============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 8 1.000 31.909 81.521 94.564 -99.200 -91.000 TYR 22 0.840 32.645 73.695 107.263 -99.200 -91.000 TYR 28 0.840 26.691 92.965 99.885 -99.200 -91.000 PHE 35 1.000 31.805 81.961 107.407 -99.200 -91.000 TYR 39 0.840 32.614 68.952 111.474 -99.200 -91.000 HIS 62 0.900 14.680 87.311 106.065 -99.200 -91.000 TYR 73 0.840 24.436 63.392 99.242 -99.200 -91.000 TRP 81 1.040 17.515 61.413 94.155 -99.200 -91.000 TRP6 81 1.020 19.789 61.273 94.794 -99.200 -91.000 HIS 83 0.900 11.427 68.912 94.089 -99.200 -91.000 TRP 85 1.040 14.885 61.844 99.603 -99.200 -91.000 TRP6 85 1.020 16.981 62.938 99.671 -99.200 -91.000 TRP 90 1.040 12.807 64.970 105.253 -99.200 -91.000 TRP6 90 1.020 11.540 66.586 106.426 -99.200 -91.000 TRP 104 1.040 20.135 65.531 102.342 -99.200 -91.000 TRP6 104 1.020 20.500 66.845 100.408 -99.200 -91.000 HIS 114 0.900 19.406 83.614 103.490 -99.200 -91.000 TRP 118 1.040 20.275 75.390 94.985 -99.200 -91.000 TRP6 118 1.020 21.915 74.657 96.514 -99.200 -91.000 TRP 120 1.040 22.884 72.607 89.834 -99.200 -91.000 TRP6 120 1.020 22.827 72.244 92.171 -99.200 -91.000 HIS 127 0.900 33.766 76.607 87.606 -99.200 -91.000 TYR 151 0.840 29.662 58.346 110.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsjE1 MET 1 HA 0.01 -0.09 0.19 -0.75 4.52 3.87 1wsjE1 MET 1 HB2 0.02 -0.01 0.03 -0.04 2.15 2.14 1wsjE1 MET 1 HB3 0.01 -0.04 0.04 -0.04 2.03 2.00 1wsjE1 MET 1 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.55 1wsjE1 MET 1 HG3 0.04 0.08 -0.38 -0.04 2.56 2.26 1wsjE1 MET 1 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 1wsjE1 LEU 2 H 0.01 0.03 0.07 -0.55 8.37 7.92 1wsjE1 LEU 2 HA 0.01 0.13 0.56 -0.75 4.35 4.29 1wsjE1 LEU 2 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.52 1wsjE1 LEU 2 HB3 0.02 0.10 0.06 -0.04 1.64 1.77 1wsjE1 LEU 2 HG 0.00 -0.07 0.01 -0.04 1.64 1.54 1wsjE1 LEU 2 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1wsjE1 LEU 2 HD23 0.02 0.07 -0.07 -0.04 0.89 0.87 1wsjE1 LYS 3 H -0.06 0.18 0.20 -0.55 8.42 8.19 1wsjE1 LYS 3 HA 0.04 0.06 0.50 -0.75 4.32 4.17 1wsjE1 LYS 3 HB2 -0.31 0.00 0.10 -0.04 1.87 1.63 1wsjE1 LYS 3 HB3 -0.93 -0.00 -0.03 -0.04 1.79 0.79 1wsjE1 LYS 3 HG2 -0.15 0.02 0.03 -0.04 1.46 1.32 1wsjE1 LYS 3 HG3 -0.14 0.04 0.08 -0.04 1.46 1.40 1wsjE1 LYS 3 HD2 -0.34 0.00 -0.01 -0.04 1.69 1.29 1wsjE1 LYS 3 HD3 -1.05 -0.02 -0.03 -0.04 1.68 0.55 1wsjE1 LYS 3 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 1wsjE1 LYS 3 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1wsjE1 GLN 4 H 0.18 0.14 0.21 -0.55 8.47 8.44 1wsjE1 GLN 4 HA -0.01 0.29 0.98 -0.75 4.36 4.86 1wsjE1 GLN 4 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1wsjE1 GLN 4 HB3 0.07 -0.08 0.21 -0.04 2.02 2.17 1wsjE1 GLN 4 HG2 -0.00 -0.04 -0.19 -0.04 2.40 2.12 1wsjE1 GLN 4 HG3 -0.03 0.10 -0.04 -0.04 2.39 2.38 1wsjE1 GLN 4 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1wsjE1 GLN 4 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1wsjE1 VAL 5 H -0.07 0.68 0.33 -0.55 8.24 8.63 1wsjE1 VAL 5 HA 0.09 0.24 1.09 -0.75 4.13 4.79 1wsjE1 VAL 5 HB -0.14 -0.01 -0.01 -0.04 2.12 1.93 1wsjE1 VAL 5 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 1wsjE1 VAL 5 HG23 -0.17 -0.00 -0.27 -0.04 0.95 0.46 1wsjE1 GLU 6 H 0.02 0.62 0.42 -0.55 8.60 9.11 1wsjE1 GLU 6 HA -0.22 0.17 1.04 -0.75 4.29 4.53 1wsjE1 GLU 6 HB2 0.06 -0.10 0.18 -0.04 2.09 2.19 1wsjE1 GLU 6 HB3 -0.38 0.01 0.09 -0.04 1.99 1.67 1wsjE1 GLU 6 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 1wsjE1 GLU 6 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1wsjE1 ILE 7 H -0.44 0.81 0.42 -0.55 8.25 8.49 1wsjE1 ILE 7 HA -0.12 0.34 1.18 -0.75 4.18 4.83 1wsjE1 ILE 7 HB -0.28 -0.07 0.03 -0.04 1.89 1.53 1wsjE1 ILE 7 HG12 -0.09 0.05 -0.11 -0.04 1.49 1.30 1wsjE1 ILE 7 HG13 -0.19 -0.04 -0.48 -0.04 1.21 0.46 1wsjE1 ILE 7 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.55 1wsjE1 ILE 7 HD13 -0.22 -0.00 -0.26 -0.04 0.88 0.36 1wsjE1 PHE 8 H 0.14 0.63 0.40 -0.55 8.34 8.96 1wsjE1 PHE 8 HA 0.02 0.34 1.03 -0.75 4.62 5.25 1wsjE1 PHE 8 HB2 0.05 -0.03 0.10 -0.04 3.15 3.22 1wsjE1 PHE 8 HB3 0.05 -0.07 -0.07 -0.04 3.06 2.94 1wsjE1 PHE 8 HD2 0.04 0.10 -0.05 -0.04 7.28 7.32 1wsjE1 PHE 8 HE2 0.04 0.03 -0.08 -0.04 7.38 7.32 1wsjE1 PHE 8 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 1wsjE1 THR 9 H 0.17 0.43 0.39 -0.55 8.28 8.72 1wsjE1 THR 9 HA 0.16 0.34 0.96 -0.75 4.39 5.09 1wsjE1 THR 9 HB 0.09 -0.07 0.01 -0.04 4.32 4.31 1wsjE1 THR 9 HG23 0.04 -0.01 -0.43 -0.04 1.22 0.79 1wsjE1 ASP 10 H 0.15 0.53 0.37 -0.55 8.40 8.90 1wsjE1 ASP 10 HA 0.12 -0.04 0.52 -0.75 4.63 4.47 1wsjE1 ASP 10 HB2 0.11 0.08 -0.27 -0.04 2.71 2.59 1wsjE1 ASP 10 HB3 0.10 0.01 -0.28 -0.04 2.70 2.50 1wsjE1 GLY 11 H 0.10 0.14 0.18 -0.55 8.43 8.30 1wsjE1 GLY 11 HA2 0.15 0.30 1.11 -0.51 4.01 5.05 1wsjE1 GLY 11 HA3 0.10 -0.12 -0.07 -0.51 4.01 3.41 1wsjE1 SER 12 H 0.08 0.81 0.40 -0.55 8.46 9.20 1wsjE1 SER 12 HA 0.04 0.11 0.89 -0.75 4.49 4.78 1wsjE1 SER 12 HB2 0.03 0.04 -0.03 -0.04 3.95 3.95 1wsjE1 SER 12 HB3 0.04 -0.00 -0.25 -0.04 3.93 3.68 1wsjE1 CYS 13 H 0.02 0.28 0.15 -0.55 8.50 8.39 1wsjE1 CYS 13 HA 0.00 0.27 0.83 -0.75 4.58 4.92 1wsjE1 CYS 13 HB2 -0.01 -0.12 -0.51 -0.04 2.97 2.29 1wsjE1 CYS 13 HB3 -0.01 0.03 0.02 -0.04 2.97 2.97 1wsjE1 LEU 14 H -0.01 0.69 0.16 -0.55 8.37 8.66 1wsjE1 LEU 14 HA 0.00 0.05 0.51 -0.75 4.35 4.15 1wsjE1 LEU 14 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1wsjE1 LEU 14 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.66 1wsjE1 LEU 14 HG -0.00 -0.01 -0.03 -0.04 1.64 1.55 1wsjE1 LEU 14 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1wsjE1 LEU 14 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1wsjE1 GLY 15 H -0.02 0.00 -0.39 -0.55 8.43 7.47 1wsjE1 GLY 15 HA2 -0.01 0.17 0.65 -0.51 4.01 4.31 1wsjE1 GLY 15 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 1wsjE1 ASN 16 H -0.02 0.38 0.07 -0.55 8.53 8.41 1wsjE1 ASN 16 HA -0.04 -0.08 0.50 -0.75 4.76 4.39 1wsjE1 ASN 16 HB2 -0.01 0.09 0.08 -0.04 2.88 3.01 1wsjE1 ASN 16 HB3 0.00 0.02 -0.02 -0.04 2.79 2.75 1wsjE1 ASN 16 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1wsjE1 ASN 16 HD22 0.01 0.03 0.07 -0.04 7.74 7.82 1wsjE1 PRO 17 HA -0.13 0.13 0.32 -0.51 4.44 4.25 1wsjE1 PRO 17 HB2 -0.45 -0.08 0.10 -0.04 2.28 1.81 1wsjE1 PRO 17 HB3 -0.54 -0.04 -0.02 -0.04 2.02 1.38 1wsjE1 PRO 17 HG2 -0.05 0.05 -0.07 -0.04 2.03 1.92 1wsjE1 PRO 17 HG3 0.06 0.04 -0.00 -0.04 2.03 2.08 1wsjE1 PRO 17 HD2 0.03 0.14 0.37 -0.04 3.68 4.18 1wsjE1 PRO 17 HD3 0.12 0.07 0.12 -0.04 3.65 3.91 1wsjE1 GLY 18 H -0.19 0.13 0.31 -0.55 8.43 8.13 1wsjE1 GLY 18 HA2 -0.06 0.11 0.38 -0.51 4.01 3.93 1wsjE1 GLY 18 HA3 -0.05 0.09 0.64 -0.51 4.01 4.19 1wsjE1 PRO 19 HA 0.00 0.32 0.52 -0.51 4.44 4.77 1wsjE1 PRO 19 HB2 -0.01 -0.04 0.13 -0.04 2.28 2.32 1wsjE1 PRO 19 HB3 -0.00 0.16 0.20 -0.04 2.02 2.34 1wsjE1 PRO 19 HG2 -0.01 0.03 0.16 -0.04 2.03 2.17 1wsjE1 PRO 19 HG3 -0.01 0.14 0.24 -0.04 2.03 2.35 1wsjE1 PRO 19 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1wsjE1 PRO 19 HD3 -0.02 0.07 0.30 -0.04 3.65 3.95 1wsjE1 GLY 20 H 0.06 0.54 0.38 -0.55 8.43 8.86 1wsjE1 GLY 20 HA2 0.02 0.12 0.83 -0.51 4.01 4.48 1wsjE1 GLY 20 HA3 0.03 -0.06 0.37 -0.51 4.01 3.84 1wsjE1 GLY 21 H 0.06 0.60 0.41 -0.55 8.43 8.96 1wsjE1 GLY 21 HA2 0.13 0.14 0.78 -0.51 4.01 4.55 1wsjE1 GLY 21 HA3 -0.01 0.11 0.39 -0.51 4.01 3.99 1wsjE1 TYR 22 H -0.35 0.39 0.39 -0.55 8.29 8.17 1wsjE1 TYR 22 HA 0.07 0.17 1.16 -0.75 4.56 5.21 1wsjE1 TYR 22 HB2 0.08 0.04 0.13 -0.04 3.06 3.26 1wsjE1 TYR 22 HB3 0.08 -0.05 -0.04 -0.04 2.98 2.92 1wsjE1 TYR 22 HD2 0.16 0.01 -0.38 -0.04 7.15 6.90 1wsjE1 TYR 22 HE2 0.25 -0.01 -0.29 -0.04 6.85 6.76 1wsjE1 GLY 23 H 0.25 0.62 0.43 -0.55 8.43 9.19 1wsjE1 GLY 23 HA2 0.18 0.34 1.04 -0.51 4.01 5.05 1wsjE1 GLY 23 HA3 0.12 0.03 0.44 -0.51 4.01 4.09 1wsjE1 ALA 24 H 0.25 0.61 0.41 -0.55 8.40 9.12 1wsjE1 ALA 24 HA 0.19 0.25 1.01 -0.75 4.34 5.05 1wsjE1 ALA 24 HB3 0.22 -0.01 0.02 -0.04 1.41 1.59 1wsjE1 ILE 25 H 0.23 0.56 0.35 -0.55 8.25 8.84 1wsjE1 ILE 25 HA 0.15 0.36 1.16 -0.75 4.18 5.09 1wsjE1 ILE 25 HB 0.21 -0.11 0.09 -0.04 1.89 2.04 1wsjE1 ILE 25 HG12 0.04 0.07 -0.04 -0.04 1.49 1.52 1wsjE1 ILE 25 HG13 0.09 -0.07 -0.47 -0.04 1.21 0.72 1wsjE1 ILE 25 HG23 0.12 -0.00 -0.20 -0.04 0.93 0.80 1wsjE1 ILE 25 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.74 1wsjE1 LEU 26 H 0.16 0.64 0.37 -0.55 8.37 8.99 1wsjE1 LEU 26 HA 0.10 0.34 1.13 -0.75 4.35 5.16 1wsjE1 LEU 26 HB2 0.19 -0.05 0.16 -0.04 1.64 1.90 1wsjE1 LEU 26 HB3 0.09 0.03 -0.05 -0.04 1.64 1.67 1wsjE1 LEU 26 HG 0.02 0.01 -0.08 -0.04 1.64 1.55 1wsjE1 LEU 26 HD13 0.32 -0.05 -0.24 -0.04 0.93 0.91 1wsjE1 LEU 26 HD23 0.07 0.06 -0.10 -0.04 0.89 0.88 1wsjE1 ARG 27 H 0.11 0.65 0.36 -0.55 8.46 9.02 1wsjE1 ARG 27 HA 0.11 0.41 1.06 -0.75 4.34 5.16 1wsjE1 ARG 27 HB2 0.27 -0.02 0.02 -0.04 1.90 2.12 1wsjE1 ARG 27 HB3 0.14 -0.08 -0.01 -0.04 1.80 1.81 1wsjE1 ARG 27 HG2 0.08 0.19 -0.21 -0.04 1.67 1.69 1wsjE1 ARG 27 HG3 0.11 -0.06 -0.15 -0.04 1.67 1.53 1wsjE1 ARG 27 HD2 0.06 -0.13 -0.13 -0.04 3.22 2.98 1wsjE1 ARG 27 HD3 0.04 0.05 -0.10 -0.04 3.22 3.17 1wsjE1 TYR 28 H 0.13 0.75 0.16 -0.55 8.29 8.77 1wsjE1 TYR 28 HA 0.01 0.15 0.82 -0.75 4.56 4.79 1wsjE1 TYR 28 HB2 0.00 0.04 -0.13 -0.04 3.06 2.93 1wsjE1 TYR 28 HB3 0.01 0.02 0.04 -0.04 2.98 3.02 1wsjE1 TYR 28 HD2 -0.00 0.14 0.01 -0.04 7.15 7.26 1wsjE1 TYR 28 HE2 0.00 -0.04 0.03 -0.04 6.85 6.79 1wsjE1 ARG 29 H -0.22 0.21 0.14 -0.55 8.46 8.04 1wsjE1 ARG 29 HA -0.21 0.04 0.37 -0.75 4.34 3.78 1wsjE1 ARG 29 HB2 -0.53 0.14 -0.08 -0.04 1.90 1.38 1wsjE1 ARG 29 HB3 -0.26 0.01 0.25 -0.04 1.80 1.76 1wsjE1 ARG 29 HG2 -0.35 0.01 0.08 -0.04 1.67 1.38 1wsjE1 ARG 29 HG3 -1.12 -0.03 0.01 -0.04 1.67 0.49 1wsjE1 ARG 29 HD2 -0.40 0.02 0.00 -0.04 3.22 2.80 1wsjE1 ARG 29 HD3 -0.69 0.02 -0.04 -0.04 3.22 2.47 1wsjE1 GLY 30 H -0.04 0.04 -0.23 -0.55 8.43 7.65 1wsjE1 GLY 30 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1wsjE1 GLY 30 HA3 -0.04 0.13 0.49 -0.51 4.01 4.09 1wsjE1 ARG 31 H -0.03 0.46 -0.53 -0.55 8.46 7.81 1wsjE1 ARG 31 HA 0.01 0.04 0.60 -0.75 4.34 4.23 1wsjE1 ARG 31 HB2 0.05 0.10 0.13 -0.04 1.90 2.14 1wsjE1 ARG 31 HB3 0.03 0.01 0.04 -0.04 1.80 1.84 1wsjE1 ARG 31 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1wsjE1 ARG 31 HG3 -0.02 0.11 0.08 -0.04 1.67 1.81 1wsjE1 ARG 31 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 1wsjE1 ARG 31 HD3 0.01 -0.03 0.03 -0.04 3.22 3.20 1wsjE1 GLU 32 H 0.01 0.15 0.24 -0.55 8.60 8.46 1wsjE1 GLU 32 HA 0.06 0.42 1.20 -0.75 4.29 5.22 1wsjE1 GLU 32 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 1wsjE1 GLU 32 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 1wsjE1 GLU 32 HG2 0.05 0.00 -0.18 -0.04 2.34 2.17 1wsjE1 GLU 32 HG3 0.02 0.11 -0.20 -0.04 2.34 2.23 1wsjE1 LYS 33 H 0.04 0.52 0.39 -0.55 8.42 8.82 1wsjE1 LYS 33 HA -0.11 0.12 0.84 -0.75 4.32 4.42 1wsjE1 LYS 33 HB2 0.10 -0.03 0.11 -0.04 1.87 2.01 1wsjE1 LYS 33 HB3 -0.17 0.04 0.01 -0.04 1.79 1.63 1wsjE1 LYS 33 HG2 -0.02 0.04 0.01 -0.04 1.46 1.46 1wsjE1 LYS 33 HG3 0.05 -0.02 -0.30 -0.04 1.46 1.15 1wsjE1 LYS 33 HD2 0.12 0.02 -0.02 -0.04 1.69 1.76 1wsjE1 LYS 33 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.65 1wsjE1 LYS 33 HE2 0.10 -0.02 -0.11 -0.04 2.99 2.92 1wsjE1 LYS 33 HE3 0.23 -0.03 -0.07 -0.04 2.99 3.07 1wsjE1 THR 34 H -0.33 0.21 0.19 -0.55 8.28 7.81 1wsjE1 THR 34 HA -0.09 0.35 1.29 -0.75 4.39 5.18 1wsjE1 THR 34 HB -0.13 -0.01 0.08 -0.04 4.32 4.21 1wsjE1 THR 34 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.02 1wsjE1 PHE 35 H 0.15 0.61 0.40 -0.55 8.34 8.94 1wsjE1 PHE 35 HA 0.08 0.17 0.91 -0.75 4.62 5.03 1wsjE1 PHE 35 HB2 0.16 -0.06 0.02 -0.04 3.15 3.23 1wsjE1 PHE 35 HB3 0.23 -0.01 -0.06 -0.04 3.06 3.18 1wsjE1 PHE 35 HD2 0.07 -0.02 -0.14 -0.04 7.28 7.14 1wsjE1 PHE 35 HE2 0.02 -0.00 -0.11 -0.04 7.38 7.25 1wsjE1 PHE 35 HZ 0.01 0.04 -0.08 -0.04 7.32 7.26 1wsjE1 SER 36 H 0.13 0.32 0.18 -0.55 8.46 8.55 1wsjE1 SER 36 HA -0.25 0.25 0.67 -0.75 4.49 4.41 1wsjE1 SER 36 HB2 -0.01 -0.01 -0.19 -0.04 3.95 3.70 1wsjE1 SER 36 HB3 -0.05 -0.02 -0.02 -0.04 3.93 3.79 1wsjE1 ALA 37 H -0.77 0.32 0.29 -0.55 8.40 7.70 1wsjE1 ALA 37 HA -0.23 0.14 0.57 -0.75 4.34 4.07 1wsjE1 ALA 37 HB3 -0.23 0.02 -0.05 -0.04 1.41 1.11 1wsjE1 GLY 38 H -0.24 0.19 0.21 -0.55 8.43 8.05 1wsjE1 GLY 38 HA2 -0.04 0.24 1.13 -0.51 4.01 4.83 1wsjE1 GLY 38 HA3 -0.10 0.39 0.16 -0.51 4.01 3.95 1wsjE1 TYR 39 H 0.20 0.88 0.37 -0.55 8.29 9.19 1wsjE1 TYR 