============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 10 1.040 71.553 35.706 -10.750 -99.200 -91.000 TRP6 10 1.020 73.194 34.002 -10.916 -99.200 -91.000 PHE 29 1.000 72.954 40.259 -2.884 -99.200 -91.000 TYR 33 0.840 62.568 36.378 -6.310 -99.200 -91.000 HIS 54 0.900 80.832 34.614 3.576 -99.200 -91.000 PHE 62 1.000 73.233 32.972 -2.763 -99.200 -91.000 PHE 64 1.000 67.762 36.315 -2.704 -99.200 -91.000 HIS 67 0.900 58.378 45.237 1.543 -99.200 -91.000 TRP 68 1.040 57.355 38.074 -0.955 -99.200 -91.000 TRP6 68 1.020 58.275 37.663 -3.074 -99.200 -91.000 PHE 70 1.000 53.093 39.899 -4.657 -99.200 -91.000 PHE 77 1.000 64.168 33.100 -2.324 -99.200 -91.000 PHE 82 1.000 77.654 24.483 -4.751 -99.200 -91.000 TRP 95 1.040 61.891 28.784 -1.331 -99.200 -91.000 TRP6 95 1.020 59.732 28.470 -0.407 -99.200 -91.000 TRP 108 1.040 49.907 26.674 14.659 -99.200 -91.000 TRP6 108 1.020 49.418 25.134 12.935 -99.200 -91.000 PHE 118 1.000 67.022 31.872 -7.510 -99.200 -91.000 HIS 122 0.900 70.665 30.217 -21.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbiA1 ALA 1 HA -0.01 -0.12 0.21 -0.75 4.34 3.67 1wbiA1 ALA 1 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.34 1wbiA1 ARG 2 H -0.00 0.04 0.09 -0.55 8.46 8.04 1wbiA1 ARG 2 HA 0.01 0.07 0.59 -0.75 4.34 4.26 1wbiA1 ARG 2 HB2 0.01 -0.08 0.08 -0.04 1.90 1.87 1wbiA1 ARG 2 HB3 0.02 0.27 -0.11 -0.04 1.80 1.94 1wbiA1 ARG 2 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1wbiA1 ARG 2 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 1wbiA1 ARG 2 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 1wbiA1 ARG 2 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1wbiA1 LYS 3 H 0.02 0.09 0.16 -0.55 8.42 8.14 1wbiA1 LYS 3 HA 0.03 0.05 0.55 -0.75 4.32 4.20 1wbiA1 LYS 3 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1wbiA1 LYS 3 HB3 0.06 0.00 -0.02 -0.04 1.79 1.79 1wbiA1 LYS 3 HG2 0.02 -0.01 0.11 -0.04 1.46 1.54 1wbiA1 LYS 3 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1wbiA1 LYS 3 HD2 0.03 0.04 0.07 -0.04 1.69 1.80 1wbiA1 LYS 3 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1wbiA1 LYS 3 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1wbiA1 LYS 3 HE3 0.02 -0.08 0.08 -0.04 2.99 2.97 1wbiA1 CYS 4 H 0.11 0.10 0.09 -0.55 8.50 8.25 1wbiA1 CYS 4 HA 0.11 -0.03 0.13 -0.75 4.58 4.03 1wbiA1 CYS 4 HB2 0.03 0.29 -0.15 -0.04 2.97 3.10 1wbiA1 CYS 4 HB3 0.01 -0.04 0.12 -0.04 2.97 3.01 1wbiA1 SER 5 H 0.03 0.38 -0.56 -0.55 8.46 7.78 1wbiA1 SER 5 HA -0.03 0.08 0.70 -0.75 4.49 4.49 1wbiA1 SER 5 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 1wbiA1 SER 5 HB3 0.00 0.13 0.10 -0.04 3.93 4.12 1wbiA1 LEU 6 H -0.19 0.13 -0.03 -0.55 8.37 7.73 1wbiA1 LEU 6 HA -0.02 0.10 0.19 -0.75 4.35 3.86 1wbiA1 LEU 6 HB2 -0.83 0.00 -0.11 -0.04 1.64 0.66 1wbiA1 LEU 6 HB3 -0.83 0.00 -0.16 -0.04 1.64 0.61 1wbiA1 LEU 6 HG -0.45 0.00 -0.15 -0.04 1.64 1.00 1wbiA1 LEU 6 HD13 -0.90 0.00 -0.22 -0.04 0.93 -0.23 1wbiA1 LEU 6 HD23 -0.99 -0.00 -0.27 -0.04 0.89 -0.41 1wbiA1 THR 7 H -0.09 -0.08 -0.33 -0.55 8.28 7.23 1wbiA1 THR 7 HA -0.05 0.18 0.27 -0.75 4.39 4.03 1wbiA1 THR 7 HB -0.03 -0.02 -0.05 -0.04 4.32 4.17 1wbiA1 THR 7 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.92 1wbiA1 GLY 8 H -0.03 0.53 0.40 -0.55 8.43 8.78 1wbiA1 GLY 8 HA2 -0.12 -0.04 0.36 -0.51 4.01 3.70 1wbiA1 GLY 8 HA3 -0.23 0.23 0.92 -0.51 4.01 4.41 1wbiA1 GLU 9 H -0.43 0.22 0.23 -0.55 8.60 8.08 1wbiA1 GLU 9 HA -0.08 0.31 1.05 -0.75 4.29 4.81 1wbiA1 GLU 9 HB2 -0.20 -0.00 0.15 -0.04 2.09 2.00 1wbiA1 GLU 9 HB3 -0.12 0.01 0.01 -0.04 1.99 1.85 1wbiA1 GLU 9 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.21 1wbiA1 GLU 9 HG3 -0.06 0.03 -0.03 -0.04 2.34 2.23 1wbiA1 TRP 10 H 0.11 0.61 0.42 -0.55 7.97 8.56 1wbiA1 TRP 10 HA -0.02 0.23 1.00 -0.75 4.62 5.08 1wbiA1 TRP 10 HB2 -0.04 -0.09 -0.04 -0.04 3.23 3.03 1wbiA1 TRP 10 HB3 0.14 0.01 -0.15 -0.04 3.23 3.19 1wbiA1 TRP 10 HD1 -0.22 0.05 -0.30 -0.04 7.22 6.71 1wbiA1 TRP 10 HE1 -0.27 0.65 -0.28 -0.04 10.20 10.26 1wbiA1 TRP 10 HE3 0.05 -0.03 -0.63 -0.04 7.59 6.94 1wbiA1 TRP 10 HZ2 -0.19 0.21 -0.20 -0.04 7.44 7.22 1wbiA1 TRP 10 HZ3 0.00 -0.01 -0.27 -0.04 7.13 6.81 1wbiA1 TRP 10 HH2 -0.08 -0.05 -0.15 -0.04 7.19 6.86 1wbiA1 ASP 11 H 0.20 0.63 0.33 -0.55 8.40 9.02 1wbiA1 ASP 11 HA 0.08 0.27 0.96 -0.75 4.63 5.19 1wbiA1 ASP 11 HB2 0.07 -0.04 0.06 -0.04 2.71 2.75 1wbiA1 ASP 11 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 1wbiA1 ASN 12 H -0.04 0.52 0.21 -0.55 8.53 8.67 1wbiA1 ASN 12 HA -0.17 0.41 0.98 -0.75 4.76 5.22 1wbiA1 ASN 12 HB2 -0.69 -0.01 0.07 -0.04 2.88 2.21 1wbiA1 ASN 12 HB3 -1.62 0.05 -0.20 -0.04 2.79 0.97 1wbiA1 ASN 12 HD21 0.16 -0.02 -0.12 -0.04 7.03 7.01 1wbiA1 ASN 12 HD22 -0.40 0.08 -0.19 -0.04 7.74 7.19 1wbiA1 ASP 13 H -0.10 0.24 