============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 46 0.900 -8.429 15.468 -16.892 -99.200 -91.000 TYR 55 0.840 -4.139 -2.456 1.449 -99.200 -91.000 PHE 61 1.000 -8.145 -4.099 -7.809 -99.200 -91.000 TYR 65 0.840 3.517 -7.248 -4.769 -99.200 -91.000 TRP 66 1.040 -3.290 -3.501 -8.430 -99.200 -91.000 TRP6 66 1.020 -3.694 -1.962 -10.172 -99.200 -91.000 TYR 71 0.840 -5.302 11.194 -7.230 -99.200 -91.000 TYR 87 0.840 -7.683 -2.738 -1.756 -99.200 -91.000 PHE 88 1.000 -8.945 4.514 -1.280 -99.200 -91.000 TYR 94 0.840 -12.808 13.708 -3.447 -99.200 -91.000 PHE 97 1.000 -7.680 0.985 -5.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whgA19 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.61 1whgA19 GLY 1 HA3 0.00 -0.10 0.21 -0.51 4.01 3.61 1whgA19 SER 2 H 0.00 0.10 0.08 -0.55 8.46 8.10 1whgA19 SER 2 HA 0.00 0.12 0.79 -0.75 4.49 4.66 1whgA19 SER 2 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1whgA19 SER 2 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1whgA19 SER 3 H 0.00 0.23 0.11 -0.55 8.46 8.26 1whgA19 SER 3 HA 0.00 -0.00 0.45 -0.75 4.49 4.18 1whgA19 SER 3 HB2 0.00 0.03 -0.37 -0.04 3.95 3.57 1whgA19 SER 3 HB3 0.00 -0.02 -0.12 -0.04 3.93 3.75 1whgA19 GLY 4 H 0.00 0.19 0.15 -0.55 8.43 8.22 1whgA19 GLY 4 HA2 0.00 0.22 0.97 -0.51 4.01 4.69 1whgA19 GLY 4 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 1whgA19 SER 5 H 0.00 0.22 0.06 -0.55 8.46 8.20 1whgA19 SER 5 HA 0.00 0.17 0.90 -0.75 4.49 4.80 1whgA19 SER 5 HB2 0.00 0.03 -0.10 -0.04 3.95 3.84 1whgA19 SER 5 HB3 0.00 -0.00 0.15 -0.04 3.93 4.04 1whgA19 SER 6 H 0.00 0.25 -0.08 -0.55 8.46 8.09 1whgA19 SER 6 HA 0.00 0.13 0.76 -0.75 4.49 4.63 1whgA19 SER 6 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 1whgA19 SER 6 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 1whgA19 GLY 7 H 0.00 0.15 -0.07 -0.55 8.43 7.96 1whgA19 GLY 7 HA2 0.00 0.12 0.42 -0.51 4.01 4.04 1whgA19 GLY 7 HA3 0.00 -0.00 0.38 -0.51 4.01 3.87 1whgA19 ASN 8 H 0.00 0.21 0.07 -0.55 8.53 8.26 1whgA19 ASN 8 HA 0.00 0.21 0.94 -0.75 4.76 5.15 1whgA19 ASN 8 HB2 0.00 0.07 0.04 -0.04 2.88 2.95 1whgA19 ASN 8 HB3 0.00 -0.25 -0.08 -0.04 2.79 2.43 1whgA19 ASN 8 HD21 0.00 -0.02 -0.11 -0.04 7.03 6.87 1whgA19 ASN 8 HD22 0.00 0.06 -0.06 -0.04 7.74 7.70 1whgA19 GLU 9 H 0.00 0.22 0.11 -0.55 8.60 8.38 1whgA19 GLU 9 HA 0.00 0.21 0.67 -0.75 4.29 4.42 1whgA19 GLU 9 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 1whgA19 GLU 9 HB3 0.00 0.05 0.02 -0.04 1.99 2.01 1whgA19 GLU 9 HG2 0.00 0.04 -0.07 -0.04 2.34 2.27 1whgA19 GLU 9 HG3 0.00 -0.00 -0.14 -0.04 2.34 2.16 1whgA19 GLU 10 H 0.00 0.07 0.07 -0.55 8.60 8.19 1whgA19 GLU 10 HA 0.00 0.15 0.48 -0.75 4.29 4.17 1whgA19 GLU 10 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 1whgA19 GLU 10 HB3 0.00 0.06 -0.01 -0.04 1.99 2.01 1whgA19 GLU 10 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1whgA19 GLU 10 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 1whgA19 LEU 11 H 0.00 0.08 -0.29 -0.55 8.37 7.61 1whgA19 LEU 11 HA 0.00 0.12 0.72 -0.75 4.35 4.43 1whgA19 LEU 11 HB2 0.00 -0.01 0.02 -0.04 1.64 1.60 1whgA19 LEU 11 HB3 0.00 0.08 0.07 -0.04 1.64 1.75 1whgA19 LEU 11 HG 0.00 -0.09 0.03 -0.04 1.64 1.54 1whgA19 LEU 11 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 1whgA19 LEU 11 HD23 -0.00 0.03 0.00 -0.04 0.89 0.88 1whgA19 ARG 12 H 0.00 0.30 -0.84 -0.55 8.46 7.37 1whgA19 ARG 12 HA 0.00 0.20 0.66 -0.75 4.34 4.45 1whgA19 ARG 12 HB2 0.00 -0.00 0.18 -0.04 1.90 2.04 1whgA19 ARG 12 HB3 0.00 0.01 -0.00 -0.04 1.80 1.77 1whgA19 ARG 12 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 1whgA19 ARG 12 HG3 0.00 0.02 0.09 -0.04 1.67 1.74 1whgA19 ARG 12 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 1whgA19 ARG 12 HD3 0.00 -0.06 0.06 -0.04 3.22 3.17 1whgA19 ALA 13 H 0.00 0.14 -0.02 -0.55 8.40 7.98 1whgA19 ALA 13 HA 0.00 0.26 0.76 -0.75 4.34 4.61 1whgA19 ALA 13 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1whgA19 GLN 14 H 0.00 0.12 -0.04 -0.55 8.47 8.00 1whgA19 GLN 14 HA 0.00 0.09 0.46 -0.75 4.36 4.16 1whgA19 GLN 14 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 1whgA19 GLN 14 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1whgA19 GLN 14 HG2 0.00 -0.03 0.13 -0.04 2.40 2.46 1whgA19 GLN 14 HG3 -0.00 