============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 17 1.000 6.999 -8.150 -6.736 -99.200 -91.000 HIS 19 0.900 13.896 -6.934 -12.252 -99.200 -91.000 PHE 24 1.000 7.647 -1.279 -6.248 -99.200 -91.000 PHE 41 1.000 7.293 -8.152 3.717 -99.200 -91.000 TRP 61 1.040 2.451 3.797 -4.070 -99.200 -91.000 TRP6 61 1.020 4.457 2.896 -4.922 -99.200 -91.000 TYR 62 0.840 -2.589 1.538 0.866 -99.200 -91.000 HIS 73 0.900 -13.584 6.097 -10.057 -99.200 -91.000 PHE 82 1.000 -6.467 -6.792 -14.942 -99.200 -91.000 PHE 87 1.000 -4.259 0.132 -4.603 -99.200 -91.000 TYR 97 0.840 -7.832 14.073 2.108 -99.200 -91.000 HIS 99 0.900 -8.508 9.064 -7.197 -99.200 -91.000 PHE 111 1.000 -3.866 -5.922 -2.282 -99.200 -91.000 TYR 119 0.840 6.341 6.363 -2.572 -99.200 -91.000 TRP 120 1.040 9.883 14.100 -0.206 -99.200 -91.000 TRP6 120 1.020 10.988 14.966 1.690 -99.200 -91.000 HIS 125 0.900 18.719 12.687 -5.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d93A17 GLY 1 HA2 0.00 -0.12 0.20 -0.51 4.01 3.58 2d93A17 GLY 1 HA3 0.00 0.00 0.11 -0.51 4.01 3.62 2d93A17 SER 2 H 0.01 -0.06 0.12 -0.55 8.46 7.98 2d93A17 SER 2 HA 0.02 0.26 0.92 -0.75 4.49 4.94 2d93A17 SER 2 HB2 0.02 -0.09 0.12 -0.04 3.95 3.96 2d93A17 SER 2 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 2d93A17 SER 3 H 0.01 -0.09 0.14 -0.55 8.46 7.98 2d93A17 SER 3 HA 0.02 -0.03 0.40 -0.75 4.49 4.13 2d93A17 SER 3 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2d93A17 SER 3 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 2d93A17 GLY 4 H 0.02 0.01 0.19 -0.55 8.43 8.11 2d93A17 GLY 4 HA2 0.02 -0.08 0.42 -0.51 4.01 3.87 2d93A17 GLY 4 HA3 0.01 0.08 0.44 -0.51 4.01 4.04 2d93A17 SER 5 H 0.02 0.03 0.15 -0.55 8.46 8.11 2d93A17 SER 5 HA 0.02 0.20 0.64 -0.75 4.49 4.59 2d93A17 SER 5 HB2 0.02 0.00 0.03 -0.04 3.95 3.95 2d93A17 SER 5 HB3 0.06 0.02 0.07 -0.04 3.93 4.04 2d93A17 SER 6 H -0.04 0.15 0.13 -0.55 8.46 8.16 2d93A17 SER 6 HA -0.02 0.12 0.72 -0.75 4.49 4.55 2d93A17 SER 6 HB2 -0.04 0.12 0.06 -0.04 3.95 4.06 2d93A17 SER 6 HB3 -0.06 -0.04 0.12 -0.04 3.93 3.91 2d93A17 GLY 7 H -0.02 0.18 0.11 -0.55 8.43 8.16 2d93A17 GLY 7 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 2d93A17 GLY 7 HA3 -0.03 0.20 0.80 -0.51 4.01 4.48 2d93A17 ASP 8 H -0.01 0.13 0.10 -0.55 8.40 8.08 2d93A17 ASP 8 HA -0.00 0.17 0.53 -0.75 4.63 4.57 2d93A17 ASP 8 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 2d93A17 ASP 8 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 2d93A17 ASP 9 H -0.01 0.09 -0.12 -0.55 8.40 7.81 2d93A17 ASP 9 HA 0.00 0.20 0.83 -0.75 4.63 4.90 2d93A17 ASP 9 HB2 -0.00 0.03 0.14 -0.04 2.71 2.83 2d93A17 ASP 9 HB3 0.00 -0.09 0.09 -0.04 2.70 2.66 2d93A17 ASP 10 H -0.00 0.28 -0.18 -0.55 8.40 7.95 2d93A17 ASP 10 HA -0.02 0.17 0.57 -0.75 4.63 4.60 2d93A17 ASP 10 HB2 -0.02 0.16 -0.12 -0.04 2.71 2.68 2d93A17 ASP 10 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 2d93A17 ILE 11 H 0.02 0.12 0.01 -0.55 8.25 7.84 2d93A17 ILE 11 HA 0.04 0.17 0.36 -0.75 4.18 3.99 2d93A17 ILE 11 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 2d93A17 ILE 11 HG12 0.05 0.07 0.02 -0.04 1.49 1.59 2d93A17 ILE 11 HG13 0.03 -0.04 0.05 -0.04 1.21 1.22 2d93A17 ILE 11 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 2d93A17 ILE 11 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 2d93A17 GLU 12 H 0.01 0.06 -0.33 -0.55 8.60 7.80 2d93A17 GLU 12 HA 0.02 0.05 0.33 -0.75 4.29 3.93 2d93A17 GLU 12 HB2 0.01 0.06 -0.00 -0.04 2.09 2.11 2d93A17 GLU 12 HB3 0.01 0.06 -0.05 -0.04 1.99 1.98 2d93A17 GLU 12 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2d93A17 GLU 12 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2d93A17 GLN 13 H 0.00 0.26 -0.27 -0.55 8.47 7.92 2d93A17 GLN 13 HA 0.01 0.01 0.33 -0.75 4.36 3.96 2d93A17 GLN 13 HB2 -0.02 0.14 0.07 -0.04 2.15 2.30 2d93A17 GLN 13 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2d93A17 GLN 13 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 2d93A17 GLN 13 HG3 -0.01 0.06 0.09 -0.04 2.39 2.49 2d93A17 GLN 13 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2d93A17 GLN 13 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.64 2d93A17 LEU 14 H 0.02 0.19 -1.00 -0.55 8.37 7.03 2d93A17 LEU 14 HA 0.05 0.10 0.63 -0.75 4.35 4.38 2d93A17 LEU 14 HB2 0.04 0.09 0.09 -0.04 1.64 1.82 2d93A17 LEU 14 HB3 0.05 0.02 0.11 -0.04 1.64 1.78 2d93A17 LEU 14 HG 0.06 -0.00 0.01 -0.04 1.64 1.67 2d93A17 LEU 14 HD13 0.20 -0.00 -0.06 -0.04 0.93 1.02 2d93A17 LEU 14 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.81 2d93A17 LEU 15 H 0.03 0.67 0.16 -0.55 8.37 8.68 2d93A17 LEU 15 HA -0.02 0.04 0.38 -0.75 4.35 4.00 2d93A17 LEU 15 HB2 0.03 0.09 0.22 -0.04 1.64 1.95 2d93A17 LEU 15 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.60 2d93A17 LEU 15 HG 0.01 0.06 -0.05 -0.04 1.64 1.62 2d93A17 LEU 15 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2d93A17 LEU 15 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 2d93A17 GLU 16 H 0.02 0.38 0.01 -0.55 8.60 8.47 2d93A17 GLU 16 HA -0.13 -0.00 0.28 -0.75 4.29 3.69 2d93A17 GLU 16 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 2d93A17 GLU 16 HB3 0.06 -0.01 0.07 -0.04 1.99 2.07 2d93A17 GLU 16 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 2d93A17 GLU 16 HG3 0.01 0.12 -0.31 -0.04 2.34 2.11 2d93A17 PHE 17 H 0.05 0.14 -0.97 -0.55 8.34 7.02 2d93A17 PHE 17 HA -0.16 0.03 0.49 -0.75 4.62 4.23 