0.26 -0.55 8.40 8.25 1wbiA1 ASP 13 HA 0.01 0.15 0.38 -0.75 4.63 4.42 1wbiA1 ASP 13 HB2 0.04 0.00 0.18 -0.04 2.71 2.89 1wbiA1 ASP 13 HB3 0.03 0.00 0.17 -0.04 2.70 2.86 1wbiA1 LEU 14 H -0.00 -0.01 -0.29 -0.55 8.37 7.52 1wbiA1 LEU 14 HA 0.04 0.29 0.92 -0.75 4.35 4.84 1wbiA1 LEU 14 HB2 0.06 -0.10 0.03 -0.04 1.64 1.59 1wbiA1 LEU 14 HB3 0.05 0.02 0.12 -0.04 1.64 1.79 1wbiA1 LEU 14 HG 0.11 -0.06 -0.09 -0.04 1.64 1.56 1wbiA1 LEU 14 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.99 1wbiA1 LEU 14 HD23 0.09 0.04 0.02 -0.04 0.89 0.99 1wbiA1 GLY 15 H 0.00 0.49 -0.10 -0.55 8.43 8.28 1wbiA1 GLY 15 HA2 0.01 0.07 0.35 -0.51 4.01 3.94 1wbiA1 GLY 15 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 1wbiA1 SER 16 H 0.01 -0.13 -0.21 -0.55 8.46 7.59 1wbiA1 SER 16 HA 0.02 0.28 0.63 -0.75 4.49 4.67 1wbiA1 SER 16 HB2 0.06 -0.08 -0.03 -0.04 3.95 3.86 1wbiA1 SER 16 HB3 0.01 0.14 0.02 -0.04 3.93 4.06 1wbiA1 ILE 17 H -0.11 0.62 0.33 -0.55 8.25 8.54 1wbiA1 ILE 17 HA -0.00 0.33 1.01 -0.75 4.18 4.76 1wbiA1 ILE 17 HB -0.03 -0.06 0.09 -0.04 1.89 1.85 1wbiA1 ILE 17 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 1wbiA1 ILE 17 HG13 -0.01 0.03 -0.57 -0.04 1.21 0.63 1wbiA1 ILE 17 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1wbiA1 ILE 17 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1wbiA1 MET 18 H 0.03 0.61 0.35 -0.55 8.47 8.92 1wbiA1 MET 18 HA -0.14 0.24 0.74 -0.75 4.52 4.61 1wbiA1 MET 18 HB2 -0.15 0.05 -0.05 -0.04 2.15 1.96 1wbiA1 MET 18 HB3 -0.43 -0.07 -0.05 -0.04 2.03 1.45 1wbiA1 MET 18 HG2 0.02 -0.03 -0.12 -0.04 2.63 2.46 1wbiA1 MET 18 HG3 -0.03 0.05 -0.23 -0.04 2.56 2.31 1wbiA1 MET 18 HE3 -1.05 0.01 -0.26 -0.04 2.10 0.75 1wbiA1 THR 19 H -0.03 0.57 0.34 -0.55 8.28 8.61 1wbiA1 THR 19 HA 0.01 0.36 0.97 -0.75 4.39 4.97 1wbiA1 THR 19 HB -0.02 -0.01 -0.04 -0.04 4.32 4.21 1wbiA1 THR 19 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.23 1wbiA1 ILE 20 H 0.01 0.74 0.37 -0.55 8.25 8.82 1wbiA1 ILE 20 HA -0.02 0.14 1.07 -0.75 4.18 4.61 1wbiA1 ILE 20 HB -0.06 0.26 -0.03 -0.04 1.89 2.02 1wbiA1 ILE 20 HG12 -0.16 -0.04 -0.32 -0.04 1.49 0.93 1wbiA1 ILE 20 HG13 -0.14 -0.12 -0.55 -0.04 1.21 0.35 1wbiA1 ILE 20 HG23 -0.27 0.04 -0.33 -0.04 0.93 0.32 1wbiA1 ILE 20 HD13 -0.68 0.01 -0.29 -0.04 0.88 -0.11 1wbiA1 GLY 21 H 0.03 0.53 0.27 -0.55 8.43 8.71 1wbiA1 GLY 21 HA2 -0.01 0.10 0.50 -0.51 4.01 4.09 1wbiA1 GLY 21 HA3 0.01 -0.03 0.39 -0.51 4.01 3.87 1wbiA1 ALA 22 H 0.01 0.06 0.15 -0.55 8.40 8.08 1wbiA1 ALA 22 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1wbiA1 ALA 22 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1wbiA1 VAL 23 H 0.01 0.14 0.19 -0.55 8.24 8.03 1wbiA1 VAL 23 HA 0.12 0.28 0.74 -0.75 4.13 4.52 1wbiA1 VAL 23 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 1wbiA1 VAL 23 HG13 0.11 0.07 -0.22 -0.04 0.97 0.89 1wbiA1 VAL 23 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 1wbiA1 ASN 24 H 0.06 0.58 0.23 -0.55 8.53 8.86 1wbiA1 ASN 24 HA 0.02 0.17 0.40 -0.75 4.76 4.59 1wbiA1 ASN 24 HB2 0.01 -0.07 0.20 -0.04 2.88 2.98 1wbiA1 ASN 24 HB3 0.01 0.11 0.08 -0.04 2.79 2.96 1wbiA1 ASN 24 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 1wbiA1 ASN 24 HD22 -0.00 0.07 0.04 -0.04 7.74 7.80 1wbiA1 ASP 25 H 0.01 0.14 0.19 -0.55 8.40 8.19 1wbiA1 ASP 25 HA 0.01 0.19 0.45 -0.75 4.63 4.53 1wbiA1 ASP 25 HB2 0.00 -0.04 0.17 -0.04 2.71 2.80 1wbiA1 ASP 25 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 1wbiA1 ASN 26 H 0.00 -0.02 -0.19 -0.55 8.53 7.78 1wbiA1 ASN 26 HA -0.01 0.20 0.65 -0.75 4.76 4.85 1wbiA1 ASN 26 HB2 -0.01 -0.07 0.07 -0.04 2.88 2.83 1wbiA1 ASN 26 HB3 -0.02 0.06 0.15 -0.04 2.79 2.94 1wbiA1 ASN 26 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.95 1wbiA1 ASN 26 HD22 -0.01 0.10 -0.05 -0.04 7.74 7.74 1wbiA1 GLY 27 H 0.02 0.44 -0.47 -0.55 8.43 7.88 1wbiA1 GLY 27 HA2 0.07 0.07 0.26 -0.51 4.01 3.90 1wbiA1 GLY 27 HA3 0.03 0.37 0.73 -0.51 4.01 4.63 1wbiA1 GLU 28 H 0.02 -0.12 -0.18 -0.55 8.60 7.77 1wbiA1 GLU 28 HA -0.11 0.35 0.83 -0.75 4.29 4.60 1wbiA1 GLU 28 HB2 -0.03 -0.13 0.08 -0.04 2.09 1.97 1wbiA1 GLU 28 HB3 -0.09 0.08 0.10 -0.04 1.99 2.03 1wbiA1 GLU 28 HG2 -0.08 0.00 -0.02 -0.04 2.34 2.20 1wbiA1 GLU 28 HG3 -0.04 0.00 -0.11 -0.04 2.34 2.15 1wbiA1 PHE 29 H -0.48 0.62 0.43 -0.55 8.34 8.35 1wbiA1 PHE 29 HA -0.03 0.16 0.70 -0.75 4.62 4.69 1wbiA1 PHE 29 HB2 -0.06 0.06 -0.08 -0.04 3.15 3.03 1wbiA1 PHE 29 HB3 -0.04 0.03 -0.25 -0.04 3.06 2.76 1wbiA1 PHE 29 HD2 -0.09 0.10 -0.39 -0.04 7.28 6.86 1wbiA1 PHE 29 HE2 -0.15 -0.02 -0.40 -0.04 7.38 6.77 1wbiA1 PHE 29 HZ 0.14 0.05 -0.30 -0.04 7.32 7.17 1wbiA1 ASP 30 H 0.12 0.21 0.22 -0.55 8.40 8.40 1wbiA1 ASP 30 HA -0.01 0.28 0.93 -0.75 4.63 5.07 1wbiA1 ASP 30 HB2 -0.01 0.09 0.30 -0.04 2.71 3.04 1wbiA1 ASP 30 