0.06 0.03 -0.04 2.39 2.44 1whgA19 GLN 14 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1whgA19 GLN 14 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 1whgA19 GLN 15 H 0.00 0.18 -0.69 -0.55 8.47 7.42 1whgA19 GLN 15 HA 0.00 -0.03 0.68 -0.75 4.36 4.26 1whgA19 GLN 15 HB2 0.01 0.18 0.00 -0.04 2.15 2.30 1whgA19 GLN 15 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1whgA19 GLN 15 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.26 1whgA19 GLN 15 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1whgA19 GLN 15 HE21 0.01 0.13 0.06 -0.04 6.97 7.12 1whgA19 GLN 15 HE22 0.01 -0.02 0.03 -0.04 7.69 7.66 1whgA19 GLU 16 H 0.00 0.17 -0.69 -0.55 8.60 7.54 1whgA19 GLU 16 HA 0.01 0.27 0.81 -0.75 4.29 4.63 1whgA19 GLU 16 HB2 0.00 0.14 0.12 -0.04 2.09 2.32 1whgA19 GLU 16 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.94 1whgA19 GLU 16 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 1whgA19 GLU 16 HG3 0.00 0.28 0.07 -0.04 2.34 2.66 1whgA19 ALA 17 H 0.00 -0.06 -0.01 -0.55 8.40 7.79 1whgA19 ALA 17 HA 0.00 0.31 0.84 -0.75 4.34 4.74 1whgA19 ALA 17 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 1whgA19 GLU 18 H 0.00 0.11 0.15 -0.55 8.60 8.32 1whgA19 GLU 18 HA 0.00 0.15 0.65 -0.75 4.29 4.33 1whgA19 GLU 18 HB2 0.00 0.26 0.32 -0.04 2.09 2.63 1whgA19 GLU 18 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1whgA19 GLU 18 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1whgA19 GLU 18 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1whgA19 ALA 19 H 0.00 0.26 0.06 -0.55 8.40 8.18 1whgA19 ALA 19 HA 0.00 0.13 0.71 -0.75 4.34 4.43 1whgA19 ALA 19 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 1whgA19 ALA 20 H 0.01 0.12 -1.05 -0.55 8.40 6.94 1whgA19 ALA 20 HA 0.02 0.16 0.41 -0.75 4.34 4.17 1whgA19 ALA 20 HB3 0.01 0.14 -0.30 -0.04 1.41 1.22 1whgA19 GLN 21 H 0.01 -0.06 -0.12 -0.55 8.47 7.75 1whgA19 GLN 21 HA 0.01 0.23 0.80 -0.75 4.36 4.65 1whgA19 GLN 21 HB2 0.00 0.26 0.08 -0.04 2.15 2.45 1whgA19 GLN 21 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.97 1whgA19 GLN 21 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 1whgA19 GLN 21 HG3 0.00 -0.03 0.10 -0.04 2.39 2.42 1whgA19 GLN 21 HE21 0.00 -0.09 0.06 -0.04 6.97 6.90 1whgA19 GLN 21 HE22 0.00 0.06 0.05 -0.04 7.69 7.76 1whgA19 ARG 22 H 0.00 0.24 0.19 -0.55 8.46 8.34 1whgA19 ARG 22 HA 0.00 0.16 0.53 -0.75 4.34 4.27 1whgA19 ARG 22 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 1whgA19 ARG 22 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 1whgA19 ARG 22 HG2 0.00 -0.06 0.15 -0.04 1.67 1.72 1whgA19 ARG 22 HG3 -0.00 0.08 0.14 -0.04 1.67 1.84 1whgA19 ARG 22 HD2 -0.00 0.02 0.05 -0.04 3.22 3.25 1whgA19 ARG 22 HD3 -0.00 -0.00 0.08 -0.04 3.22 3.25 1whgA19 LEU 23 H 0.01 0.03 -0.26 -0.55 8.37 7.61 1whgA19 LEU 23 HA 0.02 0.22 0.86 -0.75 4.35 4.69 1whgA19 LEU 23 HB2 -0.00 0.03 -0.05 -0.04 1.64 1.58 1whgA19 LEU 23 HB3 0.03 0.09 0.00 -0.04 1.64 1.72 1whgA19 LEU 23 HG 0.12 -0.08 0.15 -0.04 1.64 1.79 1whgA19 LEU 23 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1whgA19 LEU 23 HD23 -0.12 0.02 0.03 -0.04 0.89 0.78 1whgA19 SER 24 H 0.02 0.36 -0.57 -0.55 8.46 7.72 1whgA19 SER 24 HA 0.03 0.19 0.56 -0.75 4.49 4.52 1whgA19 SER 24 HB2 0.01 0.07 -0.05 -0.04 3.95 3.93 1whgA19 SER 24 HB3 0.01 0.02 -0.52 -0.04 3.93 3.40 1whgA19 GLU 25 H 0.01 0.17 -0.09 -0.55 8.60 8.14 1whgA19 GLU 25 HA -0.01 0.16 0.41 -0.75 4.29 4.10 1whgA19 GLU 25 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 1whgA19 GLU 25 HB3 -0.00 0.07 0.08 -0.04 1.99 2.09 1whgA19 GLU 25 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 1whgA19 GLU 25 HG3 -0.01 -0.00 -0.15 -0.04 2.34 2.14 1whgA19 GLU 26 H 0.02 0.04 -0.42 -0.55 8.60 7.70 1whgA19 GLU 26 HA -0.02 0.13 0.54 -0.75 4.29 4.20 1whgA19 GLU 26 HB2 0.09 0.00 0.05 -0.04 2.09 2.19 1whgA19 GLU 26 HB3 0.20 -0.01 -0.02 -0.04 1.99 2.12 1whgA19 GLU 26 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1whgA19 GLU 26 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 1whgA19 LYS 27 H 0.06 0.20 -0.29 -0.55 8.42 7.83 1whgA19 LYS 27 HA -0.70 0.02 0.37 -0.75 4.32 3.25 1whgA19 LYS 27 HB2 0.20 0.08 0.15 -0.04 1.87 2.26 1whgA19 LYS 27 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 1whgA19 LYS 27 HG2 -0.06 