2d93A17 PHE 17 HB2 -0.06 -0.04 0.08 -0.04 3.15 3.08 2d93A17 PHE 17 HB3 -0.07 0.19 0.14 -0.04 3.06 3.28 2d93A17 PHE 17 HD2 -0.04 0.05 0.00 -0.04 7.28 7.25 2d93A17 PHE 17 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2d93A17 PHE 17 HZ 0.04 0.01 -0.00 -0.04 7.32 7.33 2d93A17 MET 18 H -0.08 0.53 0.11 -0.55 8.47 8.48 2d93A17 MET 18 HA -0.52 0.00 0.39 -0.75 4.52 3.64 2d93A17 MET 18 HB2 -0.17 0.07 0.24 -0.04 2.15 2.25 2d93A17 MET 18 HB3 -0.38 -0.05 -0.07 -0.04 2.03 1.49 2d93A17 MET 18 HG2 -0.14 0.07 0.01 -0.04 2.63 2.53 2d93A17 MET 18 HG3 -0.24 -0.06 -0.07 -0.04 2.56 2.16 2d93A17 MET 18 HE3 -0.43 -0.02 -0.02 -0.04 2.10 1.59 2d93A17 HIS 19 H -0.19 0.43 -0.18 -0.55 8.41 7.93 2d93A17 HIS 19 HA 0.01 0.12 0.32 -0.75 4.63 4.32 2d93A17 HIS 19 HB2 0.01 -0.00 0.03 -0.04 3.26 3.25 2d93A17 HIS 19 HB3 -0.01 -0.09 -0.03 -0.04 3.20 3.02 2d93A17 HIS 19 HD2 0.00 -0.12 -0.14 -0.04 6.97 6.66 2d93A17 HIS 19 HE1 0.02 -0.07 -0.03 -0.04 7.75 7.62 2d93A17 GLN 20 H -0.44 0.20 -0.63 -0.55 8.47 7.05 2d93A17 GLN 20 HA 0.13 -0.03 0.39 -0.75 4.36 4.11 2d93A17 GLN 20 HB2 -0.22 0.16 0.25 -0.04 2.15 2.30 2d93A17 GLN 20 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.93 2d93A17 GLN 20 HG2 -0.18 0.04 0.07 -0.04 2.40 2.29 2d93A17 GLN 20 HG3 -0.06 -0.09 -0.00 -0.04 2.39 2.20 2d93A17 GLN 20 HE21 0.05 0.00 0.01 -0.04 6.97 6.99 2d93A17 GLN 20 HE22 0.05 -0.05 0.02 -0.04 7.69 7.67 2d93A17 LEU 21 H -0.09 0.31 -0.67 -0.55 8.37 7.37 2d93A17 LEU 21 HA -0.01 0.18 0.91 -0.75 4.35 4.68 2d93A17 LEU 21 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 2d93A17 LEU 21 HB3 -0.04 -0.05 0.16 -0.04 1.64 1.67 2d93A17 LEU 21 HG -0.60 0.26 -0.01 -0.04 1.64 1.24 2d93A17 LEU 21 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.69 2d93A17 LEU 21 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2d93A17 PRO 22 HA 0.06 0.14 0.48 -0.51 4.44 4.60 2d93A17 PRO 22 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 2d93A17 PRO 22 HB3 0.05 0.05 0.12 -0.04 2.02 2.19 2d93A17 PRO 22 HG2 0.04 0.04 0.12 -0.04 2.03 2.20 2d93A17 PRO 22 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2d93A17 PRO 22 HD2 0.02 0.15 0.36 -0.04 3.68 4.16 2d93A17 PRO 22 HD3 0.03 0.24 0.27 -0.04 3.65 4.15 2d93A17 ALA 23 H 0.02 0.32 0.03 -0.55 8.40 8.22 2d93A17 ALA 23 HA 0.07 0.04 0.40 -0.75 4.34 4.09 2d93A17 ALA 23 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 2d93A17 PHE 24 H 0.10 0.11 -0.58 -0.55 8.34 7.42 2d93A17 PHE 24 HA 0.18 0.08 0.70 -0.75 4.62 4.83 2d93A17 PHE 24 HB2 -0.05 0.19 0.12 -0.04 3.15 3.37 2d93A17 PHE 24 HB3 0.02 -0.05 -0.15 -0.04 3.06 2.83 2d93A17 PHE 24 HD2 0.01 0.04 0.01 -0.04 7.28 7.29 2d93A17 PHE 24 HE2 0.20 -0.01 -0.10 -0.04 7.38 7.43 2d93A17 PHE 24 HZ -0.13 -0.02 -0.13 -0.04 7.32 6.99 2d93A17 ALA 25 H 0.15 0.21 -0.13 -0.55 8.40 8.09 2d93A17 ALA 25 HA 0.12 0.03 0.38 -0.75 4.34 4.11 2d93A17 ALA 25 HB3 0.08 0.05 0.13 -0.04 1.41 1.62 2d93A17 ASN 26 H 0.11 0.16 -0.57 -0.55 8.53 7.68 2d93A17 ASN 26 HA 0.05 -0.03 0.31 -0.75 4.76 4.34 2d93A17 ASN 26 HB2 0.08 0.09 -0.01 -0.04 2.88 3.00 2d93A17 ASN 26 HB3 0.04 -0.06 -0.05 -0.04 2.79 2.67 2d93A17 ASN 26 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 2d93A17 ASN 26 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.67 2d93A17 MET 27 H 0.15 0.37 -0.31 -0.55 8.47 8.13 2d93A17 MET 27 HA 0.06 0.05 0.65 -0.75 4.52 4.52 2d93A17 MET 27 HB2 0.16 0.09 -0.02 -0.04 2.15 2.33 2d93A17 MET 27 HB3 0.08 -0.18 0.11 -0.04 2.03 2.00 2d93A17 MET 27 HG2 0.08 -0.02 -0.03 -0.04 2.63 2.62 2d93A17 MET 27 HG3 0.20 0.04 0.02 -0.04 2.56 2.77 2d93A17 MET 27 HE3 0.46 0.00 -0.01 -0.04 2.10 2.51 2d93A17 THR 28 H 0.03 0.01 0.15 -0.55 8.28 7.93 2d93A17 THR 28 HA 0.03 0.35 0.84 -0.75 4.39 4.86 2d93A17 THR 28 HB 0.02 0.16 0.03 -0.04 4.32 4.49 2d93A17 THR 28 HG23 0.00 -0.06 -0.01 -0.04 1.22 1.11 2d93A17 MET 29 H 0.01 0.21 0.11 -0.55 8.47 8.26 2d93A17 MET 29 HA 0.02 0.09 0.30 -0.75 4.52 4.17 2d93A17 MET 29 HB2 0.00 -0.05 0.15 -0.04 2.15 2.21 2d93A17 MET 29 HB3 0.01 0.04 -0.02 -0.04 2.03 2.01 2d93A17 MET 29 HG2 0.01 0.04 0.09 -0.04 2.63 2.72 2d93A17 MET 29 HG3 0.01 0.03 0.03 -0.04 2.56 2.59 2d93A17 MET 29 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.07 2d93A17 SER 30 H -0.00 0.10 -0.15 -0.55 8.46 7.86 2d93A17 SER 30 HA -0.01 0.05 0.31 -0.75 4.49 4.09 2d93A17 SER 30 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 2d93A17 SER 30 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.88 2d93A17 VAL 31 H -0.01 0.07 -0.15 -0.55 8.24 7.60 2d93A17 VAL 31 HA -0.01 0.03 0.33 -0.75 4.13 3.72 2d93A17 VAL 31 HB 0.03 0.02 0.15 -0.04 2.12 2.27 2d93A17 VAL 31 HG13 0.08 0.01 -0.14 -0.04 0.97 0.87 2d93A17 VAL 31 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 2d93A17 ARG 32 H 0.00 0.55 -0.19 -0.55 8.46 8.28 2d93A17 ARG 32 HA -0.08 -0.01 0.30 -0.75 4.34 3.79 2d93A17 ARG 32 HB2 -0.03 0.10 0.08 -0.04 1.90 2.01 2d93A17 ARG 32 HB3 -0.11 -0.06 -0.04 -0.04 1.80 1.54 2d93A17 ARG 32 HG2 -0.16 -0.01 -0.14 -0.04 1.67 1.32 2d93A17 ARG 32 HG3 0.00 0.06 -0.19 -0.04 1.67 1.50 2d93A17 ARG 32 HD2 0.02 -0.14 -0.35 -0.04 3.22 2.71 2d93A17 ARG 32 HD3 -0.02 -0.07 -0.20 -0.04 3.22 2.89 2d93A17 ARG 33 H -0.01 0.75 -0.14 -0.55 8.46 8.51 2d93A17 ARG 33 HA -0.01 -0.05 0.39 -0.75 4.34 3.91 2d93A17 ARG 33 HB2 -0.01 0.19 0.17 -0.04 1.90 2.21 2d93A17 ARG 33 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 2d93A17 ARG 33 