12 1wpqA1 GLN 28 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 1wpqA1 GLN 28 HG2 0.04 -0.00 -0.23 -0.04 2.40 2.16 1wpqA1 GLN 28 HG3 0.02 -0.08 0.06 -0.04 2.39 2.36 1wpqA1 GLN 28 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 1wpqA1 GLN 28 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.62 1wpqA1 LEU 29 H 0.09 0.65 -0.09 -0.55 8.37 8.48 1wpqA1 LEU 29 HA 0.04 0.05 0.98 -0.75 4.35 4.67 1wpqA1 LEU 29 HB2 0.31 0.14 0.06 -0.04 1.64 2.10 1wpqA1 LEU 29 HB3 0.07 -0.22 -0.02 -0.04 1.64 1.43 1wpqA1 LEU 29 HG 0.11 0.05 -0.03 -0.04 1.64 1.73 1wpqA1 LEU 29 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.04 1wpqA1 LEU 29 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1wpqA1 ALA 30 H -0.01 0.08 0.15 -0.55 8.40 8.07 1wpqA1 ALA 30 HA -0.01 0.18 0.35 -0.75 4.34 4.11 1wpqA1 ALA 30 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1wpqA1 GLN 31 H -0.18 0.03 -0.13 -0.55 8.47 7.64 1wpqA1 GLN 31 HA -0.20 0.07 0.28 -0.75 4.36 3.76 1wpqA1 GLN 31 HB2 -0.47 0.01 0.08 -0.04 2.15 1.73 1wpqA1 GLN 31 HB3 -0.27 -0.05 0.05 -0.04 2.02 1.70 1wpqA1 GLN 31 HG2 -1.49 0.13 -0.28 -0.04 2.40 0.73 1wpqA1 GLN 31 HG3 -0.88 -0.03 -0.10 -0.04 2.39 1.34 1wpqA1 GLN 31 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1wpqA1 GLN 31 HE22 -0.11 -0.01 -0.07 -0.04 7.69 7.47 1wpqA1 PHE 32 H -0.06 0.44 -0.69 -0.55 8.34 7.48 1wpqA1 PHE 32 HA -0.01 0.07 1.08 -0.75 4.62 5.01 1wpqA1 PHE 32 HB2 -0.01 0.14 0.04 -0.04 3.15 3.28 1wpqA1 PHE 32 HB3 -0.01 0.05 -0.02 -0.04 3.06 3.04 1wpqA1 PHE 32 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.23 1wpqA1 PHE 32 HE2 -0.00 -0.03 -0.27 -0.04 7.38 7.03 1wpqA1 PHE 32 HZ 0.00 0.11 -0.07 -0.04 7.32 7.32 1wpqA1 ASP 33 H 0.13 0.41 0.03 -0.55 8.40 8.42 1wpqA1 ASP 33 HA 0.04 0.08 0.43 -0.75 4.63 4.43 1wpqA1 ASP 33 HB2 0.04 -0.03 -0.18 -0.04 2.71 2.50 1wpqA1 ASP 33 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 1wpqA1 PRO 34 HA 0.02 0.12 0.13 -0.51 4.44 4.20 1wpqA1 PRO 34 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 1wpqA1 PRO 34 HB3 0.02 0.13 0.11 -0.04 2.02 2.23 1wpqA1 PRO 34 HG2 0.01 -0.09 0.08 -0.04 2.03 1.99 1wpqA1 PRO 34 HG3 0.01 0.00 0.08 -0.04 2.03 2.09 1wpqA1 PRO 34 HD2 0.02 -0.04 0.22 -0.04 3.68 3.85 1wpqA1 PRO 34 HD3 0.03 0.27 0.24 -0.04 3.65 4.15 1wpqA1 ARG 35 H 0.02 0.01 -0.27 -0.55 8.46 7.66 1wpqA1 ARG 35 HA 0.00 0.16 0.58 -0.75 4.34 4.33 1wpqA1 ARG 35 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 1wpqA1 ARG 35 HB3 0.01 -0.05 0.11 -0.04 1.80 1.83 1wpqA1 ARG 35 HG2 0.01 -0.03 -0.21 -0.04 1.67 1.40 1wpqA1 ARG 35 HG3 0.01 0.09 -0.06 -0.04 1.67 1.66 1wpqA1 ARG 35 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1wpqA1 ARG 35 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1wpqA1 VAL 36 H -0.01 0.61 0.33 -0.55 8.24 8.63 1wpqA1 VAL 36 HA -0.02 0.22 1.01 -0.75 4.13 4.59 1wpqA1 VAL 36 HB -0.03 -0.08 0.11 -0.04 2.12 2.07 1wpqA1 VAL 36 HG13 -0.07 -0.03 -0.23 -0.04 0.97 0.61 1wpqA1 VAL 36 HG23 -0.04 0.09 -0.16 -0.04 0.95 0.79 1wpqA1 THR 37 H -0.01 0.43 0.30 -0.55 8.28 8.44 1wpqA1 THR 37 HA 0.01 0.18 0.75 -0.75 4.39 4.58 1wpqA1 THR 37 HB 0.03 -0.13 0.06 -0.04 4.32 4.24 1wpqA1 THR 37 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1wpqA1 MET 38 H 0.01 0.56 0.27 -0.55 8.47 8.77 1wpqA1 MET 38 HA 0.01 0.25 0.97 -0.75 4.52 5.00 1wpqA1 MET 38 HB2 -0.04 0.05 -0.19 -0.04 2.15 1.93 1wpqA1 MET 38 HB3 -0.03 -0.06 -0.08 -0.04 2.03 1.82 1wpqA1 MET 38 HG2 -0.07 -0.10 -0.42 -0.04 2.63 2.00 1wpqA1 MET 38 HG3 -0.05 0.19 0.04 -0.04 2.56 2.70 1wpqA1 MET 38 HE3 -0.05 -0.03 -0.17 -0.04 2.10 1.81 1wpqA1 TRP 39 H 0.20 0.46 0.19 -0.55 7.97 8.27 1wpqA1 TRP 39 HA -0.01 0.29 0.54 -0.75 4.62 4.69 1wpqA1 TRP 39 HB2 -0.01 0.03 0.01 -0.04 3.23 3.22 1wpqA1 TRP 39 HB3 -0.01 -0.13 0.16 -0.04 3.23 3.21 1wpqA1 TRP 39 HD1 -0.00 0.12 -0.52 -0.04 7.22 6.78 1wpqA1 TRP 39 HE1 0.02 0.29 -0.04 -0.04 10.20 10.43 1wpqA1 TRP 39 HE3 0.03 -0.05 -0.18 -0.04 7.59 7.35 1wpqA1 TRP 39 HZ2 0.22 0.03 -0.03 -0.04 7.44 7.62 1wpqA1 TRP 39 HZ3 0.05 -0.03 -0.12 -0.04 7.13 6.99 1wpqA1 TRP 39 HH2 0.04 0.01 -0.04 -0.04 7.19 7.16 1wpqA1 VAL 40 H -0.43 0.46 0.03 -0.55 8.24 7.75 1wpqA1 VAL 40 HA -0.64 0.11 0.84 -0.75 4.13 3.69 1wpqA1 VAL 40 HB -0.22 -0.08 -0.10 -0.04 2.12 1.68 1wpqA1 VAL 40 HG13 -0.19 -0.01 -0.35 -0.04 0.97 0.38 1wpqA1 VAL 40 HG23 -0.15 0.08 -0.29 -0.04 0.95 0.55 1wpqA1 PHE 41 H -0.89 0.11 -0.00 -0.55 8.34 7.00 1wpqA1 PHE 41 HA -0.39 0.07 0.48 -0.75 4.62 4.02 1wpqA1 PHE 41 HB2 -0.66 -0.02 0.09 -0.04 3.15 2.51 1wpqA1 PHE 41 HB3 -0.45 -0.04 0.13 -0.04 3.06 2.65 1wpqA1 PHE 41 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.17 1wpqA1 PHE 41 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 1wpqA1 PHE 41 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 1wpqA1 GLU 42 H -0.38 0.15 0.30 -0.55 8.60 8.12 1wpqA1 GLU 42 HA -0.23 -0.09 0.34 -0.75 4.29 3.57 1wpqA1 GLU 42 HB2 -0.18 0.06 0.20 -0.04 2.09 2.14 1wpqA1 GLU 42 HB3 -0.29 0.02 0.09 -0.04 1.99 1.78 1wpqA1 GLU 42 HG2 -0.11 0.05 -0.01 -0.04 2.34 2.23 1wpqA1 GLU 42 HG3 -0.15 0.03 -0.14 -0.04 2.34 2.04 1wpqA1 GLU 43 H -0.13 -0.01 0.31 -0.55 8.60 8.23 1wpqA1 GLU 43 HA -0.11 0.22 0.85 -0.75 4.29 4.50 1wpqA1 GLU 43 HB2 -0.00 -0.09 0.02 -0.04 2.09 1.98 1wpqA1 GLU 43 HB3 0.01 0.04 -0.06 -0.04 1.99 1.95 1wpqA1 GLU 43 HG2 0.11 0.08 -0.08 -0.04 2.34 2.41 1wpqA1 GLU 43 HG3 0.06 0.21 -0.26 -0.04 2.34 2.30 1wpqA1 ASP 44 H -0.03 0.23 0.09 -0.55 8.40 8.15 1wpqA1 ASP 44 HA -0.04 0.21 0.68 -0.75 4.63 4.73 1wpqA1 ASP 44 HB2 -0.04 0.03 0.01 -0.04 2.71 2.67 1wpqA1 ASP 44 HB3 -0.02 0.02 0.19 -0.04 2.70 2.85 1wpqA1 ILE 45 H -0.03 0.74 0.12 -0.55 8.25 8.53 1wpqA1 ILE 45 HA -0.03 0.14 0.80 -0.75 4.18 4.35 1wpqA1 ILE 45 HB -0.03 0.05 0.13 -0.04 1.89 1.99 1wpqA1 ILE 45 HG12 -0.03 -0.03 -0.18 -0.04 1.49 1.21 1wpqA1 ILE 45 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.09 1wpqA1 ILE 45 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 1wpqA1 ILE 45 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.68 1wpqA1 GLY 46 H -0.02 0.27 -0.04 -0.55 8.43 8.09 1wpqA1 GLY 46 HA2 -0.02 0.04 0.30 -0.51 4.01 3.83 1wpqA1 GLY 46 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 1wpqA1 GLY 47 H -0.02 0.07 -0.19 -0.55 8.43 7.75 1wpqA1 GLY 47 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.74 1wpqA1 GLY 47 HA3 -0.02 0.17 0.48 -0.51 4.01 4.13 1wpqA1 LYS 48 H -0.03 0.38 -0.82 -0.55 8.42 7.40 1wpqA1 LYS 48 HA -0.03 0.16 0.91 -0.75 4.32 4.61 1wpqA1 LYS 48 HB2 -0.03 0.13 0.05 -0.04 1.87 1.98 1wpqA1 LYS 48 HB3 -0.03 0.00 0.00 -0.04 1.79 1.72 1wpqA1 LYS 48 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1wpqA1 LYS 48 HG3 -0.02 0.09 -0.11 -0.04 1.46 1.37 1wpqA1 LYS 48 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1wpqA1 LYS 48 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1wpqA1 LYS 48 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1wpqA1 LYS 48 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1wpqA1 LYS 49 H -0.04 0.17 0.15 -0.55 8.42 8.15 1wpqA1 LYS 49 HA -0.05 0.20 0.62 -0.75 4.32 4.33 1wpqA1 LYS 49 HB2 -0.05 -0.02 0.15 -0.04 1.87 1.91 1wpqA1 LYS 49 HB3 -0.06 -0.11 0.09 -0.04 1.79 1.67 1wpqA1 LYS 49 HG2 -0.05 0.03 0.00 -0.04 1.46 1.40 1wpqA1 LYS 49 HG3 -0.04 0.07 0.06 -0.04 1.46 1.51 1wpqA1 LYS 49 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1wpqA1 LYS 49 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 1wpqA1 LYS 49 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1wpqA1 LYS 49 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1wpqA1 LEU 50 H -0.06 0.40 0.38 -0.55 8.37 8.54 1wpqA1 LEU 50 HA -0.04 0.12 0.47 -0.75 4.35 4.15 1wpqA1 LEU 50 HB2 -0.03 0.07 0.16 -0.04 1.64 1.80 1wpqA1 LEU 50 HB3 -0.06 -0.11 0.19 -0.04 1.64 1.62 1wpqA1 LEU 50 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 1wpqA1 LEU 50 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 1wpqA1 LEU 50 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 1wpqA1 THR 51 H -0.08 0.07 -0.03 -0.55 8.28 7.69 1wpqA1 THR 51 HA -0.07 0.09 0.28 -0.75 4.39 3.94 1wpqA1 THR 51 HB -0.05 0.20 -0.06 -0.04 4.32 4.37 1wpqA1 THR 51 HG23 -0.10 -0.02 -0.05 -0.04 1.22 1.00 1wpqA1 GLU 52 H -0.05 0.00 -0.52 -0.55 8.60 7.48 1wpqA1 GLU 52 HA -0.05 0.12 0.44 -0.75 4.29 4.04 1wpqA1 GLU 52 HB2 -0.04 -0.14 0.11 -0.04 2.09 1.98 1wpqA1 GLU 52 HB3 -0.04 0.07 -0.03 -0.04 1.99 1.95 1wpqA1 GLU 52 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 1wpqA1 GLU 52 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 1wpqA1 ILE 53 H -0.05 0.37 -0.10 -0.55 8.25 7.92 1wpqA1 ILE 53 HA -0.06 0.03 0.46 -0.75 4.18 3.86 1wpqA1 ILE 53 HB -0.04 0.08 0.24 -0.04 1.89 2.13 1wpqA1 ILE 53 HG12 -0.04 0.24 0.06 -0.04 1.49 1.71 1wpqA1 ILE 53 HG13 -0.04 -0.07 -0.03 -0.04 1.21 1.04 1wpqA1 ILE 53 HG23 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1wpqA1 ILE 53 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.80 1wpqA1 ILE 54 H -0.06 0.61 -0.03 -0.55 8.25 8.23 1wpqA1 ILE 54 HA -0.06 0.03 0.42 -0.75 4.18 3.82 1wpqA1 ILE 54 HB -0.06 0.03 0.13 -0.04 1.89 1.95 1wpqA1 ILE 54 HG12 -0.01 0.06 -0.10 -0.04 1.49 1.40 1wpqA1 ILE 54 HG13 -0.03 0.03 0.02 -0.04 1.21 1.19 1wpqA1 ILE 54 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 1wpqA1 ILE 54 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1wpqA1 ASN 55 H -0.10 0.48 -0.07 -0.55 8.53 8.30 1wpqA1 ASN 55 HA -0.20 0.16 0.51 -0.75 4.76 4.47 1wpqA1 ASN 55 HB2 -0.08 0.00 0.14 -0.04 2.88 2.91 1wpqA1 ASN 55 HB3 -0.07 -0.00 0.14 -0.04 2.79 2.81 1wpqA1 ASN 55 HD21 -0.03 0.37 0.17 -0.04 7.03 7.50 1wpqA1 ASN 55 HD22 -0.04 -0.11 0.01 -0.04 7.74 7.56 1wpqA1 THR 56 H -0.17 0.20 -0.49 -0.55 8.28 7.26 1wpqA1 THR 56 HA -0.17 0.16 0.89 -0.75 4.39 4.52 1wpqA1 THR 56 HB -0.09 -0.01 0.23 -0.04 4.32 4.42 1wpqA1 THR 56 HG23 -0.05 -0.03 -0.09 -0.04 1.22 1.02 1wpqA1 GLN 57 H -0.13 0.76 0.28 -0.55 8.47 8.84 1wpqA1 GLN 57 HA -0.03 0.11 0.65 -0.75 4.36 4.34 1wpqA1 GLN 57 HB2 -0.04 0.05 0.08 -0.04 2.15 2.19 1wpqA1 GLN 57 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1wpqA1 GLN 57 HG2 -0.05 0.00 0.12 -0.04 2.40 2.43 1wpqA1 GLN 57 HG3 -0.03 -0.08 0.04 -0.04 2.39 2.28 1wpqA1 GLN 57 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1wpqA1 GLN 57 HE22 -0.01 -0.00 0.05 -0.04 7.69 7.69 1wpqA1 HIS 58 H -0.30 0.30 -0.19 -0.55 8.41 7.68 1wpqA1 HIS 58 HA -0.01 0.22 0.38 -0.75 4.63 4.47 1wpqA1 HIS 58 HB2 -0.01 0.06 -0.11 -0.04 3.26 3.17 1wpqA1 HIS 58 HB3 -0.01 0.12 0.20 -0.04 3.20 3.48 1wpqA1 HIS 58 HD2 -0.01 -0.02 -0.13 -0.04 6.97 6.76 1wpqA1 HIS 58 HE1 -0.01 0.09 0.12 -0.04 7.75 7.90 1wpqA1 GLU 59 H 0.00 0.23 0.01 -0.55 8.60 8.29 1wpqA1 GLU 59 HA 0.04 0.09 0.48 -0.75 4.29 4.16 1wpqA1 GLU 59 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1wpqA1 GLU 59 HB3 0.04 0.25 -0.07 -0.04 1.99 2.16 1wpqA1 GLU 59 HG2 0.00 0.01 -0.25 -0.04 2.34 2.05 1wpqA1 GLU 59 HG3 -0.00 -0.23 -0.20 -0.04 2.34 1.87 1wpqA1 ASN 60 H 0.04 0.35 -0.07 -0.55 8.53 8.31 1wpqA1 ASN 60 HA 0.02 0.15 0.78 -0.75 4.76 4.96 1wpqA1 ASN 60 HB2 0.04 0.07 -0.09 -0.04 2.88 2.86 1wpqA1 ASN 60 HB3 0.08 0.04 0.10 -0.04 2.79 2.97 1wpqA1 ASN 60 HD21 0.19 -0.06 0.02 -0.04 7.03 7.14 1wpqA1 ASN 60 HD22 0.05 0.11 0.04 -0.04 7.74 7.91 1wpqA1 VAL 61 H 0.00 0.24 -0.30 -0.55 8.24 7.63 1wpqA1 VAL 61 HA 0.01 0.16 0.01 -0.75 4.13 3.55 1wpqA1 VAL 61 HB -0.03 0.00 -0.01 -0.04 2.12 2.05 1wpqA1 VAL 61 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 1wpqA1 VAL 61 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1wpqA1 LYS 62 H -0.08 0.05 -0.34 -0.55 8.42 7.49 1wpqA1 LYS 62 HA -0.18 0.07 0.31 -0.75 4.32 3.77 1wpqA1 LYS 62 HB2 -0.22 -0.03 0.05 -0.04 1.87 1.63 1wpqA1 LYS 62 HB3 -0.36 -0.05 -0.01 -0.04 1.79 1.33 1wpqA1 LYS 62 HG2 -1.52 0.03 -0.29 -0.04 1.46 -0.36 1wpqA1 LYS 62 HG3 -0.42 0.06 0.07 -0.04 1.46 1.12 1wpqA1 LYS 62 HD2 -0.20 -0.04 -0.03 -0.04 1.69 1.38 1wpqA1 LYS 62 HD3 -0.34 -0.05 -0.06 -0.04 1.68 1.18 1wpqA1 LYS 62 HE2 -0.32 0.04 -0.02 -0.04 2.99 2.65 1wpqA1 LYS 62 HE3 -0.18 0.04 -0.04 -0.04 2.99 2.78 1wpqA1 TYR 63 H -0.01 0.32 -0.26 -0.55 8.29 7.80 1wpqA1 TYR 63 HA 0.03 0.22 0.96 -0.75 4.56 5.01 1wpqA1 TYR 63 HB2 0.01 0.17 -0.06 -0.04 3.06 3.14 1wpqA1 TYR 63 HB3 0.03 -0.27 -0.21 -0.04 2.98 2.49 1wpqA1 TYR 63 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1wpqA1 TYR 63 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 1wpqA1 LEU 64 H 0.09 0.45 -0.13 -0.55 8.37 8.23 1wpqA1 LEU 64 HA 0.13 0.11 0.69 -0.75 4.35 4.52 1wpqA1 LEU 64 HB2 0.11 0.00 -0.14 -0.04 1.64 1.57 1wpqA1 LEU 64 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 1wpqA1 LEU 64 HG 0.20 0.06 -0.17 -0.04 1.64 1.69 1wpqA1 LEU 64 HD13 0.09 0.02 -0.05 -0.04 0.93 0.94 1wpqA1 LEU 64 HD23 -0.01 -0.03 -0.27 -0.04 0.89 0.55 1wpqA1 PRO 65 HA 0.00 -0.10 0.49 -0.51 4.44 4.33 1wpqA1 PRO 65 HB2 0.01 -0.00 -0.02 -0.04 2.28 2.22 1wpqA1 