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1wbiA1 GLY 31 H 0.00 0.53 0.41 -0.55 8.43 8.83 1wbiA1 GLY 31 HA2 0.01 0.01 0.46 -0.51 4.01 3.97 1wbiA1 GLY 31 HA3 -0.01 0.17 0.63 -0.51 4.01 4.29 1wbiA1 THR 32 H -0.01 0.62 0.39 -0.55 8.28 8.74 1wbiA1 THR 32 HA 0.04 0.22 1.01 -0.75 4.39 4.91 1wbiA1 THR 32 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 1wbiA1 THR 32 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 1wbiA1 TYR 33 H 0.16 0.90 0.40 -0.55 8.29 9.19 1wbiA1 TYR 33 HA 0.05 0.20 1.02 -0.75 4.56 5.08 1wbiA1 TYR 33 HB2 -0.07 -0.01 -0.08 -0.04 3.06 2.86 1wbiA1 TYR 33 HB3 0.02 -0.02 0.02 -0.04 2.98 2.96 1wbiA1 TYR 33 HD2 0.19 -0.04 -0.30 -0.04 7.15 6.95 1wbiA1 TYR 33 HE2 0.16 -0.05 -0.22 -0.04 6.85 6.70 1wbiA1 ILE 34 H -0.13 0.92 0.28 -0.55 8.25 8.77 1wbiA1 ILE 34 HA 0.23 0.14 0.88 -0.75 4.18 4.68 1wbiA1 ILE 34 HB 0.01 -0.03 0.20 -0.04 1.89 2.03 1wbiA1 ILE 34 HG12 0.07 -0.01 -0.13 -0.04 1.49 1.38 1wbiA1 ILE 34 HG13 0.04 -0.07 -0.36 -0.04 1.21 0.78 1wbiA1 ILE 34 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 1wbiA1 ILE 34 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1wbiA1 THR 35 H 0.48 0.19 -0.02 -0.55 8.28 8.39 1wbiA1 THR 35 HA 0.32 -0.02 0.62 -0.75 4.39 4.56 1wbiA1 THR 35 HB 0.49 -0.03 0.03 -0.04 4.32 4.77 1wbiA1 THR 35 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1wbiA1 ALA 36 H 0.09 0.03 0.06 -0.55 8.40 8.04 1wbiA1 ALA 36 HA 0.01 0.19 0.64 -0.75 4.34 4.43 1wbiA1 ALA 36 HB3 0.02 0.06 -0.12 -0.04 1.41 1.33 1wbiA1 VAL 37 H 0.00 0.07 -0.08 -0.55 8.24 7.69 1wbiA1 VAL 37 HA -0.04 0.22 0.80 -0.75 4.13 4.36 1wbiA1 VAL 37 HB -0.03 0.02 0.03 -0.04 2.12 2.10 1wbiA1 VAL 37 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 1wbiA1 VAL 37 HG23 -0.03 -0.03 -0.12 -0.04 0.95 0.73 1wbiA1 ALA 38 H -0.06 0.39 0.13 -0.55 8.40 8.31 1wbiA1 ALA 38 HA -0.18 0.07 0.39 -0.75 4.34 3.86 1wbiA1 ALA 38 HB3 -0.02 0.02 -0.27 -0.04 1.41 1.10 1wbiA1 ASP 39 H -0.11 0.14 0.05 -0.55 8.40 7.94 1wbiA1 ASP 39 HA -0.04 0.12 0.57 -0.75 4.63 4.53 1wbiA1 ASP 39 HB2 -0.06 -0.05 0.10 -0.04 2.71 2.66 1wbiA1 ASP 39 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.67 1wbiA1 ASN 40 H 0.01 0.06 -0.30 -0.55 8.53 7.76 1wbiA1 ASN 40 HA -0.02 0.24 0.75 -0.75 4.76 4.98 1wbiA1 ASN 40 HB2 0.05 0.01 0.12 -0.04 2.88 3.02 1wbiA1 ASN 40 HB3 0.01 -0.00 0.08 -0.04 2.79 2.84 1wbiA1 ASN 40 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.93 1wbiA1 ASN 40 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.57 1wbiA1 PRO 41 HA -0.12 0.04 0.21 -0.51 4.44 4.06 1wbiA1 PRO 41 HB2 -0.05 0.07 -0.05 -0.04 2.28 2.21 1wbiA1 PRO 41 HB3 -0.06 0.05 0.04 -0.04 2.02 2.01 1wbiA1 PRO 41 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1wbiA1 PRO 41 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 1wbiA1 PRO 41 HD2 -0.03 0.11 0.10 -0.04 3.68 3.82 1wbiA1 PRO 41 HD3 -0.03 0.33 -0.47 -0.04 3.65 3.44 1wbiA1 GLY 42 H -0.05 0.09 -0.29 -0.55 8.43 7.63 1wbiA1 GLY 42 HA2 -0.06 0.11 0.46 -0.51 4.01 4.01 1wbiA1 GLY 42 HA3 -0.04 0.00 0.25 -0.51 4.01 3.71 1wbiA1 ASN 43 H -0.10 0.34 -0.36 -0.55 8.53 7.86 1wbiA1 ASN 43 HA -0.07 0.16 0.70 -0.75 4.76 4.81 1wbiA1 ASN 43 HB2 0.04 0.09 0.06 -0.04 2.88 3.03 1wbiA1 ASN 43 HB3 0.10 0.02 0.13 -0.04 2.79 3.00 1wbiA1 ASN 43 HD21 0.04 -0.05 0.01 -0.04 7.03 6.99 1wbiA1 ASN 43 HD22 0.09 0.03 0.06 -0.04 7.74 7.88 1wbiA1 ILE 44 H -0.34 0.28 -0.34 -0.55 8.25 7.31 1wbiA1 ILE 44 HA -1.87 -0.09 0.18 -0.75 4.18 1.65 1wbiA1 ILE 44 HB -0.25 0.08 0.03 -0.04 1.89 1.71 1wbiA1 ILE 44 HG12 -0.48 -0.08 -0.16 -0.04 1.49 0.73 1wbiA1 ILE 44 HG13 -0.39 -0.07 -0.05 -0.04 1.21 0.66 1wbiA1 ILE 44 HG23 -0.16 0.03 -0.17 -0.04 0.93 0.59 1wbiA1 ILE 44 HD13 -0.12 0.01 -0.33 -0.04 0.88 0.40 1wbiA1 THR 45 H -0.37 0.20 0.25 -0.55 8.28 7.81 1wbiA1 THR 45 HA -0.01 0.10 0.46 -0.75 4.39 4.19 1wbiA1 THR 45 HB 0.03 0.12 0.01 -0.04 4.32 4.44 1wbiA1 THR 45 HG23 0.27 0.06 -0.12 -0.04 1.22 1.40 1wbiA1 LEU 46 H 0.10 0.09 0.14 -0.55 8.37 8.15 1wbiA1 LEU 46 HA 0.21 0.17 0.55 -0.75 4.35 4.52 1wbiA1 LEU 46 HB2 0.10 -0.01 0.05 -0.04 1.64 1.73 1wbiA1 LEU 46 HB3 0.08 -0.01 0.10 -0.04 1.64 1.77 1wbiA1 LEU 46 HG 0.09 -0.04 0.10 -0.04 1.64 1.75 1wbiA1 LEU 46 HD13 0.07 0.01 -0.22 -0.04 0.93 0.75 1wbiA1 LEU 46 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 1wbiA1 SER 47 H 0.21 0.43 0.41 -0.55 8.46 8.97 1wbiA1 SER 47 HA 0.16 0.19 0.96 -0.75 4.49 5.05 1wbiA1 SER 47 HB2 0.15 -0.07 0.08 -0.04 3.95 4.08 1wbiA1 SER 47 HB3 0.01 0.37 0.13 -0.04 3.93 4.40 1wbiA1 PRO 48 HA 0.00 0.20 0.79 -0.51 4.44 4.92 1wbiA1 PRO 48 HB2 -0.05 0.03 0.08 -0.04 2.28 2.29 1wbiA1 PRO 48 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 1wbiA1 PRO 48 HG2 -0.04 -0.02 0.21 -0.04 2.03 2.13 1wbiA1 PRO 48 HG3 -0.07 0.03 0.14 -0.04 2.03 2.09 1wbiA1 PRO 48 HD2 0.12 