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 2d93A17 ARG 33 HG3 -0.00 0.01 -0.06 -0.04 1.67 1.58 2d93A17 ARG 33 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 2d93A17 ARG 33 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 2d93A17 GLU 34 H -0.01 0.63 0.02 -0.55 8.60 8.70 2d93A17 GLU 34 HA -0.01 0.01 0.40 -0.75 4.29 3.93 2d93A17 GLU 34 HB2 -0.01 0.10 0.20 -0.04 2.09 2.34 2d93A17 GLU 34 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2d93A17 GLU 34 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.25 2d93A17 GLU 34 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.34 2d93A17 LEU 35 H 0.02 0.77 -0.04 -0.55 8.37 8.57 2d93A17 LEU 35 HA 0.06 -0.02 0.33 -0.75 4.35 3.96 2d93A17 LEU 35 HB2 0.02 0.17 0.10 -0.04 1.64 1.88 2d93A17 LEU 35 HB3 0.09 -0.04 -0.09 -0.04 1.64 1.56 2d93A17 LEU 35 HG 0.11 0.02 0.00 -0.04 1.64 1.73 2d93A17 LEU 35 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.01 2d93A17 LEU 35 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.11 2d93A17 CYS 36 H -0.02 0.56 -0.22 -0.55 8.50 8.27 2d93A17 CYS 36 HA -0.06 -0.02 0.31 -0.75 4.58 4.05 2d93A17 CYS 36 HB2 -0.02 0.05 0.13 -0.04 2.97 3.09 2d93A17 CYS 36 HB3 -0.01 0.18 0.07 -0.04 2.97 3.17 2d93A17 SER 37 H -0.01 0.44 -0.93 -0.55 8.46 7.41 2d93A17 SER 37 HA -0.01 0.01 0.56 -0.75 4.49 4.29 2d93A17 SER 37 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 2d93A17 SER 37 HB3 -0.00 0.03 0.12 -0.04 3.93 4.03 2d93A17 VAL 38 H -0.01 0.53 0.09 -0.55 8.24 8.29 2d93A17 VAL 38 HA -0.03 0.17 0.86 -0.75 4.13 4.37 2d93A17 VAL 38 HB 0.01 -0.13 0.22 -0.04 2.12 2.18 2d93A17 VAL 38 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2d93A17 VAL 38 HG23 0.04 0.04 0.02 -0.04 0.95 1.01 2d93A17 MET 39 H -0.11 0.24 -0.41 -0.55 8.47 7.65 2d93A17 MET 39 HA -0.13 0.14 0.79 -0.75 4.52 4.56 2d93A17 MET 39 HB2 -0.21 0.05 0.06 -0.04 2.15 2.01 2d93A17 MET 39 HB3 -0.27 -0.01 -0.10 -0.04 2.03 1.60 2d93A17 MET 39 HG2 -0.02 0.08 -0.39 -0.04 2.63 2.25 2d93A17 MET 39 HG3 -0.06 -0.08 -0.45 -0.04 2.56 1.92 2d93A17 MET 39 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.93 2d93A17 ILE 40 H -0.18 0.58 0.36 -0.55 8.25 8.46 2d93A17 ILE 40 HA -0.23 0.12 0.66 -0.75 4.18 3.98 2d93A17 ILE 40 HB -0.11 -0.13 0.09 -0.04 1.89 1.70 2d93A17 ILE 40 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 2d93A17 ILE 40 HG13 -0.10 0.16 -0.01 -0.04 1.21 1.22 2d93A17 ILE 40 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 2d93A17 ILE 40 HD13 -0.07 -0.05 -0.09 -0.04 0.88 0.63 2d93A17 PHE 41 H -0.05 0.16 0.19 -0.55 8.34 8.08 2d93A17 PHE 41 HA -0.01 0.17 0.87 -0.75 4.62 4.90 2d93A17 PHE 41 HB2 -0.01 -0.01 0.17 -0.04 3.15 3.26 2d93A17 PHE 41 HB3 -0.02 -0.00 0.00 -0.04 3.06 3.00 2d93A17 PHE 41 HD2 -0.03 0.01 0.02 -0.04 7.28 7.24 2d93A17 PHE 41 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.26 2d93A17 PHE 41 HZ -0.03 -0.05 -0.04 -0.04 7.32 7.16 2d93A17 GLU 42 H 0.17 0.47 0.34 -0.55 8.60 9.03 2d93A17 GLU 42 HA 0.11 0.13 0.78 -0.75 4.29 4.55 2d93A17 GLU 42 HB2 0.14 0.06 -0.15 -0.04 2.09 2.09 2d93A17 GLU 42 HB3 0.13 -0.05 -0.09 -0.04 1.99 1.94 2d93A17 GLU 42 HG2 0.07 -0.03 -0.15 -0.04 2.34 2.18 2d93A17 GLU 42 HG3 0.07 0.16 -0.06 -0.04 2.34 2.47 2d93A17 VAL 43 H 0.10 0.23 0.11 -0.55 8.24 8.13 2d93A17 VAL 43 HA 0.15 0.14 0.90 -0.75 4.13 4.56 2d93A17 VAL 43 HB 0.02 0.05 -0.10 -0.04 2.12 2.05 2d93A17 VAL 43 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2d93A17 VAL 43 HG23 0.02 0.06 -0.32 -0.04 0.95 0.68 2d93A17 VAL 44 H 0.23 0.67 0.22 -0.55 8.24 8.81 2d93A17 VAL 44 HA 0.08 0.08 0.80 -0.75 4.13 4.34 2d93A17 VAL 44 HB 0.23 -0.02 0.09 -0.04 2.12 2.38 2d93A17 VAL 44 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.82 2d93A17 VAL 44 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.85 2d93A17 GLU 45 H 0.04 0.18 0.21 -0.55 8.60 8.49 2d93A17 GLU 45 HA 0.03 0.01 0.80 -0.75 4.29 4.38 2d93A17 GLU 45 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 2d93A17 GLU 45 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2d93A17 GLU 45 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 2d93A17 GLU 45 HG3 0.01 0.05 0.00 -0.04 2.34 2.37 2d93A17 GLN 46 H 0.03 0.03 0.09 -0.55 8.47 8.08 2d93A17 GLN 46 HA 0.02 0.08 0.66 -0.75 4.36 4.36 2d93A17 GLN 46 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 2d93A17 GLN 46 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 2d93A17 GLN 46 HG2 0.02 -0.15 0.17 -0.04 2.40 2.40 2d93A17 GLN 46 HG3 0.01 0.07 0.03 -0.04 2.39 2.46 2d93A17 GLN 46 HE21 0.01 -0.05 0.05 -0.04 6.97 6.94 2d93A17 GLN 46 HE22 0.00 0.04 0.03 -0.04 7.69 7.71 2d93A17 ALA 47 H 0.02 0.12 0.11 -0.55 8.40 8.11 2d93A17 ALA 47 HA 0.04 0.17 0.11 -0.75 4.34 3.90 2d93A17 ALA 47 HB3 0.02 -0.02 -0.23 -0.04 1.41 1.14 2d93A17 GLY 48 H 0.02 0.17 -0.14 -0.55 8.43 7.93 2d93A17 GLY 48 HA2 -0.01 0.22 0.28 -0.51 4.01 3.99 2d93A17 GLY 48 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 2d93A17 ALA 49 H 0.00 -0.01 -0.36 -0.55 8.40 7.49 2d93A17 ALA 49 HA -0.03 0.11 0.56 -0.75 4.34 4.23 2d93A17 ALA 49 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.42 2d93A17 ILE 50 H -0.05 0.14 0.17 -0.55 8.25 7.95 2d93A17 ILE 50 HA -0.11 0.26 0.79 -0.75 4.18 4.36 2d93A17 ILE 50 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 2d93A17 ILE 50 HG12 -0.06 -0.02 0.03 -0.04 1.49 1.40 2d93A17 ILE 50 HG13 -0.07 0.04 -0.00 -0.04 1.21 1.13 2d93A17 ILE 50 HG23 -0.11 -0.05 -0.04 -0.04 0.93 0.69 2d93A17 ILE 50 HD13 -0.04 0.02 0.10 -0.04 0.88 0.92 2d93A17 ILE 51 H -0.20 0.64 0.30 -0.55 8.25 8.43 2d93A17 ILE 51 HA -0.22 0.11 0.53 -0.75 4.18 3.84 2d93A17 ILE 51 HB -0.38 -0.07 -0.06 -0.04 1.89 1.33 2d93A17 ILE 51 HG12 -0.25 0.09 -0.25 -0.04 1.49 1.04 2d93A17 ILE 51 HG13 -0.38 -0.05 -0.19 -0.04 1.21 0.55 2d93A17 ILE 51 HG23 -0.35 -0.00 -0.12 -0.04 0.93 0.41 2d93A17 ILE 51 HD13 -0.36 -0.01 -0.24 -0.04 0.88 0.22 2d93A17 LEU 52 H -0.24 0.15 0.20 -0.55 8.37 7.94 2d93A17 LEU 52 HA -0.18 0.24 0.68 -0.75 4.35 4.34 2d93A17 LEU 52 HB2 -0.28 -0.10 -0.06 -0.04 1.64 1.15 2d93A17 LEU 52 HB3 -0.19 -0.01 0.08 -0.04 1.64 1.48 2d93A17 LEU 52 HG -0.45 0.07 -0.56 -0.04 1.64 0.66 2d93A17 LEU 52 HD13 -0.21 -0.01 -0.13 -0.04 0.93 0.54 2d93A17 LEU 52 HD23 -0.29 0.01 0.04 -0.04 0.89 0.61 2d93A17 GLU 53 H -0.11 0.22 0.14 -0.55 8.60 8.31 2d93A17 GLU 53 HA -0.10 0.11 0.94 -0.75 4.29 4.49 2d93A17 GLU 53 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.96 2d93A17 GLU 53 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.93 2d93A17 GLU 53 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.23 2d93A17 GLU 53 HG3 -0.08 -0.05 -0.50 -0.04 2.34 1.68 2d93A17 ASP 54 H -0.07 0.09 0.00 -0.55 8.40 7.88 2d93A17 ASP 54 HA -0.04 -0.19 0.36 -0.75 4.63 4.01 2d93A17 ASP 54 HB2 -0.05 -0.15 -0.01 -0.04 2.71 2.46 2d93A17 ASP 54 HB3 -0.03 0.02 0.05 -0.04 2.70 2.71 2d93A17 GLY 55 H 0.06 0.18 0.24 -0.55 8.43 8.36 2d93A17 GLY 55 HA2 0.17 0.02 0.35 -0.51 4.01 4.04 2d93A17 GLY 55 HA3 0.08 0.16 0.69 -0.51 4.01 4.42 2d93A17 GLN 56 H 0.04 0.01 0.20 -0.55 8.47 8.18 2d93A17 GLN 56 HA -0.01 0.20 0.98 -0.75 4.36 4.77 2d93A17 GLN 56 HB2 -0.03 0.07 -0.08 -0.04 2.15 2.07 2d93A17 GLN 56 HB3 -0.05 -0.07 0.22 -0.04 2.02 2.07 2d93A17 GLN 56 HG2 -0.07 0.06 -0.30 -0.04 2.40 2.05 2d93A17 GLN 56 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.33 2d93A17 GLN 56 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.82 2d93A17 GLN 56 HE22 -0.04 0.05 -0.00 -0.04 7.69 7.66 2d93A17 GLU 57 H -0.26 0.21 0.08 -0.55 8.60 8.09 2d93A17 GLU 57 HA -1.56 -0.02 0.36 -0.75 4.29 2.31 2d93A17 GLU 57 HB2 -0.53 0.00 0.12 -0.04 2.09 1.65 2d93A17 GLU 57 HB3 -0.25 0.00 0.15 -0.04 1.99 1.86 2d93A17 GLU 57 HG2 -0.33 0.14 -0.19 -0.04 2.34 1.93 2d93A17 GLU 57 HG3 -0.37 -0.03 -0.03 -0.04 2.34 1.87 2d93A17 LEU 58 H -0.26 0.18 0.50 -0.55 8.37 8.24 2d93A17 LEU 58 HA 0.00 -0.01 0.53 -0.75 4.35 4.12 2d93A17 LEU 58 HB2 0.05 0.11 0.20 -0.04 1.64 1.96 2d93A17 LEU 58 HB3 0.13 -0.06 0.03 -0.04 1.64 1.70 2d93A17 LEU 58 HG -0.02 0.02 0.29 -0.04 1.64 1.89 2d93A17 LEU 58 HD13 0.12 0.08 -0.33 -0.04 0.93 0.76 2d93A17 LEU 58 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 2d93A17 ASP 59 H 0.06 0.16 0.21 -0.55 8.40 8.29 2d93A17 ASP 59 HA 0.02 0.20 0.88 -0.75 4.63 4.98 2d93A17 ASP 59 HB2 0.01 -0.07 0.22 -0.04 2.71 2.83 2d93A17 ASP 59 HB3 -0.02 0.09 -0.07 -0.04 2.70 2.67 2d93A17 SER 60 H 0.11 0.18 -0.02 -0.55 8.46 8.19 2d93A17 SER 60 HA -0.01 0.20 0.54 -0.75 4.49 4.46 2d93A17 SER 60 HB2 -0.05 -0.07 -0.22 -0.04 3.95 3.57 2d93A17 SER 60 HB3 -0.40 0.01 -0.08 -0.04 3.93 3.42 2d93A17 TRP 61 H -0.04 0.49 0.24 -0.55 7.97 8.11 2d93A17 TRP 61 HA -0.11 -0.12 0.77 -0.75 4.62 4.42 2d93A17 TRP 61 HB2 -0.56 0.02 -0.05 -0.04 3.23 2.60 2d93A17 TRP 61 HB3 -0.59 -0.00 0.02 -0.04 3.23 2.61 2d93A17 TRP 61 HD1 -0.07 -0.27 -0.09 -0.04 7.22 6.75 2d93A17 TRP 61 HE1 -0.08 -0.09 -0.25 -0.04 10.20 9.75 2d93A17 TRP 61 HE3 -0.65 -0.04 -0.16 -0.04 7.59 6.70 2d93A17 TRP 61 HZ2 -0.20 -0.03 -0.10 -0.04 7.44 7.08 2d93A17 TRP 61 HZ3 0.27 -0.01 -0.12 -0.04 7.13 7.23 2d93A17 TRP 61 HH2 -0.49 0.08 -0.16 -0.04 7.19 6.57 2d93A17 TYR 62 H -0.07 0.33 0.39 -0.55 8.29 8.39 2d93A17 TYR 62 HA -0.50 0.51 1.12 -0.75 4.56 4.94 2d93A17 TYR 62 HB2 -0.98 0.14 0.15 -0.04 3.06 2.32 2d93A17 TYR 62 HB3 -0.64 -0.10 -0.01 -0.04 2.98 2.19 2d93A17 TYR 62 HD2 -0.05 -0.04 0.00 -0.04 7.15 7.02 2d93A17 TYR 62 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2d93A17 VAL 63 H -0.45 0.30 0.22 -0.55 8.24 7.76 2d93A17 VAL 63 HA -0.59 0.06 0.96 -0.75 4.13 3.80 2d93A17 VAL 63 HB -0.52 -0.03 0.01 -0.04 2.12 1.54 2d93A17 VAL 63 HG13 -0.43 0.09 -0.16 -0.04 0.97 0.43 2d93A17 VAL 63 HG23 -1.98 -0.03 -0.37 -0.04 0.95 -1.46 2d93A17 ILE 64 H -0.09 0.19 0.02 -0.55 8.25 7.82 2d93A17 ILE 64 HA -0.02 0.02 0.39 -0.75 4.18 3.82 2d93A17 ILE 64 HB 0.06 -0.09 0.02 -0.04 1.89 1.84 2d93A17 ILE 64 HG12 0.48 0.00 -0.20 -0.04 1.49 1.72 2d93A17 ILE 64 HG13 0.36 -0.03 -0.11 -0.04 1.21 1.39 2d93A17 ILE 64 HG23 -0.04 -0.00 -0.33 -0.04 0.93 0.52 2d93A17 ILE 64 HD13 0.20 -0.01 -0.25 -0.04 0.88 0.78 2d93A17 LEU 65 H -0.34 0.52 0.43 -0.55 8.37 8.43 2d93A17 LEU 65 HA 0.16 0.17 0.75 -0.75 4.35 4.68 2d93A17 LEU 65 HB2 -0.16 -0.07 -0.35 -0.04 1.64 1.02 2d93A17 LEU 65 HB3 -0.12 -0.01 -0.07 -0.04 1.64 1.39 2d93A17 LEU 65 HG 0.00 0.08 -0.13 -0.04 1.64 1.55 2d93A17 LEU 65 HD13 0.04 0.00 -0.35 -0.04 0.93 0.59 2d93A17 LEU 65 HD23 0.22 0.01 -0.12 -0.04 0.89 0.95 2d93A17 ASN 66 H -0.34 0.41 0.30 -0.55 8.53 8.36 2d93A17 ASN 66 HA -0.06 0.12 0.67 -0.75 4.76 4.74 2d93A17 ASN 66 HB2 -0.12 0.08 -0.22 -0.04 2.88 2.58 2d93A17 ASN 66 HB3 -0.13 -0.04 0.14 -0.04 2.79 2.72 2d93A17 ASN 66 HD21 -0.06 0.11 -0.10 -0.04 7.03 6.94 2d93A17 ASN 66 HD22 -0.04 -0.03 0.01 -0.04 7.74 7.64 2d93A17 GLY 67 H -0.02 0.16 0.17 -0.55 8.43 8.19 2d93A17 GLY 67 