39 HA -0.01 0.26 1.05 -0.75 4.56 5.10 1wsjE1 TYR 39 HB2 -0.01 -0.04 -0.06 -0.04 3.06 2.91 1wsjE1 TYR 39 HB3 -0.00 -0.11 -0.11 -0.04 2.98 2.71 1wsjE1 TYR 39 HD2 0.03 -0.00 -0.48 -0.04 7.15 6.65 1wsjE1 TYR 39 HE2 0.19 0.05 -0.19 -0.04 6.85 6.85 1wsjE1 THR 40 H 0.06 0.64 0.33 -0.55 8.28 8.77 1wsjE1 THR 40 HA 0.01 0.13 0.39 -0.75 4.39 4.17 1wsjE1 THR 40 HB 0.01 0.03 0.02 -0.04 4.32 4.34 1wsjE1 THR 40 HG23 0.00 0.09 -0.05 -0.04 1.22 1.22 1wsjE1 ARG 41 H 0.04 0.04 -0.04 -0.55 8.46 7.94 1wsjE1 ARG 41 HA -0.09 0.15 0.63 -0.75 4.34 4.27 1wsjE1 ARG 41 HB2 -0.03 0.07 -0.19 -0.04 1.90 1.71 1wsjE1 ARG 41 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 1wsjE1 ARG 41 HG2 -0.37 -0.04 -0.19 -0.04 1.67 1.03 1wsjE1 ARG 41 HG3 -0.11 0.02 -0.03 -0.04 1.67 1.51 1wsjE1 ARG 41 HD2 0.02 0.03 -0.06 -0.04 3.22 3.16 1wsjE1 ARG 41 HD3 0.07 0.01 -0.07 -0.04 3.22 3.18 1wsjE1 THR 42 H -0.21 0.52 0.26 -0.55 8.28 8.30 1wsjE1 THR 42 HA -0.50 0.09 0.49 -0.75 4.39 3.71 1wsjE1 THR 42 HB -0.11 0.08 -0.22 -0.04 4.32 4.03 1wsjE1 THR 42 HG23 -0.04 0.04 -0.22 -0.04 1.22 0.96 1wsjE1 THR 43 H -0.10 0.12 0.14 -0.55 8.28 7.89 1wsjE1 THR 43 HA -0.09 0.34 0.95 -0.75 4.39 4.84 1wsjE1 THR 43 HB -0.02 -0.03 0.14 -0.04 4.32 4.36 1wsjE1 THR 43 HG23 0.05 0.04 -0.15 -0.04 1.22 1.12 1wsjE1 ASN 44 H -0.03 0.30 0.14 -0.55 8.53 8.39 1wsjE1 ASN 44 HA -0.01 0.14 0.25 -0.75 4.76 4.39 1wsjE1 ASN 44 HB2 -0.01 0.18 0.13 -0.04 2.88 3.15 1wsjE1 ASN 44 HB3 -0.03 -0.06 0.19 -0.04 2.79 2.86 1wsjE1 ASN 44 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1wsjE1 ASN 44 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1wsjE1 ASN 45 H -0.11 0.20 0.01 -0.55 8.53 8.08 1wsjE1 ASN 45 HA -0.12 0.02 0.34 -0.75 4.76 4.25 1wsjE1 ASN 45 HB2 -0.31 0.01 0.02 -0.04 2.88 2.56 1wsjE1 ASN 45 HB3 -0.96 0.06 -0.06 -0.04 2.79 1.79 1wsjE1 ASN 45 HD21 -0.30 0.05 0.01 -0.04 7.03 6.76 1wsjE1 ASN 45 HD22 -0.82 0.06 -0.02 -0.04 7.74 6.91 1wsjE1 ARG 46 H -0.06 0.06 -0.60 -0.55 8.46 7.30 1wsjE1 ARG 46 HA -0.06 0.08 0.45 -0.75 4.34 4.06 1wsjE1 ARG 46 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.86 1wsjE1 ARG 46 HB3 -0.08 0.05 -0.01 -0.04 1.80 1.71 1wsjE1 ARG 46 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.62 1wsjE1 ARG 46 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.55 1wsjE1 ARG 46 HD2 0.16 0.05 0.00 -0.04 3.22 3.39 1wsjE1 ARG 46 HD3 0.16 -0.07 0.03 -0.04 3.22 3.30 1wsjE1 MET 47 H -0.02 0.50 -0.12 -0.55 8.47 8.28 1wsjE1 MET 47 HA 0.01 0.06 0.49 -0.75 4.52 4.32 1wsjE1 MET 47 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 1wsjE1 MET 47 HB3 0.13 0.07 0.06 -0.04 2.03 2.24 1wsjE1 MET 47 HG2 -0.01 0.03 -0.05 -0.04 2.63 2.56 1wsjE1 MET 47 HG3 0.06 0.13 0.03 -0.04 2.56 2.74 1wsjE1 MET 47 HE3 -0.36 -0.04 -0.23 -0.04 2.10 1.43 1wsjE1 GLU 48 H 0.02 0.46 -0.21 -0.55 8.60 8.32 1wsjE1 GLU 48 HA 0.08 -0.01 0.37 -0.75 4.29 3.97 1wsjE1 GLU 48 HB2 0.11 0.17 0.12 -0.04 2.09 2.45 1wsjE1 GLU 48 HB3 0.12 -0.09 0.02 -0.04 1.99 2.01 1wsjE1 GLU 48 HG2 0.08 -0.03 0.05 -0.04 2.34 2.41 1wsjE1 GLU 48 HG3 0.05 0.20 -0.16 -0.04 2.34 2.39 1wsjE1 LEU 49 H -0.04 0.34 -0.29 -0.55 8.37 7.83 1wsjE1 LEU 49 HA -0.12 0.06 0.41 -0.75 4.35 3.94 1wsjE1 LEU 49 HB2 -0.19 0.07 0.11 -0.04 1.64 1.60 1wsjE1 LEU 49 HB3 -0.29 0.04 -0.11 -0.04 1.64 1.24 1wsjE1 LEU 49 HG -0.22 0.01 -0.03 -0.04 1.64 1.36 1wsjE1 LEU 49 HD13 -0.74 -0.02 -0.13 -0.04 0.93 0.00 1wsjE1 LEU 49 HD23 -1.23 0.01 -0.10 -0.04 0.89 -0.47 1wsjE1 MET 50 H -0.11 0.53 -0.09 -0.55 8.47 8.26 1wsjE1 MET 50 HA -0.17 0.02 0.30 -0.75 4.52 3.92 1wsjE1 MET 50 HB2 -0.14 0.08 0.10 -0.04 2.15 2.15 1wsjE1 MET 50 HB3 -0.08 0.05 0.01 -0.04 2.03 1.97 1wsjE1 MET 50 HG2 0.02 -0.01 -0.10 -0.04 2.63 2.50 1wsjE1 MET 50 HG3 -0.37 0.00 -0.16 -0.04 2.56 1.99 1wsjE1 MET 50 HE3 -0.15 -0.00 -0.06 -0.04 2.10 1.84 1wsjE1 ALA 51 H -0.10 0.43 -0.52 -0.55 8.40 7.66 1wsjE1 ALA 51 HA -0.46 0.03 0.28 -0.75 4.34 3.44 1wsjE1 ALA 51 HB3 0.08 0.06 0.02 -0.04 1.41 1.53 1wsjE1 ALA 52 H -0.03 0.30 -0.21 -0.55 8.40 7.91 1wsjE1 ALA 52 HA -0.03 0.03 0.32 -0.75 4.34 3.91 1wsjE1 ALA 52 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 1wsjE1 ILE 53 H -0.11 0.48 -0.24 -0.55 8.25 7.83 1wsjE1 ILE 53 HA -0.06 0.05 0.33 -0.75 4.18 3.75 1wsjE1 ILE 53 HB -0.14 0.03 0.10 -0.04 1.89 1.83 1wsjE1 ILE 53 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.22 1wsjE1 ILE 53 HG13 -0.08 0.07 -0.07 -0.04 1.21 1.09 1wsjE1 ILE 53 HG23 -0.07 0.01 -0.25 -0.04 0.93 0.58 1wsjE1 ILE 53 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.62 1wsjE1 VAL 54 H -0.25 0.64 -0.07 -0.55 8.24 8.00 1wsjE1 VAL 54 HA -0.19 0.03 0.28 -0.75 4.13 3.51 1wsjE1 VAL 54 HB -0.41 0.06 0.02 -0.04 2.12 1.74 1wsjE1 VAL 54 HG13 -0.20 -0.01 -0.23 -0.04 0.97 0.49 1wsjE1 VAL 54 HG23 -0.20 0.00 -0.04 -0.04 0.95 0.66 1wsjE1 ALA 55 H -0.19 0.50 -0.26 -0.55 8.40 7.90 1wsjE1 ALA 55 HA -0.32 0.00 0.28 -0.75 4.34 3.55 1wsjE1 ALA 55 HB3 -0.07 -0.01 -0.00 -0.04 1.41 1.29 1wsjE1 LEU 56 H -0.14 0.54 -0.20 -0.55 8.37 8.02 1wsjE1 LEU 56 HA -0.19 -0.00 0.32 -0.75 4.35 3.72 1wsjE1 LEU 56 HB2 -0.06 0.08 0.11 -0.04 1.64 1.73 1wsjE1 LEU 56 HB3 -0.01 0.04 -0.10 -0.04 1.64 1.52 1wsjE1 LEU 56 HG -0.16 -0.03 -0.01 -0.04 1.64 1.40 1wsjE1 LEU 56 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.64 1wsjE1 LEU 56 HD23 -0.24 -0.00 -0.13 -0.04 0.89 0.48 1wsjE1 GLU 57 H -0.12 0.64 -0.09 -0.55 8.60 8.49 1wsjE1 GLU 57 HA -0.03 0.08 0.38 -0.75 4.29 3.97 1wsjE1 GLU 57 HB2 -0.11 -0.01 -0.00 -0.04 2.09 1.92 1wsjE1 GLU 57 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.86 1wsjE1 GLU 57 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.24 1wsjE1 GLU 57 HG3 -0.07 0.31 0.02 -0.04 2.34 2.57 1wsjE1 ALA 58 H -0.23 0.40 -0.54 -0.55 8.40 7.48 1wsjE1 ALA 58 HA -0.13 -0.02 0.39 -0.75 4.34 3.82 1wsjE1 ALA 58 HB3 -0.44 0.01 0.03 -0.04 1.41 0.98 1wsjE1 LEU 59 H -0.09 0.48 -0.44 -0.55 8.37 7.78 1wsjE1 LEU 59 HA -0.04 -0.05 0.60 -0.75 4.35 4.10 1wsjE1 LEU 59 HB2 -0.02 0.16 0.13 -0.04 1.64 1.88 1wsjE1 LEU 59 HB3 -0.04 0.01 0.02 -0.04 1.64 1.59 1wsjE1 LEU 59 HG -0.18 0.13 -0.00 -0.04 1.64 1.54 1wsjE1 LEU 59 HD13 -0.54 -0.02 -0.07 -0.04 0.93 0.25 1wsjE1 LEU 59 HD23 -0.11 -0.03 -0.12 -0.04 0.89 0.59 1wsjE1 LYS 60 H -0.02 0.09 0.16 -0.55 8.42 8.09 1wsjE1 