0.44 0.41 -0.04 3.68 4.61 1wbiA1 PRO 48 HD3 0.08 0.12 0.28 -0.04 3.65 4.08 1wbiA1 LEU 49 H -0.02 0.57 0.37 -0.55 8.37 8.75 1wbiA1 LEU 49 HA -0.04 0.35 1.03 -0.75 4.35 4.93 1wbiA1 LEU 49 HB2 0.06 0.05 -0.03 -0.04 1.64 1.69 1wbiA1 LEU 49 HB3 -0.02 -0.05 -0.16 -0.04 1.64 1.38 1wbiA1 LEU 49 HG -0.04 -0.09 -0.22 -0.04 1.64 1.26 1wbiA1 LEU 49 HD13 -0.10 0.01 -0.53 -0.04 0.93 0.28 1wbiA1 LEU 49 HD23 -0.17 0.00 -0.38 -0.04 0.89 0.29 1wbiA1 LEU 50 H 0.00 0.52 0.36 -0.55 8.37 8.71 1wbiA1 LEU 50 HA -0.16 0.23 0.99 -0.75 4.35 4.66 1wbiA1 LEU 50 HB2 -0.07 -0.00 -0.17 -0.04 1.64 1.36 1wbiA1 LEU 50 HB3 -0.08 -0.05 0.14 -0.04 1.64 1.61 1wbiA1 LEU 50 HG -0.14 0.01 -0.02 -0.04 1.64 1.46 1wbiA1 LEU 50 HD13 -0.10 0.06 0.10 -0.04 0.93 0.94 1wbiA1 LEU 50 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1wbiA1 GLY 51 H -0.74 0.68 0.42 -0.55 8.43 8.24 1wbiA1 GLY 51 HA2 -0.22 0.04 0.72 -0.51 4.01 4.05 1wbiA1 GLY 51 HA3 -0.46 0.16 0.58 -0.51 4.01 3.78 1wbiA1 ILE 52 H -0.07 0.52 0.38 -0.55 8.25 8.53 1wbiA1 ILE 52 HA -0.10 0.29 0.92 -0.75 4.18 4.53 1wbiA1 ILE 52 HB -0.03 -0.07 0.03 -0.04 1.89 1.78 1wbiA1 ILE 52 HG12 -0.12 0.04 -0.21 -0.04 1.49 1.16 1wbiA1 ILE 52 HG13 -0.12 -0.12 -0.34 -0.04 1.21 0.59 1wbiA1 ILE 52 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 1wbiA1 ILE 52 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.71 1wbiA1 GLN 53 H 0.23 0.68 0.33 -0.55 8.47 9.17 1wbiA1 GLN 53 HA 0.27 0.12 1.09 -0.75 4.36 5.08 1wbiA1 GLN 53 HB2 0.18 0.16 0.10 -0.04 2.15 2.55 1wbiA1 GLN 53 HB3 0.23 -0.11 -0.01 -0.04 2.02 2.10 1wbiA1 GLN 53 HG2 0.17 -0.01 0.03 -0.04 2.40 2.55 1wbiA1 GLN 53 HG3 0.10 -0.02 -0.33 -0.04 2.39 2.09 1wbiA1 GLN 53 HE21 -0.02 0.33 0.17 -0.04 6.97 7.42 1wbiA1 GLN 53 HE22 0.05 0.40 0.07 -0.04 7.69 8.18 1wbiA1 HIS 54 H 0.26 0.59 0.31 -0.55 8.41 9.03 1wbiA1 HIS 54 HA 0.05 0.05 0.76 -0.75 4.63 4.73 1wbiA1 HIS 54 HB2 0.04 0.03 0.25 -0.04 3.26 3.54 1wbiA1 HIS 54 HB3 0.03 -0.15 0.09 -0.04 3.20 3.13 1wbiA1 HIS 54 HD2 0.03 0.10 -0.02 -0.04 6.97 7.03 1wbiA1 HIS 54 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1wbiA1 LYS 55 H 0.09 0.03 0.19 -0.55 8.42 8.18 1wbiA1 LYS 55 HA 0.06 0.31 0.77 -0.75 4.32 4.70 1wbiA1 LYS 55 HB2 0.04 -0.06 0.09 -0.04 1.87 1.89 1wbiA1 LYS 55 HB3 0.03 0.03 -0.01 -0.04 1.79 1.81 1wbiA1 LYS 55 HG2 0.04 0.05 -0.24 -0.04 1.46 1.28 1wbiA1 LYS 55 HG3 0.02 0.05 -0.08 -0.04 1.46 1.41 1wbiA1 LYS 55 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 1wbiA1 LYS 55 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 1wbiA1 LYS 55 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1wbiA1 LYS 55 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1wbiA1 ARG 56 H 0.08 -0.05 0.11 -0.55 8.46 8.05 1wbiA1 ARG 56 HA 0.03 0.19 0.50 -0.75 4.34 4.30 1wbiA1 ARG 56 HB2 0.05 -0.07 0.11 -0.04 1.90 1.94 1wbiA1 ARG 56 HB3 0.03 0.01 -0.02 -0.04 1.80 1.78 1wbiA1 ARG 56 HG2 0.03 0.06 0.01 -0.04 1.67 1.72 1wbiA1 ARG 56 HG3 0.04 -0.04 -0.00 -0.04 1.67 1.62 1wbiA1 ARG 56 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 1wbiA1 ARG 56 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1wbiA1 ALA 57 H 0.05 -0.07 -0.17 -0.55 8.40 7.67 1wbiA1 ALA 57 HA 0.01 0.00 0.28 -0.75 4.34 3.88 1wbiA1 ALA 57 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.28 1wbiA1 SER 58 H 0.01 0.05 0.14 -0.55 8.46 8.12 1wbiA1 SER 58 HA 0.02 0.17 0.47 -0.75 4.49 4.40 1wbiA1 SER 58 HB2 0.03 0.02 0.07 -0.04 3.95 4.04 1wbiA1 SER 58 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1wbiA1 GLN 59 H -0.01 -0.07 -0.35 -0.55 8.47 7.50 1wbiA1 GLN 59 HA -0.04 0.31 0.75 -0.75 4.36 4.63 1wbiA1 GLN 59 HB2 -0.03 -0.14 0.14 -0.04 2.15 2.08 1wbiA1 GLN 59 HB3 -0.25 0.12 0.19 -0.04 2.02 2.05 1wbiA1 GLN 59 HG2 0.07 0.09 -0.04 -0.04 2.40 2.48 1wbiA1 GLN 59 HG3 0.06 -0.11 -0.33 -0.04 2.39 1.96 1wbiA1 GLN 59 HE21 0.25 -0.02 0.01 -0.04 6.97 7.17 1wbiA1 GLN 59 HE22 0.14 -0.02 0.01 -0.04 7.69 7.77 1wbiA1 PRO 60 HA -0.02 -0.11 0.37 -0.51 4.44 4.18 1wbiA1 PRO 60 HB2 0.14 0.10 0.08 -0.04 2.28 2.56 1wbiA1 PRO 60 HB3 0.08 -0.04 -0.04 -0.04 2.02 1.97 1wbiA1 PRO 60 HG2 0.05 -0.11 0.07 -0.04 2.03 1.99 1wbiA1 PRO 60 HG3 0.03 0.24 0.03 -0.04 2.03 2.29 1wbiA1 PRO 60 HD2 -0.01 0.11 0.08 -0.04 3.68 3.82 1wbiA1 PRO 60 HD3 0.01 0.37 -0.38 -0.04 3.65 3.61 1wbiA1 THR 61 H -0.03 0.01 0.27 -0.55 8.28 7.99 1wbiA1 THR 61 HA -0.06 0.29 1.20 -0.75 4.39 5.07 1wbiA1 THR 61 HB -0.09 0.09 0.27 -0.04 4.32 4.55 1wbiA1 THR 61 HG23 -0.10 -0.01 0.10 -0.04 1.22 1.16 1wbiA1 PHE 62 H -0.40 0.56 0.43 -0.55 8.34 8.38 1wbiA1 PHE 62 HA 0.12 0.15 0.84 -0.75 4.62 4.97 1wbiA1 PHE 62 HB2 0.22 0.06 0.01 -0.04 3.15 3.40 1wbiA1 PHE 62 HB3 0.07 0.08 -0.23 -0.04 3.06 2.93 1wbiA1 PHE 62 HD2 0.11 0.07 -0.45 -0.04 7.28 6.97 1wbiA1 PHE 62 HE2 0.01 -0.03 -0.47 -0.04 7.38 