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 2d93A17 GLY 67 HA3 -0.03 0.18 0.83 -0.51 4.01 4.48 2d93A17 THR 68 H 0.07 0.12 0.21 -0.55 8.28 8.14 2d93A17 THR 68 HA 0.15 0.21 0.99 -0.75 4.39 4.99 2d93A17 THR 68 HB 0.12 -0.08 0.10 -0.04 4.32 4.42 2d93A17 THR 68 HG23 0.13 0.07 -0.10 -0.04 1.22 1.28 2d93A17 VAL 69 H 0.04 0.51 0.18 -0.55 8.24 8.41 2d93A17 VAL 69 HA 0.05 0.08 0.92 -0.75 4.13 4.42 2d93A17 VAL 69 HB -0.07 0.02 -0.20 -0.04 2.12 1.82 2d93A17 VAL 69 HG13 0.39 0.04 -0.31 -0.04 0.97 1.04 2d93A17 VAL 69 HG23 0.08 0.01 -0.11 -0.04 0.95 0.89 2d93A17 GLU 70 H -0.06 0.80 0.26 -0.55 8.60 9.06 2d93A17 GLU 70 HA -0.10 0.15 1.12 -0.75 4.29 4.69 2d93A17 GLU 70 HB2 -0.03 -0.07 -0.01 -0.04 2.09 1.94 2d93A17 GLU 70 HB3 -0.05 0.07 0.11 -0.04 1.99 2.08 2d93A17 GLU 70 HG2 -0.06 0.10 -0.17 -0.04 2.34 2.17 2d93A17 GLU 70 HG3 -0.04 0.01 0.02 -0.04 2.34 2.30 2d93A17 ILE 71 H -0.12 0.64 0.28 -0.55 8.25 8.51 2d93A17 ILE 71 HA -0.21 0.28 1.14 -0.75 4.18 4.64 2d93A17 ILE 71 HB -0.13 -0.13 0.08 -0.04 1.89 1.67 2d93A17 ILE 71 HG12 -0.35 -0.01 -0.20 -0.04 1.49 0.89 2d93A17 ILE 71 HG13 -0.21 -0.04 -0.27 -0.04 1.21 0.65 2d93A17 ILE 71 HG23 -0.35 0.02 -0.09 -0.04 0.93 0.46 2d93A17 ILE 71 HD13 -0.19 -0.00 -0.15 -0.04 0.88 0.49 2d93A17 SER 72 H -0.22 0.69 0.43 -0.55 8.46 8.81 2d93A17 SER 72 HA -0.06 0.21 1.20 -0.75 4.49 5.09 2d93A17 SER 72 HB2 -0.07 0.02 -0.08 -0.04 3.95 3.78 2d93A17 SER 72 HB3 -0.09 -0.06 0.05 -0.04 3.93 3.78 2d93A17 HIS 73 H 0.07 0.64 0.46 -0.55 8.41 9.03 2d93A17 HIS 73 HA -0.02 0.20 1.12 -0.75 4.63 5.18 2d93A17 HIS 73 HB2 -0.00 -0.18 0.29 -0.04 3.26 3.33 2d93A17 HIS 73 HB3 0.01 -0.05 0.19 -0.04 3.20 3.30 2d93A17 HIS 73 HD2 -0.01 0.03 -0.43 -0.04 6.97 6.52 2d93A17 HIS 73 HE1 0.19 -0.01 -0.05 -0.04 7.75 7.84 2d93A17 PRO 74 HA 0.02 0.13 0.40 -0.51 4.44 4.48 2d93A17 PRO 74 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 2d93A17 PRO 74 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2d93A17 PRO 74 HG2 0.06 0.05 0.04 -0.04 2.03 2.13 2d93A17 PRO 74 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 2d93A17 PRO 74 HD2 0.16 0.14 0.29 -0.04 3.68 4.23 2d93A17 PRO 74 HD3 0.02 0.11 0.22 -0.04 3.65 3.96 2d93A17 ASP 75 H 0.09 -0.01 -0.29 -0.55 8.40 7.64 2d93A17 ASP 75 HA 0.02 0.15 0.55 -0.75 4.63 4.60 2d93A17 ASP 75 HB2 0.02 -0.10 0.08 -0.04 2.71 2.67 2d93A17 ASP 75 HB3 -0.00 0.06 -0.06 -0.04 2.70 2.66 2d93A17 GLY 76 H 0.06 -0.16 -0.04 -0.55 8.43 7.74 2d93A17 GLY 76 HA2 0.02 0.08 0.22 -0.51 4.01 3.83 2d93A17 GLY 76 HA3 0.01 0.18 0.75 -0.51 4.01 4.45 2d93A17 LYS 77 H 0.09 0.03 0.25 -0.55 8.42 8.24 2d93A17 LYS 77 HA 0.03 0.24 0.89 -0.75 4.32 4.73 2d93A17 LYS 77 HB2 -0.06 0.01 -0.16 -0.04 1.87 1.62 2d93A17 LYS 77 HB3 -0.11 -0.05 -0.02 -0.04 1.79 1.58 2d93A17 LYS 77 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2d93A17 LYS 77 HG3 -0.02 0.08 0.04 -0.04 1.46 1.51 2d93A17 LYS 77 HD2 -0.19 -0.02 -0.06 -0.04 1.69 1.39 2d93A17 LYS 77 HD3 -0.09 -0.03 -0.11 -0.04 1.68 1.41 2d93A17 LYS 77 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2d93A17 LYS 77 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2d93A17 VAL 78 H 0.06 0.24 0.14 -0.55 8.24 8.13 2d93A17 VAL 78 HA 0.08 0.18 1.12 -0.75 4.13 4.75 2d93A17 VAL 78 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 2d93A17 VAL 78 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.84 2d93A17 VAL 78 HG23 0.02 0.02 -0.20 -0.04 0.95 0.74 2d93A17 GLU 79 H 0.04 0.25 0.16 -0.55 8.60 8.51 2d93A17 GLU 79 HA 0.01 0.14 0.72 -0.75 4.29 4.41 2d93A17 GLU 79 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 2d93A17 GLU 79 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 2d93A17 GLU 79 HG2 0.13 -0.03 -0.10 -0.04 2.34 2.30 2d93A17 GLU 79 HG3 0.11 0.01 -0.03 -0.04 2.34 2.39 2d93A17 ASN 80 H -0.07 0.19 0.16 -0.55 8.53 8.26 2d93A17 ASN 80 HA -0.18 0.16 1.06 -0.75 4.76 5.04 2d93A17 ASN 80 HB2 -0.30 0.02 0.01 -0.04 2.88 2.56 2d93A17 ASN 80 HB3 -0.07 0.05 -0.01 -0.04 2.79 2.73 2d93A17 ASN 80 HD21 0.09 0.01 0.03 -0.04 7.03 7.12 2d93A17 ASN 80 HD22 0.08 0.00 0.06 -0.04 7.74 7.84 2d93A17 LEU 81 H -0.27 0.53 0.29 -0.55 8.37 8.37 2d93A17 LEU 81 HA -0.34 0.18 0.94 -0.75 4.35 4.37 2d93A17 LEU 81 HB2 -0.06 0.02 0.03 -0.04 1.64 1.59 2d93A17 LEU 81 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 2d93A17 LEU 81 HG -0.09 -0.08 -0.21 -0.04 1.64 1.23 2d93A17 LEU 81 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.80 2d93A17 LEU 81 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 2d93A17 PHE 82 H -0.04 0.19 0.20 -0.55 8.34 8.14 2d93A17 PHE 82 HA 0.05 0.14 0.94 -0.75 4.62 4.99 2d93A17 PHE 82 HB2 0.04 0.05 -0.01 -0.04 3.15 3.19 2d93A17 PHE 82 HB3 0.03 0.01 0.09 -0.04 3.06 3.16 2d93A17 PHE 82 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.25 2d93A17 PHE 82 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 2d93A17 PHE 82 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.23 2d93A17 MET 83 H 0.20 0.18 0.15 -0.55 8.47 8.45 2d93A17 MET 83 HA 0.08 -0.01 0.25 -0.75 4.52 4.09 2d93A17 MET 83 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 2d93A17 MET 83 HB3 0.09 -0.05 0.17 -0.04 2.03 2.20 2d93A17 MET 83 HG2 0.11 0.02 -0.21 -0.04 2.63 2.50 2d93A17 MET 83 HG3 0.12 0.15 -0.14 -0.04 2.56 2.65 2d93A17 MET 83 HE3 0.21 0.03 0.04 -0.04 2.10 2.34 2d93A17 GLY 84 H 0.06 0.17 0.22 -0.55 8.43 8.34 2d93A17 GLY 84 HA2 0.02 0.02 0.44 -0.51 4.01 3.98 2d93A17 GLY 84 HA3 