LYS 60 HA -0.04 0.21 0.61 -0.75 4.32 4.35 1wsjE1 LYS 60 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.84 1wsjE1 LYS 60 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.81 1wsjE1 LYS 60 HG2 -0.01 0.15 -0.02 -0.04 1.46 1.54 1wsjE1 LYS 60 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.37 1wsjE1 LYS 60 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1wsjE1 LYS 60 HD3 -0.02 0.16 -0.19 -0.04 1.68 1.59 1wsjE1 LYS 60 HE2 -0.00 0.07 -0.06 -0.04 2.99 2.96 1wsjE1 LYS 60 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.87 1wsjE1 GLU 61 H -0.02 0.16 -0.17 -0.55 8.60 8.03 1wsjE1 GLU 61 HA -0.11 0.14 0.77 -0.75 4.29 4.34 1wsjE1 GLU 61 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 1wsjE1 GLU 61 HB3 -0.02 0.00 -0.12 -0.04 1.99 1.81 1wsjE1 GLU 61 HG2 -0.04 -0.14 -0.01 -0.04 2.34 2.11 1wsjE1 GLU 61 HG3 -0.03 0.13 -0.27 -0.04 2.34 2.13 1wsjE1 HIS 62 H -0.01 0.06 0.14 -0.55 8.41 8.07 1wsjE1 HIS 62 HA -0.07 0.26 0.52 -0.75 4.63 4.59 1wsjE1 HIS 62 HB2 -0.02 -0.11 0.12 -0.04 3.26 3.21 1wsjE1 HIS 62 HB3 -0.04 0.04 0.10 -0.04 3.20 3.26 1wsjE1 HIS 62 HD2 -0.16 0.22 0.07 -0.04 6.97 7.06 1wsjE1 HIS 62 HE1 -0.04 -0.04 0.04 -0.04 7.75 7.66 1wsjE1 CYS 63 H 0.79 0.23 0.30 -0.55 8.50 9.27 1wsjE1 CYS 63 HA 0.03 0.13 0.97 -0.75 4.58 4.96 1wsjE1 CYS 63 HB2 -0.21 -0.05 -0.07 -0.04 2.97 2.60 1wsjE1 CYS 63 HB3 -0.11 0.12 0.04 -0.04 2.97 2.98 1wsjE1 GLU 64 H -0.03 0.61 0.24 -0.55 8.60 8.88 1wsjE1 GLU 64 HA -0.02 0.20 0.84 -0.75 4.29 4.56 1wsjE1 GLU 64 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 1wsjE1 GLU 64 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.95 1wsjE1 GLU 64 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1wsjE1 GLU 64 HG3 0.00 -0.05 -0.08 -0.04 2.34 2.17 1wsjE1 VAL 65 H -0.12 0.78 0.34 -0.55 8.24 8.70 1wsjE1 VAL 65 HA -0.18 0.33 1.21 -0.75 4.13 4.73 1wsjE1 VAL 65 HB -0.28 -0.06 0.01 -0.04 2.12 1.75 1wsjE1 VAL 65 HG13 -0.33 -0.02 -0.30 -0.04 0.97 0.28 1wsjE1 VAL 65 HG23 -0.36 0.03 -0.29 -0.04 0.95 0.29 1wsjE1 ILE 66 H -0.21 0.69 0.34 -0.55 8.25 8.52 1wsjE1 ILE 66 HA -0.25 0.31 0.98 -0.75 4.18 4.46 1wsjE1 ILE 66 HB -0.20 -0.09 0.27 -0.04 1.89 1.83 1wsjE1 ILE 66 HG12 -0.12 0.05 -0.08 -0.04 1.49 1.30 1wsjE1 ILE 66 HG13 -0.11 0.03 -0.17 -0.04 1.21 0.92 1wsjE1 ILE 66 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 1wsjE1 ILE 66 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1wsjE1 LEU 67 H -0.50 0.48 0.16 -0.55 8.37 7.97 1wsjE1 LEU 67 HA -0.40 0.19 0.89 -0.75 4.35 4.28 1wsjE1 LEU 67 HB2 -1.07 0.02 0.03 -0.04 1.64 0.58 1wsjE1 LEU 67 HB3 -0.89 -0.10 0.01 -0.04 1.64 0.62 1wsjE1 LEU 67 HG -0.45 0.04 -0.10 -0.04 1.64 1.08 1wsjE1 LEU 67 HD13 -0.98 0.00 -0.10 -0.04 0.93 -0.19 1wsjE1 LEU 67 HD23 -0.17 0.01 -0.14 -0.04 0.89 0.55 1wsjE1 SER 68 H -0.33 0.99 0.51 -0.55 8.46 9.08 1wsjE1 SER 68 HA -0.10 0.35 1.18 -0.75 4.49 5.17 1wsjE1 SER 68 HB2 -0.17 0.02 -0.01 -0.04 3.95 3.75 1wsjE1 SER 68 HB3 -0.36 -0.00 0.21 -0.04 3.93 3.74 1wsjE1 THR 69 H 0.10 0.60 0.42 -0.55 8.28 8.86 1wsjE1 THR 69 HA 0.15 0.13 0.70 -0.75 4.39 4.62 1wsjE1 THR 69 HB 0.20 0.12 -0.21 -0.04 4.32 4.39 1wsjE1 THR 69 HG23 0.41 -0.04 -0.13 -0.04 1.22 1.42 1wsjE1 ASP 70 H 0.13 0.22 0.16 -0.55 8.40 8.36 1wsjE1 ASP 70 HA 0.17 0.28 1.07 -0.75 4.63 5.39 1wsjE1 ASP 70 HB2 0.05 0.15 0.22 -0.04 2.71 3.10 1wsjE1 ASP 70 HB3 0.02 -0.03 -0.12 -0.04 2.70 2.52 1wsjE1 SER 71 H 0.22 0.15 -0.23 -0.55 8.46 8.05 1wsjE1 SER 71 HA 0.11 0.15 0.77 -0.75 4.49 4.76 1wsjE1 SER 71 HB2 0.15 0.10 0.10 -0.04 3.95 4.25 1wsjE1 SER 71 HB3 0.19 0.07 0.12 -0.04 3.93 4.28 1wsjE1 GLN 72 H 0.06 0.26 0.23 -0.55 8.47 8.47 1wsjE1 GLN 72 HA -0.15 0.15 0.41 -0.75 4.36 4.01 1wsjE1 GLN 72 HB2 0.01 0.08 0.17 -0.04 2.15 2.38 1wsjE1 GLN 72 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 1wsjE1 GLN 72 HG2 -0.02 0.06 0.03 -0.04 2.40 2.43 1wsjE1 GLN 72 HG3 -0.09 -0.02 0.03 -0.04 2.39 2.27 1wsjE1 GLN 72 HE21 -0.09 0.06 -0.05 -0.04 6.97 6.85 1wsjE1 GLN 72 HE22 -0.03 0.02 0.01 -0.04 7.69 7.64 1wsjE1 TYR 73 H 0.21 0.05 -0.11 -0.55 8.29 7.88 1wsjE1 TYR 73 HA 0.14 0.14 0.39 -0.75 4.56 4.47 1wsjE1 TYR 73 HB2 0.15 0.04 0.09 -0.04 3.06 3.31 1wsjE1 TYR 73 HB3 0.12 -0.10 0.10 -0.04 2.98 3.06 1wsjE1 TYR 73 HD2 0.27 0.00 -0.04 -0.04 7.15 7.34 1wsjE1 TYR 73 HE2 0.27 0.05 -0.10 -0.04 6.85 7.03 1wsjE1 VAL 74 H 0.19 0.04 -0.15 -0.55 8.24 7.77 1wsjE1 VAL 74 HA 0.22 0.08 0.32 -0.75 4.13 4.00 1wsjE1 VAL 74 HB 0.15 0.03 0.01 -0.04 2.12 2.26 1wsjE1 VAL 74 HG13 0.03 0.03 -0.15 -0.04 0.97 0.84 1wsjE1 VAL 74 HG23 0.08 0.00 -0.10 -0.04 0.95 0.89 1wsjE1 ARG 75 H -0.23 0.44 -0.33 -0.55 8.46 7.79 1wsjE1 ARG 75 HA -1.81 0.03 0.32 -0.75 4.34 2.13 1wsjE1 ARG 75 HB2 -0.80 0.09 0.07 -0.04 1.90 1.22 1wsjE1 ARG 75 HB3 -0.59 0.02 0.18 -0.04 1.80 1.37 1wsjE1 ARG 75 HG2 -1.05 -0.00 -0.23 -0.04 1.67 0.34 1wsjE1 ARG 75 HG3 -2.87 -0.01 -0.01 -0.04 1.67 -1.26 1wsjE1 ARG 75 HD2 -0.50 -0.00 -0.06 -0.04 3.22 2.61 1wsjE1 ARG 75 HD3 -0.45 -0.03 -0.04 -0.04 3.22 2.66 1wsjE1 GLN 76 H -0.57 0.66 -0.06 -0.55 8.47 7.95 1wsjE1 GLN 76 HA -0.84 0.02 0.48 -0.75 4.36 3.26 1wsjE1 GLN 76 HB2 -1.15 0.09 0.14 -0.04 2.15 1.19 1wsjE1 GLN 76 HB3 -1.98 -0.09 0.08 -0.04 2.02 -0.01 1wsjE1 GLN 76 HG2 -0.54 -0.02 0.06 -0.04 2.40 1.86 1wsjE1 GLN 76 HG3 -0.46 0.14 0.14 -0.04 2.39 2.18 1wsjE1 GLN 76 HE21 0.12 0.00 0.00 -0.04 6.97 7.05 1wsjE1 GLN 76 HE22 -0.17 0.00 0.02 -0.04 7.69 7.50 1wsjE1 GLY 77 H -0.51 0.47 -0.29 -0.55 8.43 7.55 1wsjE1 GLY 77 HA2 -0.92 -0.07 0.41 -0.51 4.01 2.93 1wsjE1 GLY 77 HA3 -0.70 0.05 0.27 -0.51 4.01 3.12 1wsjE1 ILE 78 H -0.33 0.60 -0.05 -0.55 8.25 7.92 1wsjE1 ILE 78 HA -0.19 0.04 0.41 -0.75 4.18 3.69 1wsjE1 ILE 78 HB -0.40 0.04 0.10 -0.04 1.89 1.58 1wsjE1 ILE 78 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 1wsjE1 ILE 78 HG13 -1.07 -0.05 -0.06 -0.04 1.21 -0.01 1wsjE1 ILE 78 HG23 -0.39 0.00 -0.16 -0.04 0.93 0.33 1wsjE1 ILE 78 HD13 0.26 -0.00 -0.07 -0.04 0.88 1.03 1wsjE1 THR 79 H -0.46 0.48 -0.04 -0.55 8.28 7.71 1wsjE1 THR 79 HA -0.06 0.13 0.59 -0.75 4.39 4.29 1wsjE1 THR 79 HB -0.18 -0.02 0.02 -0.04 4.32 4.10 1wsjE1 THR 79 HG23 -0.19 0.01 0.04 -0.04 1.22 1.04 1wsjE1 GLN 80 H -0.60 0.30 -0.01 -0.55 8.47 7.61 1wsjE1 GLN 80 HA -0.24 0.20 0.81 -0.75 4.36 4.37 1wsjE1 GLN 80 HB2 -1.14 