PRO 65 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.00 1wpqA1 PRO 65 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.98 1wpqA1 PRO 65 HG3 -0.01 0.31 0.02 -0.04 2.03 2.32 1wpqA1 PRO 65 HD2 0.08 0.04 0.02 -0.04 3.68 3.77 1wpqA1 PRO 65 HD3 0.06 0.10 -0.58 -0.04 3.65 3.20 1wpqA1 GLY 66 H -0.05 0.06 0.17 -0.55 8.43 8.06 1wpqA1 GLY 66 HA2 -0.12 -0.02 0.32 -0.51 4.01 3.68 1wpqA1 GLY 66 HA3 -0.23 0.06 0.40 -0.51 4.01 3.72 1wpqA1 HIS 67 H 0.00 0.17 -0.07 -0.55 8.41 7.97 1wpqA1 HIS 67 HA 0.01 0.14 0.78 -0.75 4.63 4.80 1wpqA1 HIS 67 HB2 0.01 0.01 -0.16 -0.04 3.26 3.09 1wpqA1 HIS 67 HB3 0.00 0.10 0.01 -0.04 3.20 3.27 1wpqA1 HIS 67 HD2 0.03 -0.03 -0.28 -0.04 6.97 6.64 1wpqA1 HIS 67 HE1 0.01 -0.06 -0.10 -0.04 7.75 7.57 1wpqA1 LYS 68 H 0.12 0.16 0.17 -0.55 8.42 8.31 1wpqA1 LYS 68 HA 0.06 0.20 1.00 -0.75 4.32 4.83 1wpqA1 LYS 68 HB2 0.03 -0.06 0.02 -0.04 1.87 1.82 1wpqA1 LYS 68 HB3 0.04 0.22 0.18 -0.04 1.79 2.20 1wpqA1 LYS 68 HG2 0.04 -0.11 -0.06 -0.04 1.46 1.28 1wpqA1 LYS 68 HG3 0.03 -0.01 0.00 -0.04 1.46 1.43 1wpqA1 LYS 68 HD2 0.03 0.01 -0.16 -0.04 1.69 1.53 1wpqA1 LYS 68 HD3 0.02 -0.10 -0.09 -0.04 1.68 1.46 1wpqA1 LYS 68 HE2 0.04 -0.10 0.03 -0.04 2.99 2.91 1wpqA1 LYS 68 HE3 0.07 0.30 0.15 -0.04 2.99 3.46 1wpqA1 LEU 69 H 0.07 0.71 0.16 -0.55 8.37 8.77 1wpqA1 LEU 69 HA -0.00 0.16 0.80 -0.75 4.35 4.55 1wpqA1 LEU 69 HB2 0.07 0.01 -0.17 -0.04 1.64 1.50 1wpqA1 LEU 69 HB3 0.01 0.07 -0.07 -0.04 1.64 1.60 1wpqA1 LEU 69 HG 0.04 -0.15 -0.30 -0.04 1.64 1.19 1wpqA1 LEU 69 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1wpqA1 LEU 69 HD23 -0.00 0.04 -0.20 -0.04 0.89 0.68 1wpqA1 PRO 70 HA -0.07 0.10 0.44 -0.51 4.44 4.41 1wpqA1 PRO 70 HB2 -0.04 -0.04 0.04 -0.04 2.28 2.20 1wpqA1 PRO 70 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 1wpqA1 PRO 70 HG2 -0.06 0.10 0.16 -0.04 2.03 2.19 1wpqA1 PRO 70 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 1wpqA1 PRO 70 HD2 -0.04 0.10 0.04 -0.04 3.68 3.73 1wpqA1 PRO 70 HD3 -0.04 0.12 0.19 -0.04 3.65 3.88 1wpqA1 PRO 71 HA -0.62 0.14 0.42 -0.51 4.44 3.86 1wpqA1 PRO 71 HB2 -0.17 -0.02 0.05 -0.04 2.28 2.09 1wpqA1 PRO 71 HB3 -0.44 0.03 0.10 -0.04 2.02 1.67 1wpqA1 PRO 71 HG2 -0.20 -0.01 0.09 -0.04 2.03 1.88 1wpqA1 PRO 71 HG3 -0.49 0.10 0.12 -0.04 2.03 1.72 1wpqA1 PRO 71 HD2 -0.12 0.06 0.21 -0.04 3.68 3.78 1wpqA1 PRO 71 HD3 -0.14 0.16 0.25 -0.04 3.65 3.88 1wpqA1 ASN 72 H -0.06 0.05 -0.37 -0.55 8.53 7.60 1wpqA1 ASN 72 HA -0.00 0.06 0.42 -0.75 4.76 4.48 1wpqA1 ASN 72 HB2 -0.01 0.16 0.11 -0.04 2.88 3.10 1wpqA1 ASN 72 HB3 -0.02 -0.09 0.03 -0.04 2.79 2.67 1wpqA1 ASN 72 HD21 -0.03 0.28 0.14 -0.04 7.03 7.38 1wpqA1 ASN 72 HD22 -0.01 0.58 0.16 -0.04 7.74 8.43 1wpqA1 VAL 73 H -0.00 0.56 -0.41 -0.55 8.24 7.84 1wpqA1 VAL 73 HA -0.01 0.24 0.78 -0.75 4.13 4.38 1wpqA1 VAL 73 HB 0.01 0.07 0.06 -0.04 2.12 2.21 1wpqA1 VAL 73 HG13 -0.03 -0.04 -0.24 -0.04 0.97 0.62 1wpqA1 VAL 73 HG23 -0.05 -0.03 -0.01 -0.04 0.95 0.83 1wpqA1 VAL 74 H 0.01 0.60 0.23 -0.55 8.24 8.52 1wpqA1 VAL 74 HA 0.03 0.18 0.91 -0.75 4.13 4.50 1wpqA1 VAL 74 HB 0.02 0.08 -0.08 -0.04 2.12 2.10 1wpqA1 VAL 74 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 1wpqA1 VAL 74 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.69 1wpqA1 ALA 75 H -0.01 0.18 0.11 -0.55 8.40 8.13 1wpqA1 ALA 75 HA -0.03 0.23 0.61 -0.75 4.34 4.39 1wpqA1 ALA 75 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 1wpqA1 VAL 76 H 0.00 0.69 0.27 -0.55 8.24 8.65 1wpqA1 VAL 76 HA 0.02 0.21 0.88 -0.75 4.13 4.48 1wpqA1 VAL 76 HB 0.10 -0.04 -0.02 -0.04 2.12 2.12 1wpqA1 VAL 76 HG13 0.09 -0.03 -0.21 -0.04 0.97 0.78 1wpqA1 VAL 76 HG23 0.03 0.07 -0.24 -0.04 0.95 0.76 1wpqA1 PRO 77 HA -0.02 0.26 0.56 -0.51 4.44 4.73 1wpqA1 PRO 77 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1wpqA1 PRO 77 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.02 1wpqA1 PRO 77 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 1wpqA1 PRO 77 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1wpqA1 PRO 77 HD2 0.02 0.18 0.24 -0.04 3.68 4.07 1wpqA1 PRO 77 HD3 -0.02 0.14 0.06 -0.04 3.65 3.79 1wpqA1 ASP 78 H 0.13 0.16 -0.21 -0.55 8.40 7.93 1wpqA1 ASP 78 HA 0.17 0.17 0.85 -0.75 4.63 5.06 1wpqA1 ASP 78 HB2 0.04 0.07 0.03 -0.04 2.71 2.82 1wpqA1 ASP 78 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 1wpqA1 VAL 79 H -0.17 0.23 0.10 -0.55 8.24 7.86 1wpqA1 VAL 79 HA -0.19 0.06 0.21 -0.75 4.13 3.45 1wpqA1 VAL 79 HB -1.99 -0.00 0.04 -0.04 2.12 0.13 1wpqA1 VAL 79 HG13 -0.39 0.03 -0.09 -0.04 0.97 0.48 1wpqA1 VAL 79 HG23 -0.51 0.01 -0.09 -0.04 0.95 0.32 1wpqA1 VAL 80 H -0.14 0.06 -0.25 -0.55 8.24 7.36 1wpqA1 VAL 80 HA -0.10 0.17 0.38 -0.75 4.13 3.83 1wpqA1 VAL 80 HB -0.14 -0.12 0.04 -0.04 2.12 1.85 1wpqA1 VAL 80 HG13 -0.23 0.04 -0.12 -0.04 0.97 0.62 1wpqA1 VAL 80 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.62 1wpqA1 GLN 81 H -0.03 0.03 -0.23 -0.55 8.47 7.70 1wpqA1 GLN 81 HA -0.01 0.10 0.36 -0.75 4.36 4.07 1wpqA1 GLN 81 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1wpqA1 GLN 81 HB3 0.02 0.04 -0.06 -0.04 2.02 1.97 1wpqA1 GLN 81 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 1wpqA1 GLN 81 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.28 1wpqA1 GLN 81 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1wpqA1 GLN 81 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1wpqA1 ALA 82 H 0.04 0.34 -0.27 -0.55 8.40 7.97 1wpqA1 ALA 82 HA 0.04 0.09 0.43 -0.75 4.34 4.14 1wpqA1 ALA 82 HB3 0.13 -0.02 -0.11 -0.04 1.41 1.37 1wpqA1 ALA 83 H -0.01 0.44 -0.21 -0.55 8.40 8.07 1wpqA1 ALA 83 HA -0.01 0.08 0.61 -0.75 4.34 4.26 1wpqA1 ALA 83 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1wpqA1 GLU 84 H 0.00 0.43 -0.12 -0.55 8.60 8.37 1wpqA1 GLU 84 HA 0.03 0.26 0.42 -0.75 4.29 4.25 1wpqA1 GLU 84 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 1wpqA1 GLU 84 HB3 0.02 -0.05 -0.06 -0.04 1.99 1.85 1wpqA1 GLU 84 HG2 0.04 0.04 0.04 -0.04 2.34 2.41 1wpqA1 GLU 84 HG3 0.00 0.12 0.01 -0.04 2.34 2.43 1wpqA1 ASP 85 H 0.01 0.13 -0.24 -0.55 8.40 7.75 1wpqA1 ASP 85 HA 0.02 0.17 0.78 -0.75 4.63 4.84 1wpqA1 ASP 85 HB2 0.01 0.02 -0.02 -0.04 2.71 2.69 1wpqA1 ASP 85 HB3 0.01 -0.03 0.12 -0.04 2.70 2.77 1wpqA1 ALA 86 H 0.01 0.55 -0.29 -0.55 8.40 8.13 1wpqA1 ALA 86 HA 0.01 0.00 0.35 -0.75 4.34 3.95 1wpqA1 ALA 86 HB3 -0.02 0.05 -0.00 -0.04 1.41 1.39 1wpqA1 ASP 87 H 0.02 0.64 0.41 -0.55 8.40 8.92 1wpqA1 ASP 87 HA 0.02 0.12 0.78 -0.75 4.63 4.80 1wpqA1 ASP 87 HB2 0.05 0.01 0.19 -0.04 2.71 2.92 1wpqA1 ASP 87 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 1wpqA1 ILE 88 H 0.01 0.36 0.31 -0.55 8.25 8.38 1wpqA1 ILE 88 HA 0.01 0.28 0.96 -0.75 4.18 4.68 1wpqA1 ILE 88 HB -0.00 0.00 0.06 -0.04 1.89 1.90 1wpqA1 ILE 88 HG12 0.06 0.01 -0.12 -0.04 1.49 1.39 1wpqA1 ILE 88 HG13 0.08 -0.05 -0.35 -0.04 1.21 0.85 1wpqA1 ILE 88 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.57 1wpqA1 ILE 88 HD13 0.16 0.00 -0.14 -0.04 0.88 0.86 1wpqA1 LEU 89 H -0.04 0.59 0.38 -0.55 8.37 8.76 1wpqA1 LEU 89 HA -0.21 0.30 1.11 -0.75 4.35 4.79 1wpqA1 LEU 89 HB2 -0.21 -0.02 0.06 -0.04 1.64 1.43 1wpqA1 LEU 89 HB3 -0.74 -0.08 -0.06 -0.04 1.64 0.72 1wpqA1 LEU 89 HG -0.10 0.07 -0.30 -0.04 1.64 1.27 1wpqA1 LEU 89 HD13 0.03 0.06 -0.31 -0.04 0.93 0.67 1wpqA1 LEU 89 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 1wpqA1 ILE 90 H -0.25 0.69 0.31 -0.55 8.25 8.44 1wpqA1 ILE 90 HA -0.10 0.16 0.87 -0.75 4.18 4.35 1wpqA1 ILE 90 HB -0.15 -0.03 0.20 -0.04 1.89 1.87 1wpqA1 ILE 90 HG12 -0.09 -0.02 -0.14 -0.04 1.49 1.19 1wpqA1 ILE 90 HG13 -0.13 0.02 -0.17 -0.04 1.21 0.89 1wpqA1 ILE 90 HG23 -0.11 -0.02 -0.23 -0.04 0.93 0.53 1wpqA1 ILE 90 HD13 -0.15 0.02 -0.15 -0.04 0.88 0.55 1wpqA1 PHE 91 H 0.11 0.74 0.33 -0.55 8.34 8.96 1wpqA1 PHE 91 HA 0.05 0.16 0.79 -0.75 4.62 4.86 1wpqA1 PHE 91 HB2 0.02 -0.09 0.21 -0.04 3.15 3.25 1wpqA1 PHE 91 HB3 0.03 -0.07 0.03 -0.04 3.06 3.02 1wpqA1 PHE 91 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 1wpqA1 PHE 91 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.23 1wpqA1 PHE 91 HZ -0.00 0.11 -0.17 -0.04 7.32 7.22 1wpqA1 VAL 92 H 0.12 0.80 0.18 -0.55 8.24 8.80 1wpqA1 VAL 92 HA 0.15 -0.01 0.72 -0.75 4.13 4.23 1wpqA1 VAL 92 HB 0.00 0.05 -0.30 -0.04 2.12 1.83 1wpqA1 VAL 92 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.75 1wpqA1 VAL 92 HG23 0.08 -0.04 -0.18 -0.04 0.95 0.77 1wpqA1 VAL 93 H 0.17 0.22 0.03 -0.55 8.24 8.11 1wpqA1 VAL 93 HA 0.15 0.10 0.84 -0.75 4.13 4.47 1wpqA1 VAL 93 HB 0.34 0.03 -0.02 -0.04 2.12 2.43 1wpqA1 VAL 93 HG13 0.38 0.07 -0.23 -0.04 0.97 1.14 1wpqA1 VAL 93 HG23 0.24 -0.00 -0.22 -0.04 0.95 0.93 1wpqA1 PRO 94 HA 0.08 0.02 0.47 -0.51 4.44 4.50 1wpqA1 PRO 94 HB2 0.05 0.00 0.08 -0.04 2.28 2.37 1wpqA1 PRO 94 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1wpqA1 PRO 94 HG2 0.27 0.15 0.11 -0.04 2.03 2.52 1wpqA1 PRO 94 HG3 0.12 0.00 0.14 -0.04 2.03 2.25 1wpqA1 PRO 94 HD2 0.37 0.15 0.19 -0.04 3.68 4.34 1wpqA1 PRO 94 HD3 0.12 0.08 0.22 -0.04 3.65 4.04 1wpqA1 HIS 95 H 0.09 0.15 0.20 -0.55 8.41 8.30 1wpqA1 HIS 95 HA -0.03 0.06 0.34 -0.75 4.63 4.25 1wpqA1 HIS 95 HB2 -0.05 0.06 0.11 -0.04 3.26 3.35 1wpqA1 HIS 95 HB3 -0.10 -0.02 0.11 -0.04 3.20 3.16 1wpqA1 HIS 95 HD2 -0.06 -0.00 0.04 -0.04 6.97 6.90 1wpqA1 HIS 95 HE1 -0.05 0.02 -0.12 -0.04 7.75 7.56 1wpqA1 GLN 96 H -0.29 0.06 -0.28 -0.55 8.47 7.41 1wpqA1 GLN 96 HA -0.31 0.08 0.33 -0.75 4.36 3.70 1wpqA1 GLN 96 HB2 -0.52 0.06 0.04 -0.04 2.15 1.69 1wpqA1 GLN 96 HB3 -0.39 0.00 0.08 -0.04 2.02 1.67 1wpqA1 GLN 96 HG2 -1.75 -0.02 -0.11 -0.04 2.40 0.48 1wpqA1 GLN 96 HG3 -1.28 0.07 -0.06 -0.04 2.39 1.07 1wpqA1 GLN 96 HE21 -0.10 0.01 0.02 -0.04 6.97 6.85 1wpqA1 GLN 96 HE22 -0.17 0.07 -0.00 -0.04 7.69 7.54 1wpqA1 PHE 97 H -0.24 0.61 -0.36 -0.55 8.34 7.79 1wpqA1 PHE 97 HA 0.02 0.21 0.93 -0.75 4.62 5.03 1wpqA1 PHE 97 HB2 0.09 0.02 -0.05 -0.04 3.15 3.18 1wpqA1 PHE 97 HB3 0.06 -0.01 0.09 -0.04 3.06 3.16 1wpqA1 PHE 97 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.19 1wpqA1 PHE 97 HE2 -0.07 0.02 -0.03 -0.04 7.38 7.26 1wpqA1 PHE 97 HZ -0.07 0.05 -0.03 -0.04 7.32 7.22 1wpqA1 ILE 98 H 0.10 0.44 -0.12 -0.55 8.25 8.13 1wpqA1 ILE 98 HA 0.12 0.07 0.36 -0.75 4.18 3.97 1wpqA1 ILE 98 HB 0.09 0.00 0.01 -0.04 1.89 1.95 1wpqA1 ILE 98 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.27 1wpqA1 ILE 98 HG13 -0.05 0.02 -0.23 -0.04 1.21 0.91 1wpqA1 ILE 98 HG23 0.07 0.10 0.00 -0.04 0.93 1.07 1wpqA1 ILE 98 HD13 0.06 -0.00 -0.05 -0.04 0.88 0.85 1wpqA1 GLY 99 H 0.05 0.19 -0.13 -0.55 8.43 7.99 1wpqA1 GLY 99 HA2 -0.00 0.08 0.29 -0.51 4.01 3.87 1wpqA1 GLY 99 HA3 0.02 0.09 0.24 -0.51 4.01 3.84 1wpqA1 LYS 100 H 0.05 0.13 -0.27 -0.55 8.42 7.78 1wpqA1 LYS 100 HA 0.02 0.09 0.37 -0.75 4.32 4.04 1wpqA1 LYS 100 HB2 0.06 0.01 0.05 -0.04 1.87 1.94 1wpqA1 LYS 100 HB3 0.09 0.03 0.04 -0.04 1.79 1.91 1wpqA1 LYS 100 HG2 0.02 0.02 -0.36 -0.04 1.46 1.10 1wpqA1 LYS 100 HG3 0.03 0.02 -0.02 -0.04 1.46 1.45 1wpqA1 LYS 100 HD2 0.08 0.00 -0.02 -0.04 1.69 1.71 1wpqA1 LYS 100 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.69 1wpqA1 LYS 100 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.93 1wpqA1 LYS 100 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 1wpqA1 ILE 101 H 0.02 0.30 -0.26 -0.55 8.25 7.76 1wpqA1 ILE 101 HA -0.18 0.00 0.35 -0.75 4.18 3.60 1wpqA1 ILE 101 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1wpqA1 ILE 101 HG12 -0.51 -0.07 -0.01 -0.04 1.49 0.85 1wpqA1 ILE 101 HG13 0.01 0.10 0.09 -0.04 1.21 1.37 1wpqA1 ILE 101 HG23 -0.27 -0.02 -0.15 -0.04 0.93 0.45 1wpqA1 ILE 101 HD13 0.25 -0.05 -0.17 -0.04 0.88 0.87 1wpqA1 CYS 102 H -0.02 0.53 -0.20 -0.55 8.50 8.26 1wpqA1 CYS 102 HA -0.02 0.01 0.29 -0.75 4.58 4.11 1wpqA1 CYS 102 HB2 -0.04 0.15 0.13 -0.04 2.97 3.17 1wpqA1 CYS 102 HB3 -0.05 0.02 -0.08 -0.04 2.97 2.82 1wpqA1 ASP 103 H -0.01 0.39 -0.08 -0.55 8.40 8.15 1wpqA1 ASP 103 HA -0.00 0.07 0.34 -0.75 4.63 4.29 1wpqA1 ASP 103 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.73 1wpqA1 ASP 103 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 1wpqA1 GLN 104 H -0.03 0.29 -0.79 -0.55 8.47 7.39 1wpqA1 GLN 104 HA -0.01 0.08 0.62 -0.75 4.36 4.30 1wpqA1 GLN 104 HB2 -0.12 0.27 0.17 -0.04 2.15 2.44 1wpqA1 GLN 104 HB3 -0.11 -0.16 -0.00 -0.04 2.02 1.71 1wpqA1 GLN 104 HG2 -0.04 -0.04 -0.00 -0.04 2.40 2.28 1wpqA1 GLN 104 HG3 -0.04 0.20 -0.01 -0.04 2.39 2.50 1wpqA1 GLN 104 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.83 1wpqA1 GLN 104 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 1wpqA1 LEU 105 H -0.01 0.35 0.00 -0.55 8.37 8.16 1wpqA1 LEU 105 HA 0.06 0.05 0.46 -0.75 4.35 4.16 1wpqA1 LEU 105 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 1wpqA1 LEU 105 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.56 1wpqA1 LEU 105 HG -0.09 0.04 -0.13 -0.04 1.64 1.41 1wpqA1 LEU 105 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.81 