0.05 -0.14 -0.04 1.46 1.27 1whgA19 LYS 27 HG3 -0.19 -0.05 0.05 -0.04 1.46 1.23 1whgA19 LYS 27 HD2 0.11 -0.01 0.01 -0.04 1.69 1.75 1whgA19 LYS 27 HD3 0.16 0.01 0.02 -0.04 1.68 1.83 1whgA19 LYS 27 HE2 0.05 0.03 0.01 -0.04 2.99 3.03 1whgA19 LYS 27 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1whgA19 ALA 28 H -0.05 0.30 -0.47 -0.55 8.40 7.63 1whgA19 ALA 28 HA -0.06 0.11 0.32 -0.75 4.34 3.95 1whgA19 ALA 28 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 1whgA19 GLN 29 H -0.08 0.19 -0.38 -0.55 8.47 7.66 1whgA19 GLN 29 HA -0.04 0.11 0.40 -0.75 4.36 4.07 1whgA19 GLN 29 HB2 -0.06 0.02 0.11 -0.04 2.15 2.18 1whgA19 GLN 29 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.89 1whgA19 GLN 29 HG2 -0.02 0.04 -0.08 -0.04 2.40 2.30 1whgA19 GLN 29 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.27 1whgA19 GLN 29 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1whgA19 GLN 29 HE22 -0.02 -0.14 -0.08 -0.04 7.69 7.42 1whgA19 ALA 30 H -0.20 0.48 -0.11 -0.55 8.40 8.02 1whgA19 ALA 30 HA -0.08 0.03 0.41 -0.75 4.34 3.94 1whgA19 ALA 30 HB3 -0.51 0.00 0.05 -0.04 1.41 0.91 1whgA19 SER 31 H -0.18 0.46 -0.45 -0.55 8.46 7.74 1whgA19 SER 31 HA -0.08 0.13 0.74 -0.75 4.49 4.53 1whgA19 SER 31 HB2 -0.06 -0.06 0.14 -0.04 3.95 3.93 1whgA19 SER 31 HB3 -0.13 -0.09 0.03 -0.04 3.93 3.71 1whgA19 ALA 32 H -0.05 0.21 -0.52 -0.55 8.40 7.50 1whgA19 ALA 32 HA -0.03 0.04 0.48 -0.75 4.34 4.08 1whgA19 ALA 32 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.35 1whgA19 ILE 33 H -0.02 0.38 0.09 -0.55 8.25 8.14 1whgA19 ILE 33 HA -0.00 0.01 0.49 -0.75 4.18 3.92 1whgA19 ILE 33 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 1whgA19 ILE 33 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 1whgA19 ILE 33 HG13 -0.01 0.10 0.15 -0.04 1.21 1.40 1whgA19 ILE 33 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1whgA19 ILE 33 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 1whgA19 SER 34 H 0.00 0.12 0.23 -0.55 8.46 8.26 1whgA19 SER 34 HA -0.00 0.05 0.43 -0.75 4.49 4.21 1whgA19 SER 34 HB2 0.00 0.09 0.00 -0.04 3.95 4.00 1whgA19 SER 34 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 1whgA19 VAL 35 H -0.00 0.09 0.14 -0.55 8.24 7.92 1whgA19 VAL 35 HA 0.02 0.02 0.43 -0.75 4.13 3.85 1whgA19 VAL 35 HB -0.00 -0.02 0.03 -0.04 2.12 2.09 1whgA19 VAL 35 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.74 1whgA19 VAL 35 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1whgA19 GLY 36 H 0.02 0.51 0.23 -0.55 8.43 8.65 1whgA19 GLY 36 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1whgA19 GLY 36 HA3 0.01 0.05 0.51 -0.51 4.01 4.06 1whgA19 SER 37 H 0.01 0.05 0.04 -0.55 8.46 8.01 1whgA19 SER 37 HA 0.01 0.17 0.92 -0.75 4.49 4.83 1whgA19 SER 37 HB2 0.01 0.12 0.01 -0.04 3.95 4.05 1whgA19 SER 37 HB3 0.01 0.12 -0.04 -0.04 3.93 3.98 1whgA19 ARG 38 H 0.01 0.14 0.11 -0.55 8.46 8.17 1whgA19 ARG 38 HA 0.01 0.28 0.68 -0.75 4.34 4.56 1whgA19 ARG 38 HB2 0.01 -0.06 0.16 -0.04 1.90 1.97 1whgA19 ARG 38 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 1whgA19 ARG 38 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 1whgA19 ARG 38 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1whgA19 ARG 38 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1whgA19 ARG 38 HD3 0.01 0.05 -0.04 -0.04 3.22 3.21 1whgA19 CYS 39 H 0.03 0.56 0.39 -0.55 8.50 8.93 1whgA19 CYS 39 HA 0.02 -0.02 0.93 -0.75 4.58 4.76 1whgA19 CYS 39 HB2 0.04 -0.05 -0.15 -0.04 2.97 2.77 1whgA19 CYS 39 HB3 0.03 0.15 -0.25 -0.04 2.97 2.85 1whgA19 GLU 40 H 0.03 0.76 0.38 -0.55 8.60 9.22 1whgA19 GLU 40 HA 0.05 0.20 0.89 -0.75 4.29 4.68 1whgA19 GLU 40 HB2 0.02 0.06 0.18 -0.04 2.09 2.30 1whgA19 GLU 40 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 1whgA19 GLU 40 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1whgA19 GLU 40 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1whgA19 VAL 41 H 0.04 0.37 0.36 -0.55 8.24 8.46 1whgA19 VAL 41 HA 0.07 0.31 0.89 -0.75 4.13 4.65 1whgA19 VAL 41 HB 0.16 -0.06 -0.06 -0.04 2.12 2.12 1whgA19 VAL 41 HG13 0.14 0.00 -0.16 -0.04 0.97 0.91 1whgA19 VAL 41 HG23 0.15 0.01 -0.43 -0.04 0.95 0.64 1whgA19 ARG 42 H 0.06 0.49 0.18 -0.55 8.46 8.64 1whgA19 ARG 42 HA 0.02 0.11 0.90 -0.75 4.34 4.62 1whgA19 ARG 42 HB2 0.02 0.02 -0.05 -0.04 