0.00 0.32 -0.04 2.15 1.29 1wsjE1 GLN 80 HB3 -0.36 -0.01 0.10 -0.04 2.02 1.70 1wsjE1 GLN 80 HG2 -0.28 0.04 -0.02 -0.04 2.40 2.10 1wsjE1 GLN 80 HG3 -0.44 -0.07 -0.03 -0.04 2.39 1.81 1wsjE1 GLN 80 HE21 -0.20 -0.02 0.03 -0.04 6.97 6.73 1wsjE1 GLN 80 HE22 -0.17 0.02 0.03 -0.04 7.69 7.52 1wsjE1 TRP 81 H -1.12 0.21 0.15 -0.55 7.97 6.66 1wsjE1 TRP 81 HA -0.58 0.00 0.30 -0.75 4.62 3.59 1wsjE1 TRP 81 HB2 -1.84 0.03 0.03 -0.04 3.23 1.41 1wsjE1 TRP 81 HB3 -1.50 -0.04 0.03 -0.04 3.23 1.68 1wsjE1 TRP 81 HD1 -0.27 0.01 0.00 -0.04 7.22 6.93 1wsjE1 TRP 81 HE1 -0.12 0.02 0.01 -0.04 10.20 10.08 1wsjE1 TRP 81 HE3 -0.30 0.00 -0.09 -0.04 7.59 7.16 1wsjE1 TRP 81 HZ2 -0.03 0.02 -0.00 -0.04 7.44 7.39 1wsjE1 TRP 81 HZ3 0.13 -0.04 -0.03 -0.04 7.13 7.15 1wsjE1 TRP 81 HH2 0.10 -0.03 -0.02 -0.04 7.19 7.20 1wsjE1 ILE 82 H -0.72 0.58 -0.19 -0.55 8.25 7.36 1wsjE1 ILE 82 HA -0.53 -0.11 0.30 -0.75 4.18 3.09 1wsjE1 ILE 82 HB -0.44 0.37 0.17 -0.04 1.89 1.96 1wsjE1 ILE 82 HG12 -0.14 0.04 -0.04 -0.04 1.49 1.31 1wsjE1 ILE 82 HG13 -0.19 -0.05 -0.22 -0.04 1.21 0.71 1wsjE1 ILE 82 HG23 -0.60 0.02 -0.05 -0.04 0.93 0.27 1wsjE1 ILE 82 HD13 0.15 -0.04 -0.06 -0.04 0.88 0.89 1wsjE1 HIS 83 H -0.24 0.35 -0.13 -0.55 8.41 7.84 1wsjE1 HIS 83 HA -0.11 0.03 0.35 -0.75 4.63 4.14 1wsjE1 HIS 83 HB2 -0.13 0.02 0.07 -0.04 3.26 3.18 1wsjE1 HIS 83 HB3 -0.09 -0.01 0.04 -0.04 3.20 3.09 1wsjE1 HIS 83 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.87 1wsjE1 HIS 83 HE1 -0.12 0.17 0.13 -0.04 7.75 7.89 1wsjE1 ASN 84 H -0.10 0.23 -0.22 -0.55 8.53 7.89 1wsjE1 ASN 84 HA -0.02 0.05 0.40 -0.75 4.76 4.43 1wsjE1 ASN 84 HB2 -0.06 -0.02 0.07 -0.04 2.88 2.83 1wsjE1 ASN 84 HB3 -0.13 0.05 0.09 -0.04 2.79 2.76 1wsjE1 ASN 84 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 1wsjE1 ASN 84 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1wsjE1 TRP 85 H -0.16 0.62 -0.06 -0.55 7.97 7.81 1wsjE1 TRP 85 HA -0.11 0.05 0.33 -0.75 4.62 4.14 1wsjE1 TRP 85 HB2 -0.15 0.16 0.09 -0.04 3.23 3.29 1wsjE1 TRP 85 HB3 -0.03 -0.09 -0.08 -0.04 3.23 2.99 1wsjE1 TRP 85 HD1 -0.08 0.05 -0.18 -0.04 7.22 6.97 1wsjE1 TRP 85 HE1 -0.23 -0.05 -0.08 -0.04 10.20 9.80 1wsjE1 TRP 85 HE3 -0.34 0.06 -0.10 -0.04 7.59 7.16 1wsjE1 TRP 85 HZ2 -0.20 -0.03 -0.06 -0.04 7.44 7.11 1wsjE1 TRP 85 HZ3 -2.60 -0.02 -0.10 -0.04 7.13 4.37 1wsjE1 TRP 85 HH2 -0.32 -0.04 -0.07 -0.04 7.19 6.71 1wsjE1 LYS 86 H -0.11 0.72 -0.06 -0.55 8.42 8.41 1wsjE1 LYS 86 HA -0.91 -0.02 0.39 -0.75 4.32 3.03 1wsjE1 LYS 86 HB2 -0.19 0.14 0.09 -0.04 1.87 1.87 1wsjE1 LYS 86 HB3 -0.32 -0.04 0.05 -0.04 1.79 1.44 1wsjE1 LYS 86 HG2 -0.19 -0.08 -0.02 -0.04 1.46 1.13 1wsjE1 LYS 86 HG3 -0.14 0.36 0.09 -0.04 1.46 1.72 1wsjE1 LYS 86 HD2 -0.15 -0.07 -0.19 -0.04 1.69 1.24 1wsjE1 LYS 86 HD3 -0.20 -0.02 -0.16 -0.04 1.68 1.26 1wsjE1 LYS 86 HE2 -0.08 0.00 -0.04 -0.04 2.99 2.83 1wsjE1 LYS 86 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.83 1wsjE1 ALA 87 H -0.10 0.42 -0.35 -0.55 8.40 7.82 1wsjE1 ALA 87 HA -0.10 0.06 0.59 -0.75 4.34 4.13 1wsjE1 ALA 87 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 1wsjE1 ARG 88 H -0.08 0.32 -0.40 -0.55 8.46 7.74 1wsjE1 ARG 88 HA -0.02 0.19 0.94 -0.75 4.34 4.69 1wsjE1 ARG 88 HB2 0.05 -0.05 0.24 -0.04 1.90 2.09 1wsjE1 ARG 88 HB3 0.02 0.03 0.28 -0.04 1.80 2.09 1wsjE1 ARG 88 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 1wsjE1 ARG 88 HG3 0.02 0.17 -0.11 -0.04 1.67 1.71 1wsjE1 ARG 88 HD2 0.03 0.10 -0.10 -0.04 3.22 3.21 1wsjE1 ARG 88 HD3 0.03 -0.14 -0.08 -0.04 3.22 2.99 1wsjE1 GLY 89 H -0.14 0.29 -0.23 -0.55 8.43 7.81 1wsjE1 GLY 89 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 1wsjE1 GLY 89 HA3 0.04 0.05 0.38 -0.51 4.01 3.97 1wsjE1 TRP 90 H -0.12 0.52 -0.20 -0.55 7.97 7.62 1wsjE1 TRP 90 HA -0.01 -0.06 0.20 -0.75 4.62 3.99 1wsjE1 TRP 90 HB2 -0.02 0.38 0.03 -0.04 3.23 3.59 1wsjE1 TRP 90 HB3 -0.08 -0.14 0.28 -0.04 3.23 3.25 1wsjE1 TRP 90 HD1 -0.07 -0.08 -0.08 -0.04 7.22 6.95 1wsjE1 TRP 90 HE1 0.15 -0.04 -0.13 -0.04 10.20 10.14 1wsjE1 TRP 90 HE3 0.02 0.11 -0.16 -0.04 7.59 7.51 1wsjE1 TRP 90 HZ2 0.10 -0.01 -0.06 -0.04 7.44 7.42 1wsjE1 TRP 90 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.09 1wsjE1 TRP 90 HH2 0.05 0.02 -0.04 -0.04 7.19 7.19 1wsjE1 LYS 91 H 0.05 0.30 -0.07 -0.55 8.42 8.15 1wsjE1 LYS 91 HA -0.03 0.08 0.79 -0.75 4.32 4.41 1wsjE1 LYS 91 HB2 0.02 0.18 0.03 -0.04 1.87 2.07 1wsjE1 LYS 91 HB3 0.00 -0.13 -0.14 -0.04 1.79 1.48 1wsjE1 LYS 91 HG2 0.08 0.06 -0.64 -0.04 1.46 0.92 1wsjE1 LYS 91 HG3 0.03 -0.02 -0.16 -0.04 1.46 1.26 1wsjE1 LYS 91 HD2 0.00 -0.06 -0.33 -0.04 1.69 1.26 1wsjE1 LYS 91 HD3 0.02 0.13 -0.05 -0.04 1.68 1.73 1wsjE1 LYS 91 HE2 0.07 0.11 -0.10 -0.04 2.99 3.04 1wsjE1 LYS 91 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 1wsjE1 THR 92 H -0.06 0.55 0.11 -0.55 8.28 8.34 1wsjE1 THR 92 HA 0.07 0.10 0.35 -0.75 4.39 4.16 1wsjE1 THR 92 HB -0.02 -0.10 0.18 -0.04 4.32 4.33 1wsjE1 THR 92 HG23 -0.11 0.07 -0.07 -0.04 1.22 1.07 1wsjE1 ALA 93 H -0.01 0.07 0.13 -0.55 8.40 8.04 1wsjE1 ALA 93 HA 0.00 0.24 0.56 -0.75 4.34 4.38 1wsjE1 ALA 93 HB3 -0.01 0.00 0.11 -0.04 1.41 1.46 1wsjE1 ASP 94 H -0.02 0.04 0.01 -0.55 8.40 7.88 1wsjE1 ASP 94 HA -0.01 0.17 0.40 -0.75 4.63 4.44 1wsjE1 ASP 94 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 1wsjE1 ASP 94 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 1wsjE1 LYS 95 H -0.01 0.27 -1.37 -0.55 8.42 6.76 1wsjE1 LYS 95 HA -0.01 0.12 0.09 -0.75 4.32 3.77 1wsjE1 LYS 95 HB2 -0.01 0.17 -0.09 -0.04 1.87 1.90 1wsjE1 LYS 95 HB3 -0.01 -0.03 0.15 -0.04 1.79 1.86 1wsjE1 LYS 95 HG2 -0.01 0.07 -0.15 -0.04 1.46 1.33 1wsjE1 LYS 95 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.30 1wsjE1 LYS 95 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1wsjE1 LYS 95 HD3 0.00 0.11 -0.01 -0.04 1.68 1.74 1wsjE1 LYS 95 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1wsjE1 LYS 95 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1wsjE1 LYS 96 H -0.03 -0.08 -0.26 -0.55 8.42 7.49 1wsjE1 LYS 96 HA -0.03 0.29 0.82 -0.75 4.32 4.64 1wsjE1 LYS 96 HB2 -0.04 0.02 -0.17 -0.04 1.87 1.65 1wsjE1 LYS 96 HB3 -0.06 -0.16 -0.06 -0.04 1.79 1.47 1wsjE1 LYS 96 HG2 -0.06 0.16 -0.05 -0.04 1.46 1.46 1wsjE1 LYS 96 HG3 -0.04 0.05 0.05 -0.04 1.46 1.48 1wsjE1 LYS 96 