6.85 1wbiA1 PHE 62 HZ -0.09 -0.03 -0.35 -0.04 7.32 6.81 1wbiA1 GLY 63 H 0.33 0.66 0.42 -0.55 8.43 9.29 1wbiA1 GLY 63 HA2 0.04 0.26 0.93 -0.51 4.01 4.72 1wbiA1 GLY 63 HA3 0.04 -0.02 0.46 -0.51 4.01 3.98 1wbiA1 PHE 64 H -0.12 0.59 0.41 -0.55 8.34 8.67 1wbiA1 PHE 64 HA -0.03 0.14 0.53 -0.75 4.62 4.51 1wbiA1 PHE 64 HB2 0.02 0.01 -0.15 -0.04 3.15 3.00 1wbiA1 PHE 64 HB3 0.17 0.06 -0.10 -0.04 3.06 3.15 1wbiA1 PHE 64 HD2 0.17 0.04 -0.48 -0.04 7.28 6.97 1wbiA1 PHE 64 HE2 -0.32 -0.00 -0.30 -0.04 7.38 6.72 1wbiA1 PHE 64 HZ -0.65 -0.01 -0.27 -0.04 7.32 6.35 1wbiA1 THR 65 H 0.13 0.67 0.39 -0.55 8.28 8.92 1wbiA1 THR 65 HA 0.02 0.22 1.07 -0.75 4.39 4.94 1wbiA1 THR 65 HB -0.01 -0.00 0.21 -0.04 4.32 4.48 1wbiA1 THR 65 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.05 1wbiA1 VAL 66 H -0.11 0.71 0.34 -0.55 8.24 8.63 1wbiA1 VAL 66 HA -0.24 0.31 0.98 -0.75 4.13 4.42 1wbiA1 VAL 66 HB -0.94 -0.12 0.10 -0.04 2.12 1.12 1wbiA1 VAL 66 HG13 -1.50 0.01 -0.31 -0.04 0.97 -0.87 1wbiA1 VAL 66 HG23 -0.25 -0.01 -0.22 -0.04 0.95 0.43 1wbiA1 HIS 67 H -0.17 0.60 0.17 -0.55 8.41 8.47 1wbiA1 HIS 67 HA -0.25 0.10 0.82 -0.75 4.63 4.55 1wbiA1 HIS 67 HB2 -0.12 -0.04 0.06 -0.04 3.26 3.12 1wbiA1 HIS 67 HB3 -0.13 0.03 0.21 -0.04 3.20 3.26 1wbiA1 HIS 67 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.83 1wbiA1 HIS 67 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.62 1wbiA1 TRP 68 H -0.40 0.34 0.19 -0.55 7.97 7.56 1wbiA1 TRP 68 HA -0.16 0.02 0.46 -0.75 4.62 4.19 1wbiA1 TRP 68 HB2 -0.45 0.13 0.10 -0.04 3.23 2.97 1wbiA1 TRP 68 HB3 -0.93 -0.12 0.01 -0.04 3.23 2.15 1wbiA1 TRP 68 HD1 -0.21 0.02 -0.58 -0.04 7.22 6.41 1wbiA1 TRP 68 HE1 -0.15 -0.02 -0.20 -0.04 10.20 9.79 1wbiA1 TRP 68 HE3 0.09 0.04 -0.01 -0.04 7.59 7.67 1wbiA1 TRP 68 HZ2 -0.17 -0.02 -0.11 -0.04 7.44 7.10 1wbiA1 TRP 68 HZ3 0.30 -0.01 -0.08 -0.04 7.13 7.29 1wbiA1 TRP 68 HH2 -0.27 -0.04 -0.13 -0.04 7.19 6.70 1wbiA1 ASN 69 H 0.25 0.19 0.24 -0.55 8.53 8.67 1wbiA1 ASN 69 HA 0.16 0.16 0.52 -0.75 4.76 4.85 1wbiA1 ASN 69 HB2 0.27 0.17 0.23 -0.04 2.88 3.51 1wbiA1 ASN 69 HB3 0.19 -0.03 0.19 -0.04 2.79 3.10 1wbiA1 ASN 69 HD21 0.08 -0.07 0.09 -0.04 7.03 7.09 1wbiA1 ASN 69 HD22 0.13 0.06 0.10 -0.04 7.74 7.99 1wbiA1 PHE 70 H -0.32 -0.07 -0.30 -0.55 8.34 7.10 1wbiA1 PHE 70 HA 0.06 0.23 0.89 -0.75 4.62 5.05 1wbiA1 PHE 70 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 1wbiA1 PHE 70 HB3 0.07 0.07 -0.08 -0.04 3.06 3.08 1wbiA1 PHE 70 HD2 0.07 0.04 -0.12 -0.04 7.28 7.23 1wbiA1 PHE 70 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.34 1wbiA1 PHE 70 HZ -0.42 0.01 -0.06 -0.04 7.32 6.81 1wbiA1 SER 71 H -0.24 0.34 -0.04 -0.55 8.46 7.97 1wbiA1 SER 71 HA -0.04 0.16 0.44 -0.75 4.49 4.30 1wbiA1 SER 71 HB2 -0.11 -0.07 0.20 -0.04 3.95 3.94 1wbiA1 SER 71 HB3 -0.17 0.09 -0.08 -0.04 3.93 3.74 1wbiA1 GLU 72 H -0.06 0.11 0.15 -0.55 8.60 8.26 1wbiA1 GLU 72 HA -0.07 0.27 0.76 -0.75 4.29 4.49 1wbiA1 GLU 72 HB2 -0.04 -0.06 0.14 -0.04 2.09 2.09 1wbiA1 GLU 72 HB3 -0.03 0.02 0.18 -0.04 1.99 2.11 1wbiA1 GLU 72 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.20 1wbiA1 GLU 72 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.30 1wbiA1 SER 73 H -0.08 -0.08 -0.27 -0.55 8.46 7.48 1wbiA1 SER 73 HA 0.00 0.23 0.55 -0.75 4.49 4.52 1wbiA1 SER 73 HB2 -0.08 0.00 0.10 -0.04 3.95 3.92 1wbiA1 SER 73 HB3 -0.07 -0.10 0.01 -0.04 3.93 3.72 1wbiA1 THR 74 H 0.07 0.45 0.38 -0.55 8.28 8.63 1wbiA1 THR 74 HA -0.06 0.18 0.85 -0.75 4.39 4.61 1wbiA1 THR 74 HB -0.00 -0.07 0.12 -0.04 4.32 4.33 1wbiA1 THR 74 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 1wbiA1 SER 75 H -0.16 0.51 0.36 -0.55 8.46 8.63 1wbiA1 SER 75 HA 0.07 0.28 1.18 -0.75 4.49 5.27 1wbiA1 SER 75 HB2 0.23 -0.06 0.07 -0.04 3.95 4.15 1wbiA1 SER 75 HB3 -0.10 0.06 0.00 -0.04 3.93 3.86 1wbiA1 VAL 76 H -0.05 0.66 0.43 -0.55 8.24 8.73 1wbiA1 VAL 76 HA -0.02 0.25 1.01 -0.75 4.13 4.61 1wbiA1 VAL 76 HB -0.05 0.06 0.12 -0.04 2.12 2.22 1wbiA1 VAL 76 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1wbiA1 VAL 76 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.93 1wbiA1 PHE 77 H -0.15 0.68 0.39 -0.55 8.34 8.71 1wbiA1 PHE 77 HA -0.02 0.27 0.99 -0.75 4.62 5.12 1wbiA1 PHE 77 HB2 -1.58 -0.05 -0.00 -0.04 3.15 1.47 1wbiA1 PHE 77 HB3 -0.26 0.03 -0.14 -0.04 3.06 2.66 1wbiA1 PHE 77 HD2 -0.01 0.02 -0.30 -0.04 7.28 6.94 1wbiA1 PHE 77 HE2 0.06 -0.03 -0.25 -0.04 7.38 7.12 1wbiA1 PHE 77 HZ -0.14 -0.03 -0.21 -0.04 7.32 6.90 1wbiA1 VAL 78 H -0.01 0.71 0.43 -0.55 8.24 8.83 1wbiA1 VAL 78 HA -0.24 0.25 1.08 -0.75 4.13 4.47 1wbiA1 VAL 78 HB -0.08 -0.06 -0.09 -0.04 2.12 1.85 1wbiA1 VAL 78 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.84 1wbiA1 VAL 78 HG23 -0.12 -0.00 0.11 -0.04 0.95 0.90 1wbiA1 GLY 79 H -0.74 0.60 0.45 -0.55 8.43 8.19 