1.90 1.85 1whgA19 ARG 42 HB3 0.03 0.01 0.08 -0.04 1.80 1.87 1whgA19 ARG 42 HG2 0.01 -0.02 0.02 -0.04 1.67 1.65 1whgA19 ARG 42 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.60 1whgA19 ARG 42 HD2 0.02 0.00 -0.15 -0.04 3.22 3.05 1whgA19 ARG 42 HD3 0.01 0.01 -0.17 -0.04 3.22 3.03 1whgA19 ALA 43 H 0.03 0.26 0.07 -0.55 8.40 8.22 1whgA19 ALA 43 HA 0.06 0.25 0.89 -0.75 4.34 4.79 1whgA19 ALA 43 HB3 0.09 0.02 -0.08 -0.04 1.41 1.39 1whgA19 PRO 44 HA 0.02 0.10 0.35 -0.51 4.44 4.40 1whgA19 PRO 44 HB2 0.02 0.05 0.21 -0.04 2.28 2.52 1whgA19 PRO 44 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1whgA19 PRO 44 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1whgA19 PRO 44 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1whgA19 PRO 44 HD2 0.07 0.09 0.13 -0.04 3.68 3.93 1whgA19 PRO 44 HD3 0.05 0.16 0.14 -0.04 3.65 3.96 1whgA19 ASP 45 H 0.03 0.50 -0.04 -0.55 8.40 8.34 1whgA19 ASP 45 HA 0.02 0.21 0.88 -0.75 4.63 4.98 1whgA19 ASP 45 HB2 0.05 -0.08 -0.25 -0.04 2.71 2.39 1whgA19 ASP 45 HB3 0.07 0.02 -0.03 -0.04 2.70 2.71 1whgA19 HIS 46 H 0.07 0.07 0.14 -0.55 8.41 8.15 1whgA19 HIS 46 HA -0.02 0.19 0.85 -0.75 4.63 4.90 1whgA19 HIS 46 HB2 -0.04 -0.00 -0.07 -0.04 3.26 3.10 1whgA19 HIS 46 HB3 -0.06 0.00 0.10 -0.04 3.20 3.20 1whgA19 HIS 46 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1whgA19 HIS 46 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 1whgA19 SER 47 H 0.07 0.23 0.26 -0.55 8.46 8.48 1whgA19 SER 47 HA 0.02 0.07 0.44 -0.75 4.49 4.27 1whgA19 SER 47 HB2 0.01 -0.10 0.25 -0.04 3.95 4.08 1whgA19 SER 47 HB3 0.05 0.19 -0.16 -0.04 3.93 3.97 1whgA19 LEU 48 H -0.00 0.09 0.21 -0.55 8.37 8.12 1whgA19 LEU 48 HA -0.02 0.30 0.78 -0.75 4.35 4.65 1whgA19 LEU 48 HB2 -0.00 -0.06 0.20 -0.04 1.64 1.74 1whgA19 LEU 48 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1whgA19 LEU 48 HG 0.01 0.01 0.07 -0.04 1.64 1.69 1whgA19 LEU 48 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1whgA19 LEU 48 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1whgA19 ARG 49 H -0.04 0.39 0.42 -0.55 8.46 8.68 1whgA19 ARG 49 HA -0.08 0.14 0.74 -0.75 4.34 4.39 1whgA19 ARG 49 HB2 -0.43 -0.00 -0.04 -0.04 1.90 1.39 1whgA19 ARG 49 HB3 -0.30 -0.07 0.15 -0.04 1.80 1.53 1whgA19 ARG 49 HG2 -0.19 0.15 -0.16 -0.04 1.67 1.43 1whgA19 ARG 49 HG3 -0.24 0.10 -0.40 -0.04 1.67 1.08 1whgA19 ARG 49 HD2 -0.31 -0.00 -0.04 -0.04 3.22 2.82 1whgA19 ARG 49 HD3 -0.83 0.02 -0.06 -0.04 3.22 2.31 1whgA19 ARG 50 H -0.01 0.15 0.21 -0.55 8.46 8.25 1whgA19 ARG 50 HA 0.06 0.23 1.04 -0.75 4.34 4.91 1whgA19 ARG 50 HB2 0.02 -0.06 0.13 -0.04 1.90 1.96 1whgA19 ARG 50 HB3 0.04 0.06 -0.01 -0.04 1.80 1.84 1whgA19 ARG 50 HG2 0.02 -0.00 -0.21 -0.04 1.67 1.44 1whgA19 ARG 50 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.59 1whgA19 ARG 50 HD2 0.02 0.02 -0.05 -0.04 3.22 3.18 1whgA19 ARG 50 HD3 0.03 0.04 -0.13 -0.04 3.22 3.11 1whgA19 GLY 51 H 0.08 0.55 0.28 -0.55 8.43 8.80 1whgA19 GLY 51 HA2 0.06 0.17 0.71 -0.51 4.01 4.44 1whgA19 GLY 51 HA3 0.07 0.01 0.27 -0.51 4.01 3.85 1whgA19 THR 52 H -0.07 0.22 0.26 -0.55 8.28 8.14 1whgA19 THR 52 HA -0.00 0.28 0.78 -0.75 4.39 4.70 1whgA19 THR 52 HB -0.04 -0.02 -0.09 -0.04 4.32 4.13 1whgA19 THR 52 HG23 -0.00 -0.03 -0.29 -0.04 1.22 0.86 1whgA19 VAL 53 H 0.01 0.29 0.20 -0.55 8.24 8.19 1whgA19 VAL 53 HA 0.03 0.22 0.62 -0.75 4.13 4.25 1whgA19 VAL 53 HB 0.03 -0.25 0.27 -0.04 2.12 2.14 1whgA19 VAL 53 HG13 0.07 0.03 -0.19 -0.04 0.97 0.84 1whgA19 VAL 53 HG23 0.03 0.05 -0.00 -0.04 0.95 0.99 1whgA19 MET 54 H 0.09 0.42 0.37 -0.55 8.47 8.80 1whgA19 MET 54 HA 0.08 0.18 0.98 -0.75 4.52 5.00 1whgA19 MET 54 HB2 0.16 -0.05 0.03 -0.04 2.15 2.25 1whgA19 MET 54 HB3 0.19 -0.01 0.02 -0.04 2.03 2.18 1whgA19 MET 54 HG2 -0.03 0.04 -0.16 -0.04 2.63 2.44 1whgA19 MET 54 HG3 -0.10 0.17 -0.20 -0.04 2.56 2.40 1whgA19 MET 54 HE3 -1.20 -0.05 -0.37 -0.04 2.10 0.44 1whgA19 TYR 55 H 0.30 0.13 0.31 -0.55 8.29 8.47 1whgA19 TYR 55 HA 0.18 0.24 0.88 -0.75 4.56 5.11 1whgA19 TYR 55 HB2 0.41 0.02 -0.21 -0.04 3.06 3.24 1whgA19 TYR 55 HB3 0.45 -0.13 -0.00 -0.04 2.98 3.27 1whgA19 TYR 55 HD2 0.27 0.10 -0.15 -0.04 7.15 7.33 1whgA19 TYR 55 HE2 0.07 0.02 -0.05 -0.04 6.85 6.85 1whgA19 VAL 56 H -0.08 0.24 0.13 -0.55 8.24 7.98 1whgA19 VAL 56 HA 0.30 0.29 1.01 -0.75 4.13 