============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 29 1.040 10.973 9.784 36.855 -99.200 -91.000 TRP6 29 1.020 11.860 11.928 36.443 -99.200 -91.000 TYR 38 0.840 6.772 10.491 34.796 -99.200 -91.000 PHE 52 1.000 13.142 8.619 23.114 -99.200 -91.000 TYR 65 0.840 3.410 21.451 32.537 -99.200 -91.000 TRP 85 1.040 12.406 13.119 10.906 -99.200 -91.000 TRP6 85 1.020 14.593 12.252 10.726 -99.200 -91.000 TRP 98 1.040 5.742 15.738 19.174 -99.200 -91.000 TRP6 98 1.020 5.017 13.566 19.766 -99.200 -91.000 HIS 100 0.900 9.296 13.337 16.571 -99.200 -91.000 TYR 104 0.840 20.250 18.285 24.928 -99.200 -91.000 PHE 107 1.000 12.020 21.878 29.338 -99.200 -91.000 HIS 114 0.900 13.589 40.762 32.482 -99.200 -91.000 HIS 115 0.900 14.496 44.863 33.516 -99.200 -91.000 HIS 116 0.900 20.851 43.917 37.953 -99.200 -91.000 HIS 117 0.900 13.393 41.985 40.103 -99.200 -91.000 HIS 118 0.900 19.668 37.039 40.606 -99.200 -91.000 HIS 119 0.900 12.842 33.924 36.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xhhA1 SER 1 HA 0.01 -0.09 0.08 -0.75 4.49 3.74 2xhhA1 SER 1 HB2 0.01 -0.13 -0.22 -0.04 3.95 3.57 2xhhA1 SER 1 HB3 0.01 -0.02 -0.10 -0.04 3.93 3.78 2xhhA1 ASN 2 H 0.01 0.60 0.22 -0.55 8.53 8.82 2xhhA1 ASN 2 HA 0.02 0.13 0.88 -0.75 4.76 5.03 2xhhA1 ASN 2 HB2 0.02 0.04 0.18 -0.04 2.88 3.08 2xhhA1 ASN 2 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2xhhA1 ASN 2 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.85 2xhhA1 ASN 2 HD22 0.01 0.16 -0.04 -0.04 7.74 7.83 2xhhA1 SER 3 H 0.02 0.17 0.24 -0.55 8.46 8.35 2xhhA1 SER 3 HA 0.04 0.19 0.99 -0.75 4.49 4.95 2xhhA1 SER 3 HB2 0.02 0.02 0.02 -0.04 3.95 3.96 2xhhA1 SER 3 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2xhhA1 ILE 4 H 0.06 0.75 0.39 -0.55 8.25 8.89 2xhhA1 ILE 4 HA 0.02 0.41 1.09 -0.75 4.18 4.95 2xhhA1 ILE 4 HB 0.08 -0.08 0.04 -0.04 1.89 1.89 2xhhA1 ILE 4 HG12 0.02 0.08 -0.11 -0.04 1.49 1.44 2xhhA1 ILE 4 HG13 0.03 -0.08 -0.61 -0.04 1.21 0.51 2xhhA1 ILE 4 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 2xhhA1 ILE 4 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.70 2xhhA1 THR 5 H -0.00 0.63 0.34 -0.55 8.28 8.71 2xhhA1 THR 5 HA -0.03 0.25 1.08 -0.75 4.39 4.94 2xhhA1 THR 5 HB 0.01 -0.06 0.10 -0.04 4.32 4.34 2xhhA1 THR 5 HG23 -0.07 -0.01 -0.26 -0.04 1.22 0.84 2xhhA1 VAL 6 H -0.18 0.82 0.38 -0.55 8.24 8.71 2xhhA1 VAL 6 HA -0.16 0.19 1.03 -0.75 4.13 4.44 2xhhA1 VAL 6 HB -0.32 0.00 0.11 -0.04 2.12 1.88 2xhhA1 VAL 6 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 2xhhA1 VAL 6 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 2xhhA1 ARG 7 H -0.26 0.70 0.35 -0.55 8.46 8.70 2xhhA1 ARG 7 HA -0.22 0.00 1.03 -0.75 4.34 4.40 2xhhA1 ARG 7 HB2 -0.56 0.00 -0.09 -0.04 1.90 1.21 2xhhA1 ARG 7 HB3 -0.96 0.00 0.21 -0.04 1.80 1.01 2xhhA1 ARG 7 HG2 -0.39 -0.08 -0.19 -0.04 1.67 0.96 2xhhA1 ARG 7 HG3 -0.29 0.00 -0.23 -0.04 1.67 1.11 2xhhA1 ARG 7 HD2 -0.33 0.00 -0.14 -0.04 3.22 2.71 2xhhA1 ARG 7 HD3 -0.79 0.00 -0.10 -0.04 3.22 2.29 2xhhA1 ALA 8 H -0.06 0.67 0.39 -0.55 8.40 8.85 2xhhA1 ALA 8 HA -0.17 0.16 1.01 -0.75 4.34 4.59 2xhhA1 ALA 8 HB3 -0.13 0.01 -0.15 -0.04 1.41 1.10 2xhhA1 ARG 9 H -0.17 0.64 0.37 -0.55 8.46 8.75 2xhhA1 ARG 9 HA -0.04 0.21 0.68 -0.75 4.34 4.44 2xhhA1 ARG 9 HB2 -0.05 0.17 -0.25 -0.04 1.90 1.73 2xhhA1 ARG 9 HB3 -0.08 -0.06 -0.56 -0.04 1.80 1.06 2xhhA1 ARG 9 HG2 -0.20 -0.01 -0.03 -0.04 1.67 1.38 2xhhA1 ARG 9 HG3 -0.17 -0.07 -0.26 -0.04 1.67 1.13 2xhhA1 ARG 9 HD2 -0.08 -0.11 -0.15 -0.04 3.22 2.84 2xhhA1 ARG 9 HD3 -0.13 -0.06 -0.11 -0.04 3.22 2.89 2xhhA1 GLY 10 H -0.03 0.80 0.26 -0.55 8.43 8.91 2xhhA1 GLY 10 HA2 -0.09 0.28 1.08 -0.51 4.01 4.77 2xhhA1 GLY 10 HA3 -0.04 -0.16 0.33 -0.51 4.01 3.64 2xhhA1 VAL 11 H 0.03 0.47 0.35 -0.55 8.24 8.55 2xhhA1 VAL 11 HA 0.09 0.17 0.67 -0.75 4.13 4.30 2xhhA1 VAL 11 HB 0.12 -0.11 0.22 -0.04 2.12 2.30 2xhhA1 VAL 11 HG13 0.07 0.04 -0.07 -0.04 0.97 0.97 2xhhA1 VAL 11 HG23 0.31 0.01 -0.08 -0.04 0.95 1.15 2xhhA1 ASN 12 H 0.04 -0.12 0.09 -0.55 8.53 8.00 2xhhA1 ASN 12 HA 0.03 0.38 1.06 -0.75 4.76 5.48 2xhhA1 ASN 12 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 2xhhA1 ASN 12 HB3 0.04 0.16 -0.04 -0.04 2.79 2.91 2xhhA1 ASN 12 HD21 0.05 0.02 -0.15 -0.04 7.03 6.91 2xhhA1 ASN 12 HD22 0.04 0.04 -0.05 -0.04 7.74 7.73 2xhhA1 GLY 13 H 0.03 -0.08 -0.15 -0.55 8.43 7.69 2xhhA1 GLY 13 HA2 0.03 0.05 0.06 -0.51 4.01 3.64 2xhhA1 GLY 13 HA3 0.03 0.17 0.47 -0.51 4.01 4.17 2xhhA1 GLN 14 H 0.05 -0.05 -0.27 -0.55 8.47 7.66 2xhhA1 GLN 14 HA 0.05 0.25 0.73 -0.75 4.36 4.64 2xhhA1 GLN 14 HB2 0.07 -0.06 -0.08 -0.04 2.15 2.05 2xhhA1 GLN 14 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 2xhhA1 GLN 14 HG2 0.04 