1wbiA1 GLY 79 HA2 -0.18 0.04 0.59 -0.51 4.01 3.94 1wbiA1 GLY 79 HA3 -0.31 0.13 0.52 -0.51 4.01 3.84 1wbiA1 GLN 80 H -0.04 0.50 0.37 -0.55 8.47 8.76 1wbiA1 GLN 80 HA -0.10 0.26 0.82 -0.75 4.36 4.58 1wbiA1 GLN 80 HB2 -0.17 -0.06 -0.02 -0.04 2.15 1.86 1wbiA1 GLN 80 HB3 -0.35 -0.07 0.05 -0.04 2.02 1.61 1wbiA1 GLN 80 HG2 -0.98 0.08 -0.35 -0.04 2.40 1.11 1wbiA1 GLN 80 HG3 -0.28 0.09 -0.34 -0.04 2.39 1.82 1wbiA1 GLN 80 HE21 -0.02 -0.13 0.01 -0.04 6.97 6.78 1wbiA1 GLN 80 HE22 -0.24 0.41 0.08 -0.04 7.69 7.89 1wbiA1 CYS 81 H -0.02 0.75 0.13 -0.55 8.50 8.82 1wbiA1 CYS 81 HA 0.05 0.17 0.90 -0.75 4.58 4.94 1wbiA1 CYS 81 HB2 -0.06 -0.05 -0.02 -0.04 2.97 2.80 1wbiA1 CYS 81 HB3 -0.02 0.09 0.14 -0.04 2.97 3.14 1wbiA1 PHE 82 H 0.24 0.67 0.38 -0.55 8.34 9.08 1wbiA1 PHE 82 HA 0.07 0.15 0.86 -0.75 4.62 4.94 1wbiA1 PHE 82 HB2 0.08 -0.01 0.11 -0.04 3.15 3.29 1wbiA1 PHE 82 HB3 0.06 -0.03 -0.00 -0.04 3.06 3.05 1wbiA1 PHE 82 HD2 0.06 0.03 0.00 -0.04 7.28 7.34 1wbiA1 PHE 82 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.34 1wbiA1 PHE 82 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1wbiA1 VAL 83 H 0.21 0.22 0.09 -0.55 8.24 8.21 1wbiA1 VAL 83 HA 0.13 0.30 0.81 -0.75 4.13 4.61 1wbiA1 VAL 83 HB 0.09 -0.02 0.05 -0.04 2.12 2.19 1wbiA1 VAL 83 HG13 0.06 0.05 -0.20 -0.04 0.97 0.85 1wbiA1 VAL 83 HG23 0.08 0.01 -0.26 -0.04 0.95 0.74 1wbiA1 ASP 84 H 0.09 0.50 0.14 -0.55 8.40 8.59 1wbiA1 ASP 84 HA 0.06 0.19 0.72 -0.75 4.63 4.85 1wbiA1 ASP 84 HB2 0.04 -0.04 0.18 -0.04 2.71 2.85 1wbiA1 ASP 84 HB3 0.06 0.09 0.07 -0.04 2.70 2.88 1wbiA1 ARG 85 H 0.04 0.16 0.17 -0.55 8.46 8.27 1wbiA1 ARG 85 HA 0.03 0.17 0.33 -0.75 4.34 4.11 1wbiA1 ARG 85 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 1wbiA1 ARG 85 HB3 0.03 0.02 0.15 -0.04 1.80 1.95 1wbiA1 ARG 85 HG2 0.02 -0.04 0.09 -0.04 1.67 1.70 1wbiA1 ARG 85 HG3 0.02 0.03 -0.13 -0.04 1.67 1.54 1wbiA1 ARG 85 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 1wbiA1 ARG 85 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 1wbiA1 SER 86 H 0.03 -0.03 -0.32 -0.55 8.46 7.60 1wbiA1 SER 86 HA 0.02 0.19 0.59 -0.75 4.49 4.54 1wbiA1 SER 86 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 1wbiA1 SER 86 HB3 0.03 0.00 0.05 -0.04 3.93 3.96 1wbiA1 GLY 87 H 0.04 0.50 -0.40 -0.55 8.43 8.03 1wbiA1 GLY 87 HA2 0.04 0.08 0.23 -0.51 4.01 3.84 1wbiA1 GLY 87 HA3 0.03 0.17 0.60 -0.51 4.01 4.30 1wbiA1 LYS 88 H 0.05 -0.09 -0.20 -0.55 8.42 7.63 1wbiA1 LYS 88 HA 0.05 0.14 0.58 -0.75 4.32 4.34 1wbiA1 LYS 88 HB2 0.05 0.03 0.01 -0.04 1.87 1.92 1wbiA1 LYS 88 HB3 0.06 -0.13 0.08 -0.04 1.79 1.76 1wbiA1 LYS 88 HG2 0.09 0.10 -0.33 -0.04 1.46 1.29 1wbiA1 LYS 88 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 1wbiA1 LYS 88 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 1wbiA1 LYS 88 HD3 0.07 -0.07 -0.07 -0.04 1.68 1.58 1wbiA1 LYS 88 HE2 0.08 0.03 -0.02 -0.04 2.99 3.04 1wbiA1 LYS 88 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.96 1wbiA1 GLU 89 H 0.08 0.15 0.28 -0.55 8.60 8.56 1wbiA1 GLU 89 HA 0.17 0.40 0.89 -0.75 4.29 4.99 1wbiA1 GLU 89 HB2 0.22 -0.08 0.15 -0.04 2.09 2.35 1wbiA1 GLU 89 HB3 0.35 0.02 -0.02 -0.04 1.99 2.30 1wbiA1 GLU 89 HG2 0.15 -0.00 -0.01 -0.04 2.34 2.43 1wbiA1 GLU 89 HG3 0.09 0.09 0.01 -0.04 2.34 2.49 1wbiA1 VAL 90 H 0.24 0.60 0.34 -0.55 8.24 8.87 1wbiA1 VAL 90 HA 0.28 0.32 0.91 -0.75 4.13 4.88 1wbiA1 VAL 90 HB 0.24 -0.07 0.08 -0.04 2.12 2.32 1wbiA1 VAL 90 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.93 1wbiA1 VAL 90 HG23 0.14 -0.00 -0.24 -0.04 0.95 0.81 1wbiA1 LEU 91 H 0.24 0.65 0.23 -0.55 8.37 8.94 1wbiA1 LEU 91 HA 0.19 0.26 0.90 -0.75 4.35 4.93 1wbiA1 LEU 91 HB2 0.18 -0.16 0.10 -0.04 1.64 1.72 1wbiA1 LEU 91 HB3 0.17 0.03 -0.15 -0.04 1.64 1.66 1wbiA1 LEU 91 HG -0.59 0.03 -0.17 -0.04 1.64 0.87 1wbiA1 LEU 91 HD13 -1.51 0.00 -0.23 -0.04 0.93 -0.85 1wbiA1 LEU 91 HD23 -0.57 0.02 -0.25 -0.04 0.89 0.04 1wbiA1 LYS 92 H 0.30 0.69 0.26 -0.55 8.42 9.12 1wbiA1 LYS 92 HA 0.25 0.09 0.97 -0.75 4.32 4.88 1wbiA1 LYS 92 HB2 0.39 -0.00 0.26 -0.04 1.87 2.48 1wbiA1 LYS 92 HB3 0.20 0.00 0.09 -0.04 1.79 2.04 1wbiA1 LYS 92 HG2 0.37 0.02 -0.09 -0.04 1.46 1.72 1wbiA1 LYS 92 HG3 0.19 -0.01 0.01 -0.04 1.46 1.61 1wbiA1 LYS 92 HD2 0.17 0.02 0.01 -0.04 1.69 1.85 1wbiA1 LYS 92 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.67 1wbiA1 LYS 92 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 1wbiA1 LYS 92 HE3 0.10 0.03 0.01 -0.04 2.99 3.09 1wbiA1 THR 93 H 0.28 0.57 0.32 -0.55 8.28 8.90 1wbiA1 THR 93 HA 0.11 0.32 1.31 -0.75 4.39 5.38 1wbiA1 THR 93 HB 0.34 0.04 -0.01 -0.04 4.32 4.65 1wbiA1 THR 93 HG23 0.43 -0.01 -0.40 -0.04 1.22 1.20 1wbiA1 LYS 94 H 0.05 0.66 0.47 -0.55 8.42 9.05 1wbiA1 LYS 94 HA -0.10 0.17 0.98 -0.75 4.32 4.62 1wbiA1 LYS 94 HB2 -0.06 -0.02 0.15 -0.04 