0.06 0.17 0.92 -0.51 4.01 4.65 2d93A17 ASN 85 H 0.08 0.50 0.18 -0.55 8.53 8.74 2d93A17 ASN 85 HA 0.06 0.09 0.50 -0.75 4.76 4.66 2d93A17 ASN 85 HB2 0.07 -0.00 0.20 -0.04 2.88 3.10 2d93A17 ASN 85 HB3 0.12 -0.06 -0.00 -0.04 2.79 2.80 2d93A17 ASN 85 HD21 0.06 0.01 0.08 -0.04 7.03 7.15 2d93A17 ASN 85 HD22 0.07 0.03 0.06 -0.04 7.74 7.86 2d93A17 SER 86 H 0.12 0.20 0.20 -0.55 8.46 8.44 2d93A17 SER 86 HA -0.16 0.07 0.89 -0.75 4.49 4.54 2d93A17 SER 86 HB2 0.53 0.06 -0.02 -0.04 3.95 4.48 2d93A17 SER 86 HB3 -0.00 0.08 -0.08 -0.04 3.93 3.89 2d93A17 PHE 87 H -0.43 0.71 0.33 -0.55 8.34 8.40 2d93A17 PHE 87 HA 0.21 0.14 0.77 -0.75 4.62 4.98 2d93A17 PHE 87 HB2 0.02 -0.02 -0.01 -0.04 3.15 3.11 2d93A17 PHE 87 HB3 0.05 0.01 -0.22 -0.04 3.06 2.86 2d93A17 PHE 87 HD2 -0.03 0.00 -0.34 -0.04 7.28 6.87 2d93A17 PHE 87 HE2 -0.17 0.01 -0.20 -0.04 7.38 6.98 2d93A17 PHE 87 HZ -0.23 0.01 -0.20 -0.04 7.32 6.85 2d93A17 GLY 88 H 0.36 0.21 0.07 -0.55 8.43 8.52 2d93A17 GLY 88 HA2 0.35 0.01 0.35 -0.51 4.01 4.21 2d93A17 GLY 88 HA3 0.50 -0.01 0.96 -0.51 4.01 4.95 2d93A17 ILE 89 H 0.39 0.09 0.05 -0.55 8.25 8.23 2d93A17 ILE 89 HA 0.14 0.21 0.86 -0.75 4.18 4.64 2d93A17 ILE 89 HB 0.11 0.08 0.10 -0.04 1.89 2.14 2d93A17 ILE 89 HG12 0.16 -0.09 -0.59 -0.04 1.49 0.93 2d93A17 ILE 89 HG13 0.11 0.01 -0.31 -0.04 1.21 0.98 2d93A17 ILE 89 HG23 0.12 0.04 -0.18 -0.04 0.93 0.87 2d93A17 ILE 89 HD13 0.14 0.05 -0.18 -0.04 0.88 0.85 2d93A17 THR 90 H 0.07 0.21 0.09 -0.55 8.28 8.10 2d93A17 THR 90 HA -0.06 0.23 0.80 -0.75 4.39 4.59 2d93A17 THR 90 HB -0.02 -0.08 0.04 -0.04 4.32 4.21 2d93A17 THR 90 HG23 0.00 0.02 -0.07 -0.04 1.22 1.12 2d93A17 PRO 91 HA -0.83 0.12 0.23 -0.51 4.44 3.46 2d93A17 PRO 91 HB2 -0.37 -0.01 0.07 -0.04 2.28 1.93 2d93A17 PRO 91 HB3 -1.07 0.05 0.10 -0.04 2.02 1.06 2d93A17 PRO 91 HG2 -0.16 0.00 -0.04 -0.04 2.03 1.80 2d93A17 PRO 91 HG3 -0.27 0.07 0.04 -0.04 2.03 1.82 2d93A17 PRO 91 HD2 -0.11 0.06 0.17 -0.04 3.68 3.76 2d93A17 PRO 91 HD3 -0.24 0.18 0.15 -0.04 3.65 3.71 2d93A17 THR 92 H -0.02 -0.01 -0.85 -0.55 8.28 6.85 2d93A17 THR 92 HA 0.24 0.15 0.80 -0.75 4.39 4.82 2d93A17 THR 92 HB 0.00 -0.06 0.01 -0.04 4.32 4.24 2d93A17 THR 92 HG23 0.03 0.03 -0.10 -0.04 1.22 1.13 2d93A17 LEU 93 H -0.56 0.16 0.11 -0.55 8.37 7.53 2d93A17 LEU 93 HA -0.39 0.03 0.21 -0.75 4.35 3.46 2d93A17 LEU 93 HB2 -0.55 -0.06 0.06 -0.04 1.64 1.05 2d93A17 LEU 93 HB3 -0.47 0.00 -0.03 -0.04 1.64 1.10 2d93A17 LEU 93 HG -3.25 0.03 0.08 -0.04 1.64 -1.55 2d93A17 LEU 93 HD13 -1.11 0.00 0.00 -0.04 0.93 -0.22 2d93A17 LEU 93 HD23 -0.87 0.01 -0.02 -0.04 0.89 -0.03 2d93A17 ASP 94 H -0.13 -0.16 -0.81 -0.55 8.40 6.76 2d93A17 ASP 94 HA -0.06 -0.06 0.32 -0.75 4.63 4.08 2d93A17 ASP 94 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 2d93A17 ASP 94 HB3 -0.01 0.08 0.01 -0.04 2.70 2.73 2d93A17 LYS 95 H 0.00 0.03 0.21 -0.55 8.42 8.11 2d93A17 LYS 95 HA 0.04 0.24 0.92 -0.75 4.32 4.76 2d93A17 LYS 95 HB2 0.07 -0.07 0.11 -0.04 1.87 1.94 2d93A17 LYS 95 HB3 0.09 -0.02 0.08 -0.04 1.79 1.90 2d93A17 LYS 95 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2d93A17 LYS 95 HG3 0.00 0.12 0.01 -0.04 1.46 1.55 2d93A17 LYS 95 HD2 -0.04 0.04 -0.00 -0.04 1.69 1.64 2d93A17 LYS 95 HD3 -0.03 -0.10 0.03 -0.04 1.68 1.54 2d93A17 LYS 95 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 2d93A17 LYS 95 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2d93A17 GLN 96 H 0.08 0.33 0.25 -0.55 8.47 8.58 2d93A17 GLN 96 HA 0.20 0.07 0.65 -0.75 4.36 4.53 2d93A17 GLN 96 HB2 0.14 0.04 0.09 -0.04 2.15 2.38 2d93A17 GLN 96 HB3 0.09 0.08 -0.22 -0.04 2.02 1.93 2d93A17 GLN 96 HG2 0.11 -0.06 0.11 -0.04 2.40 2.51 2d93A17 GLN 96 HG3 0.15 0.10 -0.10 -0.04 2.39 2.50 2d93A17 GLN 96 HE21 0.10 -0.03 -0.20 -0.04 6.97 6.80 2d93A17 GLN 96 HE22 0.16 0.10 -0.02 -0.04 7.69 7.89 2d93A17 TYR 97 H 0.34 0.16 0.16 -0.55 8.29 8.41 2d93A17 TYR 97 HA 0.06 0.07 0.90 -0.75 4.56 4.84 2d93A17 TYR 97 HB2 0.05 0.04 0.07 -0.04 3.06 3.17 2d93A17 TYR 97 HB3 0.04 -0.03 0.01 -0.04 2.98 2.96 2d93A17 TYR 97 HD2 0.03 -0.08 -0.29 -0.04 7.15 6.77 2d93A17 TYR 97 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 2d93A17 MET 98 H 0.09 0.15 0.23 -0.55 8.47 8.39 2d93A17 MET 98 HA 0.01 0.15 0.51 -0.75 4.52 4.44 2d93A17 MET 98 HB2 -0.04 0.14 0.22 -0.04 2.15 2.42 2d93A17 MET 98 HB3 -0.02 -0.13 0.21 -0.04 2.03 2.04 2d93A17 MET 98 HG2 -0.16 0.06 -0.21 -0.04 2.63 2.28 2d93A17 MET 98 HG3 -0.21 -0.23 0.01 -0.04 2.56 2.08 2d93A17 MET 98 HE3 -0.35 -0.01 -0.21 -0.04 2.10 1.48 2d93A17 HIS 99 H -0.51 0.18 0.12 -0.55 8.41 7.65 2d93A17 HIS 99 HA 0.05 0.21 0.91 -0.75 4.63 5.05 2d93A17 HIS 99 HB2 0.13 -0.01 0.24 -0.04 3.26 3.58 2d93A17 HIS 99 HB3 0.07 0.07 0.05 -0.04 3.20 3.35 2d93A17 HIS 99 HD2 0.22 -0.02 -0.02 -0.04 6.97 7.11 2d93A17 HIS 99 HE1 0.09 0.05 0.00 -0.04 7.75 7.85 2d93A17 GLY 100 H -0.11 0.11 -0.07 -0.55 8.43 7.82 2d93A17 GLY 100 HA2 -0.11 0.05 0.41 -0.51 4.01 3.85 2d93A17 GLY 100 HA3 -0.35 0.20 0.59 -0.51 4.01 3.93 2d93A17 ILE 101 H -0.24 0.74 0.37 -0.55 8.25 8.57 2d93A17 ILE 101 HA -0.17 0.15 0.92 -0.75 4.18 4.32 2d93A17 ILE 101 HB -0.13 0.01 0.11 -0.04 1.89 1.84 2d93A17 ILE 101 HG12 -0.09 -0.02 0.05 -0.04 1.49 1.40 2d93A17 ILE 101 HG13 -0.10 -0.14 -0.22 -0.04 1.21 0.71 2d93A17 ILE 101 HG23 -0.11 0.04 -0.01 -0.04 0.93 0.81 2d93A17 ILE 101 HD13 -0.06 0.03 -0.03 -0.04 0.88 0.78 2d93A17 VAL 102 H -0.22 0.35 0.20 -0.55 8.24 8.02 2d93A17 VAL 102 HA -0.27 