0.06 -0.09 -0.04 2.40 2.36 2xhhA1 GLN 14 HG3 0.04 0.02 -0.22 -0.04 2.39 2.18 2xhhA1 GLN 14 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2xhhA1 GLN 14 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 2xhhA1 GLU 15 H 0.05 -0.11 -0.12 -0.55 8.60 7.88 2xhhA1 GLU 15 HA 0.24 0.10 0.19 -0.75 4.29 4.07 2xhhA1 GLU 15 HB2 -0.03 -0.04 0.01 -0.04 2.09 1.98 2xhhA1 GLU 15 HB3 -0.07 0.07 -0.16 -0.04 1.99 1.78 2xhhA1 GLU 15 HG2 -0.29 0.12 -0.17 -0.04 2.34 1.96 2xhhA1 GLU 15 HG3 0.12 0.09 -0.07 -0.04 2.34 2.43 2xhhA1 SER 16 H 0.27 0.08 0.19 -0.55 8.46 8.46 2xhhA1 SER 16 HA 0.09 0.35 1.09 -0.75 4.49 5.26 2xhhA1 SER 16 HB2 0.07 0.10 -0.02 -0.04 3.95 4.07 2xhhA1 SER 16 HB3 0.09 -0.14 0.09 -0.04 3.93 3.93 2xhhA1 VAL 17 H 0.10 0.69 0.32 -0.55 8.24 8.80 2xhhA1 VAL 17 HA 0.16 0.35 1.11 -0.75 4.13 5.00 2xhhA1 VAL 17 HB 0.14 0.00 -0.09 -0.04 2.12 2.13 2xhhA1 VAL 17 HG13 0.05 -0.03 -0.30 -0.04 0.97 0.66 2xhhA1 VAL 17 HG23 0.12 -0.00 -0.15 -0.04 0.95 0.88 2xhhA1 SER 18 H 0.10 0.66 0.33 -0.55 8.46 9.00 2xhhA1 SER 18 HA -0.09 0.23 1.12 -0.75 4.49 5.01 2xhhA1 SER 18 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 2xhhA1 SER 18 HB3 -0.05 0.03 -0.10 -0.04 3.93 3.77 2xhhA1 LEU 19 H -0.14 0.63 0.28 -0.55 8.37 8.59 2xhhA1 LEU 19 HA 0.10 0.25 0.94 -0.75 4.35 4.88 2xhhA1 LEU 19 HB2 0.35 0.00 0.02 -0.04 1.64 1.98 2xhhA1 LEU 19 HB3 -0.04 -0.06 0.17 -0.04 1.64 1.67 2xhhA1 LEU 19 HG 0.05 -0.05 -0.30 -0.04 1.64 1.29 2xhhA1 LEU 19 HD13 0.09 0.05 -0.08 -0.04 0.93 0.94 2xhhA1 LEU 19 HD23 0.18 -0.00 -0.13 -0.04 0.89 0.90 2xhhA1 GLN 20 H 0.03 0.77 0.33 -0.55 8.47 9.06 2xhhA1 GLN 20 HA -0.03 0.30 0.94 -0.75 4.36 4.81 2xhhA1 GLN 20 HB2 -0.06 -0.05 -0.02 -0.04 2.15 1.98 2xhhA1 GLN 20 HB3 -0.05 -0.06 -0.30 -0.04 2.02 1.57 2xhhA1 GLN 20 HG2 -0.04 0.01 -0.36 -0.04 2.40 1.98 2xhhA1 GLN 20 HG3 -0.01 -0.02 -0.55 -0.04 2.39 1.76 2xhhA1 GLN 20 HE21 -0.00 0.02 -0.15 -0.04 6.97 6.80 2xhhA1 GLN 20 HE22 -0.01 -0.01 -0.18 -0.04 7.69 7.45 2xhhA1 VAL 21 H -0.02 0.70 0.19 -0.55 8.24 8.56 2xhhA1 VAL 21 HA 0.00 0.39 0.75 -0.75 4.13 4.52 2xhhA1 VAL 21 HB -0.00 -0.04 0.00 -0.04 2.12 2.04 2xhhA1 VAL 21 HG13 0.01 0.05 -0.40 -0.04 0.97 0.59 2xhhA1 VAL 21 HG23 0.02 0.01 -0.33 -0.04 0.95 0.60 2xhhA1 GLY 22 H -0.01 0.68 -0.09 -0.55 8.43 8.46 2xhhA1 GLY 22 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2xhhA1 