1wpqA1 LEU 105 HD23 -0.06 0.02 -0.24 -0.04 0.89 0.57 1wpqA1 LYS 106 H 0.04 0.29 -0.22 -0.55 8.42 7.98 1wpqA1 LYS 106 HA 0.01 -0.03 0.34 -0.75 4.32 3.88 1wpqA1 LYS 106 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1wpqA1 LYS 106 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 1wpqA1 LYS 106 HG2 -0.03 -0.03 -0.19 -0.04 1.46 1.17 1wpqA1 LYS 106 HG3 -0.02 0.18 0.07 -0.04 1.46 1.65 1wpqA1 LYS 106 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 1wpqA1 LYS 106 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1wpqA1 LYS 106 HE2 -0.02 0.26 0.10 -0.04 2.99 3.28 1wpqA1 LYS 106 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.84 1wpqA1 GLY 107 H -0.04 0.14 0.24 -0.55 8.43 8.22 1wpqA1 GLY 107 HA2 -0.11 0.01 0.35 -0.51 4.01 3.75 1wpqA1 GLY 107 HA3 -0.23 0.07 0.56 -0.51 4.01 3.90 1wpqA1 HIS 108 H 0.01 0.39 0.06 -0.55 8.41 8.33 1wpqA1 HIS 108 HA -0.00 0.17 0.90 -0.75 4.63 4.94 1wpqA1 HIS 108 HB2 -0.01 0.09 -0.00 -0.04 3.26 3.30 1wpqA1 HIS 108 HB3 -0.01 -0.11 0.15 -0.04 3.20 3.18 1wpqA1 HIS 108 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.86 1wpqA1 HIS 108 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.59 1wpqA1 LEU 109 H 0.02 0.01 0.05 -0.55 8.37 7.91 1wpqA1 LEU 109 HA 0.05 0.22 0.75 -0.75 4.35 4.61 1wpqA1 LEU 109 HB2 0.03 0.09 -0.02 -0.04 1.64 1.70 1wpqA1 LEU 109 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 1wpqA1 LEU 109 HG 0.06 -0.06 -0.05 -0.04 1.64 1.55 1wpqA1 LEU 109 HD13 0.10 0.01 -0.13 -0.04 0.93 0.87 1wpqA1 LEU 109 HD23 0.07 0.00 -0.24 -0.04 0.89 0.67 1wpqA1 LYS 110 H 0.03 0.23 0.13 -0.55 8.42 8.25 1wpqA1 LYS 110 HA 0.02 0.02 0.48 -0.75 4.32 4.08 1wpqA1 LYS 110 HB2 0.02 0.15 0.08 -0.04 1.87 2.08 1wpqA1 LYS 110 HB3 0.02 -0.18 0.00 -0.04 1.79 1.59 1wpqA1 LYS 110 HG2 0.02 -0.09 0.06 -0.04 1.46 1.40 1wpqA1 LYS 110 HG3 0.02 0.26 0.08 -0.04 1.46 1.78 1wpqA1 LYS 110 HD2 0.02 0.00 -0.01 -0.04 1.69 1.65 1wpqA1 LYS 110 HD3 0.02 0.09 -0.29 -0.04 1.68 1.46 1wpqA1 LYS 110 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.85 1wpqA1 LYS 110 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1wpqA1 ALA 111 H 0.01 0.05 0.16 -0.55 8.40 8.07 1wpqA1 ALA 111 HA 0.01 0.10 0.36 -0.75 4.34 4.04 1wpqA1 ALA 111 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 1wpqA1 ASN 112 H 0.01 -0.01 -0.14 -0.55 8.53 7.85 1wpqA1 ASN 112 HA 0.02 0.24 0.88 -0.75 4.76 5.15 1wpqA1 ASN 112 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 1wpqA1 ASN 112 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 1wpqA1 ASN 112 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1wpqA1 ASN 112 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1wpqA1 PRO 113 HA 0.03 0.13 0.56 -0.51 4.44 4.65 1wpqA1 THR 114 H 0.04 0.77 0.44 -0.55 8.28 8.98 1wpqA1 THR 114 HA 0.06 0.24 0.97 -0.75 4.39 4.90 1wpqA1 THR 114 HB 0.05 -0.10 0.11 -0.04 4.32 4.33 1wpqA1 THR 114 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1wpqA1 GLY 115 H 0.09 0.53 0.29 -0.55 8.43 8.80 1wpqA1 GLY 115 HA2 0.08 0.12 0.97 -0.51 4.01 4.67 1wpqA1 GLY 115 HA3 0.34 0.01 0.31 -0.51 4.01 4.16 1wpqA1 ILE 116 H 0.10 0.69 0.40 -0.55 8.25 8.89 1wpqA1 ILE 116 HA 0.10 0.07 0.93 -0.75 4.18 4.52 1wpqA1 ILE 116 HB 0.04 0.03 -0.17 -0.04 1.89 1.76 1wpqA1 ILE 116 HG12 0.07 0.00 -0.42 -0.04 1.49 1.10 1wpqA1 ILE 116 HG13 0.06 -0.11 -0.48 -0.04 1.21 0.64 1wpqA1 ILE 116 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 1wpqA1 ILE 116 HD13 0.04 0.02 -0.29 -0.04 0.88 0.60 1wpqA1 SER 117 H 0.10 0.68 0.40 -0.55 8.46 9.09 1wpqA1 SER 117 HA 0.21 0.22 1.18 -0.75 4.49 5.34 1wpqA1 SER 117 HB2 0.06 0.04 0.08 -0.04 3.95 4.08 1wpqA1 SER 117 HB3 0.04 -0.00 0.24 -0.04 3.93 4.16 1wpqA1 LEU 118 H 0.15 0.75 0.39 -0.55 8.37 9.12 1wpqA1 LEU 118 HA 0.17 0.26 0.92 -0.75 4.35 4.94 1wpqA1 LEU 118 HB2 0.20 0.03 0.06 -0.04 1.64 1.88 1wpqA1 LEU 118 HB3 0.49 -0.06 0.14 -0.04 1.64 2.17 1wpqA1 LEU 118 HG 0.25 0.04 -0.06 -0.04 1.64 1.83 1wpqA1 LEU 118 HD13 0.07 -0.01 -0.50 -0.04 0.93 0.46 1wpqA1 LEU 118 HD23 -0.16 0.00 -0.15 -0.04 0.89 0.54 1wpqA1 ILE 119 H 0.09 0.04 0.06 -0.55 8.25 7.89 1wpqA1 ILE 119 HA 0.07 0.03 0.50 -0.75 4.18 4.03 1wpqA1 ILE 119 HB -0.04 -0.05 0.05 -0.04 1.89 1.80 1wpqA1 ILE 119 HG12 0.11 -0.00 0.01 -0.04 1.49 1.57 1wpqA1 ILE 119 HG13 0.12 0.07 0.09 -0.04 1.21 1.45 1wpqA1 ILE 119 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 1wpqA1 ILE 119 HD13 0.07 0.00 -0.09 -0.04 0.88 0.83 1wpqA1 LYS 120 H 0.00 0.11 0.20 -0.55 8.42 8.18 1wpqA1 LYS 120 HA -0.05 0.19 1.01 -0.75 4.32 4.72 1wpqA1 LYS 120 HB2 -0.03 -0.10 0.18 -0.04 1.87 1.87 1wpqA1 LYS 120 HB3 -0.04 0.13 -0.26 -0.04 1.79 1.57 1wpqA1 LYS 120 HG2 -0.01 0.10 -0.31 -0.04 1.46 1.20 1wpqA1 LYS 120 HG3 -0.02 0.03 0.06 -0.04 1.46 1.50 1wpqA1 LYS 120 HD2 -0.08 -0.05 0.05 -0.04 1.69 1.57 1wpqA1 LYS 120 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.54 1wpqA1 LYS 120 HE2 -0.01 0.08 0.08 -0.04 2.99 3.10 1wpqA1 LYS 120 HE3 -0.10 0.03 0.09 -0.04 2.99 2.97 1wpqA1 GLY 121 H -0.09 0.43 0.27 -0.55 8.43 8.49 1wpqA1 GLY 121 HA2 -0.03 0.08 0.38 -0.51 4.01 3.94 1wpqA1 GLY 121 HA3 0.01 0.07 0.49 -0.51 4.01 4.06 1wpqA1 VAL 122 H 0.06 0.33 0.23 -0.55 8.24 8.32 1wpqA1 VAL 122 HA -0.04 0.01 0.85 -0.75 4.13 4.19 1wpqA1 VAL 122 HB -0.00 0.11 0.08 -0.04 2.12 2.26 1wpqA1 VAL 122 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 1wpqA1 VAL 122 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.72 1wpqA1 ASP 123 H 0.01 0.54 0.29 -0.55 8.40 8.69 1wpqA1 ASP 123 HA 0.06 0.17 0.88 -0.75 4.63 4.99 1wpqA1 ASP 123 HB2 0.01 0.11 -0.07 -0.04 2.71 2.72 1wpqA1 ASP 123 HB3 0.03 0.01 0.10 -0.04 2.70 2.79 1wpqA1 GLU 124 H 0.01 0.21 0.14 -0.55 8.60 8.42 1wpqA1 GLU 124 HA 0.01 0.19 0.93 -0.75 4.29 4.68 1wpqA1 GLU 124 HB2 0.02 -0.13 -0.11 -0.04 2.09 1.83 1wpqA1 GLU 124 HB3 0.02 0.04 -0.06 -0.04 1.99 1.94 1wpqA1 GLU 124 HG2 0.04 0.28 -0.02 -0.04 2.34 2.60 1wpqA1 GLU 124 HG3 0.02 -0.10 -0.14 -0.04 2.34 2.08 1wpqA1 GLY 125 H 0.01 0.74 0.04 -0.55 8.43 8.68 1wpqA1 GLY 125 HA2 -0.01 0.14 0.77 -0.51 4.01 4.39 1wpqA1 GLY 125 HA3 -0.00 -0.01 0.14 -0.51 4.01 3.63 1wpqA1 PRO 126 HA -0.05 0.05 0.34 -0.51 4.44 4.27 1wpqA1 PRO 126 HB2 -0.02 -0.12 0.16 -0.04 2.28 2.26 1wpqA1 PRO 126 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1wpqA1 PRO 126 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1wpqA1 PRO 126 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1wpqA1 PRO 126 HD2 -0.01 0.10 0.10 -0.04 3.68 3.82 1wpqA1 PRO 126 HD3 -0.02 0.11 0.16 -0.04 3.65 3.87 1wpqA1 ASN 127 H -0.01 0.08 -0.11 -0.55 8.53 7.94 1wpqA1 ASN 127 HA -0.01 0.20 0.84 -0.75 4.76 5.03 1wpqA1 ASN 127 HB2 0.00 0.03 0.09 -0.04 2.88 2.97 1wpqA1 ASN 127 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 1wpqA1 ASN 127 HD21 -0.01 -0.02 0.03 -0.04 7.03 7.00 1wpqA1 ASN 127 HD22 -0.01 0.02 0.04 -0.04 7.74 7.74 1wpqA1 GLY 128 H 0.02 0.34 0.08 -0.55 8.43 8.33 1wpqA1 GLY 128 HA2 0.11 0.00 0.30 -0.51 4.01 3.92 1wpqA1 GLY 128 HA3 0.11 0.12 0.59 -0.51 4.01 4.32 1wpqA1 LEU 129 H 0.14 0.16 0.18 -0.55 8.37 8.30 1wpqA1 LEU 129 HA 0.03 0.11 0.49 -0.75 4.35 4.22 1wpqA1 LEU 129 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 1wpqA1 LEU 129 HB3 0.09 0.23 0.12 -0.04 1.64 2.03 1wpqA1 LEU 129 HG 0.05 -0.11 -0.27 -0.04 1.64 1.26 1wpqA1 LEU 129 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 1wpqA1 LEU 129 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 1wpqA1 LYS 130 H 0.02 0.42 0.10 -0.55 8.42 8.41 1wpqA1 LYS 130 HA 0.01 0.10 0.58 -0.75 4.32 4.25 1wpqA1 LYS 130 HB2 0.01 0.12 -0.37 -0.04 1.87 1.59 1wpqA1 LYS 130 HB3 0.00 -0.11 -0.37 -0.04 1.79 1.27 1wpqA1 LYS 130 HG2 -0.01 -0.05 -0.29 -0.04 1.46 1.07 1wpqA1 LYS 130 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1wpqA1 LYS 130 HD2 -0.00 0.03 -0.13 -0.04 1.69 1.54 1wpqA1 LYS 130 HD3 -0.01 0.02 -0.19 -0.04 1.68 1.46 1wpqA1 LYS 130 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 1wpqA1 LYS 130 HE3 -0.02 -0.04 -0.16 -0.04 2.99 2.73 1wpqA1 LEU 131 H -0.00 0.19 0.07 -0.55 8.37 8.08 1wpqA1 LEU 131 HA -0.02 0.11 0.59 -0.75 4.35 4.27 1wpqA1 LEU 131 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.63 1wpqA1 LEU 131 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.62 1wpqA1 LEU 131 HG 0.01 0.05 0.04 -0.04 1.64 1.69 1wpqA1 LEU 131 HD13 0.00 0.02 0.04 -0.04 0.93 0.94 1wpqA1 LEU 131 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1wpqA1 ILE 132 H -0.08 0.27 0.17 -0.55 8.25 8.06 1wpqA1 ILE 132 HA -0.09 0.12 0.32 -0.75 4.18 3.77 1wpqA1 ILE 132 HB -0.13 0.02 0.08 -0.04 1.89 1.82 1wpqA1 ILE 132 HG12 -0.41 0.04 -0.15 -0.04 1.49 0.93 1wpqA1 ILE 132 HG13 -0.21 -0.00 -0.14 -0.04 1.21 0.82 1wpqA1 ILE 132 HG23 -0.15 0.01 -0.18 -0.04 0.93 0.57 1wpqA1 ILE 132 HD13 -0.54 0.00 -0.28 -0.04 0.88 0.02 1wpqA1 SER 133 H -0.06 0.13 -0.10 -0.55 8.46 7.88 1wpqA1 SER 133 HA -0.09 0.09 0.35 -0.75 4.49 4.09 1wpqA1 SER 133 HB2 -0.02 0.11 0.01 -0.04 3.95 4.01 1wpqA1 SER 133 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 1wpqA1 GLU 134 H -0.04 0.02 -0.48 -0.55 8.60 7.56 1wpqA1 GLU 134 HA -0.03 0.08 0.40 -0.75 4.29 3.98 1wpqA1 GLU 134 HB2 -0.02 0.14 0.10 -0.04 2.09 2.27 1wpqA1 GLU 134 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.96 1wpqA1 GLU 134 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 1wpqA1 GLU 134 HG3 -0.02 -0.13 0.01 -0.04 2.34 2.17 1wpqA1 VAL 135 H -0.05 0.43 -0.13 -0.55 8.24 7.94 1wpqA1 VAL 135 HA -0.04 0.05 0.35 -0.75 4.13 3.73 1wpqA1 VAL 135 HB -0.06 0.06 0.08 -0.04 2.12 2.15 1wpqA1 VAL 135 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 1wpqA1 VAL 135 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.80 1wpqA1 ILE 136 H -0.12 0.48 -0.23 -0.55 8.25 7.84 1wpqA1 ILE 136 HA -0.18 0.03 0.38 -0.75 4.18 3.64 1wpqA1 ILE 136 HB -0.26 0.08 0.09 -0.04 1.89 1.75 1wpqA1 ILE 136 HG12 -0.30 -0.02 -0.08 -0.04 1.49 1.05 1wpqA1 ILE 136 HG13 -0.19 0.18 -0.05 -0.04 1.21 1.11 1wpqA1 ILE 136 HG23 -0.83 0.01 -0.19 -0.04 0.93 -0.12 1wpqA1 ILE 136 HD13 -0.43 -0.04 -0.10 -0.04 0.88 0.28 1wpqA1 GLY 137 H -0.09 0.59 -0.03 -0.55 8.43 8.35 1wpqA1 GLY 137 HA2 -0.05 0.13 0.39 -0.51 4.01 3.97 1wpqA1 GLY 137 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 1wpqA1 GLU 138 H -0.05 0.55 -0.16 -0.55 8.60 8.40 1wpqA1 GLU 138 HA -0.02 0.06 0.46 -0.75 4.29 4.03 1wpqA1 GLU 138 HB2 -0.03 0.08 0.12 -0.04 2.09 2.21 1wpqA1 GLU 138 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.88 1wpqA1 GLU 138 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.29 1wpqA1 GLU 138 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 1wpqA1 ARG 139 H -0.05 0.40 -0.17 -0.55 8.46 8.08 1wpqA1 ARG 139 HA -0.03 0.05 0.45 -0.75 4.34 4.06 1wpqA1 ARG 139 HB2 -0.05 0.31 0.20 -0.04 1.90 2.31 1wpqA1 ARG 139 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.66 1wpqA1 ARG 139 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.60 1wpqA1 ARG 139 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 1wpqA1 ARG 139 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1wpqA1 ARG 139 HD3 -0.04 -0.06 -0.09 -0.04 3.22 2.98 1wpqA1 LEU 140 H -0.05 0.55 -0.12 -0.55 8.37 8.20 1wpqA1 LEU 140 HA -0.01 0.08 0.65 -0.75 4.35 4.31 1wpqA1 LEU 140 HB2 -0.03 0.07 -0.06 -0.04 1.64 1.58 1wpqA1 LEU 140 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 1wpqA1 LEU 140 HG -0.08 -0.04 -0.06 -0.04 1.64 1.41 1wpqA1 LEU 140 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1wpqA1 LEU 140 HD23 0.01 0.01 -0.19 -0.04 0.89 0.69 1wpqA1 GLY 141 H -0.02 0.12 -0.49 -0.55 8.43 7.49 1wpqA1 GLY 141 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.82 1wpqA1 GLY 141 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1wpqA1 ILE 142 H -0.01 0.24 0.04 -0.55 8.25 7.97 1wpqA1 ILE 142 HA 0.02 0.25 0.82 -0.75 4.18 4.51 1wpqA1 ILE 142 HB 0.05 0.31 0.07 -0.04 1.89 2.27 1wpqA1 ILE 142 HG12 0.03 -0.11 -0.21 -0.04 1.49 1.15 1wpqA1 ILE 142 HG13 0.06 -0.03 -0.41 -0.04 1.21 0.79 1wpqA1 ILE 142 HG23 0.04 0.05 -0.37 -0.04 0.93 0.60 1wpqA1 ILE 142 HD13 0.20 -0.03 -0.34 -0.04 0.88 0.66 1wpqA1 PRO 143 HA 0.01 -0.04 0.53 -0.51 4.44 4.43 1wpqA1 PRO 143 HB2 0.03 -0.01 0.09 -0.04 2.28 2.35 1wpqA1 PRO 143 HB3 0.02 -0.07 0.12 -0.04 2.02 2.04 1wpqA1 PRO 143 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1wpqA1 PRO 143 HG3 0.01 0.00 0.06 -0.04 2.03 2.07 1wpqA1 PRO 143 HD2 0.03 0.30 0.28 -0.04 3.68 4.25 1wpqA1 PRO 143 HD3 0.02 0.25 0.24 -0.04 3.65 4.11 1wpqA1 MET 144 H 0.01 0.08 0.27 -0.55 8.47 8.28 1wpqA1 MET 144 HA 0.05 0.49 1.20 -0.75 4.52 5.52 1wpqA1 MET 144 HB2 -0.00 -0.10 0.07 -0.04 2.15 2.08 1wpqA1 MET 144 HB3 0.01 -0.06 0.06 -0.04 2.03 2.00 1wpqA1 MET 144 HG2 0.00 0.23 -0.43 -0.04 2.63 2.39 1wpqA1 MET 144 HG3 -0.05 0.01 0.02 -0.04 2.56 2.50 1wpqA1 MET 144 HE3 0.20 0.07 -0.19 -0.04 2.10 2.14 1wpqA1 SER 145 H 0.06 0.46 0.52 -0.55 8.46 