1.87 1.89 1wbiA1 LYS 94 HB3 -0.15 0.05 0.19 -0.04 1.79 1.84 1wbiA1 LYS 94 HG2 -0.11 0.05 0.15 -0.04 1.46 1.50 1wbiA1 LYS 94 HG3 -0.01 -0.05 -0.37 -0.04 1.46 0.99 1wbiA1 LYS 94 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1wbiA1 LYS 94 HD3 -0.08 0.00 -0.00 -0.04 1.68 1.56 1wbiA1 LYS 94 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1wbiA1 LYS 94 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1wbiA1 TRP 95 H -0.51 0.64 0.33 -0.55 7.97 7.88 1wbiA1 TRP 95 HA -0.30 0.26 1.12 -0.75 4.62 4.95 1wbiA1 TRP 95 HB2 -0.81 0.10 -0.01 -0.04 3.23 2.47 1wbiA1 TRP 95 HB3 -1.03 -0.05 -0.18 -0.04 3.23 1.93 1wbiA1 TRP 95 HD1 0.11 -0.02 -0.49 -0.04 7.22 6.78 1wbiA1 TRP 95 HE1 0.08 0.23 -0.22 -0.04 10.20 10.24 1wbiA1 TRP 95 HE3 -0.17 0.04 -0.69 -0.04 7.59 6.73 1wbiA1 TRP 95 HZ2 0.01 0.03 -0.09 -0.04 7.44 7.35 1wbiA1 TRP 95 HZ3 -0.06 -0.02 -0.36 -0.04 7.13 6.65 1wbiA1 TRP 95 HH2 -0.03 0.03 -0.20 -0.04 7.19 6.95 1wbiA1 LEU 96 H 0.05 0.57 0.39 -0.55 8.37 8.83 1wbiA1 LEU 96 HA 0.13 0.37 0.99 -0.75 4.35 5.08 1wbiA1 LEU 96 HB2 0.02 -0.08 0.14 -0.04 1.64 1.68 1wbiA1 LEU 96 HB3 0.03 0.05 0.03 -0.04 1.64 1.72 1wbiA1 LEU 96 HG -0.04 -0.07 -0.24 -0.04 1.64 1.24 1wbiA1 LEU 96 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1wbiA1 LEU 96 HD23 -0.06 0.03 0.01 -0.04 0.89 0.82 1wbiA1 GLN 97 H 0.32 0.65 0.26 -0.55 8.47 9.15 1wbiA1 GLN 97 HA 0.10 0.18 1.10 -0.75 4.36 4.99 1wbiA1 GLN 97 HB2 -0.08 -0.03 -0.04 -0.04 2.15 1.95 1wbiA1 GLN 97 HB3 0.18 -0.06 0.11 -0.04 2.02 2.21 1wbiA1 GLN 97 HG2 0.01 0.06 -0.38 -0.04 2.40 2.05 1wbiA1 GLN 97 HG3 0.05 0.02 -0.10 -0.04 2.39 2.33 1wbiA1 GLN 97 HE21 -0.27 -0.11 -0.07 -0.04 6.97 6.48 1wbiA1 GLN 97 HE22 -0.22 0.03 -0.12 -0.04 7.69 7.34 1wbiA1 ARG 98 H 0.06 0.71 0.38 -0.55 8.46 9.06 1wbiA1 ARG 98 HA 0.01 0.29 1.10 -0.75 4.34 4.98 1wbiA1 ARG 98 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 1wbiA1 ARG 98 HB3 0.02 -0.02 0.25 -0.04 1.80 2.00 1wbiA1 ARG 98 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 1wbiA1 ARG 98 HG3 -0.01 0.05 -0.42 -0.04 1.67 1.24 1wbiA1 ARG 98 HD2 -0.02 0.13 0.06 -0.04 3.22 3.35 1wbiA1 ARG 98 HD3 -0.01 -0.09 -0.02 -0.04 3.22 3.06 1wbiA1 LEU 99 H -0.03 0.80 0.39 -0.55 8.37 8.98 1wbiA1 LEU 99 HA -0.04 0.01 0.80 -0.75 4.35 4.37 1wbiA1 LEU 99 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 1wbiA1 LEU 99 HB3 -0.06 0.00 0.02 -0.04 1.64 1.56 1wbiA1 LEU 99 HG -0.04 0.00 -0.09 -0.04 1.64 1.47 1wbiA1 LEU 99 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 1wbiA1 LEU 99 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 1wbiA1 ALA 100 H -0.04 0.05 0.06 -0.55 8.40 7.92 1wbiA1 ALA 100 HA -0.03 0.13 0.74 -0.75 4.34 4.42 1wbiA1 ALA 100 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1wbiA1 VAL 101 H -0.04 0.22 0.14 -0.55 8.24 8.01 1wbiA1 VAL 101 HA -0.04 0.19 0.77 -0.75 4.13 4.29 1wbiA1 VAL 101 HB -0.05 -0.13 0.05 -0.04 2.12 1.94 1wbiA1 VAL 101 HG13 -0.12 0.05 -0.23 -0.04 0.97 0.64 1wbiA1 VAL 101 HG23 -0.05 0.00 -0.24 -0.04 0.95 0.62 1wbiA1 ASP 102 H -0.02 0.13 0.11 -0.55 8.40 8.08 1wbiA1 ASP 102 HA -0.01 0.22 0.48 -0.75 4.63 4.57 1wbiA1 ASP 102 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.74 1wbiA1 ASP 102 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 1wbiA1 ASP 103 H -0.00 0.13 -0.10 -0.55 8.40 7.88 1wbiA1 ASP 103 HA 0.01 0.20 0.84 -0.75 4.63 4.93 1wbiA1 ASP 103 HB2 0.02 0.13 -0.11 -0.04 2.71 2.70 1wbiA1 ASP 103 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 1wbiA1 ILE 104 H 0.02 0.25 0.14 -0.55 8.25 8.11 1wbiA1 ILE 104 HA 0.02 0.12 0.45 -0.75 4.18 4.01 1wbiA1 ILE 104 HB 0.01 0.06 0.14 -0.04 1.89 2.06 1wbiA1 ILE 104 HG12 0.03 -0.00 -0.01 -0.04 1.49 1.46 1wbiA1 ILE 104 HG13 0.02 0.01 0.11 -0.04 1.21 1.31 1wbiA1 ILE 104 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1wbiA1 ILE 104 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1wbiA1 SER 105 H 0.04 0.05 -0.34 -0.55 8.46 7.67 1wbiA1 SER 105 HA 0.09 0.14 0.40 -0.75 4.49 4.36 1wbiA1 SER 105 HB2 0.08 0.06 0.09 -0.04 3.95 4.14 1wbiA1 SER 105 HB3 0.05 0.01 0.06 -0.04 3.93 4.01 1wbiA1 ASP 106 H 0.05 0.45 -0.40 -0.55 8.40 7.95 1wbiA1 ASP 106 HA 0.21 0.18 0.80 -0.75 4.63 5.07 1wbiA1 ASP 106 HB2 -0.02 0.06 0.08 -0.04 2.71 2.78 1wbiA1 ASP 106 HB3 -0.10 0.00 0.14 -0.04 2.70 2.70 1wbiA1 ASP 107 H 0.07 0.49 -0.30 -0.55 8.40 8.12 1wbiA1 ASP 107 HA -0.06 0.04 0.26 -0.75 4.63 4.11 1wbiA1 ASP 107 HB2 0.03 0.11 0.19 -0.04 2.71 3.00 1wbiA1 ASP 107 HB3 0.07 -0.00 0.07 -0.04 2.70 2.80 1wbiA1 TRP 108 H 0.28 0.14 -0.33 -0.55 7.97 7.51 1wbiA1 TRP 108 HA -0.00 0.05 0.30 -0.75 4.62 4.21 1wbiA1 TRP 108 HB2 -0.00 0.01 0.07 -0.04 3.23 3.27 1wbiA1 TRP 108 HB3 -0.00 -0.01 0.08 -0.04 3.23 3.26 1wbiA1 TRP 108 HD1 -0.00 0.12 0.02 -0.04 7.22 7.32 1wbiA1 TRP 108 