GLY 22 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 2xhhA1 GLY 23 H -0.04 0.10 -0.45 -0.55 8.43 7.49 2xhhA1 GLY 23 HA2 -0.06 0.00 0.16 -0.51 4.01 3.60 2xhhA1 GLY 23 HA3 -0.03 0.18 0.45 -0.51 4.01 4.10 2xhhA1 THR 24 H -0.03 0.39 -0.48 -0.55 8.28 7.61 2xhhA1 THR 24 HA -0.03 0.17 0.72 -0.75 4.39 4.49 2xhhA1 THR 24 HB -0.02 0.03 0.10 -0.04 4.32 4.38 2xhhA1 THR 24 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.94 2xhhA1 THR 25 H -0.04 0.22 0.10 -0.55 8.28 8.02 2xhhA1 THR 25 HA -0.06 0.13 0.66 -0.75 4.39 4.37 2xhhA1 THR 25 HB -0.06 0.02 0.12 -0.04 4.32 4.36 2xhhA1 THR 25 HG23 -0.10 -0.01 -0.23 -0.04 1.22 0.84 2xhhA1 VAL 26 H -0.07 0.59 0.41 -0.55 8.24 8.62 2xhhA1 VAL 26 HA -0.07 0.00 0.68 -0.75 4.13 3.99 2xhhA1 VAL 26 HB -0.04 0.00 0.07 -0.04 2.12 2.11 2xhhA1 VAL 26 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.85 2xhhA1 VAL 26 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.75 2xhhA1 GLN 27 H -0.22 0.36 0.22 -0.55 8.47 8.28 2xhhA1 GLN 27 HA -0.37 0.15 0.58 -0.75 4.36 3.97 2xhhA1 GLN 27 HB2 -0.30 0.10 -0.20 -0.04 2.15 1.71 2xhhA1 GLN 27 HB3 -0.81 -0.10 -0.07 -0.04 2.02 0.99 2xhhA1 GLN 27 HG2 -0.57 0.01 -0.08 -0.04 2.40 1.72 2xhhA1 GLN 27 HG3 -2.11 0.02 -0.19 -0.04 2.39 0.06 2xhhA1 GLN 27 HE21 -0.10 0.01 0.11 -0.04 6.97 6.94 2xhhA1 GLN 27 HE22 -0.08 -0.04 0.09 -0.04 7.69 7.62 2xhhA1 THR 28 H -0.57 0.30 0.19 -0.55 8.28 7.65 2xhhA1 THR 28 HA -0.37 0.23 1.00 -0.75 4.39 4.49 2xhhA1 THR 28 HB -0.19 0.00 0.03 -0.04 4.32 4.12 2xhhA1 THR 28 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.93 2xhhA1 TRP 29 H 0.03 0.69 0.33 -0.55 7.97 8.47 2xhhA1 TRP 29 HA -0.05 0.17 0.90 -0.75 4.62 4.89 2xhhA1 TRP 29 HB2 -0.41 -0.07 -0.06 -0.04 3.23 2.65 2xhhA1 TRP 29 HB3 -0.31 0.14 -0.10 -0.04 3.23 2.92 2xhhA1 TRP 29 HD1 0.11 0.06 0.02 -0.04 7.22 7.36 2xhhA1 TRP 29 HE1 0.10 0.05 -0.03 -0.04 10.20 10.28 2xhhA1 TRP 29 HE3 -0.18 0.02 -0.19 -0.04 7.59 7.20 2xhhA1 TRP 29 HZ2 0.05 0.12 -0.42 -0.04 7.44 7.14 2xhhA1 TRP 29 HZ3 -0.05 -0.04 -0.18 -0.04 7.13 6.83 2xhhA1 TRP 29 HH2 0.00 0.00 -0.21 -0.04 7.19 6.94 2xhhA1 THR 30 H 0.15 0.18 0.14 -0.55 8.28 8.20 2xhhA1 THR 30 HA 0.07 0.22 0.95 -0.75 4.39 4.87 2xhhA1 THR 30 HB 0.08 -0.05 0.12 -0.04 4.32 4.43 2xhhA1 THR 30 HG23 0.06 0.06 -0.17 -0.04 1.22 1.14 2xhhA1 LEU 31 H 0.02 0.58 0.14 -0.55 