8.96 1wpqA1 SER 145 HA 0.02 0.15 0.97 -0.75 4.49 4.87 1wpqA1 SER 145 HB2 0.05 0.02 0.04 -0.04 3.95 4.02 1wpqA1 SER 145 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1wpqA1 VAL 146 H 0.03 0.56 0.41 -0.55 8.24 8.69 1wpqA1 VAL 146 HA 0.05 0.24 1.00 -0.75 4.13 4.68 1wpqA1 VAL 146 HB 0.03 0.08 0.04 -0.04 2.12 2.22 1wpqA1 VAL 146 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1wpqA1 VAL 146 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1wpqA1 LEU 147 H 0.08 0.54 0.22 -0.55 8.37 8.66 1wpqA1 LEU 147 HA 0.06 0.28 0.90 -0.75 4.35 4.83 1wpqA1 LEU 147 HB2 0.09 0.01 -0.18 -0.04 1.64 1.52 1wpqA1 LEU 147 HB3 0.16 -0.02 0.03 -0.04 1.64 1.77 1wpqA1 LEU 147 HG 0.11 -0.01 -0.20 -0.04 1.64 1.49 1wpqA1 LEU 147 HD13 0.18 0.02 -0.19 -0.04 0.93 0.90 1wpqA1 LEU 147 HD23 0.42 -0.01 -0.32 -0.04 0.89 0.94 1wpqA1 MET 148 H 0.03 0.82 0.29 -0.55 8.47 9.07 1wpqA1 MET 148 HA 0.04 0.17 0.87 -0.75 4.52 4.85 1wpqA1 MET 148 HB2 -0.02 -0.07 0.05 -0.04 2.15 2.07 1wpqA1 MET 148 HB3 -0.02 0.01 0.05 -0.04 2.03 2.04 1wpqA1 MET 148 HG2 0.03 -0.13 -0.66 -0.04 2.63 1.82 1wpqA1 MET 148 HG3 -0.01 0.04 -0.29 -0.04 2.56 2.26 1wpqA1 MET 148 HE3 0.05 0.00 -0.18 -0.04 2.10 1.93 1wpqA1 GLY 149 H -0.02 0.36 0.18 -0.55 8.43 8.40 1wpqA1 GLY 149 HA2 -0.03 0.02 0.01 -0.51 4.01 3.49 1wpqA1 GLY 149 HA3 -0.04 0.07 0.26 -0.51 4.01 3.79 1wpqA1 ALA 150 H -0.04 0.14 -0.02 -0.55 8.40 7.93 1wpqA1 ALA 150 HA -0.06 -0.00 0.49 -0.75 4.34 4.00 1wpqA1 ALA 150 HB3 -0.02 -0.02 -0.09 -0.04 1.41 1.24 1wpqA1 ASN 151 H -0.18 0.22 0.16 -0.55 8.53 8.18 1wpqA1 ASN 151 HA -0.07 0.31 0.93 -0.75 4.76 5.17 1wpqA1 ASN 151 HB2 -0.68 -0.05 0.07 -0.04 2.88 2.17 1wpqA1 ASN 151 HB3 -0.22 0.05 -0.04 -0.04 2.79 2.53 1wpqA1 ASN 151 HD21 0.14 -0.11 -0.25 -0.04 7.03 6.77 1wpqA1 ASN 151 HD22 0.13 -0.00 -0.14 -0.04 7.74 7.69 1wpqA1 ILE 152 H -0.10 0.17 -0.09 -0.55 8.25 7.68 1wpqA1 ILE 152 HA -0.16 -0.03 0.41 -0.75 4.18 3.65 1wpqA1 ILE 152 HB -0.03 -0.00 0.10 -0.04 1.89 1.92 1wpqA1 ILE 152 HG12 -0.05 -0.08 -0.01 -0.04 1.49 1.31 1wpqA1 ILE 152 HG13 -0.01 0.11 -0.02 -0.04 1.21 1.24 1wpqA1 ILE 152 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.85 1wpqA1 ILE 152 HD13 -0.05 0.07 -0.21 -0.04 0.88 0.65 1wpqA1 ALA 153 H -0.13 0.06 0.25 -0.55 8.40 8.04 1wpqA1 ALA 153 HA 0.18 0.13 0.32 -0.75 4.34 4.21 1wpqA1 ALA 153 HB3 0.20 0.03 0.01 -0.04 1.41 1.60 1wpqA1 SER 154 H 0.05 0.06 -0.09 -0.55 8.46 7.93 1wpqA1 SER 154 HA 0.09 0.15 0.32 -0.75 4.49 4.30 1wpqA1 SER 154 HB2 0.08 0.11 0.00 -0.04 3.95 4.10 1wpqA1 SER 154 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 1wpqA1 GLU 155 H 0.03 0.11 -0.39 -0.55 8.60 7.81 1wpqA1 GLU 155 HA 0.05 0.12 0.51 -0.75 4.29 4.20 1wpqA1 GLU 155 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1wpqA1 GLU 155 HB3 0.03 0.09 -0.08 -0.04 1.99 1.99 1wpqA1 GLU 155 HG2 0.04 0.05 -0.01 -0.04 2.34 2.37 1wpqA1 GLU 155 HG3 0.03 -0.06 -0.06 -0.04 2.34 2.21 1wpqA1 VAL 156 H 0.05 0.37 -0.11 -0.55 8.24 8.00 1wpqA1 VAL 156 HA 0.04 0.13 0.31 -0.75 4.13 3.86 1wpqA1 VAL 156 HB 0.23 0.03 0.02 -0.04 2.12 2.36 1wpqA1 VAL 156 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.63 1wpqA1 VAL 156 HG23 0.16 0.05 -0.20 -0.04 0.95 0.92 1wpqA1 ALA 157 H -0.02 0.53 -0.25 -0.55 8.40 8.10 1wpqA1 ALA 157 HA -0.22 0.07 0.47 -0.75 4.34 3.91 1wpqA1 ALA 157 HB3 -0.44 0.01 0.01 -0.04 1.41 0.95 1wpqA1 ASP 158 H -0.02 0.20 -0.46 -0.55 8.40 7.58 1wpqA1 ASP 158 HA 0.13 0.14 0.63 -0.75 4.63 4.77 1wpqA1 ASP 158 HB2 0.07 0.00 0.18 -0.04 2.71 2.91 1wpqA1 ASP 158 HB3 0.08 -0.07 0.15 -0.04 2.70 2.82 1wpqA1 GLU 159 H -0.02 0.27 -0.77 -0.55 8.60 7.53 1wpqA1 GLU 159 HA 0.02 0.08 0.19 -0.75 4.29 3.82 1wpqA1 GLU 159 HB2 0.04 0.14 -0.29 -0.04 2.09 1.94 1wpqA1 GLU 159 HB3 0.04 -0.10 0.16 -0.04 1.99 2.05 1wpqA1 GLU 159 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1wpqA1 GLU 159 HG3 -0.02 0.11 -0.15 -0.04 2.34 2.25 1wpqA1 LYS 160 H 0.05 0.36 -0.26 -0.55 8.42 8.02 1wpqA1 LYS 160 HA 0.09 0.04 0.58 -0.75 4.32 4.28 1wpqA1 LYS 160 HB2 0.06 -0.04 -0.02 -0.04 1.87 1.83 1wpqA1 LYS 160 HB3 0.08 -0.03 -0.03 -0.04 1.79 1.77 1wpqA1 LYS 160 HG2 0.06 0.02 -0.04 -0.04 1.46 1.45 1wpqA1 LYS 160 HG3 0.06 0.08 -0.12 -0.04 1.46 1.44 1wpqA1 LYS 160 HD2 0.05 -0.09 -0.00 -0.04 1.69 1.60 1wpqA1 LYS 160 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.64 1wpqA1 LYS 160 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1wpqA1 LYS 160 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 1wpqA1 PHE 161 H 0.23 0.05 0.16 -0.55 8.34 8.22 1wpqA1 PHE 161 HA 0.07 0.20 0.42 -0.75 4.62 4.55 1wpqA1 PHE 161 HB2 0.03 0.02 0.17 -0.04 3.15 3.33 1wpqA1 PHE 161 HB3 0.03 -0.08 0.12 -0.04 3.06 3.09 1wpqA1 PHE 161 HD2 0.03 0.01 -0.06 -0.04 7.28 7.21 1wpqA1 PHE 161 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 1wpqA1 PHE 161 HZ 0.00 -0.06 -0.08 -0.04 7.32 7.14 1wpqA1 CYS 162 H -0.78 0.62 0.37 -0.55 8.50 8.16 1wpqA1 CYS 162 HA -0.27 -0.02 0.54 -0.75 4.58 4.07 1wpqA1 CYS 162 HB2 -0.05 -0.01 0.22 -0.04 2.97 3.08 1wpqA1 CYS 162 HB3 -0.03 0.11 -0.14 -0.04 2.97 2.87 1wpqA1 GLU 163 H -0.16 0.13 0.21 -0.55 8.60 8.23 1wpqA1 GLU 163 HA -0.34 0.32 1.01 -0.75 4.29 4.52 1wpqA1 GLU 163 HB2 -0.10 -0.18 -0.00 -0.04 2.09 1.77 1wpqA1 GLU 163 HB3 -0.12 0.13 0.14 -0.04 1.99 2.10 1wpqA1 GLU 163 HG2 -0.07 0.10 -0.22 -0.04 2.34 2.11 1wpqA1 GLU 163 HG3 -0.08 -0.07 -0.07 -0.04 2.34 2.08 1wpqA1 THR 164 H -0.25 0.67 0.34 -0.55 8.28 8.49 1wpqA1 THR 164 HA -0.10 -0.08 0.41 -0.75 4.39 3.86 1wpqA1 THR 164 HB -0.46 0.12 -0.46 -0.04 4.32 3.48 1wpqA1 THR 164 HG23 -0.26 0.02 -0.45 -0.04 1.22 0.48 1wpqA1 THR 165 H -0.04 0.44 0.02 -0.55 8.28 8.14 1wpqA1 THR 165 HA -0.05 0.27 1.16 -0.75 4.39 5.02 1wpqA1 THR 165 HB -0.03 0.18 0.24 -0.04 4.32 4.67 1wpqA1 THR 165 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.01 1wpqA1 ILE 166 H -0.02 0.73 0.36 -0.55 8.25 8.76 1wpqA1 ILE 166 HA 0.01 0.34 1.23 -0.75 4.18 5.01 1wpqA1 ILE 166 HB -0.00 -0.04 0.04 -0.04 1.89 1.85 1wpqA1 ILE 166 HG12 0.03 0.06 -0.06 -0.04 1.49 1.48 1wpqA1 ILE 166 HG13 -0.01 -0.09 -0.31 -0.04 1.21 0.77 1wpqA1 ILE 166 HG23 0.02 0.01 -0.22 -0.04 0.93 0.69 1wpqA1 ILE 166 HD13 0.02 0.02 -0.25 -0.04 0.88 0.62 1wpqA1 GLY 167 H 0.01 0.58 0.22 -0.55 8.43 8.70 1wpqA1 GLY 167 HA2 -0.00 0.26 0.85 -0.51 4.01 4.61 1wpqA1 GLY 167 HA3 -0.00 -0.09 0.29 -0.51 4.01 3.69 1wpqA1 CYS 168 H 0.01 0.75 0.28 -0.55 8.50 9.00 1wpqA1 CYS 168 HA 0.01 0.11 0.86 -0.75 4.58 4.81 1wpqA1 CYS 168 HB2 0.02 0.03 -0.26 -0.04 2.97 2.72 1wpqA1 CYS 168 HB3 0.02 0.02 -0.05 -0.04 2.97 2.91 1wpqA1 LYS 169 H 0.01 0.20 0.19 -0.55 8.42 8.27 1wpqA1 LYS 169 HA 0.01 0.09 0.62 -0.75 4.32 4.28 1wpqA1 LYS 169 HB2 0.01 0.01 0.16 -0.04 1.87 2.00 1wpqA1 LYS 169 HB3 0.01 0.03 0.10 -0.04 1.79 1.90 1wpqA1 LYS 169 HG2 0.01 0.05 0.12 -0.04 1.46 1.60 1wpqA1 LYS 169 HG3 0.01 -0.02 0.15 -0.04 1.46 1.55 1wpqA1 LYS 169 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1wpqA1 LYS 169 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 1wpqA1 LYS 169 HE2 0.00 0.04 0.04 -0.04 2.99 3.03 1wpqA1 LYS 169 HE3 0.00 -0.07 0.06 -0.04 2.99 2.94 1wpqA1 ASP 170 H 0.01 0.06 -0.03 -0.55 8.40 7.89 1wpqA1 ASP 170 HA 0.01 0.23 0.64 -0.75 4.63 4.75 1wpqA1 ASP 170 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 1wpqA1 ASP 170 HB3 0.02 -0.04 0.10 -0.04 2.70 2.75 1wpqA1 PRO 171 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1wpqA1 PRO 171 HB2 0.01 -0.00 0.11 -0.04 2.28 2.36 1wpqA1 PRO 171 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1wpqA1 PRO 171 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1wpqA1 PRO 171 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1wpqA1 PRO 171 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 1wpqA1 PRO 171 HD3 0.01 0.39 0.41 -0.04 3.65 4.42 1wpqA1 ALA 172 H 0.01 0.18 -0.04 -0.55 8.40 8.00 1wpqA1 ALA 172 HA 0.01 0.10 0.38 -0.75 4.34 4.07 1wpqA1 ALA 172 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1wpqA1 GLN 173 H 0.02 0.05 -0.30 -0.55 8.47 7.69 1wpqA1 GLN 173 HA 0.04 0.11 0.34 -0.75 4.36 4.10 1wpqA1 GLN 173 HB2 0.03 0.05 0.04 -0.04 2.15 2.22 1wpqA1 GLN 173 HB3 0.03 -0.01 0.00 -0.04 2.02 2.00 1wpqA1 GLN 173 HG2 0.03 -0.01 -0.11 -0.04 2.40 2.27 1wpqA1 GLN 173 HG3 0.04 -0.04 -0.23 -0.04 2.39 2.12 1wpqA1 GLN 173 HE21 0.05 0.09 -0.08 -0.04 6.97 6.99 1wpqA1 GLN 173 HE22 0.04 -0.04 -0.13 -0.04 7.69 7.53 1wpqA1 GLY 174 H 0.02 0.39 -0.43 -0.55 8.43 7.87 1wpqA1 GLY 174 HA2 0.03 -0.01 0.36 -0.51 4.01 3.87 1wpqA1 GLY 174 HA3 0.02 0.05 0.23 -0.51 4.01 3.81 1wpqA1 GLN 175 H 0.03 0.61 -0.04 -0.55 8.47 8.51 1wpqA1 GLN 175 HA 0.03 0.01 0.42 -0.75 4.36 4.07 1wpqA1 GLN 175 HB2 0.02 -0.02 0.09 -0.04 2.15 2.19 1wpqA1 GLN 175 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 1wpqA1 GLN 175 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.34 1wpqA1 GLN 175 HG3 0.03 0.03 -0.18 -0.04 2.39 2.22 1wpqA1 GLN 175 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1wpqA1 GLN 175 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1wpqA1 LEU 176 H 0.05 0.46 -0.19 -0.55 8.37 8.14 1wpqA1 LEU 176 HA 0.11 0.06 0.39 -0.75 4.35 4.16 1wpqA1 LEU 176 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 1wpqA1 LEU 176 HB3 0.09 0.05 0.08 -0.04 1.64 1.81 1wpqA1 LEU 176 HG 0.06 0.01 -0.05 -0.04 1.64 1.62 1wpqA1 LEU 176 HD13 0.29 -0.00 -0.25 -0.04 0.93 0.92 1wpqA1 LEU 176 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 1wpqA1 LEU 177 H 0.07 0.51 -0.22 -0.55 8.37 8.19 1wpqA1 LEU 177 HA 0.04 0.06 0.34 -0.75 4.35 4.04 1wpqA1 LEU 177 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 1wpqA1 LEU 177 HB3 0.03 -0.08 -0.09 -0.04 1.64 1.46 1wpqA1 LEU 177 HG 0.05 0.15 0.01 -0.04 1.64 1.81 1wpqA1 LEU 177 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1wpqA1 LEU 177 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.73 1wpqA1 LYS 178 H 0.05 0.39 -0.43 -0.55 8.42 7.88 1wpqA1 LYS 178 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 1wpqA1 LYS 178 HB2 0.02 -0.04 0.03 -0.04 1.87 1.85 1wpqA1 LYS 178 HB3 0.04 0.19 0.13 -0.04 1.79 2.11 1wpqA1 LYS 178 HG2 0.03 0.06 -0.22 -0.04 1.46 1.29 1wpqA1 LYS 178 HG3 0.01 -0.09 0.00 -0.04 1.46 1.34 1wpqA1 LYS 178 HD2 0.01 -0.10 -0.08 -0.04 1.69 1.47 1wpqA1 LYS 178 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1wpqA1 LYS 178 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1wpqA1 LYS 178 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 1wpqA1 GLU 179 H 0.11 0.42 -0.22 -0.55 8.60 8.36 1wpqA1 GLU 179 HA 0.10 0.03 0.44 -0.75 4.29 4.11 1wpqA1 GLU 179 HB2 0.23 0.12 0.14 -0.04 2.09 2.54 1wpqA1 GLU 179 HB3 0.24 -0.01 -0.03 -0.04 1.99 2.15 1wpqA1 GLU 179 HG2 0.07 -0.03 0.00 -0.04 2.34 2.34 1wpqA1 GLU 179 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 1wpqA1 LEU 180 H 0.09 0.30 -0.32 -0.55 8.37 7.89 1wpqA1 LEU 180 HA -0.37 0.11 0.42 -0.75 4.35 3.76 1wpqA1 LEU 180 HB2 -1.07 -0.00 -0.02 -0.04 1.64 0.50 1wpqA1 LEU 180 HB3 -0.22 -0.00 0.03 -0.04 1.64 1.40 1wpqA1 LEU 180 HG -0.35 -0.00 -0.23 -0.04 1.64 1.02 1wpqA1 LEU 180 HD13 -1.09 0.01 -0.06 -0.04 0.93 -0.24 1wpqA1 LEU 180 HD23 -0.27 -0.03 -0.14 -0.04 0.89 0.40 1wpqA1 MET 181 H -0.00 0.24 -0.30 -0.55 8.47 7.87 1wpqA1 MET 181 HA -0.01 0.16 0.67 -0.75 4.52 4.59 1wpqA1 MET 181 HB2 0.07 -0.02 -0.04 -0.04 2.15 2.12 1wpqA1 MET 181 HB3 0.21 -0.11 -0.11 -0.04 2.03 1.97 1wpqA1 MET 181 HG2 -0.03 0.16 -0.08 -0.04 2.63 2.64 1wpqA1 MET 181 HG3 0.04 -0.15 -0.15 -0.04 2.56 2.26 1wpqA1 MET 181 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.93 1wpqA1 GLN 182 H 0.06 0.56 -0.01 -0.55 8.47 8.53 1wpqA1 GLN 182 HA 0.14 0.11 0.49 -0.75 4.36 4.34 1wpqA1 GLN 182 HB2 0.03 -0.13 0.16 -0.04 2.15 2.16 1wpqA1 GLN 182 HB3 0.06 0.08 0.09 -0.04 2.02 2.20 1wpqA1 GLN 182 HG2 0.06 0.02 -0.29 -0.04 2.40 2.15 1wpqA1 GLN 182 HG3 0.03 -0.01 0.15 -0.04 2.39 2.52 1wpqA1 GLN 182 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.83 1wpqA1 GLN 182 HE22 0.05 0.11 -0.09 -0.04 7.69 7.72 1wpqA1 THR 183 H 0.13 0.53 0.29 -0.55 8.28 8.68 1wpqA1 THR 183 HA 0.07 0.24 0.71 -0.75 4.39 4.66 1wpqA1 THR 183 HB 0.22 -0.02 0.03 -0.04 4.32 4.51 1wpqA1 THR 183 HG23 0.07 -0.33 -0.06 -0.04 1.22 0.86 1wpqA1 PRO 184 HA 0.09 0.07 0.41 -0.51 4.44 4.51 1wpqA1 PRO 184 HB2 0.08 0.05 0.02 -0.04 2.28 2.38 1wpqA1 PRO 184 HB3 0.07 0.01 0.10 -0.04 2.02 2.17 1wpqA1 PRO 184 HG2 0.05 0.06 0.06 -0.04 2.03 2.15 1wpqA1 PRO 184 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1wpqA1 PRO 184 HD2 0.05 0.13 0.18 -0.04 3.68 4.00 1wpqA1 PRO 184 HD3 0.05 0.21 0.16 -0.04 3.65 4.02 1wpqA1 ASN 185 H 0.11 0.03 -0.57 -0.55 8.53 7.54 1wpqA1 ASN 185 HA 0.23 0.18 0.89 -0.75 4.76 5.31 1wpqA1 ASN 185 HB2 0.09 0.01 -0.15 -0.04 2.88 2.79 1wpqA1 ASN 185 HB3 0.11 -0.01 -0.25 -0.04 2.79 2.60 1wpqA1 ASN 185 HD21 0.15 -0.04 -0.04 -0.04 7.03 7.06 1wpqA1 ASN 185 HD22 0.32 -0.11 0.04 -0.04 7.74 7.95 1wpqA1 