4.98 1whgA19 VAL 56 HB 0.04 -0.00 0.17 -0.04 2.12 2.29 1whgA19 VAL 56 HG13 0.06 0.02 0.09 -0.04 0.97 1.10 1whgA19 VAL 56 HG23 0.09 0.05 -0.25 -0.04 0.95 0.80 1whgA19 GLY 57 H 0.38 0.54 0.32 -0.55 8.43 9.13 1whgA19 GLY 57 HA2 0.38 0.04 0.36 -0.51 4.01 4.29 1whgA19 GLY 57 HA3 0.37 0.08 0.63 -0.51 4.01 4.58 1whgA19 LEU 58 H 0.25 0.13 0.15 -0.55 8.37 8.36 1whgA19 LEU 58 HA 0.09 0.26 0.84 -0.75 4.35 4.78 1whgA19 LEU 58 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 1whgA19 LEU 58 HB3 -0.06 0.05 0.16 -0.04 1.64 1.75 1whgA19 LEU 58 HG -0.31 -0.08 -0.18 -0.04 1.64 1.03 1whgA19 LEU 58 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.82 1whgA19 LEU 58 HD23 -0.37 0.01 -0.14 -0.04 0.89 0.35 1whgA19 THR 59 H -0.06 0.31 0.19 -0.55 8.28 8.17 1whgA19 THR 59 HA -0.04 0.17 0.68 -0.75 4.39 4.45 1whgA19 THR 59 HB -1.10 -0.22 0.17 -0.04 4.32 3.13 1whgA19 THR 59 HG23 -0.38 0.01 -0.34 -0.04 1.22 0.47 1whgA19 ASP 60 H -0.18 0.14 0.13 -0.55 8.40 7.94 1whgA19 ASP 60 HA -0.10 0.25 0.86 -0.75 4.63 4.89 1whgA19 ASP 60 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 1whgA19 ASP 60 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 1whgA19 PHE 61 H -0.74 -0.05 -0.00 -0.55 8.34 6.99 1whgA19 PHE 61 HA -0.07 0.25 0.93 -0.75 4.62 4.98 1whgA19 PHE 61 HB2 -0.16 0.03 0.00 -0.04 3.15 2.99 1whgA19 PHE 61 HB3 -0.15 -0.00 -0.07 -0.04 3.06 2.80 1whgA19 PHE 61 HD2 -0.31 0.03 -0.16 -0.04 7.28 6.81 1whgA19 PHE 61 HE2 -1.47 0.05 -0.06 -0.04 7.38 5.86 1whgA19 PHE 61 HZ -1.66 0.01 -0.10 -0.04 7.32 5.53 1whgA19 LYS 62 H -1.05 -0.05 0.05 -0.55 8.42 6.82 1whgA19 LYS 62 HA 0.08 0.22 0.83 -0.75 4.32 4.70 1whgA19 LYS 62 HB2 -0.16 -0.12 -0.04 -0.04 1.87 1.50 1whgA19 LYS 62 HB3 0.72 0.18 -0.05 -0.04 1.79 2.60 1whgA19 LYS 62 HG2 0.34 0.02 0.02 -0.04 1.46 1.79 1whgA19 LYS 62 HG3 0.24 0.13 -0.15 -0.04 1.46 1.64 1whgA19 LYS 62 HD2 0.10 -0.08 -0.11 -0.04 1.69 1.56 1whgA19 LYS 62 HD3 0.43 0.03 -0.05 -0.04 1.68 2.04 1whgA19 LYS 62 HE2 0.13 0.01 -0.03 -0.04 2.99 3.06 1whgA19 LYS 62 HE3 0.12 0.05 -0.08 -0.04 2.99 3.04 1whgA19 PRO 63 HA -0.01 0.06 0.42 -0.51 4.44 4.39 1whgA19 PRO 63 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 1whgA19 PRO 63 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1whgA19 PRO 63 HG2 0.06 0.03 0.00 -0.04 2.03 2.09 1whgA19 PRO 63 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1whgA19 PRO 63 HD2 0.18 0.09 0.19 -0.04 3.68 4.11 1whgA19 PRO 63 HD3 0.07 0.16 0.13 -0.04 3.65 3.96 1whgA19 GLY 64 H -0.10 0.02 0.14 -0.55 8.43 7.95 1whgA19 GLY 64 HA2 -0.22 -0.05 0.37 -0.51 4.01 3.59 1whgA19 GLY 64 HA3 -0.18 0.10 0.45 -0.51 4.01 3.87 1whgA19 TYR 65 H -0.06 -0.03 0.13 -0.55 8.29 7.79 1whgA19 TYR 65 HA 0.05 0.21 0.63 -0.75 4.56 4.70 1whgA19 TYR 65 HB2 -0.08 -0.09 0.05 -0.04 3.06 2.89 1whgA19 TYR 65 HB3 0.03 0.08 0.16 -0.04 2.98 3.21 1whgA19 TYR 65 HD2 0.01 -0.09 -0.19 -0.04 7.15 6.84 1whgA19 TYR 65 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 1whgA19 TRP 66 H 0.36 0.76 0.44 -0.55 7.97 8.98 1whgA19 TRP 66 HA 0.12 0.16 0.76 -0.75 4.62 4.90 1whgA19 TRP 66 HB2 -0.04 -0.02 -0.17 -0.04 3.23 2.96 1whgA19 TRP 66 HB3 0.06 -0.08 -0.10 -0.04 3.23 3.07 1whgA19 TRP 66 HD1 -0.24 0.00 -0.35 -0.04 7.22 6.59 1whgA19 TRP 66 HE1 -0.21 0.10 -0.36 -0.04 10.20 9.68 1whgA19 TRP 66 HE3 0.19 0.06 -0.40 -0.04 7.59 7.39 1whgA19 TRP 66 HZ2 0.10 -0.03 -0.08 -0.04 7.44 7.38 1whgA19 TRP 66 HZ3 0.16 0.14 -0.13 -0.04 7.13 7.26 1whgA19 TRP 66 HH2 0.13 -0.03 -0.06 -0.04 7.19 7.19 1whgA19 VAL 67 H 0.50 0.66 0.20 -0.55 8.24 9.05 1whgA19 VAL 67 HA 0.34 0.38 1.02 -0.75 4.13 5.11 1whgA19 VAL 67 HB 0.18 -0.05 -0.08 -0.04 2.12 2.12 1whgA19 VAL 67 HG13 0.14 0.02 -0.09 -0.04 0.97 0.99 1whgA19 VAL 67 HG23 0.13 -0.03 -0.25 -0.04 0.95 0.76 1whgA19 GLY 68 H 0.42 0.33 0.22 -0.55 8.43 8.86 1whgA19 GLY 68 HA2 0.20 0.18 0.72 -0.51 4.01 4.61 1whgA19 GLY 68 HA3 0.34 -0.06 0.32 -0.51 4.01 4.11 1whgA19 VAL 69 H -0.22 0.61 0.34 -0.55 8.24 8.42 1whgA19 VAL 69 HA -0.19 0.41 1.01 -0.75 4.13 4.61 1whgA19 VAL 69 HB -0.13 -0.05 -0.01 -0.04 2.12 1.89 1whgA19 VAL 69 HG13 -0.05 0.04 -0.23 -0.04 0.97 0.69 1whgA19 VAL 69 HG23 0.05 0.06 -0.38 -0.04 0.95 0.63 1whgA19 ARG 70 H -0.32 0.30 0.21 -0.55 8.46 8.10 1whgA19 ARG 70 HA -0.61 0.08 0.77 -0.75 4.34 3.82 1whgA19 ARG 70 