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.57 1wsjE1 LYS 96 HD3 -0.05 -0.08 -0.04 -0.04 1.68 1.46 1wsjE1 LYS 96 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1wsjE1 LYS 96 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1wsjE1 PRO 97 HA -0.06 0.20 0.55 -0.51 4.44 4.63 1wsjE1 PRO 97 HB2 -0.07 -0.06 -0.01 -0.04 2.28 2.10 1wsjE1 PRO 97 HB3 -0.06 0.07 0.08 -0.04 2.02 2.06 1wsjE1 PRO 97 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 1wsjE1 PRO 97 HG3 -0.03 0.11 0.04 -0.04 2.03 2.10 1wsjE1 PRO 97 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 1wsjE1 PRO 97 HD3 -0.04 0.23 0.22 -0.04 3.65 4.02 1wsjE1 VAL 98 H -0.15 0.46 0.19 -0.55 8.24 8.20 1wsjE1 VAL 98 HA -0.38 -0.01 0.42 -0.75 4.13 3.40 1wsjE1 VAL 98 HB -1.17 -0.00 -0.09 -0.04 2.12 0.81 1wsjE1 VAL 98 HG13 -0.80 0.01 -0.29 -0.04 0.97 -0.14 1wsjE1 VAL 98 HG23 -0.13 0.06 0.06 -0.04 0.95 0.89 1wsjE1 LYS 99 H -0.18 0.11 0.14 -0.55 8.42 7.93 1wsjE1 LYS 99 HA -0.04 0.06 0.40 -0.75 4.32 3.98 1wsjE1 LYS 99 HB2 0.12 -0.04 0.06 -0.04 1.87 1.96 1wsjE1 LYS 99 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1wsjE1 LYS 99 HG2 -0.04 0.10 0.05 -0.04 1.46 1.53 1wsjE1 LYS 99 HG3 -0.05 0.00 0.11 -0.04 1.46 1.48 1wsjE1 LYS 99 HD2 -0.01 0.05 0.02 -0.04 1.69 1.70 1wsjE1 LYS 99 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 1wsjE1 LYS 99 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1wsjE1 LYS 99 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 1wsjE1 ASN 100 H 0.01 0.21 0.19 -0.55 8.53 8.38 1wsjE1 ASN 100 HA 0.02 0.04 0.36 -0.75 4.76 4.44 1wsjE1 ASN 100 HB2 0.32 0.26 -0.08 -0.04 2.88 3.33 1wsjE1 ASN 100 HB3 0.02 -0.10 0.17 -0.04 2.79 2.84 1wsjE1 ASN 100 HD21 0.03 -0.04 -0.14 -0.04 7.03 6.84 1wsjE1 ASN 100 HD22 0.24 0.07 -0.23 -0.04 7.74 7.78 1wsjE1 VAL 101 H -0.02 0.40 -0.21 -0.55 8.24 7.86 1wsjE1 VAL 101 HA 0.08 0.04 0.27 -0.75 4.13 3.77 1wsjE1 VAL 101 HB -0.16 0.23 0.09 -0.04 2.12 2.24 1wsjE1 VAL 101 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.75 1wsjE1 VAL 101 HG23 -0.52 0.01 -0.01 -0.04 0.95 0.40 1wsjE1 ASP 102 H -0.05 0.03 -0.41 -0.55 8.40 7.42 1wsjE1 ASP 102 HA -0.12 0.16 0.41 -0.75 4.63 4.33 1wsjE1 ASP 102 HB2 -0.06 0.06 0.00 -0.04 2.71 2.67 1wsjE1 ASP 102 HB3 -0.07 0.06 0.05 -0.04 2.70 2.70 1wsjE1 LEU 103 H -0.03 0.21 -0.21 -0.55 8.37 7.79 1wsjE1 LEU 103 HA -0.08 0.14 0.55 -0.75 4.35 4.21 1wsjE1 LEU 103 HB2 -0.18 0.09 0.10 -0.04 1.64 1.61 1wsjE1 LEU 103 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.35 1wsjE1 LEU 103 HG -0.07 -0.06 -0.02 -0.04 1.64 1.45 1wsjE1 LEU 103 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 1wsjE1 LEU 103 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.66 1wsjE1 TRP 104 H 0.15 0.52 -0.04 -0.55 7.97 8.06 1wsjE1 TRP 104 HA 0.13 0.03 0.42 -0.75 4.62 4.45 1wsjE1 TRP 104 HB2 0.04 0.04 0.05 -0.04 3.23 3.32 1wsjE1 TRP 104 HB3 0.29 0.03 -0.07 -0.04 3.23 3.44 1wsjE1 TRP 104 HD1 -0.01 0.12 -0.36 -0.04 7.22 6.94 1wsjE1 TRP 104 HE1 0.33 -0.01 -0.11 -0.04 10.20 10.37 1wsjE1 TRP 104 HE3 0.22 0.02 -0.04 -0.04 7.59 7.74 1wsjE1 TRP 104 HZ2 -0.81 -0.04 -0.16 -0.04 7.44 6.39 1wsjE1 TRP 104 HZ3 -0.01 0.05 -0.10 -0.04 7.13 7.02 1wsjE1 TRP 104 HH2 -0.25 0.00 0.06 -0.04 7.19 6.97 1wsjE1 GLN 105 H 0.03 0.58 -0.21 -0.55 8.47 8.33 1wsjE1 GLN 105 HA 0.13 0.05 0.39 -0.75 4.36 4.17 1wsjE1 GLN 105 HB2 -0.21 0.09 0.09 -0.04 2.15 2.08 1wsjE1 GLN 105 HB3 -0.23 -0.01 -0.02 -0.04 2.02 1.73 1wsjE1 GLN 105 HG2 -1.15 -0.03 -0.01 -0.04 2.40 1.16 1wsjE1 GLN 105 HG3 -0.77 0.10 0.08 -0.04 2.39 1.75 1wsjE1 GLN 105 HE21 -0.83 0.02 -0.04 -0.04 6.97 6.08 1wsjE1 GLN 105 HE22 -2.74 -0.01 -0.04 -0.04 7.69 4.86 1wsjE1 ARG 106 H 0.00 0.22 -0.47 -0.55 8.46 7.67 1wsjE1 ARG 106 HA 0.01 0.10 0.45 -0.75 4.34 4.14 1wsjE1 ARG 106 HB2 -0.03 0.17 0.13 -0.04 1.90 2.12 1wsjE1 ARG 106 HB3 -0.03 0.00 0.05 -0.04 1.80 1.78 1wsjE1 ARG 106 HG2 -0.02 -0.00 -0.08 -0.04 1.67 1.53 1wsjE1 ARG 106 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1wsjE1 ARG 106 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1wsjE1 ARG 106 HD3 -0.05 -0.07 -0.06 -0.04 3.22 3.01 1wsjE1 LEU 107 H 0.07 0.42 -0.24 -0.55 8.37 8.07 1wsjE1 LEU 107 HA 0.06 0.05 0.42 -0.75 4.35 4.13 1wsjE1 LEU 107 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.63 1wsjE1 LEU 107 HB3 0.18 0.09 0.16 -0.04 1.64 2.02 1wsjE1 LEU 107 HG 0.30 0.03 -0.31 -0.04 1.64 1.62 1wsjE1 LEU 107 HD13 0.15 -0.01 -0.12 -0.04 0.93 0.91 1wsjE1 LEU 107 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.93 1wsjE1 ASP 108 H 0.24 0.65 -0.08 -0.55 8.40 8.66 1wsjE1 ASP 108 HA 0.24 -0.01 0.32 -0.75 4.63 4.42 1wsjE1 ASP 108 HB2 0.36 -0.02 0.07 -0.04 2.71 3.07 1wsjE1 ASP 108 HB3 0.27 0.09 0.12 -0.04 2.70 3.14 1wsjE1 ALA 109 H 0.11 0.38 -0.45 -0.55 8.40 7.90 1wsjE1 ALA 109 HA 0.08 0.03 0.38 -0.75 4.34 4.08 1wsjE1 ALA 109 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1wsjE1 ALA 110 H 0.06 0.34 -0.26 -0.55 8.40 8.00 1wsjE1 ALA 110 HA 0.03 0.06 0.33 -0.75 4.34 4.00 1wsjE1 ALA 110 HB3 0.03 0.00 0.07 -0.04 1.41 1.48 1wsjE1 LEU 111 H 0.12 0.63 -0.13 -0.55 8.37 8.44 1wsjE1 LEU 111 HA 0.10 -0.01 0.35 -0.75 4.35 4.03 1wsjE1 LEU 111 HB2 0.17 0.12 0.09 -0.04 1.64 1.98 1wsjE1 LEU 111 HB3 0.16 -0.04 -0.02 -0.04 1.64 1.70 1wsjE1 LEU 111 HG 0.20 0.11 -0.08 -0.04 1.64 1.84 1wsjE1 LEU 111 HD13 0.47 -0.04 -0.13 -0.04 0.93 1.19 1wsjE1 LEU 111 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 1wsjE1 GLY 112 H 0.08 0.41 -0.30 -0.55 8.43 8.07 1wsjE1 GLY 112 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1wsjE1 GLY 112 HA3 0.05 0.01 0.32 -0.51 4.01 3.88 1wsjE1 GLN 113 H -0.05 0.42 -0.69 -0.55 8.47 7.60 1wsjE1 GLN 113 HA -0.06 0.07 0.73 -0.75 4.36 4.35 1wsjE1 GLN 113 HB2 -0.42 0.21 0.04 -0.04 2.15 1.93 1wsjE1 GLN 113 HB3 -0.57 -0.09 0.07 -0.04 2.02 1.39 1wsjE1 GLN 113 HG2 -0.07 0.13 -0.07 -0.04 2.40 2.35 1wsjE1 GLN 113 HG3 -0.12 -0.03 -0.03 -0.04 2.39 2.17 1wsjE1 GLN 113 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 1wsjE1 GLN 113 HE22 -0.01 0.04 -0.13 -0.04 7.69 7.55 1wsjE1 HIS 114 H -0.01 0.57 -0.07 -0.55 8.41 8.36 1wsjE1 HIS 114 HA 0.05 0.08 0.90 -0.75 4.63 4.90 1wsjE1 HIS 114 HB2 -0.07 -0.04 -0.08 -0.04 3.26 3.03 1wsjE1 HIS 114 HB3 -0.06 0.25 0.16 -0.04 3.20 3.51 1wsjE1 HIS 