PHE 186 H 0.14 0.23 -0.30 -0.55 8.34 7.85 1wpqA1 PHE 186 HA -0.13 0.20 0.69 -0.75 4.62 4.63 1wpqA1 PHE 186 HB2 -0.02 0.01 -0.14 -0.04 3.15 2.97 1wpqA1 PHE 186 HB3 -0.02 -0.01 0.17 -0.04 3.06 3.16 1wpqA1 PHE 186 HD2 -0.01 0.25 -0.12 -0.04 7.28 7.36 1wpqA1 PHE 186 HE2 0.11 -0.04 -0.23 -0.04 7.38 7.19 1wpqA1 PHE 186 HZ 0.32 -0.10 -0.22 -0.04 7.32 7.28 1wpqA1 ARG 187 H -0.31 0.56 0.09 -0.55 8.46 8.24 1wpqA1 ARG 187 HA -0.07 0.10 0.68 -0.75 4.34 4.29 1wpqA1 ARG 187 HB2 -0.10 -0.09 0.08 -0.04 1.90 1.76 1wpqA1 ARG 187 HB3 0.02 -0.00 0.00 -0.04 1.80 1.78 1wpqA1 ARG 187 HG2 -0.18 0.08 -0.10 -0.04 1.67 1.43 1wpqA1 ARG 187 HG3 0.37 -0.04 -0.05 -0.04 1.67 1.92 1wpqA1 ARG 187 HD2 0.05 0.08 -0.37 -0.04 3.22 2.94 1wpqA1 ARG 187 HD3 0.22 0.20 -0.17 -0.04 3.22 3.42 1wpqA1 ILE 188 H -0.08 0.21 0.21 -0.55 8.25 8.04 1wpqA1 ILE 188 HA -0.17 0.25 1.01 -0.75 4.18 4.51 1wpqA1 ILE 188 HB -0.05 0.04 0.06 -0.04 1.89 1.89 1wpqA1 ILE 188 HG12 -0.30 -0.05 -0.34 -0.04 1.49 0.75 1wpqA1 ILE 188 HG13 -0.24 0.11 -0.33 -0.04 1.21 0.71 1wpqA1 ILE 188 HG23 -0.04 -0.04 -0.31 -0.04 0.93 0.50 1wpqA1 ILE 188 HD13 0.02 0.04 -0.24 -0.04 0.88 0.65 1wpqA1 THR 189 H -0.07 0.42 0.34 -0.55 8.28 8.42 1wpqA1 THR 189 HA -0.02 0.19 0.91 -0.75 4.39 4.72 1wpqA1 THR 189 HB -0.03 -0.10 0.17 -0.04 4.32 4.33 1wpqA1 THR 189 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1wpqA1 VAL 190 H -0.00 0.22 0.14 -0.55 8.24 8.04 1wpqA1 VAL 190 HA -0.00 0.24 0.99 -0.75 4.13 4.59 1wpqA1 VAL 190 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 1wpqA1 VAL 190 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1wpqA1 VAL 190 HG23 0.01 0.02 -0.13 -0.04 0.95 0.80 1wpqA1 VAL 191 H -0.00 0.78 0.48 -0.55 8.24 8.94 1wpqA1 VAL 191 HA 0.00 0.20 0.80 -0.75 4.13 4.38 1wpqA1 VAL 191 HB -0.00 -0.09 0.11 -0.04 2.12 2.09 1wpqA1 VAL 191 HG13 -0.01 0.04 -0.25 -0.04 0.97 0.70 1wpqA1 VAL 191 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.69 1wpqA1 GLN 192 H 0.00 0.16 0.15 -0.55 8.47 8.24 1wpqA1 GLN 192 HA 0.00 0.36 0.75 -0.75 4.36 4.72 1wpqA1 GLN 192 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1wpqA1 GLN 192 HB3 0.01 0.01 0.19 -0.04 2.02 2.18 1wpqA1 GLN 192 HG2 0.01 0.24 -0.04 -0.04 2.40 2.56 1wpqA1 GLN 192 HG3 0.01 -0.08 0.01 -0.04 2.39 2.28 1wpqA1 GLN 192 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 1wpqA1 GLN 192 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.62 1wpqA1 GLU 193 H -0.00 0.07 -0.17 -0.55 8.60 7.95 1wpqA1 GLU 193 HA -0.00 0.23 0.52 -0.75 4.29 4.28 1wpqA1 GLU 193 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 1wpqA1 GLU 193 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 1wpqA1 GLU 193 HG2 -0.01 -0.13 0.09 -0.04 2.34 2.26 1wpqA1 GLU 193 HG3 0.01 0.17 0.04 -0.04 2.34 2.51 1wpqA1 VAL 194 H -0.00 0.62 -0.39 -0.55 8.24 7.92 1wpqA1 VAL 194 HA -0.01 -0.02 0.20 -0.75 4.13 3.54 1wpqA1 VAL 194 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 1wpqA1 VAL 194 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 1wpqA1 VAL 194 HG23 0.00 0.09 -0.21 -0.04 0.95 0.79 1wpqA1 ASP 195 H -0.00 0.20 -0.09 -0.55 8.40 7.97 1wpqA1 ASP 195 HA -0.00 -0.02 0.34 -0.75 4.63 4.19 1wpqA1 ASP 195 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 1wpqA1 ASP 195 HB3 0.02 0.07 -0.04 -0.04 2.70 2.70 1wpqA1 THR 196 H -0.02 0.21 -0.22 -0.55 8.28 7.70 1wpqA1 THR 196 HA -0.04 0.07 0.38 -0.75 4.39 4.04 1wpqA1 THR 196 HB -0.09 0.04 0.07 -0.04 4.32 4.30 1wpqA1 THR 196 HG23 -0.32 0.00 -0.13 -0.04 1.22 0.73 1wpqA1 VAL 197 H -0.06 0.50 -0.14 -0.55 8.24 7.99 1wpqA1 VAL 197 HA -0.12 0.02 0.32 -0.75 4.13 3.59 1wpqA1 VAL 197 HB -0.03 0.15 0.07 -0.04 2.12 2.26 1wpqA1 VAL 197 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1wpqA1 VAL 197 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 1wpqA1 GLU 198 H -0.03 0.57 -0.12 -0.55 8.60 8.47 1wpqA1 GLU 198 HA -0.02 0.05 0.46 -0.75 4.29 4.03 1wpqA1 GLU 198 HB2 -0.01 0.00 0.04 -0.04 2.09 2.07 1wpqA1 GLU 198 HB3 -0.02 0.11 0.10 -0.04 1.99 2.15 1wpqA1 GLU 198 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 1wpqA1 GLU 198 HG3 -0.02 0.08 0.11 -0.04 2.34 2.47 1wpqA1 ILE 199 H -0.03 0.53 -0.12 -0.55 8.25 8.08 1wpqA1 ILE 199 HA 0.01 0.00 0.45 -0.75 4.18 3.88 1wpqA1 ILE 199 HB 0.05 0.09 0.11 -0.04 1.89 2.10 1wpqA1 ILE 199 HG12 0.25 0.05 -0.03 -0.04 1.49 1.72 1wpqA1 ILE 199 HG13 0.15 -0.07 0.02 -0.04 1.21 1.26 1wpqA1 ILE 199 HG23 0.05 0.08 -0.05 -0.04 0.93 0.97 1wpqA1 ILE 199 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.96 1wpqA1 CYS 200 H -0.09 0.41 -0.35 -0.55 8.50 7.93 1wpqA1 CYS 200 HA 0.02 -0.01 0.40 -0.75 4.58 4.23 1wpqA1 CYS 200 HB2 -0.12 0.11 0.06 -0.04 2.97 2.98 1wpqA1 CYS 200 HB3 -0.06 0.32 -0.06 -0.04 2.97 3.13 1wpqA1 GLY 201 H -0.04 0.35 -0.14 -0.55 8.43 8.05 1wpqA1 GLY 201 HA2 -0.04 0.04 0.40 -0.51 4.01 3.89 1wpqA1 GLY 201 HA3 -0.04 0.05 0.32 -0.51 4.01 3.83 1wpqA1 ALA 202 H -0.04 0.43 -0.21 -0.55 8.40 8.02 1wpqA1 ALA 202 HA -0.06 -0.05 0.28 -0.75 4.34 3.74 1wpqA1 ALA 202 HB3 -0.07 0.03 0.06 -0.04 1.41 1.39 1wpqA1 LEU 203 H -0.07 0.68 -0.03 -0.55 8.37 8.40 1wpqA1 LEU 203 HA -0.29 -0.01 0.37 -0.75 4.35 3.67 1wpqA1 LEU 203 HB2 0.02 0.09 0.10 -0.04 1.64 1.80 1wpqA1 LEU 203 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.39 1wpqA1 LEU 203 HG -0.09 0.14 0.13 -0.04 1.64 1.78 1wpqA1 LEU 203 HD13 0.19 -0.01 -0.03 -0.04 0.93 1.04 1wpqA1 LEU 203 HD23 -0.71 -0.02 -0.04 -0.04 0.89 0.08 1wpqA1 LYS 204 H -0.02 0.65 -0.16 -0.55 8.42 8.34 1wpqA1 LYS 204 HA 0.04 0.01 0.37 -0.75 4.32 3.99 1wpqA1 LYS 204 HB2 0.01 -0.07 0.01 -0.04 1.87 1.78 1wpqA1 LYS 204 HB3 0.03 0.11 0.09 -0.04 1.79 1.99 1wpqA1 LYS 204 HG2 -0.02 -0.00 -0.09 -0.04 1.46 1.31 1wpqA1 LYS 204 HG3 -0.03 0.23 0.09 -0.04 1.46 1.70 1wpqA1 LYS 204 HD2 -0.04 -0.04 -0.55 -0.04 1.69 1.01 1wpqA1 LYS 204 HD3 -0.03 0.02 -0.23 -0.04 1.68 1.40 1wpqA1 LYS 204 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.87 1wpqA1 LYS 204 HE3 -0.06 0.19 0.07 -0.04 2.99 3.15 1wpqA1 ASN 205 H -0.07 0.45 -0.37 -0.55 8.53 8.00 1wpqA1 ASN 205 HA -0.07 0.01 0.49 -0.75 4.76 4.44 1wpqA1 ASN 205 HB2 -0.08 0.30 0.06 -0.04 2.88 3.12 1wpqA1 ASN 205 HB3 -0.07 -0.23 0.03 -0.04 2.79 2.48 1wpqA1 ASN 205 HD21 -0.06 -0.03 0.06 -0.04 7.03 6.96 1wpqA1 ASN 205 HD22 -0.06 0.14 0.03 -0.04 7.74 7.81 1wpqA1 VAL 206 H -0.11 0.48 -0.20 -0.55 8.24 7.86 1wpqA1 VAL 206 HA -0.09 0.01 0.44 -0.75 4.13 3.74 1wpqA1 VAL 206 HB -0.27 0.21 0.13 -0.04 2.12 2.15 1wpqA1 VAL 206 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.85 1wpqA1 VAL 206 HG23 -0.25 0.02 -0.00 -0.04 0.95 0.68 1wpqA1 VAL 207 H 0.02 0.31 -0.26 -0.55 8.24 7.76 1wpqA1 VAL 207 HA 0.13 0.08 0.40 -0.75 4.13 3.98 1wpqA1 VAL 207 HB 0.05 0.16 0.12 -0.04 2.12 2.41 1wpqA1 VAL 207 HG13 0.07 0.00 -0.07 -0.04 0.97 0.93 1wpqA1 VAL 207 HG23 0.23 0.03 -0.03 -0.04 0.95 1.14 1wpqA1 ALA 208 H -0.05 0.45 -0.15 -0.55 8.40 8.10 1wpqA1 ALA 208 HA -0.09 0.07 0.38 -0.75 4.34 3.95 1wpqA1 ALA 208 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.31 1wpqA1 VAL 209 H -0.17 0.44 -0.34 -0.55 8.24 7.62 1wpqA1 VAL 209 HA -0.39 0.08 0.34 -0.75 4.13 3.40 1wpqA1 VAL 209 HB -0.28 0.19 0.08 -0.04 2.12 2.07 1wpqA1 VAL 209 HG13 -0.80 0.01 -0.08 -0.04 0.97 0.05 1wpqA1 VAL 209 HG23 -0.19 0.04 0.02 -0.04 0.95 0.77 1wpqA1 GLY 210 H -0.22 0.30 -0.40 -0.55 8.43 7.56 1wpqA1 GLY 210 HA2 -0.70 0.05 0.41 -0.51 4.01 3.27 1wpqA1 GLY 210 HA3 -0.12 0.08 0.28 -0.51 4.01 3.73 1wpqA1 ALA 211 H -0.16 0.37 -0.16 -0.55 8.40 7.90 1wpqA1 ALA 211 HA -0.06 0.00 0.44 -0.75 4.34 3.97 1wpqA1 ALA 211 HB3 -0.12 0.03 0.13 -0.04 1.41 1.41 1wpqA1 GLY 212 H -0.24 0.55 -0.13 -0.55 8.43 8.06 1wpqA1 GLY 212 HA2 -0.08 0.05 0.43 -0.51 4.01 3.90 1wpqA1 GLY 212 HA3 -0.16 0.07 0.37 -0.51 4.01 3.79 1wpqA1 PHE 213 H -0.33 0.36 -0.39 -0.55 8.34 7.43 1wpqA1 PHE 213 HA -0.07 0.12 0.34 -0.75 4.62 4.25 1wpqA1 PHE 213 HB2 -0.62 0.20 0.17 -0.04 3.15 2.86 1wpqA1 PHE 213 HB3 -0.28 -0.03 -0.03 -0.04 3.06 2.68 1wpqA1 PHE 213 HD2 -0.44 0.05 0.00 -0.04 7.28 6.85 1wpqA1 PHE 213 HE2 -0.17 -0.03 0.01 -0.04 7.38 7.15 1wpqA1 PHE 213 HZ -0.43 -0.04 -0.08 -0.04 7.32 6.73 1wpqA1 CYS 214 H 0.01 0.43 -0.18 -0.55 8.50 8.21 1wpqA1 CYS 214 HA 0.33 0.02 0.36 -0.75 4.58 4.55 1wpqA1 CYS 214 HB2 0.09 0.15 0.09 -0.04 2.97 3.25 1wpqA1 CYS 214 HB3 0.25 -0.11 -0.05 -0.04 2.97 3.02 1wpqA1 ASP 215 H 0.04 0.47 -0.27 -0.55 8.40 8.10 1wpqA1 ASP 215 HA 0.05 0.12 0.52 -0.75 4.63 4.57 1wpqA1 ASP 215 HB2 -0.00 0.14 0.18 -0.04 2.71 2.98 1wpqA1 ASP 215 HB3 0.00 -0.04 0.02 -0.04 2.70 2.65 1wpqA1 GLY 216 H 0.06 0.47 -0.24 -0.55 8.43 8.18 1wpqA1 GLY 216 HA2 0.01 0.02 0.44 -0.51 4.01 3.96 1wpqA1 GLY 216 HA3 0.05 0.05 0.39 -0.51 4.01 3.99 1wpqA1 LEU 217 H 0.04 0.19 -0.65 -0.55 8.37 7.41 1wpqA1 LEU 217 HA -0.08 0.16 0.76 -0.75 4.35 4.44 1wpqA1 LEU 217 HB2 0.18 0.03 0.11 -0.04 1.64 1.91 1wpqA1 LEU 217 HB3 -0.12 -0.08 0.12 -0.04 1.64 1.51 1wpqA1 LEU 217 HG 0.09 0.16 -0.16 -0.04 1.64 1.68 1wpqA1 LEU 217 HD13 0.31 -0.00 -0.09 -0.04 0.93 1.11 1wpqA1 LEU 217 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1wpqA1 GLY 218 H -0.10 0.39 -0.34 -0.55 8.43 7.83 1wpqA1 GLY 218 HA2 -0.11 0.05 0.30 -0.51 4.01 3.73 1wpqA1 GLY 218 HA3 -0.25 0.07 0.63 -0.51 4.01 3.96 1wpqA1 PHE 219 H -0.04 0.46 0.12 -0.55 8.34 8.33 1wpqA1 PHE 219 HA 0.02 0.12 0.75 -0.75 4.62 4.76 1wpqA1 PHE 219 HB2 0.03 0.10 -0.03 -0.04 3.15 3.21 1wpqA1 PHE 219 HB3 0.03 -0.20 0.05 -0.04 3.06 2.90 1wpqA1 PHE 219 HD2 0.05 -0.02 0.02 -0.04 7.28 7.29 1wpqA1 PHE 219 HE2 0.05 -0.02 -0.02 -0.04 7.38 7.36 1wpqA1 PHE 219 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.31 1wpqA1 GLY 220 H 0.22 0.01 0.11 -0.55 8.43 8.23 1wpqA1 GLY 220 HA2 0.09 0.33 0.79 -0.51 4.01 4.71 1wpqA1 GLY 220 HA3 0.10 -0.03 0.41 -0.51 4.01 3.98 1wpqA1 ASP 221 H 0.09 0.20 0.17 -0.55 8.40 8.31 1wpqA1 ASP 221 HA 0.11 0.15 0.52 -0.75 4.63 4.65 1wpqA1 ASP 221 HB2 0.09 -0.00 0.15 -0.04 2.71 2.90 1wpqA1 ASP 221 HB3 0.14 0.04 0.03 -0.04 2.70 2.86 1wpqA1 ASN 222 H 0.06 0.14 0.01 -0.55 8.53 8.19 1wpqA1 ASN 222 HA 0.03 0.10 0.39 -0.75 4.76 4.53 1wpqA1 ASN 222 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 1wpqA1 ASN 222 HB3 0.01 0.07 0.03 -0.04 2.79 2.85 1wpqA1 ASN 222 HD21 0.03 0.05 0.03 -0.04 7.03 7.09 1wpqA1 ASN 222 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1wpqA1 THR 223 H 0.03 0.07 -0.42 -0.55 8.28 7.41 1wpqA1 THR 223 HA -0.07 0.12 0.48 -0.75 4.39 4.16 1wpqA1 THR 223 HB 0.03 0.14 -0.03 -0.04 4.32 4.43 1wpqA1 THR 223 HG23 -0.24 0.02 -0.09 -0.04 1.22 0.86 1wpqA1 LYS 224 H 0.02 0.33 -0.11 -0.55 8.42 8.10 1wpqA1 LYS 224 HA -0.03 0.05 0.41 -0.75 4.32 4.00 1wpqA1 LYS 224 HB2 -0.11 0.12 0.07 -0.04 1.87 1.90 1wpqA1 LYS 224 HB3 -0.05 0.02 0.14 -0.04 1.79 1.86 1wpqA1 LYS 224 HG2 -0.20 -0.05 -0.20 -0.04 1.46 0.98 1wpqA1 LYS 224 HG3 -0.20 -0.06 0.03 -0.04 1.46 1.20 1wpqA1 LYS 224 HD2 -1.53 -0.04 -0.08 -0.04 1.69 -0.00 1wpqA1 LYS 224 HD3 -1.04 -0.00 -0.24 -0.04 1.68 0.35 1wpqA1 LYS 224 HE2 -0.28 -0.02 -0.02 -0.04 2.99 2.63 1wpqA1 LYS 224 HE3 -0.25 -0.01 -0.04 -0.04 2.99 2.65 1wpqA1 ALA 225 H 0.04 0.71 -0.11 -0.55 8.40 8.49 1wpqA1 ALA 225 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1wpqA1 ALA 225 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1wpqA1 ALA 226 H -0.01 0.45 -0.23 -0.55 8.40 8.06 1wpqA1 ALA 226 HA -0.04 0.01 0.42 -0.75 4.34 3.97 1wpqA1 ALA 226 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 1wpqA1 VAL 227 H -0.01 0.47 -0.33 -0.55 8.24 7.82 1wpqA1 VAL 227 HA 0.01 0.02 0.40 -0.75 4.13 3.81 1wpqA1 VAL 227 HB 0.01 0.15 0.17 -0.04 2.12 2.41 1wpqA1 VAL 227 HG13 0.11 -0.04 -0.21 -0.04 0.97 0.79 1wpqA1 VAL 227 HG23 0.10 0.14 -0.00 -0.04 0.95 1.15 1wpqA1 ILE 228 H 0.01 0.60 -0.15 -0.55 8.25 8.16 1wpqA1 ILE 228 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 1wpqA1 ILE 228 HB 0.03 0.17 0.16 -0.04 1.89 2.21 1wpqA1 ILE 228 HG12 0.02 -0.05 -0.05 -0.04 1.49 1.38 1wpqA1 ILE 228 HG13 -0.00 0.22 0.06 -0.04 1.21 1.45 1wpqA1 ILE 228 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 1wpqA1 ILE 228 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1wpqA1 ARG 229 H -0.01 0.57 -0.13 -0.55 8.46 8.34 1wpqA1 ARG 229 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1wpqA1 ARG 229 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 1wpqA1 ARG 229 HB3 -0.05 0.08 0.17 -0.04 1.80 1.96 1wpqA1 ARG 229 HG2 -0.06 -0.02 -0.15 -0.04 1.67 1.40 1wpqA1 ARG 229 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1wpqA1 ARG 229 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1wpqA1 ARG 229 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.13 1wpqA1 LEU 230 H -0.10 0.74 -0.04 -0.55 8.37 8.42 1wpqA1 LEU 230 HA -0.25 0.06 0.48 -0.75 4.35 3.89 1wpqA1 LEU 230 HB2 -0.22 0.06 0.11 -0.04 1.64 1.55 1wpqA1 LEU 230 HB3 -0.69 -0.04 0.05 -0.04 1.64 0.93 1wpqA1 LEU 230 HG -0.18 0.07 0.11 -0.04 1.64 1.60 