0.27 1.03 -0.75 4.13 4.40 2d93A17 VAL 102 HB -0.39 -0.20 0.11 -0.04 2.12 1.60 2d93A17 VAL 102 HG13 -0.56 0.03 -0.20 -0.04 0.97 0.20 2d93A17 VAL 102 HG23 -0.50 -0.01 -0.31 -0.04 0.95 0.09 2d93A17 ARG 103 H -0.17 0.72 0.28 -0.55 8.46 8.74 2d93A17 ARG 103 HA -0.11 0.33 0.88 -0.75 4.34 4.68 2d93A17 ARG 103 HB2 -0.08 0.02 0.02 -0.04 1.90 1.82 2d93A17 ARG 103 HB3 -0.05 0.06 -0.13 -0.04 1.80 1.64 2d93A17 ARG 103 HG2 -0.10 0.07 -0.19 -0.04 1.67 1.42 2d93A17 ARG 103 HG3 -0.10 -0.10 -0.38 -0.04 1.67 1.04 2d93A17 ARG 103 HD2 -0.05 -0.01 -0.09 -0.04 3.22 3.03 2d93A17 ARG 103 HD3 -0.05 0.18 -0.15 -0.04 3.22 3.16 2d93A17 THR 104 H -0.04 0.46 0.19 -0.55 8.28 8.34 2d93A17 THR 104 HA 0.07 0.06 0.65 -0.75 4.39 4.41 2d93A17 THR 104 HB 0.12 0.06 0.24 -0.04 4.32 4.70 2d93A17 THR 104 HG23 0.22 -0.01 0.02 -0.04 1.22 1.42 2d93A17 LYS 105 H 0.07 0.60 0.37 -0.55 8.42 8.90 2d93A17 LYS 105 HA 0.03 0.21 0.82 -0.75 4.32 4.63 2d93A17 LYS 105 HB2 0.07 -0.06 0.01 -0.04 1.87 1.85 2d93A17 LYS 105 HB3 0.06 0.02 -0.01 -0.04 1.79 1.82 2d93A17 LYS 105 HG2 0.02 0.00 -0.19 -0.04 1.46 1.25 2d93A17 LYS 105 HG3 0.06 -0.00 -0.13 -0.04 1.46 1.35 2d93A17 LYS 105 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 2d93A17 LYS 105 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2d93A17 LYS 105 HE2 0.01 0.00 0.11 -0.04 2.99 3.07 2d93A17 LYS 105 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 2d93A17 VAL 106 H 0.06 0.08 0.23 -0.55 8.24 8.06 2d93A17 VAL 106 HA 0.03 0.22 0.82 -0.75 4.13 4.45 2d93A17 VAL 106 HB 0.02 -0.03 0.21 -0.04 2.12 2.29 2d93A17 VAL 106 HG13 0.04 0.04 -0.29 -0.04 0.97 0.71 2d93A17 VAL 106 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 2d93A17 ASP 107 H 0.02 0.15 0.17 -0.55 8.40 8.19 2d93A17 ASP 107 HA 0.04 0.15 0.66 -0.75 4.63 4.73 2d93A17 ASP 107 HB2 0.02 0.09 0.20 -0.04 2.71 2.97 2d93A17 ASP 107 HB3 0.02 -0.07 0.17 -0.04 2.70 2.78 2d93A17 ASP 108 H 0.03 0.25 0.31 -0.55 8.40 8.44 2d93A17 ASP 108 HA 0.01 0.03 0.29 -0.75 4.63 4.20 2d93A17 ASP 108 HB2 0.00 -0.08 -0.28 -0.04 2.71 2.31 2d93A17 ASP 108 HB3 -0.01 0.10 0.25 -0.04 2.70 3.00 2d93A17 CYS 109 H 0.06 0.19 -0.11 -0.55 8.50 8.09 2d93A17 CYS 109 HA -0.10 0.21 0.55 -0.75 4.58 4.49 2d93A17 CYS 109 HB2 0.25 -0.06 0.10 -0.04 2.97 3.22 2d93A17 CYS 109 HB3 -0.08 0.03 0.01 -0.04 2.97 2.89 2d93A17 GLN 110 H -0.33 0.45 0.41 -0.55 8.47 8.45 2d93A17 GLN 110 HA -0.04 0.17 1.15 -0.75 4.36 4.89 2d93A17 GLN 110 HB2 -0.16 -0.05 0.10 -0.04 2.15 2.00 2d93A17 GLN 110 HB3 -0.11 0.06 0.03 -0.04 2.02 1.96 2d93A17 GLN 110 HG2 -0.03 0.07 0.01 -0.04 2.40 2.40 2d93A17 GLN 110 HG3 -0.05 -0.01 -0.22 -0.04 2.39 2.07 2d93A17 GLN 110 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.77 2d93A17 GLN 110 HE22 -0.10 -0.01 -0.05 -0.04 7.69 7.50 2d93A17 PHE 111 H 0.13 0.85 0.37 -0.55 8.34 9.13 2d93A17 PHE 111 HA -0.00 0.14 0.86 -0.75 4.62 4.86 2d93A17 PHE 111 HB2 0.06 -0.01 -0.16 -0.04 3.15 3.01 2d93A17 PHE 111 HB3 0.03 -0.01 -0.02 -0.04 3.06 3.02 2d93A17 PHE 111 HD2 0.06 -0.01 -0.32 -0.04 7.28 6.98 2d93A17 PHE 111 HE2 0.13 -0.03 -0.22 -0.04 7.38 7.21 2d93A17 PHE 111 HZ 0.06 -0.03 -0.18 -0.04 7.32 7.13 2d93A17 VAL 112 H 0.03 0.16 0.25 -0.55 8.24 8.13 2d93A17 VAL 112 HA -0.03 0.35 1.05 -0.75 4.13 4.74 2d93A17 VAL 112 HB 0.01 0.00 -0.08 -0.04 2.12 2.01 2d93A17 VAL 112 HG13 -0.19 -0.05 -0.02 -0.04 0.97 0.67 2d93A17 VAL 112 HG23 -0.11 0.10 -0.01 -0.04 0.95 0.88 2d93A17 CYS 113 H -0.16 0.40 0.28 -0.55 8.50 8.47 2d93A17 CYS 113 HA -0.47 0.53 1.04 -0.75 4.58 4.93 2d93A17 CYS 113 HB2 -0.16 -0.02 0.00 -0.04 2.97 2.75 2d93A17 CYS 113 HB3 -0.26 -0.04 -0.06 -0.04 2.97 2.57 2d93A17 ILE 114 H -0.25 0.22 0.21 -0.55 8.25 7.88 2d93A17 ILE 114 HA -0.05 0.27 0.85 -0.75 4.18 4.50 2d93A17 ILE 114 HB -0.04 -0.09 0.01 -0.04 1.89 1.72 2d93A17 ILE 114 HG12 0.00 0.14 -0.10 -0.04 1.49 1.50 2d93A17 ILE 114 HG13 -0.09 -0.10 -0.90 -0.04 1.21 0.08 2d93A17 ILE 114 HG23 0.15 0.05 -0.20 -0.04 0.93 0.89 2d93A17 ILE 114 HD13 0.20 -0.01 -0.18 -0.04 0.88 0.85 2d93A17 ALA 115 H 0.01 0.27 0.15 -0.55 8.40 8.28 2d93A17 ALA 115 HA 0.02 0.18 0.55 -0.75 4.34 4.33 2d93A17 ALA 115 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 2d93A17 GLN 116 H 0.07 0.32 0.13 -0.55 8.47 8.44 2d93A17 GLN 116 HA 0.24 0.11 0.22 -0.75 4.36 4.18 2d93A17 GLN 116 HB2 0.09 0.05 0.01 -0.04 2.15 2.26 2d93A17 GLN 116 HB3 0.06 -0.08 0.13 -0.04 2.02 2.09 2d93A17 GLN 116 HG2 0.05 -0.06 -0.36 -0.04 2.40 1.99 2d93A17 GLN 116 HG3 0.10 0.11 -0.24 -0.04 2.39 2.32 2d93A17 GLN 116 HE21 -0.03 0.02 0.00 -0.04 6.97 6.93 2d93A17 GLN 116 HE22 -0.01 -0.14 0.01 -0.04 7.69 7.51 2d93A17 GLN 117 H 0.10 0.13 -0.12 -0.55 8.47 8.03 2d93A17 GLN 117 HA 0.22 0.08 0.28 -0.75 4.36 4.19 2d93A17 GLN 117 HB2 0.09 -0.06 0.05 -0.04 2.15 2.19 2d93A17 GLN 117 HB3 0.14 0.09 -0.07 -0.04 2.02 2.13 2d93A17 GLN 117 HG2 0.05 -0.02 0.05 -0.04 2.40 2.44 2d93A17 GLN 117 HG3 0.06 0.03 0.01 -0.04 2.39 2.45 2d93A17 GLN 117 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2d93A17 GLN 117 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 2d93A17 ASP 118 H 0.13 0.08 -0.28 -0.55 8.40 7.78 2d93A17 ASP 118 HA 0.10 0.05 0.41 -0.75 4.63 4.44 2d93A17 ASP 118 HB2 0.10 0.08 0.10 -0.04 2.71 2.94 2d93A17 ASP 118 HB3 0.08 0.01 0.04 -0.04 2.70 2.79 2d93A17 TYR 119 H 0.27 0.59 -0.26 -0.55 8.29 8.34 2d93A17 TYR 119 HA 0.09 -0.02 0.44 -0.75 4.56 4.32 2d93A17 TYR 119 HB2 0.12 -0.02 -0.23 -0.04 