HB2 -0.49 -0.06 -0.05 -0.04 1.90 1.26 1whgA19 ARG 70 HB3 -0.24 0.01 0.05 -0.04 1.80 1.58 1whgA19 ARG 70 HG2 -0.16 0.26 -0.11 -0.04 1.67 1.62 1whgA19 ARG 70 HG3 -0.23 -0.10 -0.10 -0.04 1.67 1.20 1whgA19 ARG 70 HD2 -0.17 -0.01 -0.05 -0.04 3.22 2.95 1whgA19 ARG 70 HD3 -0.15 -0.04 -0.07 -0.04 3.22 2.92 1whgA19 TYR 71 H -0.24 0.23 0.05 -0.55 8.29 7.78 1whgA19 TYR 71 HA -0.01 0.30 0.95 -0.75 4.56 5.05 1whgA19 TYR 71 HB2 0.05 0.15 0.04 -0.04 3.06 3.25 1whgA19 TYR 71 HB3 0.01 -0.12 0.17 -0.04 2.98 3.00 1whgA19 TYR 71 HD2 -0.02 0.10 -0.27 -0.04 7.15 6.92 1whgA19 TYR 71 HE2 -0.02 -0.06 -0.19 -0.04 6.85 6.53 1whgA19 ASP 72 H 0.16 0.14 0.22 -0.55 8.40 8.37 1whgA19 ASP 72 HA 0.05 0.13 0.58 -0.75 4.63 4.63 1whgA19 ASP 72 HB2 0.06 -0.04 0.20 -0.04 2.71 2.88 1whgA19 ASP 72 HB3 0.05 0.02 -0.00 -0.04 2.70 2.72 1whgA19 GLU 73 H 0.11 -0.01 0.10 -0.55 8.60 8.25 1whgA19 GLU 73 HA 0.15 0.21 0.70 -0.75 4.29 4.60 1whgA19 GLU 73 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 1whgA19 GLU 73 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.94 1whgA19 GLU 73 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1whgA19 GLU 73 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.22 1whgA19 PRO 74 HA -1.22 0.24 0.53 -0.51 4.44 3.48 1whgA19 PRO 74 HB2 -0.34 0.01 0.28 -0.04 2.28 2.19 1whgA19 PRO 74 HB3 -0.71 0.01 0.15 -0.04 2.02 1.43 1whgA19 PRO 74 HG2 -0.12 0.01 0.10 -0.04 2.03 1.99 1whgA19 PRO 74 HG3 -0.06 0.01 0.11 -0.04 2.03 2.05 1whgA19 PRO 74 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 1whgA19 PRO 74 HD3 0.12 0.16 0.21 -0.04 3.65 4.10 1whgA19 LEU 75 H -0.06 0.65 0.11 -0.55 8.37 8.52 1whgA19 LEU 75 HA -0.12 0.21 0.83 -0.75 4.35 4.51 1whgA19 LEU 75 HB2 -0.14 -0.02 -0.02 -0.04 1.64 1.42 1whgA19 LEU 75 HB3 -0.19 -0.02 0.15 -0.04 1.64 1.54 1whgA19 LEU 75 HG -0.13 -0.04 -0.45 -0.04 1.64 0.97 1whgA19 LEU 75 HD13 -0.20 -0.02 -0.05 -0.04 0.93 0.62 1whgA19 LEU 75 HD23 -0.24 0.01 -0.01 -0.04 0.89 0.61 1whgA19 GLY 76 H -0.07 0.39 -0.65 -0.55 8.43 7.55 1whgA19 GLY 76 HA2 0.27 0.17 0.41 -0.51 4.01 4.35 1whgA19 GLY 76 HA3 0.09 -0.14 -0.24 -0.51 4.01 3.20 1whgA19 LYS 77 H 0.01 0.12 -0.19 -0.55 8.42 7.80 1whgA19 LYS 77 HA -0.00 0.19 0.61 -0.75 4.32 4.36 1whgA19 LYS 77 HB2 0.02 -0.14 -0.03 -0.04 1.87 1.68 1whgA19 LYS 77 HB3 0.00 -0.00 -0.05 -0.04 1.79 1.70 1whgA19 LYS 77 HG2 0.04 0.20 -0.46 -0.04 1.46 1.20 1whgA19 LYS 77 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.31 1whgA19 LYS 77 HD2 0.01 -0.08 0.05 -0.04 1.69 1.62 1whgA19 LYS 77 HD3 0.01 0.17 0.09 -0.04 1.68 1.91 1whgA19 LYS 77 HE2 0.04 0.01 -0.05 -0.04 2.99 2.94 1whgA19 LYS 77 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1whgA19 ASN 78 H -0.05 0.11 0.22 -0.55 8.53 8.26 1whgA19 ASN 78 HA -0.04 0.15 0.66 -0.75 4.76 4.77 1whgA19 ASN 78 HB2 -0.25 0.18 0.15 -0.04 2.88 2.91 1whgA19 ASN 78 HB3 -0.11 -0.19 0.05 -0.04 2.79 2.50 1whgA19 ASN 78 HD21 -0.05 -0.11 0.06 -0.04 7.03 6.89 1whgA19 ASN 78 HD22 -0.05 0.10 -0.01 -0.04 7.74 7.73 1whgA19 ASP 79 H -0.04 0.03 0.17 -0.55 8.40 8.02 1whgA19 ASP 79 HA 0.06 0.28 0.87 -0.75 4.63 5.08 1whgA19 ASP 79 HB2 0.00 0.08 -0.01 -0.04 2.71 2.74 1whgA19 ASP 79 HB3 0.00 0.00 0.02 -0.04 2.70 2.68 1whgA19 GLY 80 H -0.13 -0.08 0.05 -0.55 8.43 7.73 1whgA19 GLY 80 HA2 -1.43 -0.06 0.28 -0.51 4.01 2.30 1whgA19 GLY 80 HA3 -0.49 0.38 0.84 -0.51 4.01 4.23 1whgA19 SER 81 H -0.09 0.10 -0.04 -0.55 8.46 7.89 1whgA19 SER 81 HA -0.01 0.40 0.85 -0.75 4.49 4.97 1whgA19 SER 81 HB2 -0.05 0.03 -0.08 -0.04 3.95 3.81 1whgA19 SER 81 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.78 1whgA19 VAL 82 H 0.09 0.87 0.17 -0.55 8.24 8.82 1whgA19 VAL 82 HA -0.08 0.11 0.87 -0.75 4.13 4.27 1whgA19 VAL 82 HB 0.06 0.03 0.16 -0.04 2.12 2.32 1whgA19 VAL 82 HG13 -0.44 0.01 -0.06 -0.04 0.97 0.43 1whgA19 VAL 82 HG23 -0.32 0.01 -0.11 -0.04 0.95 0.49 1whgA19 ASN 83 H -0.04 0.24 0.13 -0.55 8.53 8.31 1whgA19 ASN 83 HA -0.01 0.07 0.31 -0.75 4.76 4.37 1whgA19 ASN 83 HB2 0.03 0.17 -0.14 -0.04 2.88 2.90 1whgA19 ASN 83 HB3 0.01 0.04 0.23 -0.04 2.79 3.02 1whgA19 ASN 83 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1whgA19 ASN 83 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 1whgA19 GLY 84 H -0.02 0.06 -0.60 -0.55 8.43 7.33 1whgA19 GLY 84 