114 HD2 -0.06 0.11 -0.10 -0.04 6.97 6.86 1wsjE1 HIS 114 HE1 -0.11 0.23 -0.08 -0.04 7.75 7.75 1wsjE1 GLN 115 H 0.09 0.58 0.31 -0.55 8.47 8.91 1wsjE1 GLN 115 HA 0.02 0.10 0.80 -0.75 4.36 4.53 1wsjE1 GLN 115 HB2 0.01 -0.04 0.23 -0.04 2.15 2.30 1wsjE1 GLN 115 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 1wsjE1 GLN 115 HG2 0.01 0.03 -0.00 -0.04 2.40 2.39 1wsjE1 GLN 115 HG3 0.01 0.01 -0.13 -0.04 2.39 2.24 1wsjE1 GLN 115 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.85 1wsjE1 GLN 115 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 1wsjE1 ILE 116 H -0.01 0.20 0.15 -0.55 8.25 8.04 1wsjE1 ILE 116 HA -0.18 0.25 1.08 -0.75 4.18 4.57 1wsjE1 ILE 116 HB -0.08 -0.01 0.03 -0.04 1.89 1.78 1wsjE1 ILE 116 HG12 -0.01 0.18 -0.23 -0.04 1.49 1.40 1wsjE1 ILE 116 HG13 -0.08 -0.04 -0.04 -0.04 1.21 1.00 1wsjE1 ILE 116 HG23 -0.77 -0.03 -0.14 -0.04 0.93 -0.05 1wsjE1 ILE 116 HD13 -0.16 0.02 -0.22 -0.04 0.88 0.48 1wsjE1 LYS 117 H -0.34 0.54 0.29 -0.55 8.42 8.36 1wsjE1 LYS 117 HA -0.07 0.09 0.77 -0.75 4.32 4.36 1wsjE1 LYS 117 HB2 -0.08 0.04 -0.09 -0.04 1.87 1.71 1wsjE1 LYS 117 HB3 -0.15 0.01 0.16 -0.04 1.79 1.77 1wsjE1 LYS 117 HG2 -0.10 -0.01 -0.16 -0.04 1.46 1.15 1wsjE1 LYS 117 HG3 -0.05 0.01 0.06 -0.04 1.46 1.44 1wsjE1 LYS 117 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1wsjE1 LYS 117 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1wsjE1 LYS 117 HE2 -0.07 0.02 -0.08 -0.04 2.99 2.83 1wsjE1 LYS 117 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1wsjE1 TRP 118 H 0.07 0.14 0.12 -0.55 7.97 7.76 1wsjE1 TRP 118 HA -0.45 0.16 0.79 -0.75 4.62 4.37 1wsjE1 TRP 118 HB2 -0.51 0.00 0.09 -0.04 3.23 2.77 1wsjE1 TRP 118 HB3 -1.76 -0.03 -0.02 -0.04 3.23 1.39 1wsjE1 TRP 118 HD1 -0.02 0.04 -0.04 -0.04 7.22 7.17 1wsjE1 TRP 118 HE1 0.06 0.06 -0.07 -0.04 10.20 10.21 1wsjE1 TRP 118 HE3 -0.62 0.05 -0.07 -0.04 7.59 6.91 1wsjE1 TRP 118 HZ2 0.11 0.04 -0.09 -0.04 7.44 7.45 1wsjE1 TRP 118 HZ3 0.04 -0.06 -0.14 -0.04 7.13 6.93 1wsjE1 TRP 118 HH2 0.07 -0.03 -0.10 -0.04 7.19 7.09 1wsjE1 GLU 119 H -0.39 0.69 0.33 -0.55 8.60 8.69 1wsjE1 GLU 119 HA -0.27 0.13 0.84 -0.75 4.29 4.24 1wsjE1 GLU 119 HB2 -0.15 0.05 -0.17 -0.04 2.09 1.77 1wsjE1 GLU 119 HB3 -0.15 -0.04 0.08 -0.04 1.99 1.83 1wsjE1 GLU 119 HG2 0.00 -0.04 -0.26 -0.04 2.34 2.00 1wsjE1 GLU 119 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.29 1wsjE1 TRP 120 H -0.26 0.18 0.09 -0.55 7.97 7.43 1wsjE1 TRP 120 HA 0.06 0.22 0.83 -0.75 4.62 4.97 1wsjE1 TRP 120 HB2 0.01 0.01 0.12 -0.04 3.23 3.32 1wsjE1 TRP 120 HB3 -0.00 0.00 0.06 -0.04 3.23 3.25 1wsjE1 TRP 120 HD1 0.00 0.03 0.02 -0.04 7.22 7.24 1wsjE1 TRP 120 HE1 -0.04 0.05 -0.03 -0.04 10.20 10.14 1wsjE1 TRP 120 HE3 0.02 0.09 -0.01 -0.04 7.59 7.66 1wsjE1 TRP 120 HZ2 -0.50 0.05 -0.03 -0.04 7.44 6.92 1wsjE1 TRP 120 HZ3 -0.21 -0.08 -0.16 -0.04 7.13 6.64 1wsjE1 TRP 120 HH2 -1.42 0.02 -0.11 -0.04 7.19 5.63 1wsjE1 VAL 121 H 0.17 0.38 0.23 -0.55 8.24 8.47 1wsjE1 VAL 121 HA 0.02 0.25 0.90 -0.75 4.13 4.54 1wsjE1 VAL 121 HB -0.95 0.07 -0.04 -0.04 2.12 1.16 1wsjE1 VAL 121 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.77 1wsjE1 VAL 121 HG23 -0.08 -0.03 -0.40 -0.04 0.95 0.40 1wsjE1 LYS 122 H -0.05 0.26 0.09 -0.55 8.42 8.17 1wsjE1 LYS 122 HA 0.03 0.11 1.01 -0.75 4.32 4.72 1wsjE1 LYS 122 HB2 0.07 0.03 -0.06 -0.04 1.87 1.87 1wsjE1 LYS 122 HB3 0.11 0.04 0.16 -0.04 1.79 2.06 1wsjE1 LYS 122 HG2 0.07 -0.03 -0.28 -0.04 1.46 1.18 1wsjE1 LYS 122 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 1wsjE1 LYS 122 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 1wsjE1 LYS 122 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1wsjE1 LYS 122 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1wsjE1 LYS 122 HE3 0.10 0.03 0.04 -0.04 2.99 3.12 1wsjE1 GLY 123 H 0.04 0.12 0.10 -0.55 8.43 8.14 1wsjE1 GLY 123 HA2 0.06 0.03 0.36 -0.51 4.01 3.95 1wsjE1 GLY 123 HA3 0.08 0.07 0.42 -0.51 4.01 4.06 1wsjE1 ALA 124 H 0.08 0.16 0.13 -0.55 8.40 8.21 1wsjE1 ALA 124 HA 0.14 0.13 0.43 -0.75 4.34 4.29 1wsjE1 ALA 124 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1wsjE1 ALA 125 H 0.13 0.04 -0.42 -0.55 8.40 7.61 1wsjE1 ALA 125 HA 0.03 -0.02 0.36 -0.75 4.34 3.96 1wsjE1 ALA 125 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 1wsjE1 GLY 126 H -0.04 0.13 0.27 -0.55 8.43 8.24 1wsjE1 GLY 126 HA2 -0.13 -0.01 0.34 -0.51 4.01 3.70 1wsjE1 GLY 126 HA3 -0.25 0.12 0.54 -0.51 4.01 3.92 1wsjE1 HIS 127 H -0.01 0.50 -0.25 -0.55 8.41 8.10 1wsjE1 HIS 127 HA -0.00 0.18 0.72 -0.75 4.63 4.77 1wsjE1 HIS 127 HB2 0.04 0.01 0.01 -0.04 3.26 3.28 1wsjE1 HIS 127 HB3 0.06 -0.18 0.04 -0.04 3.20 3.07 1wsjE1 HIS 127 HD2 0.11 -0.05 -0.04 -0.04 6.97 6.95 1wsjE1 HIS 127 HE1 0.06 0.01 0.00 -0.04 7.75 7.78 1wsjE1 PRO 128 HA -0.03 0.09 0.41 -0.51 4.44 4.40 1wsjE1 PRO 128 HB2 -0.10 0.04 0.01 -0.04 2.28 2.19 1wsjE1 PRO 128 HB3 -0.05 0.08 0.05 -0.04 2.02 2.05 1wsjE1 PRO 128 HG2 -0.06 0.11 0.01 -0.04 2.03 2.05 1wsjE1 PRO 128 HG3 -0.05 0.03 0.02 -0.04 2.03 2.00 1wsjE1 PRO 128 HD2 -0.08 0.11 0.06 -0.04 3.68 3.72 1wsjE1 PRO 128 HD3 -0.08 0.20 -0.48 -0.04 3.65 3.26 1wsjE1 GLU 129 H -0.25 0.19 -0.15 -0.55 8.60 7.84 1wsjE1 GLU 129 HA -0.21 0.13 0.40 -0.75 4.29 3.86 1wsjE1 GLU 129 HB2 -1.40 -0.01 0.02 -0.04 2.09 0.66 1wsjE1 GLU 129 HB3 -0.89 0.05 -0.04 -0.04 1.99 1.07 1wsjE1 GLU 129 HG2 -0.90 0.08 -0.05 -0.04 2.34 1.43 1wsjE1 GLU 129 HG3 -0.36 0.02 -0.04 -0.04 2.34 1.92 1wsjE1 ASN 130 H -0.05 0.15 -0.23 -0.55 8.53 7.86 1wsjE1 ASN 130 HA 0.11 0.07 0.34 -0.75 4.76 4.52 1wsjE1 ASN 130 HB2 0.11 0.14 0.01 -0.04 2.88 3.11 1wsjE1 ASN 130 HB3 0.10 -0.03 -0.04 -0.04 2.79 2.77 1wsjE1 ASN 130 HD21 0.20 0.10 -0.37 -0.04 7.03 6.91 1wsjE1 ASN 130 HD22 0.14 -0.06 0.05 -0.04 7.74 7.82 1wsjE1 GLU 131 H 0.03 0.43 -0.30 -0.55 8.60 8.21 1wsjE1 GLU 131 HA 0.04 -0.00 0.41 -0.75 4.29 3.99 1wsjE1 GLU 131 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1wsjE1 GLU 131 HB3 0.01 0.17 0.12 -0.04 1.99 2.24 1wsjE1 GLU 131 HG2 0.01 0.03 -0.16 -0.04 2.34 2.18 1wsjE1 GLU 131 HG3 0.03 -0.06 0.04 -0.04 2.34 2.30 1wsjE1 ARG 132 H -0.02 0.44 -0.22 -0.55 8.46 8.11 1wsjE1 ARG 132 HA 0.00 0.03 0.42 -0.75 4.34 4.03 1wsjE1 ARG 132 HB2 -0.04 0.14 0.16 -0.04 1.90 2.12 1wsjE1 ARG 132 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 