8.37 8.57 2xhhA1 LEU 31 HA 0.01 0.09 0.43 -0.75 4.35 4.12 2xhhA1 LEU 31 HB2 -0.03 -0.12 -0.04 -0.04 1.64 1.41 2xhhA1 LEU 31 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 2xhhA1 LEU 31 HG -0.08 0.05 -0.21 -0.04 1.64 1.36 2xhhA1 LEU 31 HD13 -0.12 -0.05 -0.37 -0.04 0.93 0.36 2xhhA1 LEU 31 HD23 -0.43 0.03 -0.26 -0.04 0.89 0.19 2xhhA1 THR 32 H 0.12 0.17 0.21 -0.55 8.28 8.23 2xhhA1 THR 32 HA 0.04 0.27 0.86 -0.75 4.39 4.81 2xhhA1 THR 32 HB 0.02 -0.09 0.22 -0.04 4.32 4.44 2xhhA1 THR 32 HG23 0.06 0.04 0.01 -0.04 1.22 1.28 2xhhA1 THR 33 H 0.02 0.19 0.12 -0.55 8.28 8.06 2xhhA1 THR 33 HA 0.01 0.42 0.63 -0.75 4.39 4.69 2xhhA1 THR 33 HB 0.02 0.05 0.11 -0.04 4.32 4.46 2xhhA1 THR 33 HG23 0.02 0.01 -0.32 -0.04 1.22 0.89 2xhhA1 ALA 34 H -0.00 -0.01 -0.21 -0.55 8.40 7.63 2xhhA1 ALA 34 HA -0.03 0.14 0.80 -0.75 4.34 4.50 2xhhA1 ALA 34 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2xhhA1 MET 35 H -0.06 0.12 0.08 -0.55 8.47 8.07 2xhhA1 MET 35 HA -0.09 0.10 0.33 -0.75 4.52 4.11 2xhhA1 MET 35 HB2 -0.08 0.00 0.09 -0.04 2.15 2.12 2xhhA1 MET 35 HB3 -0.13 -0.03 -0.15 -0.04 2.03 1.67 2xhhA1 MET 35 HG2 -0.10 0.03 -0.04 -0.04 2.63 2.48 2xhhA1 MET 35 HG3 -0.11 0.00 -0.06 -0.04 2.56 2.35 2xhhA1 MET 35 HE3 -0.21 0.02 -0.20 -0.04 2.10 1.68 2xhhA1 GLN 36 H -0.10 0.36 0.34 -0.55 8.47 8.52 2xhhA1 GLN 36 HA -0.21 0.09 0.79 -0.75 4.36 4.27 2xhhA1 GLN 36 HB2 -0.17 0.06 -0.24 -0.04 2.15 1.76 2xhhA1 GLN 36 HB3 -0.19 0.03 0.09 -0.04 2.02 1.90 2xhhA1 GLN 36 HG2 -0.55 -0.03 -0.03 -0.04 2.40 1.74 2xhhA1 GLN 36 HG3 -0.96 0.15 -0.22 -0.04 2.39 1.33 2xhhA1 GLN 36 HE21 -0.20 -0.03 0.08 -0.04 6.97 6.78 2xhhA1 GLN 36 HE22 -0.39 0.32 0.17 -0.04 7.69 7.74 2xhhA1 ASP 37 H -0.30 0.17 0.16 -0.55 8.40 7.88 2xhhA1 ASP 37 HA -0.26 0.16 0.81 -0.75 4.63 4.58 2xhhA1 ASP 37 HB2 -0.20 0.02 0.10 -0.04 2.71 2.59 2xhhA1 ASP 37 HB3 -0.17 -0.01 -0.11 -0.04 2.70 2.38 2xhhA1 TYR 38 H -0.27 0.62 0.37 -0.55 8.29 8.46 2xhhA1 TYR 38 HA -0.49 0.16 0.81 -0.75 4.56 4.29 2xhhA1 TYR 38 HB2 -1.39 -0.05 0.15 -0.04 3.06 1.73 2xhhA1 TYR 38 HB3 -2.70 0.02 -0.02 -0.04 2.98 0.23 2xhhA1 TYR 38 HD2 -0.70 0.07 -0.00 -0.04 7.15 6.48 2xhhA1 TYR 38 HE2 -0.17 0.11 0.00 -0.04 6.85 6.76 2xhhA1 THR 39 H -0.02 0.24 0.18 -0.55 8.28 8.13 2xhhA1 THR 39 HA 0.05 0.00 1.28 -0.75 4.39 4.96 2xhhA1 THR 39 HB 0.03 0.00 0.03 -0.04 4.32 