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 1whgA19 GLY 84 HA3 -0.02 0.23 0.69 -0.51 4.01 4.41 1whgA19 LYS 85 H -0.01 0.41 -0.63 -0.55 8.42 7.64 1whgA19 LYS 85 HA -0.09 0.10 0.52 -0.75 4.32 4.09 1whgA19 LYS 85 HB2 -0.03 0.08 0.06 -0.04 1.87 1.94 1whgA19 LYS 85 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 1whgA19 LYS 85 HG2 -0.52 0.01 -0.11 -0.04 1.46 0.80 1whgA19 LYS 85 HG3 -0.18 0.03 0.00 -0.04 1.46 1.27 1whgA19 LYS 85 HD2 -0.07 0.03 -0.03 -0.04 1.69 1.58 1whgA19 LYS 85 HD3 -0.14 -0.07 -0.05 -0.04 1.68 1.38 1whgA19 LYS 85 HE2 -0.12 0.01 -0.05 -0.04 2.99 2.78 1whgA19 LYS 85 HE3 -0.10 0.02 -0.03 -0.04 2.99 2.84 1whgA19 ARG 86 H -0.10 0.23 0.20 -0.55 8.46 8.23 1whgA19 ARG 86 HA -0.02 0.23 0.99 -0.75 4.34 4.79 1whgA19 ARG 86 HB2 -0.04 0.00 0.00 -0.04 1.90 1.82 1whgA19 ARG 86 HB3 -0.04 0.01 0.07 -0.04 1.80 1.80 1whgA19 ARG 86 HG2 -0.09 0.15 -0.12 -0.04 1.67 1.56 1whgA19 ARG 86 HG3 -0.06 -0.11 -0.18 -0.04 1.67 1.27 1whgA19 ARG 86 HD2 0.00 -0.00 -0.24 -0.04 3.22 2.93 1whgA19 ARG 86 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.07 1whgA19 TYR 87 H 0.14 0.51 0.32 -0.55 8.29 8.72 1whgA19 TYR 87 HA -0.01 0.16 0.73 -0.75 4.56 4.68 1whgA19 TYR 87 HB2 0.16 -0.08 0.14 -0.04 3.06 3.24 1whgA19 TYR 87 HB3 0.14 -0.03 -0.03 -0.04 2.98 3.01 1whgA19 TYR 87 HD2 -0.73 0.06 -0.02 -0.04 7.15 6.41 1whgA19 TYR 87 HE2 -0.30 0.11 -0.02 -0.04 6.85 6.60 1whgA19 PHE 88 H -0.41 0.08 0.17 -0.55 8.34 7.63 1whgA19 PHE 88 HA 0.15 0.29 0.84 -0.75 4.62 5.15 1whgA19 PHE 88 HB2 0.05 -0.01 0.00 -0.04 3.15 3.16 1whgA19 PHE 88 HB3 0.15 0.01 -0.13 -0.04 3.06 3.05 1whgA19 PHE 88 HD2 0.08 0.01 -0.31 -0.04 7.28 7.01 1whgA19 PHE 88 HE2 -0.63 0.09 -0.27 -0.04 7.38 6.52 1whgA19 PHE 88 HZ -0.46 0.07 -0.38 -0.04 7.32 6.50 1whgA19 GLU 89 H 0.27 0.18 0.04 -0.55 8.60 8.55 1whgA19 GLU 89 HA 0.08 0.19 0.93 -0.75 4.29 4.74 1whgA19 GLU 89 HB2 0.09 -0.01 0.16 -0.04 2.09 2.29 1whgA19 GLU 89 HB3 0.06 0.01 0.05 -0.04 1.99 2.07 1whgA19 GLU 89 HG2 0.04 0.00 -0.04 -0.04 2.34 2.30 1whgA19 GLU 89 HG3 0.04 0.06 -0.13 -0.04 2.34 2.27 1whgA19 CYS 90 H 0.17 0.37 0.12 -0.55 8.50 8.61 1whgA19 CYS 90 HA 0.05 0.09 0.63 -0.75 4.58 4.59 1whgA19 CYS 90 HB2 0.40 -0.06 -0.14 -0.04 2.97 3.12 1whgA19 CYS 90 HB3 0.06 -0.00 0.02 -0.04 2.97 3.00 1whgA19 GLN 91 H 0.01 0.08 0.10 -0.55 8.47 8.12 1whgA19 GLN 91 HA 0.08 0.08 0.46 -0.75 4.36 4.23 1whgA19 GLN 91 HB2 0.05 -0.01 0.13 -0.04 2.15 2.28 1whgA19 GLN 91 HB3 0.33 0.17 0.03 -0.04 2.02 2.51 1whgA19 GLN 91 HG2 0.12 0.03 0.11 -0.04 2.40 2.62 1whgA19 GLN 91 HG3 0.07 0.00 0.13 -0.04 2.39 2.55 1whgA19 GLN 91 HE21 0.08 0.01 0.03 -0.04 6.97 7.05 1whgA19 GLN 91 HE22 0.05 0.00 0.01 -0.04 7.69 7.71 1whgA19 ALA 92 H 0.11 0.09 0.15 -0.55 8.40 8.20 1whgA19 ALA 92 HA 0.07 0.15 0.67 -0.75 4.34 4.47 1whgA19 ALA 92 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1whgA19 LYS 93 H 0.00 0.26 -0.11 -0.55 8.42 8.02 1whgA19 LYS 93 HA -0.06 0.03 -0.10 -0.75 4.32 3.44 1whgA19 LYS 93 HB2 -0.15 0.17 -0.32 -0.04 1.87 1.52 1whgA19 LYS 93 HB3 -0.21 0.07 0.07 -0.04 1.79 1.68 1whgA19 LYS 93 HG2 -0.07 0.04 -0.08 -0.04 1.46 1.31 1whgA19 LYS 93 HG3 -0.06 0.07 -0.13 -0.04 1.46 1.30 1whgA19 LYS 93 HD2 -0.03 0.03 -0.09 -0.04 1.69 1.57 1whgA19 LYS 93 HD3 -0.03 -0.16 -0.22 -0.04 1.68 1.23 1whgA19 LYS 93 HE2 -0.01 -0.06 -0.13 -0.04 2.99 2.74 1whgA19 LYS 93 HE3 -0.05 0.09 -0.23 -0.04 2.99 2.75 1whgA19 TYR 94 H 0.06 0.23 -0.24 -0.55 8.29 7.79 1whgA19 TYR 94 HA 0.04 0.16 0.74 -0.75 4.56 4.75 1whgA19 TYR 94 HB2 -0.00 0.11 -0.28 -0.04 3.06 2.84 1whgA19 TYR 94 HB3 -0.06 -0.01 -0.12 -0.04 2.98 2.75 1whgA19 TYR 94 HD2 0.02 -0.00 -0.34 -0.04 7.15 6.78 1whgA19 TYR 94 HE2 0.01 0.02 -0.22 -0.04 6.85 6.62 1whgA19 GLY 95 H 0.08 0.30 0.02 -0.55 8.43 8.28 1whgA19 GLY 95 HA2 -0.55 0.25 0.76 -0.51 4.01 3.95 1whgA19 GLY 95 HA3 -0.59 0.02 0.16 -0.51 4.01 3.08 1whgA19 ALA 96 H -0.52 0.69 0.33 -0.55 8.40 8.35 1whgA19 ALA 96 HA -0.17 -0.04 0.94 -0.75 4.34 4.32 1whgA19 ALA 96 HB3 0.12 0.05 -0.06 -0.04 1.41 1.47 1whgA19 PHE 97 H 0.03 0.15 0.08 -0.55 8.34 8.04 1whgA19 PHE 97 HA 0.13 0.18 0.87 -0.75 4.62 5.05 1whgA19 PHE 97 HB2 -0.26 -0.03 0.12 -0.04 3.15 2.94 1whgA19 PHE 97 HB3 -0.14 0.08 -0.07 -0.04 3.06 2.89 1whgA19 PHE 97 HD2 -0.19 0.03 -0.13 -0.04 7.28 6.95 1whgA19 PHE 97 HE2 -0.18 -0.05 -0.11 -0.04 7.38 7.00 1whgA19 PHE 97 HZ -0.45 0.01 -0.05 -0.04 7.32 6.79 1whgA19 VAL 98 H 0.39 0.48 0.15 -0.55 8.24 8.71 1whgA19 VAL 98 HA 0.47 0.20 0.86 -0.75 4.13 4.91 1whgA19 VAL 98 HB 0.16 -0.04 0.05 -0.04 2.12 2.24 1whgA19 VAL 98 HG13 0.20 -0.00 -0.27 -0.04 0.97 0.86 1whgA19 VAL 98 HG23 0.17 0.03 -0.15 -0.04 0.95 0.95 1whgA19 LYS 99 H 0.07 0.15 0.12 -0.55 8.42 8.21 1whgA19 LYS 99 HA -0.17 0.27 0.83 -0.75 4.32 4.50 1whgA19 LYS 99 HB2 -0.12 -0.06 0.07 -0.04 1.87 1.72 1whgA19 LYS 99 HB3 -0.24 0.00 0.07 -0.04 1.79 1.58 1whgA19 LYS 99 HG2 -0.38 -0.06 -0.05 -0.04 1.46 0.92 1whgA19 LYS 99 HG3 -0.36 0.01 -0.00 -0.04 1.46 1.07 1whgA19 LYS 99 HD2 -1.17 0.10 0.02 -0.04 1.69 0.60 1whgA19 LYS 99 HD3 -2.78 -0.00 -0.10 -0.04 1.68 -1.25 1whgA19 LYS 99 HE2 -0.44 -0.14 0.01 -0.04 2.99 2.37 1whgA19 LYS 99 HE3 -0.74 0.23 0.07 -0.04 2.99 2.51 1whgA19 PRO 100 HA 0.03 0.15 0.31 -0.51 4.44 4.42 1whgA19 PRO 100 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 1whgA19 PRO 100 HB3 -0.01 0.14 -0.10 -0.04 2.02 2.00 1whgA19 PRO 100 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 1whgA19 PRO 100 HG3 0.03 0.12 -0.09 -0.04 2.03 2.05 1whgA19 PRO 100 HD2 -0.12 0.09 0.12 -0.04 3.68 3.73 1whgA19 PRO 100 HD3 -0.02 0.17 0.01 -0.04 3.65 3.77 1whgA19 SER 101 H -0.04 0.09 -0.17 -0.55 8.46 7.80 1whgA19 SER 101 HA -0.01 0.13 0.32 -0.75 4.49 4.17 1whgA19 SER 101 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.86 1whgA19 SER 101 HB3 -0.03 0.02 -0.10 -0.04 3.93 3.78 1whgA19 ALA 102 H -0.01 0.15 -0.78 -0.55 8.40 7.21 1whgA19 ALA 102 HA 0.02 0.11 0.63 -0.75 4.34 4.34 1whgA19 ALA 102 HB3 0.04 -0.06 0.13 -0.04 1.41 1.48 1whgA19 VAL 103 H 0.03 0.42 -0.22 -0.55 8.24 7.92 1whgA19 VAL 103 HA 0.05 0.16 0.91 -0.75 4.13 4.50 1whgA19 VAL 103 HB 0.04 -0.01 0.11 -0.04 2.12 2.22 1whgA19 VAL 103 HG13 0.05 0.00 -0.25 -0.04 0.97 0.73 1whgA19 VAL 103 HG23 0.09 -0.04 -0.36 -0.04 0.95 0.60 1whgA19 THR 104 H 0.04 0.48 0.09 -0.55 8.28 8.33 1whgA19 THR 104 HA 0.02 0.15 0.77 -0.75 4.39 4.58 1whgA19 THR 104 HB 0.02 -0.13 0.09 -0.04 4.32 4.26 1whgA19 THR 104 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1whgA19 VAL 105 H 0.01 0.22 0.13 -0.55 8.24 8.05 1whgA19 VAL 105 HA 0.02 0.04 0.65 -0.75 4.13 4.08 1whgA19 VAL 105 HB 0.01 -0.00 0.07 -0.04 2.12 2.15 1whgA19 VAL 105 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1whgA19 VAL 105 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1whgA19 GLY 106 H 0.01 0.26 0.35 -0.55 8.43 8.51 1whgA19 GLY 106 HA2 0.01 0.10 0.65 -0.51 4.01 4.26 1whgA19 GLY 106 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 1whgA19 ASP 107 H 0.01 0.22 0.19 -0.55 8.40 8.26 1whgA19 ASP 107 HA 0.00 0.19 0.71 -0.75 4.63 4.79 1whgA19 ASP 107 HB2 0.00 -0.06 -0.16 -0.04 2.71 2.45 1whgA19 ASP 107 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1whgA19 SER 108 H 0.00 0.22 0.15 -0.55 8.46 8.28 1whgA19 SER 108 HA 0.00 0.14 0.87 -0.75 4.49 4.74 1whgA19 SER 108 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 1whgA19 SER 108 HB3 0.00 0.21 -0.14 -0.04 3.93 3.96 1whgA19 GLY 109 H 0.00 0.09 0.09 -0.55 8.43 8.06 1whgA19 GLY 109 HA2 0.00 0.04 0.44 -0.51 4.01 3.99 1whgA19 GLY 109 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 1whgA19 PRO 110 HA -0.00 0.05 0.43 -0.51 4.44 4.42 1whgA19 PRO 110 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 1whgA19 PRO 110 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1whgA19 PRO 110 HG2 -0.00 0.06 -0.00 -0.04 2.03 2.04 1whgA19 PRO 110 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1whgA19 PRO 110 HD2 -0.00 0.01 0.19 -0.04 3.68 3.84 1whgA19 PRO 110 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 1whgA19 SER 111 H -0.00 0.08 0.14 -0.55 8.46 8.13 1whgA19 SER 111 HA -0.00 -0.03 0.32 -0.75 4.49 4.02 1whgA19 SER 111 HB2 -0.00 0.16 -0.37 -0.04 3.95 3.70 1whgA19 SER 111 HB3 -0.00 -0.00 0.24 -0.04 3.93 4.12 1whgA19 SER 112 H -0.00 0.10 -0.07 -0.55 8.46 7.94 1whgA19 SER 112 HA -0.00 -0.03 0.49 -0.75 4.49 4.19 1whgA19 SER 112 HB2 0.00 0.29 -0.29 -0.04 3.95 3.91 1whgA19 SER 112 HB3 0.00 -0.07 -0.04 -0.04 3.93 3.78 1whgA19 GLY 113 H 0.00 0.12 0.03 -0.55 8.43 8.03 1whgA19 GLY 113 HA2 0.00 0.16 0.31 -0.51 4.01 3.98 1whgA19 GLY 113 HA3 0.00 0.06 0.19 -0.51 4.01 3.75