1wsjE1 ARG 132 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 1wsjE1 ARG 132 HG3 -0.04 0.15 0.02 -0.04 1.67 1.76 1wsjE1 ARG 132 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 1wsjE1 ARG 132 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 1wsjE1 CYS 133 H 0.04 0.42 -0.34 -0.55 8.50 8.07 1wsjE1 CYS 133 HA 0.08 0.01 0.31 -0.75 4.58 4.21 1wsjE1 CYS 133 HB2 0.10 0.14 -0.02 -0.04 2.97 3.15 1wsjE1 CYS 133 HB3 0.12 0.02 -0.14 -0.04 2.97 2.94 1wsjE1 ASP 134 H 0.05 0.48 -0.26 -0.55 8.40 8.13 1wsjE1 ASP 134 HA 0.06 -0.02 0.30 -0.75 4.63 4.21 1wsjE1 ASP 134 HB2 0.05 -0.01 0.07 -0.04 2.71 2.78 1wsjE1 ASP 134 HB3 0.04 0.17 0.12 -0.04 2.70 2.98 1wsjE1 GLU 135 H 0.03 0.45 -0.30 -0.55 8.60 8.22 1wsjE1 GLU 135 HA 0.01 0.01 0.38 -0.75 4.29 3.94 1wsjE1 GLU 135 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 1wsjE1 GLU 135 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.87 1wsjE1 GLU 135 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1wsjE1 GLU 135 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1wsjE1 LEU 136 H 0.02 0.63 -0.09 -0.55 8.37 8.38 1wsjE1 LEU 136 HA -0.01 0.02 0.34 -0.75 4.35 3.95 1wsjE1 LEU 136 HB2 0.04 0.03 0.17 -0.04 1.64 1.84 1wsjE1 LEU 136 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 1wsjE1 LEU 136 HG 0.01 0.13 0.02 -0.04 1.64 1.75 1wsjE1 LEU 136 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1wsjE1 LEU 136 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1wsjE1 ALA 137 H 0.04 0.61 -0.38 -0.55 8.40 8.13 1wsjE1 ALA 137 HA -0.00 0.02 0.01 -0.75 4.34 3.60 1wsjE1 ALA 137 HB3 0.07 0.03 -0.15 -0.04 1.41 1.32 1wsjE1 ARG 138 H 0.02 0.63 -0.16 -0.55 8.46 8.39 1wsjE1 ARG 138 HA 0.01 -0.03 0.27 -0.75 4.34 3.83 1wsjE1 ARG 138 HB2 0.01 0.09 0.08 -0.04 1.90 2.04 1wsjE1 ARG 138 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1wsjE1 ARG 138 HG2 0.02 -0.11 -0.05 -0.04 1.67 1.49 1wsjE1 ARG 138 HG3 0.02 0.24 0.03 -0.04 1.67 1.93 1wsjE1 ARG 138 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1wsjE1 ARG 138 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 1wsjE1 ALA 139 H -0.01 0.53 -0.38 -0.55 8.40 8.00 1wsjE1 ALA 139 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1wsjE1 ALA 139 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1wsjE1 ALA 140 H -0.04 0.60 -0.13 -0.55 8.40 8.28 1wsjE1 ALA 140 HA -0.06 0.03 0.24 -0.75 4.34 3.79 1wsjE1 ALA 140 HB3 -0.12 -0.03 -0.21 -0.04 1.41 1.01 1wsjE1 ALA 141 H -0.02 0.42 -0.54 -0.55 8.40 7.72 1wsjE1 ALA 141 HA -0.00 0.02 0.11 -0.75 4.34 3.71 1wsjE1 ALA 141 HB3 0.00 0.02 -0.18 -0.04 1.41 1.22 1wsjE1 MET 142 H -0.02 0.36 -0.53 -0.55 8.47 7.73 1wsjE1 MET 142 HA -0.01 -0.02 0.40 -0.75 4.52 4.13 1wsjE1 MET 142 HB2 -0.02 0.19 0.21 -0.04 2.15 2.49 1wsjE1 MET 142 HB3 -0.02 -0.04 -0.04 -0.04 2.03 1.90 1wsjE1 MET 142 HG2 -0.01 -0.06 0.00 -0.04 2.63 2.52 1wsjE1 MET 142 HG3 -0.01 -0.03 0.04 -0.04 2.56 2.51 1wsjE1 MET 142 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1wsjE1 ASN 143 H -0.03 0.23 -0.24 -0.55 8.53 7.95 1wsjE1 ASN 143 HA -0.03 0.20 0.91 -0.75 4.76 5.09 1wsjE1 ASN 143 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.87 1wsjE1 ASN 143 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 1wsjE1 ASN 143 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1wsjE1 ASN 143 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 1wsjE1 PRO 144 HA -0.09 -0.08 0.40 -0.51 4.44 4.15 1wsjE1 PRO 144 HB2 -0.04 -0.14 -0.44 -0.04 2.28 1.63 1wsjE1 PRO 144 HB3 -0.02 0.03 -0.35 -0.04 2.02 1.63 1wsjE1 PRO 144 HG2 -0.02 -0.05 -0.05 -0.04 2.03 1.87 1wsjE1 PRO 144 HG3 -0.01 0.05 -0.05 -0.04 2.03 1.98 1wsjE1 PRO 144 HD2 -0.02 0.21 -0.23 -0.04 3.68 3.60 1wsjE1 PRO 144 HD3 -0.02 0.51 -0.43 -0.04 3.65 3.67 1wsjE1 THR 145 H -0.16 0.35 0.42 -0.55 8.28 8.34 1wsjE1 THR 145 HA -0.06 0.21 0.89 -0.75 4.39 4.67 1wsjE1 THR 145 HB -0.06 -0.04 0.20 -0.04 4.32 4.38 1wsjE1 THR 145 HG23 -0.06 0.05 -0.10 -0.04 1.22 1.06 1wsjE1 LEU 146 H -0.21 0.39 0.43 -0.55 8.37 8.43 1wsjE1 LEU 146 HA -0.08 0.26 1.06 -0.75 4.35 4.84 1wsjE1 LEU 146 HB2 -0.93 -0.02 -0.07 -0.04 1.64 0.58 1wsjE1 LEU 146 HB3 -0.17 -0.01 0.04 -0.04 1.64 1.47 1wsjE1 LEU 146 HG -0.26 -0.05 -0.18 -0.04 1.64 1.10 1wsjE1 LEU 146 HD13 -0.26 -0.00 -0.08 -0.04 0.93 0.55 1wsjE1 LEU 146 HD23 -0.06 0.08 -0.00 -0.04 0.89 0.86 1wsjE1 GLU 147 H 0.06 0.25 0.19 -0.55 8.60 8.56 1wsjE1 GLU 147 HA 0.12 0.04 0.88 -0.75 4.29 4.58 1wsjE1 GLU 147 HB2 0.05 0.08 0.01 -0.04 2.09 2.18 1wsjE1 GLU 147 HB3 0.07 0.02 0.16 -0.04 1.99 2.19 1wsjE1 GLU 147 HG2 0.07 -0.06 -0.33 -0.04 2.34 1.99 1wsjE1 GLU 147 HG3 0.06 0.01 -0.04 -0.04 2.34 2.33 1wsjE1 ASP 148 H 0.16 0.20 0.10 -0.55 8.40 8.32 1wsjE1 ASP 148 HA 0.06 0.11 0.61 -0.75 4.63 4.66 1wsjE1 ASP 148 HB2 -0.11 -0.01 0.06 -0.04 2.71 2.60 1wsjE1 ASP 148 HB3 0.02 0.30 0.35 -0.04 2.70 3.33 1wsjE1 THR 149 H 0.09 0.49 0.03 -0.55 8.28 8.34 1wsjE1 THR 149 HA 0.05 0.07 0.25 -0.75 4.39 4.01 1wsjE1 THR 149 HB 0.05 0.04 0.09 -0.04 4.32 4.46 1wsjE1 THR 149 HG23 0.04 0.01 0.03 -0.04 1.22 1.25 1wsjE1 GLY 150 H 0.02 -0.02 -0.43 -0.55 8.43 7.46 1wsjE1 GLY 150 HA2 -0.01 0.17 0.44 -0.51 4.01 4.10 1wsjE1 GLY 150 HA3 -0.01 -0.08 0.22 -0.51 4.01 3.63 1wsjE1 TYR 151 H 0.12 0.54 -0.17 -0.55 8.29 8.24 1wsjE1 TYR 151 HA -0.04 -0.09 0.51 -0.75 4.56 4.20 1wsjE1 TYR 151 HB2 -0.04 -0.15 0.14 -0.04 3.06 2.97 1wsjE1 TYR 151 HB3 -0.02 0.18 0.17 -0.04 2.98 3.27 1wsjE1 TYR 151 HD2 -0.02 -0.05 -0.09 -0.04 7.15 6.94 1wsjE1 TYR 151 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.63 1wsjE1 GLN 152 H -0.43 0.10 0.27 -0.55 8.47 7.85 1wsjE1 GLN 152 HA -0.31 0.21 0.85 -0.75 4.36 4.36 1wsjE1 GLN 152 HB2 -0.17 -0.05 0.04 -0.04 2.15 1.92 1wsjE1 GLN 152 HB3 -0.15 -0.06 0.08 -0.04 2.02 1.85 1wsjE1 GLN 152 HG2 -0.09 0.08 -0.15 -0.04 2.40 2.20 1wsjE1 GLN 152 HG3 -0.10 0.16 -0.36 -0.04 2.39 2.04 1wsjE1 GLN 152 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 1wsjE1 GLN 152 HE22 -0.06 0.05 -0.01 -0.04 7.69 7.63 1wsjE1 VAL 153 H -0.19 0.14 0.05 -0.55 8.24 7.69 1wsjE1 VAL 153 HA -0.18 0.19 0.66 -0.75 4.13 4.05 1wsjE1 VAL 153 HB -0.07 0.03 0.03 -0.04 2.12 2.07 1wsjE1 VAL 153 HG13 -0.02 0.01 0.04 -0.04 0.97 0.95 1wsjE1 VAL 153 HG23 -0.14 0.01 -0.26 -0.04 0.95 0.51