1wpqA1 LEU 230 HD13 -0.23 -0.00 -0.00 -0.04 0.93 0.66 1wpqA1 LEU 230 HD23 -0.37 0.01 -0.01 -0.04 0.89 0.47 1wpqA1 GLY 231 H -0.04 0.42 -0.42 -0.55 8.43 7.84 1wpqA1 GLY 231 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.87 1wpqA1 GLY 231 HA3 0.07 0.10 0.30 -0.51 4.01 3.96 1wpqA1 LEU 232 H 0.02 0.61 -0.13 -0.55 8.37 8.32 1wpqA1 LEU 232 HA 0.10 -0.03 0.39 -0.75 4.35 4.06 1wpqA1 LEU 232 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 1wpqA1 LEU 232 HB3 0.00 0.18 0.16 -0.04 1.64 1.95 1wpqA1 LEU 232 HG -0.05 -0.03 -0.14 -0.04 1.64 1.38 1wpqA1 LEU 232 HD13 0.13 -0.03 0.02 -0.04 0.93 1.01 1wpqA1 LEU 232 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1wpqA1 MET 233 H -0.04 0.48 -0.27 -0.55 8.47 8.10 1wpqA1 MET 233 HA -0.03 -0.04 0.37 -0.75 4.52 4.07 1wpqA1 MET 233 HB2 -0.06 0.07 0.12 -0.04 2.15 2.24 1wpqA1 MET 233 HB3 -0.06 0.21 0.12 -0.04 2.03 2.25 1wpqA1 MET 233 HG2 0.04 -0.03 -0.25 -0.04 2.63 2.35 1wpqA1 MET 233 HG3 0.01 -0.13 0.02 -0.04 2.56 2.42 1wpqA1 MET 233 HE3 -0.12 0.02 -0.07 -0.04 2.10 1.89 1wpqA1 GLU 234 H -0.04 0.47 -0.24 -0.55 8.60 8.25 1wpqA1 GLU 234 HA 0.17 0.07 0.48 -0.75 4.29 4.26 1wpqA1 GLU 234 HB2 -0.56 0.10 0.13 -0.04 2.09 1.72 1wpqA1 GLU 234 HB3 -0.58 -0.09 0.05 -0.04 1.99 1.34 1wpqA1 GLU 234 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 1wpqA1 GLU 234 HG3 -0.01 0.29 0.10 -0.04 2.34 2.67 1wpqA1 MET 235 H 0.17 0.47 -0.25 -0.55 8.47 8.31 1wpqA1 MET 235 HA 0.49 0.00 0.42 -0.75 4.52 4.68 1wpqA1 MET 235 HB2 0.22 0.14 0.22 -0.04 2.15 2.69 1wpqA1 MET 235 HB3 0.45 -0.06 -0.04 -0.04 2.03 2.33 1wpqA1 MET 235 HG2 0.26 -0.10 -0.06 -0.04 2.63 2.69 1wpqA1 MET 235 HG3 0.44 0.13 -0.05 -0.04 2.56 3.04 1wpqA1 MET 235 HE3 0.20 0.01 0.02 -0.04 2.10 2.28 1wpqA1 ILE 236 H -0.06 0.66 0.02 -0.55 8.25 8.33 1wpqA1 ILE 236 HA -0.21 -0.02 0.37 -0.75 4.18 3.57 1wpqA1 ILE 236 HB -0.19 0.11 0.16 -0.04 1.89 1.92 1wpqA1 ILE 236 HG12 -2.63 -0.07 0.03 -0.04 1.49 -1.22 1wpqA1 ILE 236 HG13 -0.71 0.16 0.09 -0.04 1.21 0.72 1wpqA1 ILE 236 HG23 -0.19 -0.01 -0.13 -0.04 0.93 0.56 1wpqA1 ILE 236 HD13 -0.38 -0.02 -0.01 -0.04 0.88 0.44 1wpqA1 ALA 237 H 0.11 0.52 -0.10 -0.55 8.40 8.39 1wpqA1 ALA 237 HA 0.12 0.02 0.35 -0.75 4.34 4.07 1wpqA1 ALA 237 HB3 0.20 0.01 0.11 -0.04 1.41 1.68 1wpqA1 PHE 238 H 0.52 0.45 -0.43 -0.55 8.34 8.33 1wpqA1 PHE 238 HA 0.39 0.04 0.45 -0.75 4.62 4.74 1wpqA1 PHE 238 HB2 0.07 0.10 0.14 -0.04 3.15 3.42 1wpqA1 PHE 238 HB3 0.21 0.06 0.19 -0.04 3.06 3.48 1wpqA1 PHE 238 HD2 -0.54 0.03 -0.12 -0.04 7.28 6.60 1wpqA1 PHE 238 HE2 -0.50 -0.03 -0.05 -0.04 7.38 6.76 1wpqA1 PHE 238 HZ -0.60 -0.02 -0.03 -0.04 7.32 6.63 1wpqA1 ALA 239 H 0.40 0.73 0.02 -0.55 8.40 9.00 1wpqA1 ALA 239 HA 0.21 -0.05 0.42 -0.75 4.34 4.16 1wpqA1 ALA 239 HB3 0.37 -0.02 0.06 -0.04 1.41 1.79 1wpqA1 LYS 240 H 0.16 0.73 -0.02 -0.55 8.42 8.74 1wpqA1 LYS 240 HA 0.07 -0.00 0.38 -0.75 4.32 4.01 1wpqA1 LYS 240 HB2 0.07 0.10 0.07 -0.04 1.87 2.07 1wpqA1 LYS 240 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 1wpqA1 LYS 240 HG2 0.08 0.02 0.05 -0.04 1.46 1.57 1wpqA1 LYS 240 HG3 0.11 -0.00 0.00 -0.04 1.46 1.52 1wpqA1 LYS 240 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 1wpqA1 LYS 240 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1wpqA1 LYS 240 HE2 0.05 0.14 0.05 -0.04 2.99 3.18 1wpqA1 LYS 240 HE3 0.04 -0.08 -0.12 -0.04 2.99 2.79 1wpqA1 LEU 241 H 0.02 0.29 -0.45 -0.55 8.37 7.69 1wpqA1 LEU 241 HA -0.16 0.08 0.62 -0.75 4.35 4.13 1wpqA1 LEU 241 HB2 -0.03 0.05 0.12 -0.04 1.64 1.74 1wpqA1 LEU 241 HB3 -0.18 0.03 0.15 -0.04 1.64 1.60 1wpqA1 LEU 241 HG -0.98 -0.02 -0.13 -0.04 1.64 0.47 1wpqA1 LEU 241 HD13 -0.18 -0.01 0.05 -0.04 0.93 0.75 1wpqA1 LEU 241 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1wpqA1 PHE 242 H -0.10 0.47 0.04 -0.55 8.34 8.21 1wpqA1 PHE 242 HA -0.15 0.26 1.06 -0.75 4.62 5.04 1wpqA1 PHE 242 HB2 -0.71 0.05 0.07 -0.04 3.15 2.53 1wpqA1 PHE 242 HB3 -0.25 -0.17 0.11 -0.04 3.06 2.71 1wpqA1 PHE 242 HD2 -0.70 0.08 0.07 -0.04 7.28 6.68 1wpqA1 PHE 242 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.23 1wpqA1 PHE 242 HZ 0.06 -0.04 -0.08 -0.04 7.32 7.22 1wpqA1 CYS 243 H 0.02 0.61 0.03 -0.55 8.50 8.61 1wpqA1 CYS 243 HA 0.04 -0.05 0.60 -0.75 4.58 4.42 1wpqA1 CYS 243 HB2 0.06 0.26 0.02 -0.04 2.97 3.26 1wpqA1 CYS 243 HB3 0.04 0.03 -0.14 -0.04 2.97 2.86 1wpqA1 SER 244 H 0.02 -0.02 0.15 -0.55 8.46 8.06 1wpqA1 SER 244 HA -0.00 0.13 0.55 -0.75 4.49 4.41 1wpqA1 SER 244 HB2 0.01 -0.11 0.11 -0.04 3.95 3.92 1wpqA1 SER 244 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1wpqA1 GLY 245 H -0.00 0.10 0.12 -0.55 8.43 8.10 1wpqA1 GLY 245 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 1wpqA1 GLY 245 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 1wpqA1 PRO 246 HA 0.02 0.04 0.38 -0.51 4.44 4.37 1wpqA1 PRO 246 HB2 0.02 -0.05 0.05 -0.04 2.28 2.25 1wpqA1 PRO 246 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1wpqA1 PRO 246 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1wpqA1 PRO 246 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 1wpqA1 PRO 246 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 1wpqA1 PRO 246 HD3 0.01 0.10 0.22 -0.04 3.65 3.93 1wpqA1 VAL 247 H 0.05 0.23 0.06 -0.55 8.24 8.02 1wpqA1 VAL 247 HA 0.08 0.05 0.78 -0.75 4.13 4.29 1wpqA1 VAL 247 HB 0.09 0.05 0.09 -0.04 2.12 2.31 1wpqA1 VAL 247 HG13 0.24 -0.04 -0.24 -0.04 0.97 0.88 1wpqA1 VAL 247 HG23 0.07 0.10 -0.33 -0.04 0.95 0.75 1wpqA1 SER 248 H 0.09 0.11 0.04 -0.55 8.46 8.15 1wpqA1 SER 248 HA 0.08 0.22 0.74 -0.75 4.49 4.79 1wpqA1 SER 248 HB2 0.07 -0.10 0.10 -0.04 3.95 3.97 1wpqA1 SER 248 HB3 0.05 0.12 0.04 -0.04 3.93 4.11 1wpqA1 SER 249 H 0.09 0.22 0.18 -0.55 8.46 8.40 1wpqA1 SER 249 HA 0.18 0.16 0.48 -0.75 4.49 4.56 1wpqA1 SER 249 HB2 0.04 -0.00 0.11 -0.04 3.95 4.06 1wpqA1 SER 249 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1wpqA1 ALA 250 H 0.10 0.07 -0.11 -0.55 8.40 7.91 1wpqA1 ALA 250 HA 0.09 0.13 0.34 -0.75 4.34 4.14 1wpqA1 ALA 250 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1wpqA1 THR 251 H 0.11 0.11 -0.35 -0.55 8.28 7.60 1wpqA1 THR 251 HA 0.01 0.02 0.25 -0.75 4.39 3.92 1wpqA1 THR 251 HB -0.06 0.20 -0.06 -0.04 4.32 4.36 1wpqA1 THR 251 HG23 -0.14 -0.01 -0.13 -0.04 1.22 0.90 1wpqA1 PHE 252 H 0.42 0.42 -0.62 -0.55 8.34 8.00 1wpqA1 PHE 252 HA 0.03 0.05 0.48 -0.75 4.62 4.43 1wpqA1 PHE 252 HB2 0.04 0.24 0.07 -0.04 3.15 3.46 1wpqA1 PHE 252 HB3 0.04 -0.06 0.08 -0.04 3.06 3.08 1wpqA1 PHE 252 HD2 0.05 0.02 0.01 -0.04 7.28 7.32 1wpqA1 PHE 252 HE2 0.08 0.03 -0.18 -0.04 7.38 7.27 1wpqA1 PHE 252 HZ 0.11 0.04 -0.10 -0.04 7.32 7.32 1wpqA1 LEU 253 H 0.13 0.86 -0.15 -0.55 8.37 8.66 1wpqA1 LEU 253 HA 0.09 0.04 0.68 -0.75 4.35 4.41 1wpqA1 LEU 253 HB2 0.06 0.10 0.09 -0.04 1.64 1.86 1wpqA1 LEU 253 HB3 0.05 -0.03 0.15 -0.04 1.64 1.77 1wpqA1 LEU 253 HG 0.10 0.04 0.03 -0.04 1.64 1.77 1wpqA1 LEU 253 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 1wpqA1 LEU 253 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.87 1wpqA1 GLU 254 H 0.03 0.27 -0.48 -0.55 8.60 7.87 1wpqA1 GLU 254 HA 0.01 0.17 0.57 -0.75 4.29 4.29 1wpqA1 GLU 254 HB2 -0.03 0.08 0.05 -0.04 2.09 2.14 1wpqA1 GLU 254 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.94 1wpqA1 GLU 254 HG2 0.01 0.01 -0.06 -0.04 2.34 2.25 1wpqA1 GLU 254 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.25 1wpqA1 SER 255 H -0.02 0.24 0.07 -0.55 8.46 8.21 1wpqA1 SER 255 HA -0.01 0.04 0.31 -0.75 4.49 4.08 1wpqA1 SER 255 HB2 -0.04 0.12 -0.01 -0.04 3.95 3.98 1wpqA1 SER 255 HB3 -0.05 0.03 -0.05 -0.04 3.93 3.82 1wpqA1 CYS 256 H -0.03 0.10 -0.31 -0.55 8.50 7.71 1wpqA1 CYS 256 HA -0.03 -0.05 0.06 -0.75 4.58 3.81 1wpqA1 CYS 256 HB2 -0.05 0.05 0.01 -0.04 2.97 2.93 1wpqA1 CYS 256 HB3 -0.04 0.25 0.06 -0.04 2.97 3.20 1wpqA1 GLY 257 H -0.00 0.58 -0.56 -0.55 8.43 7.90 1wpqA1 GLY 257 HA2 0.04 0.11 0.74 -0.51 4.01 4.40 1wpqA1 GLY 257 HA3 0.07 0.17 0.42 -0.51 4.01 4.16 1wpqA1 VAL 258 H 0.09 0.59 0.23 -0.55 8.24 8.60 1wpqA1 VAL 258 HA 0.08 0.05 0.38 -0.75 4.13 3.89 1wpqA1 VAL 258 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1wpqA1 VAL 258 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 1wpqA1 VAL 258 HG23 0.09 0.11 0.13 -0.04 0.95 1.24 1wpqA1 ALA 259 H 0.03 0.20 -0.16 -0.55 8.40 7.92 1wpqA1 ALA 259 HA 0.03 0.06 0.37 -0.75 4.34 4.05 1wpqA1 ALA 259 HB3 0.01 0.06 0.12 -0.04 1.41 1.56 1wpqA1 ASP 260 H 0.00 0.58 -0.16 -0.55 8.40 8.27 1wpqA1 ASP 260 HA -0.02 -0.11 0.35 -0.75 4.63 4.10 1wpqA1 ASP 260 HB2 -0.03 -0.07 -0.30 -0.04 2.71 2.27 1wpqA1 ASP 260 HB3 -0.01 0.23 -0.17 -0.04 2.70 2.71 1wpqA1 LEU 261 H 0.03 0.44 -0.51 -0.55 8.37 7.78 1wpqA1 LEU 261 HA 0.03 -0.04 0.40 -0.75 4.35 3.98 1wpqA1 LEU 261 HB2 0.06 0.32 0.15 -0.04 1.64 2.13 1wpqA1 LEU 261 HB3 0.06 0.15 0.15 -0.04 1.64 1.96 1wpqA1 LEU 261 HG 0.06 -0.05 -0.01 -0.04 1.64 1.60 1wpqA1 LEU 261 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 1wpqA1 LEU 261 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 1wpqA1 ILE 262 H 0.05 0.52 -0.08 -0.55 8.25 8.19 1wpqA1 ILE 262 HA 0.13 0.03 0.38 -0.75 4.18 3.97 1wpqA1 ILE 262 HB 0.05 0.09 0.20 -0.04 1.89 2.19 1wpqA1 ILE 262 HG12 0.09 -0.05 -0.01 -0.04 1.49 1.48 1wpqA1 ILE 262 HG13 0.06 0.33 0.07 -0.04 1.21 1.63 1wpqA1 ILE 262 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 1wpqA1 ILE 262 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1wpqA1 THR 263 H 0.04 0.65 0.09 -0.55 8.28 8.51 1wpqA1 THR 263 HA 0.08 0.09 0.37 -0.75 4.39 4.17 1wpqA1 THR 263 HB 0.01 0.08 0.09 -0.04 4.32 4.45 1wpqA1 THR 263 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.05 1wpqA1 THR 264 H 0.01 0.58 -0.26 -0.55 8.28 8.06 1wpqA1 THR 264 HA -0.02 -0.07 0.44 -0.75 4.39 3.98 1wpqA1 THR 264 HB -0.02 0.20 0.12 -0.04 4.32 4.58 1wpqA1 THR 264 HG23 -0.06 -0.06 -0.03 -0.04 1.22 1.03 1wpqA1 CYS 265 H 0.02 0.52 -0.15 -0.55 8.50 8.35 1wpqA1 CYS 265 HA -0.08 -0.05 0.47 -0.75 4.58 4.15 1wpqA1 CYS 265 HB2 -0.00 0.17 0.15 -0.04 2.97 3.24 1wpqA1 CYS 265 HB3 -0.16 -0.04 0.06 -0.04 2.97 2.79 1wpqA1 TYR 266 H 0.14 0.21 -0.51 -0.55 8.29 7.57 1wpqA1 TYR 266 HA -0.00 0.20 0.95 -0.75 4.56 4.95 1wpqA1 TYR 266 HB2 -0.00 0.07 0.08 -0.04 3.06 3.17 1wpqA1 TYR 266 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 1wpqA1 TYR 266 HD2 0.01 0.13 -0.00 -0.04 7.15 7.25 1wpqA1 TYR 266 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 1wpqA1 GLY 267 H 0.07 0.47 0.12 -0.55 8.43 8.55 1wpqA1 GLY 267 HA2 0.04 0.22 0.82 -0.51 4.01 4.58 1wpqA1 GLY 267 HA3 0.05 -0.02 0.35 -0.51 4.01 3.88 1wpqA1 GLY 268 H -0.01 0.40 0.12 -0.55 8.43 8.39 1wpqA1 GLY 268 HA2 -0.03 0.11 0.77 -0.51 4.01 4.35 1wpqA1 GLY 268 HA3 -0.04 0.01 0.48 -0.51 4.01 3.95 1wpqA1 ARG 269 H -0.03 0.14 0.23 -0.55 8.46 8.25 1wpqA1 ARG 269 HA -0.01 0.19 0.46 -0.75 4.34 4.23 1wpqA1 ARG 269 HB2 -0.02 -0.08 0.13 -0.04 1.90 1.89 1wpqA1 ARG 269 HB3 -0.00 0.07 0.05 -0.04 1.80 1.88 1wpqA1 ARG 269 HG2 0.01 0.13 0.07 -0.04 1.67 1.84 1wpqA1 ARG 269 HG3 -0.01 -0.07 0.18 -0.04 1.67 1.73 1wpqA1 ARG 269 HD2 0.03 0.07 0.03 -0.04 3.22 3.31 1wpqA1 ARG 269 HD3 0.03 0.04 0.09 -0.04 3.22 3.34 1wpqA1 ASN 270 H -0.06 0.07 -0.06 -0.55 8.53 7.94 1wpqA1 ASN 270 HA -0.08 0.05 0.44 -0.75 4.76 4.42 1wpqA1 ASN 270 HB2 -0.09 0.04 0.04 -0.04 2.88 2.83 1wpqA1 ASN 270 HB3 -0.13 0.10 -0.05 -0.04 2.79 2.66 1wpqA1 ASN 270 HD21 -0.06 -0.12 0.17 -0.04 7.03 6.99 1wpqA1 ASN 270 HD22 -0.07 0.11 0.13 -0.04 7.74 7.86 1wpqA1 ARG 271 H -0.07 0.10 -0.39 -0.55 8.46 7.55 1wpqA1 ARG 271 HA -0.14 0.11 0.44 -0.75 4.34 3.99 1wpqA1 ARG 271 HB2 -0.08 0.02 0.07 -0.04 1.90 1.87 1wpqA1 ARG 271 HB3 -0.05 0.11 -0.01 -0.04 1.80 1.81 1wpqA1 ARG 271 HG2 -0.08 -0.11 -0.07 -0.04 1.67 1.37 1wpqA1 ARG 271 HG3 -0.12 0.04 -0.04 -0.04 1.67 1.51 1wpqA1 ARG 271 HD2 -0.09 0.00 -0.03 -0.04 3.22 3.06 1wpqA1 ARG 271 HD3 -0.06 -0.03 -0.34 -0.04 3.22 2.75 1wpqA1 LYS 272 H -0.03 0.40 -0.14 -0.55 8.42 8.10 1wpqA1 LYS 272 HA -0.01 0.09 0.34 -0.75 4.32 3.99 1wpqA1 LYS 272 HB2 -0.00 0.07 0.06 -0.04 1.87 1.96 1wpqA1 LYS 272 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1wpqA1 LYS 272 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.19 1wpqA1 LYS 272 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 1wpqA1 LYS 272 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.53 1wpqA1 LYS 272 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1wpqA1 LYS 272 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 1wpqA1 LYS 272 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 1wpqA1 VAL 273 H -0.02 0.48 -0.12 -0.55 8.24 8.03 1wpqA1 VAL 273 HA 0.03 0.05 0.39 -0.75 4.13 3.84 1wpqA1 VAL 273 HB -0.04 -0.00 0.09 -0.04 2.12 2.12 1wpqA1 VAL 273 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1wpqA1 VAL 273 HG23 0.00 0.05 -0.01 -0.04 0.95 0.95 1wpqA1 ALA 274 H -0.08 0.51 -0.24 -0.55 8.40 8.04 1wpqA1 ALA 274 HA -0.03 -0.03 0.38 -0.75 4.34 3.91 1wpqA1 ALA 274 HB3 -0.40 0.03 0.22 -0.04 1.41 1.22 1wpqA1 GLU 275 H 0.01 0.52 -0.27 -0.55 8.60 8.31 1wpqA1 GLU 275 HA 0.09 0.15 0.46 -0.75 4.29 4.24 1wpqA1 GLU 275 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1wpqA1 GLU 275 HB3 0.02 0.07 0.14 -0.04 1.99 2.18 1wpqA1 GLU 275 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.23 1wpqA1 GLU 275 HG3 0.02 -0.05 -0.18 -0.04 2.34 2.09 1wpqA1 ALA 276 H 0.05 0.50 0.01 -0.55 8.40 8.41 1wpqA1 ALA 276 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1wpqA1 ALA 276 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1wpqA1 PHE 277 H 0.23 0.58 -0.34 -0.55 8.34 8.25 1wpqA1 PHE 277 HA -0.00 -0.04 0.43 -0.75 4.62 4.25 1wpqA1 PHE 277 HB2 0.04 -0.07 0.04 -0.04 3.15 3.13 1wpqA1 PHE 277 HB3 0.18 0.17 0.10 -0.04 3.06 3.47 1wpqA1 PHE 277 HD2 -0.05 -0.02 -0.20 -0.04 7.28 6.96 1wpqA1 PHE 277 HE2 -0.17 -0.07 -0.01 -0.04 7.38 7.09 1wpqA1 PHE 277 HZ -0.13 0.12 0.04 -0.04 7.32 7.32 1wpqA1 ALA 278 H 0.23 0.40 -0.18 -0.55 8.40 8.30 1wpqA1 ALA 278 HA -0.03 -0.04 0.47 -0.75 4.34 3.98 1wpqA1 ALA 278 HB3 0.11 0.01 0.14 -0.04 1.41 1.63 1wpqA1 ARG 279 H -0.01 0.21 -0.36 -0.55 8.46 7.75 1wpqA1 ARG 279 HA -0.05 0.18 0.80 -0.75 4.34 4.51 1wpqA1 ARG 279 HB2 -0.02 -0.02 0.19 -0.04 1.90 2.01 1wpqA1 ARG 279 HB3 -0.03 -0.06 -0.02 -0.04 1.80 1.65 1wpqA1 ARG 279 HG2 -0.03 0.05 0.04 -0.04 1.67 1.69 1wpqA1 ARG 279 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 1wpqA1 ARG 279 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1wpqA1 ARG 279 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1wpqA1 THR 280 H -0.07 0.69 0.22 -0.55 8.28 8.57 1wpqA1 THR 280 HA -0.07 0.12 0.62 -0.75 4.39 4.31 1wpqA1 THR 280 HB -0.06 -0.04 0.06 -0.04 4.32 4.24 1wpqA1 THR 280 HG23 -0.03 0.02 0.09 -0.04 1.22 1.27 1wpqA1 GLY 281 H -0.30 0.30 0.08 -0.55 8.43 7.96 1wpqA1 GLY 281 HA2 -0.54 0.11 0.32 -0.51 4.01 3.40 1wpqA1 GLY 281 HA3 -0.23 0.11 0.61 -0.51 4.01 4.00 1wpqA1 LYS 282 H -0.15 -0.03 -0.20 -0.55 8.42 7.49 1wpqA1 LYS 282 HA -0.06 0.09 0.46 -0.75 4.32 4.06 1wpqA1 LYS 282 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.78 1wpqA1 LYS 282 HB3 0.01 -0.09 0.05 -0.04 1.79 1.71 1wpqA1 LYS 282 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 1wpqA1 LYS 282 HG3 -0.05 0.06 -0.09 -0.04 1.46 1.34 1wpqA1 LYS 282 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1wpqA1 LYS 282 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1wpqA1 LYS 282 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1wpqA1 LYS 282 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.95 1wpqA1 SER 283 H 0.03 0.06 0.15 -0.55 8.46 8.15 1wpqA1 SER 283 HA 0.19 0.27 0.52 -0.75 4.49 4.72 1wpqA1 SER 283 HB2 0.07 -0.03 0.15 -0.04 3.95 4.10 1wpqA1 SER 283 HB3 0.05 0.17 0.15 -0.04 3.93 4.26 1wpqA1 ILE 284 H 0.10 0.31 0.21 -0.55 8.25 8.32 1wpqA1 ILE 284 HA 0.10 0.13 0.42 -0.75 4.18 4.07 1wpqA1 ILE 284 HB -0.13 0.04 0.19 -0.04 1.89 1.95 1wpqA1 ILE 284 HG12 -0.20 0.04 0.04 -0.04 1.49 1.33 1wpqA1 ILE 284 HG13 -0.55 0.18 0.13 -0.04 1.21 0.93 1wpqA1 ILE 284 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1wpqA1 ILE 284 HD13 -0.38 -0.01 0.03 -0.04 0.88 0.48 1wpqA1 GLU 285 H 0.05 0.16 -0.07 -0.55 8.60 8.19 1wpqA1 GLU 285 HA 0.04 0.05 0.36 -0.75 4.29 3.99 1wpqA1 GLU 285 HB2 0.06 0.04 0.10 -0.04 2.09 2.24 1wpqA1 GLU 285 HB3 0.05 -0.02 0.08 -0.04 1.99 2.07 1wpqA1 GLU 285 HG2 0.04 0.03 -0.27 -0.04 2.34 2.09 1wpqA1 GLU 285 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.30 1wpqA1 GLN 286 H 0.05 0.07 -0.33 -0.55 8.47 7.71 1wpqA1 GLN 286 HA 0.03 0.08 0.44 -0.75 4.36 4.16 1wpqA1 GLN 286 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1wpqA1 GLN 286 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 1wpqA1 GLN 286 HG2 0.02 0.02 -0.12 -0.04 2.40 2.27 1wpqA1 GLN 286 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 1wpqA1 GLN 286 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.97 1wpqA1 GLN 286 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1wpqA1 LEU 287 H 0.06 0.56 -0.20 -0.55 8.37 8.25 1wpqA1 LEU 287 HA 0.03 0.06 0.47 -0.75 4.35 4.16 1wpqA1 LEU 287 HB2 0.08 0.07 0.14 -0.04 1.64 1.89 1wpqA1 LEU 287 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 1wpqA1 LEU 287 HG 0.07 0.02 -0.15 -0.04 1.64 1.54 1wpqA1 LEU 287 HD13 0.18 0.01 -0.21 -0.04 0.93 0.86 1wpqA1 LEU 287 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1wpqA1 GLU 288 H 0.04 0.70 -0.07 -0.55 8.60 8.72 1wpqA1 GLU 288 HA 0.03 -0.05 0.37 -0.75 4.29 3.89 1wpqA1 GLU 288 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 1wpqA1 GLU 288 HB3 0.03 0.19 0.19 -0.04 1.99 2.36 1wpqA1 GLU 288 HG2 0.04 0.10 -0.18 -0.04 2.34 2.26 1wpqA1 GLU 288 HG3 0.03 -0.06 0.09 -0.04 2.34 2.36 1wpqA1 LYS 289 H 0.04 0.37 -0.30 -0.55 8.42 7.97 1wpqA1 LYS 289 HA 0.04 0.01 0.48 -0.75 4.32 4.09 1wpqA1 LYS 289 HB2 0.04 -0.01 0.10 -0.04 1.87 1.97 1wpqA1 LYS 289 HB3 0.03 0.10 0.15 -0.04 1.79 2.03 1wpqA1 LYS 289 HG2 0.03 0.04 -0.16 -0.04 1.46 1.32 1wpqA1 LYS 289 HG3 0.03 -0.05 0.05 -0.04 1.46 1.46 1wpqA1 LYS 289 HD2 0.04 -0.02 0.00 -0.04 1.69 1.66 1wpqA1 LYS 289 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1wpqA1 LYS 289 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1wpqA1 LYS 289 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1wpqA1 GLU 290 H 0.03 0.51 -0.04 -0.55 8.60 8.54 1wpqA1 GLU 290 HA 0.02 0.07 0.51 -0.75 4.29 4.13 1wpqA1 GLU 290 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 1wpqA1 GLU 290 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1wpqA1 GLU 290 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1wpqA1 GLU 290 HG3 0.02 0.13 0.12 -0.04 2.34 2.56 1wpqA1 LEU 291 H 0.02 0.41 -0.23 -0.55 8.37 8.03 1wpqA1 LEU 291 HA 0.01 0.26 1.11 -0.75 4.35 4.98 1wpqA1 LEU 291 HB2 0.02 -0.00 0.03 -0.04 1.64 1.65 1wpqA1 LEU 291 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.56 1wpqA1 LEU 291 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 1wpqA1 LEU 291 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1wpqA1 LEU 291 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 1wpqA1 LEU 292 H 0.03 0.43 0.07 -0.55 8.37 8.36 1wpqA1 LEU 292 HA 0.03 0.23 0.84 -0.75 4.35 4.70 1wpqA1 LEU 292 HB2 0.05 0.23 0.10 -0.04 1.64 1.98 1wpqA1 LEU 292 HB3 0.05 -0.15 0.14 -0.04 1.64 1.65 1wpqA1 LEU 292 HG 0.03 0.06 0.04 -0.04 1.64 1.72 1wpqA1 LEU 292 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1wpqA1 LEU 292 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 1wpqA1 ASN 293 H 0.02 0.20 -0.41 -0.55 8.53 7.80 1wpqA1 ASN 293 HA 0.01 0.07 0.32 -0.75 4.76 4.41 1wpqA1 ASN 293 HB2 -0.01 0.04 0.03 -0.04 2.88 2.90 1wpqA1 ASN 293 HB3 -0.02 0.06 -0.06 -0.04 2.79 2.73 1wpqA1 ASN 293 HD21 -0.12 -0.09 0.08 -0.04 7.03 6.86 1wpqA1 ASN 293 HD22 -0.08 0.08 0.11 -0.04 7.74 7.80 1wpqA1 GLY 294 H 0.07 0.13 -0.19 -0.55 8.43 7.89 1wpqA1 GLY 294 HA2 0.13 -0.05 0.34 -0.51 4.01 3.91 1wpqA1 GLY 294 HA3 0.21 0.16 0.76 -0.51 4.01 4.63 1wpqA1 GLN 295 H 0.15 0.82 -0.18 -0.55 8.47 8.71 1wpqA1 GLN 295 HA 0.14 -0.08 0.48 -0.75 4.36 4.15 1wpqA1 GLN 295 HB2 0.09 0.03 0.14 -0.04 2.15 2.37 1wpqA1 GLN 295 HB3 0.09 -0.17 0.16 -0.04 2.02 2.06 1wpqA1 GLN 295 HG2 0.27 -0.16 0.15 -0.04 2.40 2.62 1wpqA1 GLN 295 HG3 0.18 0.38 0.15 -0.04 2.39 3.06 1wpqA1 GLN 295 HE21 0.10 -0.04 0.11 -0.04 6.97 7.10 1wpqA1 GLN 295 HE22 0.14 0.17 0.15 -0.04 7.69 8.11 1wpqA1 LYS 296 H 0.07 0.05 0.23 -0.55 8.42 8.21 1wpqA1 LYS 296 HA 0.05 0.25 1.07 -0.75 4.32 4.94 1wpqA1 LYS 296 HB2 0.05 -0.13 0.13 -0.04 1.87 1.88 1wpqA1 LYS 296 HB3 0.02 0.05 0.04 -0.04 1.79 1.85 1wpqA1 LYS 296 HG2 0.13 0.01 0.01 -0.04 1.46 1.57 1wpqA1 LYS 296 HG3 0.21 -0.08 0.03 -0.04 1.46 1.58 1wpqA1 LYS 296 HD2 0.09 -0.07 -0.01 -0.04 1.69 1.66 1wpqA1 LYS 296 HD3 0.10 0.24 -0.34 -0.04 1.68 1.64 1wpqA1 LYS 296 HE2 0.15 0.23 0.02 -0.04 2.99 3.35 1wpqA1 LYS 296 HE3 0.38 -0.11 -0.01 -0.04 2.99 3.22 1wpqA1 LEU 297 H 0.01 0.22 0.18 -0.55 8.37 8.23 1wpqA1 LEU 297 HA -0.01 0.05 0.67 -0.75 4.35 4.31 1wpqA1 LEU 297 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1wpqA1 LEU 297 HB3 -0.04 -0.13 0.05 -0.04 1.64 1.49 1wpqA1 LEU 297 HG -0.00 0.09 -0.00 -0.04 1.64 1.69 1wpqA1 LEU 297 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 1wpqA1 LEU 297 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 1wpqA1 GLN 298 H -0.03 0.07 0.28 -0.55 8.47 8.25 1wpqA1 GLN 298 HA -0.01 0.18 0.91 -0.75 4.36 4.68 1wpqA1 GLN 298 HB2 -0.02 0.00 0.15 -0.04 2.15 2.24 1wpqA1 GLN 298 HB3 0.01 0.22 0.27 -0.04 2.02 2.48 1wpqA1 GLN 298 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 1wpqA1 GLN 298 HG3 0.01 0.02 0.13 -0.04 2.39 2.51 1wpqA1 GLN 298 HE21 -0.02 -0.12 -0.07 -0.04 6.97 6.72 1wpqA1 GLN 298 HE22 -0.00 0.04 -0.93 -0.04 7.69 6.76 1wpqA1 GLY 299 H -0.05 -0.04 0.12 -0.55 8.43 7.92 1wpqA1 GLY 299 HA2 -0.07 0.08 0.27 -0.51 4.01 3.78 1wpqA1 GLY 299 HA3 -0.08 0.13 0.27 -0.51 4.01 3.83 1wpqA1 PRO 300 HA 0.03 0.12 0.43 -0.51 4.44 4.51 1wpqA1 PRO 300 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 1wpqA1 PRO 300 HB3 -0.17 0.13 0.05 -0.04 2.02 1.99 1wpqA1 PRO 300 HG2 -0.11 0.07 0.03 -0.04 2.03 1.98 1wpqA1 PRO 300 HG3 -0.18 0.13 0.05 -0.04 2.03 1.99 1wpqA1 PRO 300 HD2 -0.04 0.06 -0.06 -0.04 3.68 3.59 1wpqA1 PRO 300 HD3 -0.09 0.05 0.15 -0.04 3.65 3.72 1wpqA1 GLU 301 H 0.03 0.13 -0.33 -0.55 8.60 7.89 1wpqA1 GLU 301 HA 0.03 0.11 0.43 -0.75 4.29 4.12 1wpqA1 GLU 301 HB2 -0.09 0.04 0.04 -0.04 2.09 2.04 1wpqA1 GLU 301 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 1wpqA1 GLU 301 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.17 1wpqA1 GLU 301 HG3 -0.03 0.09 -0.03 -0.04 2.34 2.33 1wpqA1 THR 302 H -0.01 0.35 -0.28 -0.55 8.28 7.79 1wpqA1 THR 302 HA -0.05 0.02 0.49 -0.75 4.39 4.10 1wpqA1 THR 302 HB -0.08 0.11 0.20 -0.04 4.32 4.51 1wpqA1 THR 302 HG23 -0.16 0.01 -0.10 -0.04 1.22 0.92 1wpqA1 ALA 303 H 0.01 0.46 -0.11 -0.55 8.40 8.21 1wpqA1 ALA 303 HA -0.08 0.00 0.44 -0.75 4.34 3.95 1wpqA1 ALA 303 HB3 0.16 0.04 0.09 -0.04 1.41 1.66 1wpqA1 ARG 304 H 0.14 0.46 -0.19 -0.55 8.46 8.32 1wpqA1 ARG 304 HA 0.01 0.03 0.37 -0.75 4.34 3.98 1wpqA1 ARG 304 HB2 -0.22 0.03 0.14 -0.04 1.90 1.81 1wpqA1 ARG 304 HB3 -0.10 0.17 0.14 -0.04 1.80 1.97 1wpqA1 ARG 304 HG2 -0.13 -0.02 -0.01 -0.04 1.67 1.48 1wpqA1 ARG 304 HG3 -0.37 0.01 0.03 -0.04 1.67 1.30 1wpqA1 ARG 304 HD2 -0.16 0.01 -0.03 -0.04 3.22 3.00 1wpqA1 ARG 304 HD3 -0.21 0.01 -0.01 -0.04 3.22 2.97 1wpqA1 GLU 305 H -0.07 0.31 -0.45 -0.55 8.60 7.84 1wpqA1 GLU 305 HA -0.08 0.06 0.51 -0.75 4.29 4.03 1wpqA1 GLU 305 HB2 -0.07 0.07 0.23 -0.04 2.09 2.27 1wpqA1 GLU 305 HB3 -0.07 -0.05 -0.10 -0.04 1.99 1.73 1wpqA1 GLU 305 HG2 -0.08 0.02 0.02 -0.04 2.34 2.27 1wpqA1 GLU 305 HG3 -0.02 0.10 0.08 -0.04 2.34 2.46 1wpqA1 LEU 306 H -0.17 0.56 0.03 -0.55 8.37 8.25 1wpqA1 LEU 306 HA -0.24 0.01 0.42 -0.75 4.35 3.78 1wpqA1 LEU 306 HB2 -0.23 0.09 0.12 -0.04 1.64 1.58 1wpqA1 LEU 306 HB3 -0.39 -0.04 0.01 -0.04 1.64 1.18 1wpqA1 LEU 306 HG -0.39 0.18 0.01 -0.04 1.64 1.40 1wpqA1 LEU 306 HD13 -0.95 -0.02 -0.03 -0.04 0.93 -0.11 1wpqA1 LEU 306 HD23 -0.88 -0.01 -0.04 -0.04 0.89 -0.08 1wpqA1 TYR 307 H -0.15 0.58 -0.27 -0.55 8.29 7.90 1wpqA1 TYR 307 HA -0.24 -0.02 0.34 -0.75 4.56 3.88 1wpqA1 TYR 307 HB2 -1.11 -0.01 0.05 -0.04 3.06 1.95 1wpqA1 TYR 307 HB3 -0.70 0.22 0.09 -0.04 2.98 2.54 1wpqA1 TYR 307 HD2 -0.27 0.02 -0.07 -0.04 7.15 6.79 1wpqA1 TYR 307 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 1wpqA1 SER 308 H -0.14 0.34 -0.28 -0.55 8.46 7.83 1wpqA1 SER 308 HA -0.43 0.02 0.36 -0.75 4.49 3.70 1wpqA1 SER 308 HB2 -0.08 0.06 0.13 -0.04 3.95 4.02 1wpqA1 SER 308 HB3 -0.09 0.12 0.13 -0.04 3.93 4.05 1wpqA1 ILE 309 H -0.15 0.52 -0.16 -0.55 8.25 7.91 1wpqA1 ILE 309 HA 0.02 0.07 0.37 -0.75 4.18 3.87 1wpqA1 ILE 309 HB -0.17 0.05 0.17 -0.04 1.89 1.90 1wpqA1 ILE 309 HG12 -0.02 0.00 -0.11 -0.04 1.49 1.32 1wpqA1 ILE 309 HG13 -0.06 0.11 -0.04 -0.04 1.21 1.18 1wpqA1 ILE 309 HG23 -0.38 -0.02 -0.15 -0.04 0.93 0.34 1wpqA1 ILE 309 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.68 1wpqA1 LEU 310 H -0.16 0.75 -0.03 -0.55 8.37 8.38 1wpqA1 LEU 310 HA 0.09 0.04 0.35 -0.75 4.35 4.07 1wpqA1 LEU 310 HB2 -0.07 0.12 0.06 -0.04 1.64 1.70 1wpqA1 LEU 310 HB3 0.11 -0.17 -0.37 -0.04 1.64 1.18 1wpqA1 LEU 310 HG -0.06 0.04 0.03 -0.04 1.64 1.61 1wpqA1 LEU 310 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1wpqA1 LEU 310 HD23 0.35 0.04 -0.09 -0.04 0.89 1.15 1wpqA1 GLN 311 H -0.40 0.77 -0.20 -0.55 8.47 8.09 1wpqA1 GLN 311 HA -0.18 -0.11 0.46 -0.75 4.36 3.77 1wpqA1 GLN 311 HB2 -0.38 -0.06 0.13 -0.04 2.15 1.80 1wpqA1 GLN 311 HB3 -0.92 0.01 0.12 -0.04 2.02 1.18 1wpqA1 GLN 311 HG2 -0.86 -0.05 -0.03 -0.04 2.40 1.43 1wpqA1 GLN 311 HG3 -0.75 0.35 -0.00 -0.04 2.39 1.95 1wpqA1 GLN 311 HE21 -0.09 -0.03 -0.03 -0.04 6.97 6.78 1wpqA1 GLN 311 HE22 -0.22 -0.03 -0.06 -0.04 7.69 7.34 1wpqA1 HIS 312 H -0.10 0.41 -0.59 -0.55 8.41 7.58 1wpqA1 HIS 312 HA -0.03 0.12 0.80 -0.75 4.63 4.76 1wpqA1 HIS 312 HB2 -0.02 0.16 0.18 -0.04 3.26 3.54 1wpqA1 HIS 312 HB3 -0.00 -0.05 0.14 -0.04 3.20 3.24 1wpqA1 HIS 312 HD2 -0.03 0.01 0.03 -0.04 6.97 6.93 1wpqA1 HIS 312 HE1 -0.04 -0.08 -0.04 -0.04 7.75 7.54 1wpqA1 LYS 313 H 0.08 0.25 -0.10 -0.55 8.42 8.09 1wpqA1 LYS 313 HA 0.09 0.19 0.84 -0.75 4.32 4.69 1wpqA1 LYS 313 HB2 0.25 -0.05 0.08 -0.04 1.87 2.11 1wpqA1 LYS 313 HB3 0.14 -0.01 0.09 -0.04 1.79 1.97 1wpqA1 LYS 313 HG2 0.25 0.07 -0.09 -0.04 1.46 1.64 1wpqA1 LYS 313 HG3 0.46 -0.03 -0.03 -0.04 1.46 1.81 1wpqA1 LYS 313 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1wpqA1 LYS 313 HD3 0.09 0.14 -0.02 -0.04 1.68 1.86 1wpqA1 LYS 313 HE2 0.12 -0.03 -0.07 -0.04 2.99 2.97 1wpqA1 LYS 313 HE3 0.13 -0.01 -0.07 -0.04 2.99 3.00 1wpqA1 GLY 314 H 0.04 0.13 -0.13 -0.55 8.43 7.91 1wpqA1 GLY 314 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1wpqA1 GLY 314 HA3 0.04 0.10 0.41 -0.51 4.01 4.05 1wpqA1 LEU 315 H 0.10 0.52 -0.01 -0.55 8.37 8.44 1wpqA1 LEU 315 HA 0.10 0.24 0.88 -0.75 4.35 4.82 1wpqA1 LEU 315 HB2 0.36 -0.03 0.02 -0.04 1.64 1.95 1wpqA1 LEU 315 HB3 0.26 -0.04 0.12 -0.04 1.64 1.94 1wpqA1 LEU 315 HG 0.15 0.08 -0.46 -0.04 1.64 1.37 1wpqA1 LEU 315 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 1wpqA1 LEU 315 HD23 0.06 0.07 -0.14 -0.04 0.89 0.84 1wpqA1 VAL 316 H 0.06 0.20 -0.21 -0.55 8.24 7.75 1wpqA1 VAL 316 HA 0.15 0.05 0.30 -0.75 4.13 3.88 1wpqA1 VAL 316 HB 0.08 0.03 -0.03 -0.04 2.12 2.16 1wpqA1 VAL 316 HG13 0.23 0.01 -0.08 -0.04 0.97 1.08 1wpqA1 VAL 316 HG23 -0.11 0.02 -0.07 -0.04 0.95 0.74 1wpqA1 ASP 317 H 0.08 0.11 -0.41 -0.55 8.40 7.63 1wpqA1 ASP 317 HA 0.06 0.12 0.40 -0.75 4.63 4.45 1wpqA1 ASP 317 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 1wpqA1 ASP 317 HB3 0.04 -0.01 -0.00 -0.04 2.70 2.68 1wpqA1 LYS 318 H 0.10 0.50 -0.48 -0.55 8.42 7.99 1wpqA1 LYS 318 HA -0.20 0.16 0.67 -0.75 4.32 4.19 1wpqA1 LYS 318 HB2 0.04 0.16 0.09 -0.04 1.87 2.12 1wpqA1 LYS 318 HB3 -0.61 -0.02 0.06 -0.04 1.79 1.17 1wpqA1 LYS 318 HG2 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1wpqA1 LYS 318 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1wpqA1 LYS 318 HD2 -0.15 0.00 0.04 -0.04 1.69 1.54 1wpqA1 LYS 318 HD3 -0.16 0.04 0.03 -0.04 1.68 1.56 1wpqA1 LYS 318 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.84 1wpqA1 LYS 318 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 1wpqA1 PHE 319 H 0.19 0.27 -0.31 -0.55 8.34 7.93 1wpqA1 PHE 319 HA -0.05 0.24 0.88 -0.75 4.62 4.93 1wpqA1 PHE 319 HB2 0.21 -0.00 0.13 -0.04 3.15 3.44 1wpqA1 PHE 319 HB3 -0.05 -0.16 0.09 -0.04 3.06 2.89 1wpqA1 PHE 319 HD2 0.08 -0.01 -0.03 -0.04 7.28 7.28 1wpqA1 PHE 319 HE2 0.33 0.01 -0.07 -0.04 7.38 7.61 1wpqA1 PHE 319 HZ 0.32 0.07 -0.16 -0.04 7.32 7.51 1wpqA1 PRO 320 HA 0.05 0.08 0.31 -0.51 4.44 4.38 1wpqA1 PRO 320 HB2 -0.03 0.04 0.08 -0.04 2.28 2.33 1wpqA1 PRO 320 HB3 -0.07 0.08 0.04 -0.04 2.02 2.03 1wpqA1 PRO 320 HG2 -0.42 0.11 0.07 -0.04 2.03 1.75 1wpqA1 PRO 320 HG3 -0.15 0.13 -0.00 -0.04 2.03 1.97 1wpqA1 PRO 320 HD2 -0.18 0.04 0.11 -0.04 3.68 3.60 1wpqA1 PRO 320 HD3 -0.23 0.35 -0.42 -0.04 3.65 3.32 1wpqA1 LEU 321 H 0.06 0.20 -0.11 -0.55 8.37 7.98 1wpqA1 LEU 321 HA 0.03 0.11 0.39 -0.75 4.35 4.12 1wpqA1 LEU 321 HB2 0.03 0.12 0.03 -0.04 1.64 1.77 1wpqA1 LEU 321 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.48 1wpqA1 LEU 321 HG 0.13 0.01 -0.03 -0.04 1.64 1.70 1wpqA1 LEU 321 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.77 1wpqA1 LEU 321 HD23 0.27 -0.02 -0.27 -0.04 0.89 0.84 1wpqA1 PHE 322 H 0.01 0.14 -0.16 -0.55 8.34 7.77 1wpqA1 PHE 322 HA 0.11 0.02 0.35 -0.75 4.62 4.35 1wpqA1 PHE 322 HB2 0.13 0.14 0.09 -0.04 3.15 3.47 1wpqA1 PHE 322 HB3 -0.01 -0.02 -0.03 -0.04 3.06 2.96 1wpqA1 PHE 322 HD2 -0.13 0.01 -0.07 -0.04 7.28 7.04 1wpqA1 PHE 322 HE2 -0.12 0.06 -0.10 -0.04 7.38 7.18 1wpqA1 PHE 322 HZ 0.02 -0.00 -0.24 -0.04 7.32 7.05 1wpqA1 MET 323 H 0.31 0.67 -0.13 -0.55 8.47 8.77 1wpqA1 MET 323 HA 0.34 -0.03 0.46 -0.75 4.52 4.54 1wpqA1 MET 323 HB2 0.22 0.15 0.04 -0.04 2.15 2.51 1wpqA1 MET 323 HB3 0.26 -0.05 0.02 -0.04 2.03 2.22 1wpqA1 MET 323 HG2 0.30 0.04 0.07 -0.04 2.63 3.00 1wpqA1 MET 323 HG3 0.24 0.24 0.09 -0.04 2.56 3.09 1wpqA1 MET 323 HE3 0.13 -0.01 -0.29 -0.04 2.10 1.89 1wpqA1 ALA 324 H 0.23 0.47 -0.29 -0.55 8.40 8.25 1wpqA1 ALA 324 HA 0.18 0.03 0.48 -0.75 4.34 4.27 1wpqA1 ALA 324 HB3 0.14 0.04 0.10 -0.04 1.41 1.66 1wpqA1 VAL 325 H 0.37 0.57 -0.10 -0.55 8.24 8.53 1wpqA1 VAL 325 HA 0.47 0.04 0.39 -0.75 4.13 4.27 1wpqA1 VAL 325 HB 0.25 0.17 0.23 -0.04 2.12 2.73 1wpqA1 VAL 325 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 1wpqA1 VAL 325 HG23 0.29 0.10 0.04 -0.04 0.95 1.34 1wpqA1 TYR 326 H 0.32 0.58 -0.08 -0.55 8.29 8.56 1wpqA1 TYR 326 HA 0.13 -0.03 0.37 -0.75 4.56 4.28 1wpqA1 TYR 326 HB2 0.11 -0.04 -0.01 -0.04 3.06 3.08 1wpqA1 TYR 326 HB3 0.13 0.08 0.15 -0.04 2.98 3.29 1wpqA1 TYR 326 HD2 0.07 0.00 -0.15 -0.04 7.15 7.03 1wpqA1 TYR 326 HE2 -0.54 0.01 -0.05 -0.04 6.85 6.22 1wpqA1 LYS 327 H 0.13 0.67 -0.21 -0.55 8.42 8.46 1wpqA1 LYS 327 HA -0.37 -0.03 0.47 -0.75 4.32 3.64 1wpqA1 LYS 327 HB2 0.07 0.13 0.17 -0.04 1.87 2.20 1wpqA1 LYS 327 HB3 -0.01 -0.08 0.00 -0.04 1.79 1.66 1wpqA1 LYS 327 HG2 0.04 -0.07 0.02 -0.04 1.46 1.40 1wpqA1 LYS 327 HG3 0.22 0.16 0.07 -0.04 1.46 1.87 1wpqA1 LYS 327 HD2 0.12 0.03 -0.08 -0.04 1.69 1.72 1wpqA1 LYS 327 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1wpqA1 LYS 327 HE2 0.09 0.00 -0.06 -0.04 2.99 2.99 1wpqA1 LYS 327 HE3 0.11 -0.02 -0.04 -0.04 2.99 3.00 1wpqA1 VAL 328 H 0.02 0.56 -0.21 -0.55 8.24 8.07 1wpqA1 VAL 328 HA -0.06 0.17 0.47 -0.75 4.13 3.95 1wpqA1 VAL 328 HB -0.07 0.05 0.12 -0.04 2.12 2.17 1wpqA1 VAL 328 HG13 -0.62 -0.00 -0.12 -0.04 0.97 0.19 1wpqA1 VAL 328 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.82 1wpqA1 CYS 329 H -0.17 0.42 -0.22 -0.55 8.50 7.98 1wpqA1 CYS 329 HA -0.72 0.05 0.49 -0.75 4.58 3.65 1wpqA1 CYS 329 HB2 -0.40 0.12 0.19 -0.04 2.97 2.83 1wpqA1 CYS 329 HB3 -1.17 -0.13 0.01 -0.04 2.97 1.64 1wpqA1 TYR 330 H -0.37 0.45 -0.04 -0.55 8.29 7.78 1wpqA1 TYR 330 HA -0.13 0.25 1.20 -0.75 4.56 5.12 1wpqA1 TYR 330 HB2 -0.75 0.07 0.03 -0.04 3.06 2.37 1wpqA1 TYR 330 HB3 -0.20 -0.02 0.06 -0.04 2.98 2.78 1wpqA1 TYR 330 HD2 -0.14 0.07 0.02 -0.04 7.15 7.06 1wpqA1 TYR 330 HE2 0.01 0.06 -0.01 -0.04 6.85 6.87 1wpqA1 GLU 331 H -0.21 0.41 0.19 -0.55 8.60 8.45 1wpqA1 GLU 331 HA -0.06 0.20 0.93 -0.75 4.29 4.61 1wpqA1 GLU 331 HB2 -0.12 0.01 0.21 -0.04 2.09 2.15 1wpqA1 GLU 331 HB3 -0.05 -0.00 0.06 -0.04 1.99 1.95 1wpqA1 GLU 331 HG2 -0.06 0.03 0.01 -0.04 2.34 2.29 1wpqA1 GLU 331 HG3 -0.25 -0.05 -0.11 -0.04 2.34 1.88 1wpqA1 GLY 332 H -0.05 0.22 -0.03 -0.55 8.43 8.03 1wpqA1 GLY 332 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1wpqA1 GLY 332 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 1wpqA1 GLN 333 H -0.04 0.20 -0.08 -0.55 8.47 8.00 1wpqA1 GLN 333 HA -0.01 0.08 0.40 -0.75 4.36 4.07 1wpqA1 GLN 333 HB2 -0.00 -0.02 -0.06 -0.04 2.15 2.03 1wpqA1 GLN 333 HB3 -0.01 -0.08 -0.31 -0.04 2.02 1.58 1wpqA1 GLN 333 HG2 0.01 0.12 -0.43 -0.04 2.40 2.07 1wpqA1 GLN 333 HG3 0.00 0.01 -0.06 -0.04 2.39 2.31 1wpqA1 GLN 333 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.89 1wpqA1 GLN 333 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1wpqA1 PRO 334 HA -0.05 0.10 0.45 -0.51 4.44 4.44 1wpqA1 PRO 334 HB2 -0.02 -0.11 0.07 -0.04 2.28 2.18 1wpqA1 PRO 334 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1wpqA1 PRO 334 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1wpqA1 PRO 334 HG3 -0.03 0.13 0.11 -0.04 2.03 2.20 1wpqA1 PRO 334 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1wpqA1 PRO 334 HD3 -0.02 0.23 0.26 -0.04 3.65 4.08 1wpqA1 VAL 335 H -0.08 0.24 0.20 -0.55 8.24 8.05 1wpqA1 VAL 335 HA -0.16 0.10 0.40 -0.75 4.13 3.71 1wpqA1 VAL 335 HB -0.17 0.10 0.14 -0.04 2.12 2.15 1wpqA1 VAL 335 HG13 -0.07 0.04 0.03 -0.04 0.97 0.93 1wpqA1 VAL 335 HG23 -0.37 -0.01 0.01 -0.04 0.95 0.54 1wpqA1 GLY 336 H -0.02 0.12 -0.14 -0.55 8.43 7.85 1wpqA1 GLY 336 HA2 0.08 0.10 0.36 -0.51 4.01 4.03 1wpqA1 GLY 336 HA3 0.03 0.06 0.28 -0.51 4.01 3.87 1wpqA1 GLU 337 H 0.04 0.34 -0.69 -0.55 8.60 7.74 1wpqA1 GLU 337 HA 0.06 0.05 0.45 -0.75 4.29 4.09 1wpqA1 GLU 337 HB2 0.02 0.35 0.01 -0.04 2.09 2.44 1wpqA1 GLU 337 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1wpqA1 GLU 337 HG2 -0.06 -0.03 0.01 -0.04 2.34 2.22 1wpqA1 GLU 337 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 1wpqA1 PHE 338 H 0.23 0.63 -0.42 -0.55 8.34 8.22 1wpqA1 PHE 338 HA 0.08 0.06 0.40 -0.75 4.62 4.41 1wpqA1 PHE 338 HB2 0.03 0.14 0.10 -0.04 3.15 3.37 1wpqA1 PHE 338 HB3 0.11 -0.00 0.03 -0.04 3.06 3.16 1wpqA1 PHE 338 HD2 0.13 0.03 -0.16 -0.04 7.28 7.23 1wpqA1 PHE 338 HE2 0.14 -0.01 -0.09 -0.04 7.38 7.37 1wpqA1 PHE 338 HZ 0.10 -0.04 -0.04 -0.04 7.32 7.30 1wpqA1 ILE 339 H 0.21 0.31 -0.09 -0.55 8.25 8.13 1wpqA1 ILE 339 HA -0.04 0.04 0.36 -0.75 4.18 3.79 1wpqA1 ILE 339 HB 0.09 0.09 0.04 -0.04 1.89 2.07 1wpqA1 ILE 339 HG12 0.27 0.06 0.08 -0.04 1.49 1.86 1wpqA1 ILE 339 HG13 0.10 0.05 0.03 -0.04 1.21 1.35 1wpqA1 ILE 339 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.76 1wpqA1 ILE 339 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.65 1wpqA1 HIS 340 H 0.11 0.23 -0.64 -0.55 8.41 7.56 1wpqA1 HIS 340 HA -0.04 0.01 0.33 -0.75 4.63 4.18 1wpqA1 HIS 340 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 1wpqA1 HIS 340 HB3 -0.02 0.33 0.05 -0.04 3.20 3.51 1wpqA1 HIS 340 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1wpqA1 HIS 340 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 1wpqA1 CYS 341 H -0.16 0.55 -0.31 -0.55 8.50 8.03 1wpqA1 CYS 341 HA -0.13 0.12 0.47 -0.75 4.58 4.29 1wpqA1 CYS 341 HB2 -0.08 -0.07 -0.09 -0.04 2.97 2.68 1wpqA1 CYS 341 HB3 -0.13 0.03 0.02 -0.04 2.97 2.86 1wpqA1 LEU 342 H -0.20 0.38 -0.35 -0.55 8.37 7.65 1wpqA1 LEU 342 HA -0.10 0.11 0.72 -0.75 4.35 4.33 1wpqA1 LEU 342 HB2 -0.13 0.08 0.16 -0.04 1.64 1.70 1wpqA1 LEU 342 HB3 -0.12 -0.03 0.01 -0.04 1.64 1.46 1wpqA1 LEU 342 HG -0.28 0.07 -0.01 -0.04 1.64 1.38 1wpqA1 LEU 342 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1wpqA1 LEU 342 HD23 -0.20 -0.01 -0.18 -0.04 0.89 0.46 1wpqA1 GLN 343 H -0.13 0.54 0.12 -0.55 8.47 8.45 1wpqA1 GLN 343 HA -0.09 0.02 0.32 -0.75 4.36 3.86 1wpqA1 GLN 343 HB2 -0.16 0.04 0.07 -0.04 2.15 2.06 1wpqA1 GLN 343 HB3 -0.09 -0.01 0.01 -0.04 2.02 1.89 1wpqA1 GLN 343 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 1wpqA1 GLN 343 HG3 -0.08 0.06 0.04 -0.04 2.39 2.37 1wpqA1 GLN 343 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1wpqA1 GLN 343 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1wpqA1 ASN 344 H -0.22 0.24 -0.50 -0.55 8.53 7.50 1wpqA1 ASN 344 HA -0.12 0.17 0.77 -0.75 4.76 4.83 1wpqA1 ASN 344 HB2 -0.30 0.09 0.02 -0.04 2.88 2.64 1wpqA1 ASN 344 HB3 -0.15 -0.05 0.12 -0.04 2.79 2.66 1wpqA1 ASN 344 HD21 -0.10 -0.05 -0.08 -0.04 7.03 6.76 1wpqA1 ASN 344 HD22 -0.10 0.03 -0.04 -0.04 7.74 7.59 1wpqA1 HIS 345 H -0.02 0.43 -0.54 -0.55 8.41 7.74 1wpqA1 HIS 345 HA -0.12 0.02 0.47 -0.75 4.63 4.24 1wpqA1 HIS 345 HB2 -0.14 0.22 0.31 -0.04 3.26 3.61 1wpqA1 HIS 345 HB3 -0.12 0.01 0.11 -0.04 3.20 3.16 1wpqA1 HIS 345 HD2 -0.13 -0.10 0.05 -0.04 6.97 6.75 1wpqA1 HIS 345 HE1 -0.11 -0.10 -0.09 -0.04 7.75 7.40 1wpqA1 PRO 346 HA -0.08 0.04 0.46 -0.51 4.44 4.35 1wpqA1 PRO 346 HB2 -0.10 0.05 0.06 -0.04 2.28 2.25 1wpqA1 PRO 346 HB3 -0.15 0.03 0.16 -0.04 2.02 2.03 1wpqA1 PRO 346 HG2 -0.46 -0.04 0.01 -0.04 2.03 1.50 1wpqA1 PRO 346 HG3 -0.36 0.08 0.09 -0.04 2.03 1.80 1wpqA1 PRO 346 HD2 -1.25 0.01 0.25 -0.04 3.68 2.65 1wpqA1 PRO 346 HD3 -0.36 0.19 0.21 -0.04 3.65 3.65 1wpqA1 GLU 347 H -0.04 0.09 0.19 -0.55 8.60 8.28 1wpqA1 GLU 347 HA -0.14 0.19 0.60 -0.75 4.29 4.18 1wpqA1 GLU 347 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 1wpqA1 GLU 347 HB3 -0.27 -0.03 0.08 -0.04 1.99 1.73 1wpqA1 GLU 347 HG2 -0.07 0.09 -0.00 -0.04 2.34 2.31 1wpqA1 GLU 347 HG3 -0.04 0.00 0.07 -0.04 2.34 2.33 1wpqA1 HIS 348 H -0.00 0.19 0.00 -0.55 8.41 8.05 1wpqA1 HIS 348 HA -0.00 0.12 0.61 -0.75 4.63 4.61 1wpqA1 HIS 348 HB2 -0.02 -0.01 -0.03 -0.04 3.26 3.16 1wpqA1 HIS 348 HB3 -0.02 -0.06 0.02 -0.04 3.20 3.10 1wpqA1 HIS 348 HD2 -0.01 -0.04 -0.15 -0.04 6.97 6.72 1wpqA1 HIS 348 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 1wpqA1 MET 349 H 0.09 0.11 0.02 -0.55 8.47 8.14 1wpqA1 MET 349 HA -0.01 0.24 0.59 -0.75 4.52 4.58 1wpqA1 MET 349 HB2 0.03 0.00 -0.03 -0.04 2.15 2.11 1wpqA1 MET 349 HB3 -0.02 0.03 0.05 -0.04 2.03 2.05 1wpqA1 MET 349 HG2 -0.12 0.08 -0.02 -0.04 2.63 2.54 1wpqA1 MET 349 HG3 -0.01 -0.04 -0.60 -0.04 2.56 1.87 1wpqA1 MET 349 HE3 -0.38 -0.00 0.08 -0.04 2.10 1.76