3.06 2.89 2d93A17 TYR 119 HB3 0.10 0.10 -0.03 -0.04 2.98 3.10 2d93A17 TYR 119 HD2 0.04 0.07 -0.19 -0.04 7.15 7.03 2d93A17 TYR 119 HE2 -0.33 -0.00 -0.26 -0.04 6.85 6.22 2d93A17 TRP 120 H 0.30 0.52 -0.36 -0.55 7.97 7.89 2d93A17 TRP 120 HA -0.17 0.22 0.92 -0.75 4.62 4.83 2d93A17 TRP 120 HB2 -0.07 0.08 -0.21 -0.04 3.23 2.99 2d93A17 TRP 120 HB3 -0.01 0.04 -0.06 -0.04 3.23 3.16 2d93A17 TRP 120 HD1 -0.08 0.20 0.29 -0.04 7.22 7.59 2d93A17 TRP 120 HE1 -0.03 -0.02 0.07 -0.04 10.20 10.18 2d93A17 TRP 120 HE3 -0.00 0.15 -0.17 -0.04 7.59 7.53 2d93A17 TRP 120 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.39 2d93A17 TRP 120 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.06 2d93A17 TRP 120 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 2d93A17 ARG 121 H 0.05 0.23 -0.27 -0.55 8.46 7.91 2d93A17 ARG 121 HA -0.49 0.12 0.73 -0.75 4.34 3.94 2d93A17 ARG 121 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 2d93A17 ARG 121 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.66 2d93A17 ARG 121 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 2d93A17 ARG 121 HG3 0.26 0.11 -0.12 -0.04 1.67 1.89 2d93A17 ARG 121 HD2 0.15 -0.07 -0.14 -0.04 3.22 3.12 2d93A17 ARG 121 HD3 0.09 -0.07 -0.19 -0.04 3.22 3.00 2d93A17 ILE 122 H -0.11 0.10 -0.19 -0.55 8.25 7.51 2d93A17 ILE 122 HA -0.13 0.15 0.84 -0.75 4.18 4.30 2d93A17 ILE 122 HB -0.01 -0.06 0.17 -0.04 1.89 1.95 2d93A17 ILE 122 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 2d93A17 ILE 122 HG13 -0.01 0.06 -0.04 -0.04 1.21 1.18 2d93A17 ILE 122 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.80 2d93A17 ILE 122 HD13 0.06 0.01 -0.14 -0.04 0.88 0.76 2d93A17 LEU 123 H -0.12 0.15 0.06 -0.55 8.37 7.91 2d93A17 LEU 123 HA -0.08 -0.03 0.37 -0.75 4.35 3.86 2d93A17 LEU 123 HB2 -0.26 0.12 0.19 -0.04 1.64 1.65 2d93A17 LEU 123 HB3 -0.15 -0.01 -0.01 -0.04 1.64 1.43 2d93A17 LEU 123 HG -0.05 -0.07 0.07 -0.04 1.64 1.56 2d93A17 LEU 123 HD13 -0.18 0.04 0.12 -0.04 0.93 0.87 2d93A17 LEU 123 HD23 -0.21 -0.00 0.01 -0.04 0.89 0.65 2d93A17 ASN 124 H -0.30 -0.02 -0.46 -0.55 8.53 7.20 2d93A17 ASN 124 HA -0.07 0.05 0.39 -0.75 4.76 4.37 2d93A17 ASN 124 HB2 -0.95 0.30 -0.02 -0.04 2.88 2.17 2d93A17 ASN 124 HB3 -0.46 -0.20 0.11 -0.04 2.79 2.20 2d93A17 ASN 124 HD21 0.27 -0.04 0.02 -0.04 7.03 7.23 2d93A17 ASN 124 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 2d93A17 HIS 125 H -0.07 0.08 0.01 -0.55 8.41 7.88 2d93A17 HIS 125 HA -0.16 0.31 0.84 -0.75 4.63 4.86 2d93A17 HIS 125 HB2 -0.09 -0.06 0.13 -0.04 3.26 3.20 2d93A17 HIS 125 HB3 -0.08 -0.03 0.16 -0.04 3.20 3.20 2d93A17 HIS 125 HD2 -0.11 0.01 -0.40 -0.04 6.97 6.42 2d93A17 HIS 125 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.60 2d93A17 VAL 126 H -0.35 0.25 -0.28 -0.55 8.24 7.31 2d93A17 VAL 126 HA -0.13 0.01 0.62 -0.75 4.13 3.88 2d93A17 VAL 126 HB -0.79 -0.04 0.05 -0.04 2.12 1.30 2d93A17 VAL 126 HG13 -0.47 0.01 0.04 -0.04 0.97 0.51 2d93A17 VAL 126 HG23 -0.04 0.07 -0.10 -0.04 0.95 0.83 2d93A17 GLU 127 H -0.03 0.06 0.15 -0.55 8.60 8.24 2d93A17 GLU 127 HA -0.04 0.01 0.36 -0.75 4.29 3.86 2d93A17 GLU 127 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 2d93A17 GLU 127 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 2d93A17 GLU 127 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 2d93A17 GLU 127 HG3 0.01 0.05 -0.11 -0.04 2.34 2.26 2d93A17 LYS 128 H -0.03 0.06 0.17 -0.55 8.42 8.06 2d93A17 LYS 128 HA -0.03 0.01 0.35 -0.75 4.32 3.90 2d93A17 LYS 128 HB2 -0.01 -0.12 -0.14 -0.04 1.87 1.56 2d93A17 LYS 128 HB3 -0.00 0.17 0.12 -0.04 1.79 2.03 2d93A17 LYS 128 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 2d93A17 LYS 128 HG3 -0.01 0.12 0.13 -0.04 1.46 1.65 2d93A17 LYS 128 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2d93A17 LYS 128 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.67 2d93A17 LYS 128 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2d93A17 LYS 128 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2d93A17 SER 129 H -0.07 -0.06 -0.08 -0.55 8.46 7.70 2d93A17 SER 129 HA -0.08 0.08 0.46 -0.75 4.49 4.20 2d93A17 SER 129 HB2 -0.14 0.06 0.26 -0.04 3.95 4.10 2d93A17 SER 129 HB3 -0.17 0.20 0.12 -0.04 3.93 4.04 2d93A17 GLY 130 H -0.07 0.18 0.05 -0.55 8.43 8.04 2d93A17 GLY 130 HA2 -0.04 -0.01 0.41 -0.51 4.01 3.87 2d93A17 GLY 130 HA3 -0.04 0.07 0.37 -0.51 4.01 3.90 2d93A17 PRO 131 HA -0.00 0.10 0.37 -0.51 4.44 4.40 2d93A17 PRO 131 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 2d93A17 PRO 131 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 2d93A17 PRO 131 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 2d93A17 PRO 131 HG3 0.00 0.04 0.03 -0.04 2.03 2.07 2d93A17 PRO 131 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 2d93A17 PRO 131 HD3 -0.01 0.08 0.13 -0.04 3.65 3.81 2d93A17 SER 132 H -0.01 0.13 -0.41 -0.55 8.46 7.61 2d93A17 SER 132 HA -0.01 0.12 0.49 -0.75 4.49 4.34 2d93A17 SER 132 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 2d93A17 SER 132 HB3 -0.00 0.13 -0.18 -0.04 3.93 3.84 2d93A17 SER 133 H -0.01 0.27 0.16 -0.55 8.46 8.33 2d93A17 SER 133 HA -0.01 0.09 0.67 -0.75 4.49 4.48 2d93A17 SER 133 HB2 -0.01 0.06 -0.06 -0.04 3.95 3.89 2d93A17 SER 133 HB3 -0.02 -0.10 0.07 -0.04 3.93 3.84 2d93A17 GLY 134 H -0.01 0.08 0.04 -0.55 8.43 7.99 2d93A17 GLY 134 HA2 -0.01 0.12 0.24 -0.51 4.01 3.85 2d93A17 GLY 134 HA3 -0.01 0.04 0.20 -0.51 4.01 3.73