HE1 -0.00 -0.02 0.04 -0.04 10.20 10.18 1wbiA1 TRP 108 HE3 -0.00 0.00 -0.18 -0.04 7.59 7.37 1wbiA1 TRP 108 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.38 1wbiA1 TRP 108 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.06 1wbiA1 TRP 108 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 1wbiA1 ILE 109 H -1.02 0.43 -0.42 -0.55 8.25 6.68 1wbiA1 ILE 109 HA -1.04 0.11 0.40 -0.75 4.18 2.90 1wbiA1 ILE 109 HB -2.01 -0.05 0.06 -0.04 1.89 -0.15 1wbiA1 ILE 109 HG12 -0.49 0.00 0.10 -0.04 1.49 1.06 1wbiA1 ILE 109 HG13 -1.24 -0.00 0.05 -0.04 1.21 -0.03 1wbiA1 ILE 109 HG23 -0.44 0.05 -0.14 -0.04 0.93 0.36 1wbiA1 ILE 109 HD13 -0.25 -0.01 0.01 -0.04 0.88 0.59 1wbiA1 ALA 110 H -0.25 0.50 -0.23 -0.55 8.40 7.88 1wbiA1 ALA 110 HA -0.16 0.05 0.17 -0.75 4.34 3.65 1wbiA1 ALA 110 HB3 -0.11 0.06 0.11 -0.04 1.41 1.42 1wbiA1 THR 111 H -0.08 0.22 -0.19 -0.55 8.28 7.68 1wbiA1 THR 111 HA -0.00 0.34 1.28 -0.75 4.39 5.25 1wbiA1 THR 111 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1wbiA1 THR 111 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1wbiA1 ARG 112 H 0.06 0.52 0.33 -0.55 8.46 8.82 1wbiA1 ARG 112 HA 0.02 0.15 0.88 -0.75 4.34 4.64 1wbiA1 ARG 112 HB2 0.28 -0.06 0.15 -0.04 1.90 2.22 1wbiA1 ARG 112 HB3 0.27 0.03 -0.01 -0.04 1.80 2.05 1wbiA1 ARG 112 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 1wbiA1 ARG 112 HG3 0.05 0.03 0.00 -0.04 1.67 1.71 1wbiA1 ARG 112 HD2 0.14 -0.06 -0.05 -0.04 3.22 3.21 1wbiA1 ARG 112 HD3 0.20 0.02 -0.03 -0.04 3.22 3.36 1wbiA1 VAL 113 H -0.13 0.22 0.25 -0.55 8.24 8.04 1wbiA1 VAL 113 HA -0.39 0.32 1.08 -0.75 4.13 4.38 1wbiA1 VAL 113 HB -0.14 0.01 -0.04 -0.04 2.12 1.90 1wbiA1 VAL 113 HG13 -0.16 -0.01 0.02 -0.04 0.97 0.78 1wbiA1 VAL 113 HG23 -0.26 0.02 0.08 -0.04 0.95 0.74 1wbiA1 GLY 114 H -1.40 0.59 0.36 -0.55 8.43 7.43 1wbiA1 GLY 114 HA2 -0.63 0.08 0.36 -0.51 4.01 3.31 1wbiA1 GLY 114 HA3 -1.39 0.02 0.49 -0.51 4.01 2.62 1wbiA1 ASN 115 H -0.23 0.27 0.24 -0.55 8.53 8.27 1wbiA1 ASN 115 HA -0.11 0.20 1.01 -0.75 4.76 5.11 1wbiA1 ASN 115 HB2 0.03 0.07 0.10 -0.04 2.88 3.04 1wbiA1 ASN 115 HB3 -0.10 0.03 -0.03 -0.04 2.79 2.65 1wbiA1 ASN 115 HD21 0.05 0.00 -0.05 -0.04 7.03 6.99 1wbiA1 ASN 115 HD22 0.08 -0.01 -0.24 -0.04 7.74 7.52 1wbiA1 ASN 116 H 0.28 0.70 0.23 -0.55 8.53 9.19 1wbiA1 ASN 116 HA 0.19 0.06 0.58 -0.75 4.76 4.84 1wbiA1 ASN 116 HB2 0.65 -0.01 -0.19 -0.04 2.88 3.29 1wbiA1 ASN 116 HB3 -0.10 0.00 -0.19 -0.04 2.79 2.47 1wbiA1 ASN 116 HD21 0.18 -0.04 0.00 -0.04 7.03 7.13 1wbiA1 ASN 116 HD22 0.10 -0.10 0.14 -0.04 7.74 7.85 1wbiA1 ASP 117 H 0.07 0.09 0.21 -0.55 8.40 8.23 1wbiA1 ASP 117 HA 0.26 0.43 1.16 -0.75 4.63 5.72 1wbiA1 ASP 117 HB2 0.09 -0.08 0.16 -0.04 2.71 2.84 1wbiA1 ASP 117 HB3 0.15 0.09 0.02 -0.04 2.70 2.92 1wbiA1 PHE 118 H 0.44 0.58 0.33 -0.55 8.34 9.14 1wbiA1 PHE 118 HA 0.17 0.34 1.17 -0.75 4.62 5.56 1wbiA1 PHE 118 HB2 -0.03 -0.09 -0.00 -0.04 3.15 2.99 1wbiA1 PHE 118 HB3 0.22 0.08 -0.12 -0.04 3.06 3.20 1wbiA1 PHE 118 HD2 0.15 0.08 -0.38 -0.04 7.28 7.09 1wbiA1 PHE 118 HE2 0.18 -0.00 -0.32 -0.04 7.38 7.19 1wbiA1 PHE 118 HZ 0.07 -0.02 -0.27 -0.04 7.32 7.06 1wbiA1 THR 119 H 0.33 0.55 0.34 -0.55 8.28 8.95 1wbiA1 THR 119 HA 0.39 0.24 0.86 -0.75 4.39 5.13 1wbiA1 THR 119 HB 0.04 0.05 0.12 -0.04 4.32 4.49 1wbiA1 THR 119 HG23 0.15 0.01 -0.11 -0.04 1.22 1.22 1wbiA1 ARG 120 H -0.07 0.16 0.19 -0.55 8.46 8.19 1wbiA1 ARG 120 HA -0.86 0.19 0.57 -0.75 4.34 3.49 1wbiA1 ARG 120 HB2 -0.71 -0.06 0.14 -0.04 1.90 1.24 1wbiA1 ARG 120 HB3 -0.39 -0.03 0.10 -0.04 1.80 1.43 1wbiA1 ARG 120 HG2 -0.56 0.12 0.12 -0.04 1.67 1.31 1wbiA1 ARG 120 HG3 -1.31 0.04 0.09 -0.04 1.67 0.45 1wbiA1 ARG 120 HD2 -0.33 -0.05 0.03 -0.04 3.22 2.84 1wbiA1 ARG 120 HD3 -0.38 0.00 0.04 -0.04 3.22 2.84 1wbiA1 GLN 121 H -0.37 0.64 0.30 -0.55 8.47 8.50 1wbiA1 GLN 121 HA -0.18 -0.01 0.51 -0.75 4.36 3.92 1wbiA1 GLN 121 HB2 -0.17 -0.01 0.03 -0.04 2.15 1.96 1wbiA1 GLN 121 HB3 -0.08 0.04 0.01 -0.04 2.02 1.94 1wbiA1 GLN 121 HG2 -0.05 -0.02 -0.11 -0.04 2.40 2.19 1wbiA1 GLN 121 HG3 -0.10 -0.04 -0.46 -0.04 2.39 1.75 1wbiA1 GLN 121 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1wbiA1 GLN 121 HE22 -0.00 0.02 -0.12 -0.04 7.69 7.55 1wbiA1 HIS 122 H -0.05 0.05 0.16 -0.55 8.41 8.02 1wbiA1 HIS 122 HA -0.07 0.09 0.36 -0.75 4.63 4.26 1wbiA1 HIS 122 HB2 -0.03 -0.02 0.13 -0.04 3.26 3.30 1wbiA1 HIS 122 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.18 1wbiA1 HIS 122 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 1wbiA1 HIS 122 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1wbiA1 THR 123 H 0.04 0.15 0.09 -0.55 8.28 8.01 1wbiA1 THR 123 HA -0.01 0.03 0.19 -0.75 4.39 3.85 1wbiA1 THR 123 HB -0.00 0.26 -0.03 -0.04 4.32 4.51 1wbiA1 THR 123 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19