4.34 2xhhA1 THR 39 HG23 0.05 0.01 -0.15 -0.04 1.22 1.08 2xhhA1 ALA 40 H 0.17 0.76 0.44 -0.55 8.40 9.22 2xhhA1 ALA 40 HA 0.17 0.16 0.68 -0.75 4.34 4.59 2xhhA1 ALA 40 HB3 0.22 0.03 -0.02 -0.04 1.41 1.60 2xhhA1 SER 41 H 0.06 0.25 0.22 -0.55 8.46 8.45 2xhhA1 SER 41 HA 0.04 0.00 0.95 -0.75 4.49 4.73 2xhhA1 SER 41 HB2 0.03 0.00 -0.07 -0.04 3.95 3.86 2xhhA1 SER 41 HB3 0.04 0.00 -0.07 -0.04 3.93 3.86 2xhhA1 THR 42 H 0.02 0.73 0.32 -0.55 8.28 8.80 2xhhA1 THR 42 HA 0.01 0.13 0.67 -0.75 4.39 4.44 2xhhA1 THR 42 HB 0.01 0.11 -0.12 -0.04 4.32 4.27 2xhhA1 THR 42 HG23 0.02 0.06 -0.11 -0.04 1.22 1.14 2xhhA1 SER 43 H 0.00 0.17 0.18 -0.55 8.46 8.26 2xhhA1 SER 43 HA 0.01 0.00 0.73 -0.75 4.49 4.47 2xhhA1 SER 43 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 2xhhA1 SER 43 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 2xhhA1 LEU 44 H 0.00 -0.02 -0.11 -0.55 8.37 7.69 2xhhA1 LEU 44 HA -0.00 0.10 0.47 -0.75 4.35 4.16 2xhhA1 LEU 44 HB2 -0.00 -0.00 0.01 -0.04 1.64 1.60 2xhhA1 LEU 44 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 2xhhA1 LEU 44 HG -0.01 -0.09 0.06 -0.04 1.64 1.55 2xhhA1 LEU 44 HD13 -0.01 0.05 0.00 -0.04 0.93 0.93 2xhhA1 LEU 44 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 2xhhA1 THR 45 H 0.00 0.08 0.15 -0.55 8.28 7.96 2xhhA1 THR 45 HA 0.01 0.30 0.99 -0.75 4.39 4.94 2xhhA1 THR 45 HB 0.00 -0.09 0.19 -0.04 4.32 4.39 2xhhA1 THR 45 HG23 0.00 0.07 -0.14 -0.04 1.22 1.10 2xhhA1 GLY 46 H 0.00 0.02 -0.05 -0.55 8.43 7.85 2xhhA1 GLY 46 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 2xhhA1 GLY 46 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2xhhA1 GLU 47 H 0.00 0.14 0.15 -0.55 8.60 8.34 2xhhA1 GLU 47 HA 0.03 0.09 0.14 -0.75 4.29 3.79 2xhhA1 GLU 47 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2xhhA1 GLU 47 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 2xhhA1 GLU 47 HG2 0.01 0.09 -0.53 -0.04 2.34 1.88 2xhhA1 GLU 47 HG3 0.04 -0.05 -0.10 -0.04 2.34 2.18 2xhhA1 ILE 48 H 0.07 0.63 0.08 -0.55 8.25 8.48 2xhhA1 ILE 48 HA 0.04 0.26 0.86 -0.75 4.18 4.60 2xhhA1 ILE 48 HB 0.15 -0.00 0.06 -0.04 1.89 2.06 2xhhA1 ILE 48 HG12 0.04 -0.06 -0.10 -0.04 1.49 1.32 2xhhA1 ILE 48 HG13 0.05 0.06 -0.05 -0.04 1.21 1.23 2xhhA1 ILE 48 HG23 0.06 -0.03 -0.22 -0.04 0.93 0.70 2xhhA1 ILE 48 HD13 0.04 0.02 -0.16 -0.04 0.88 0.75 2xhhA1 ARG 49 H 0.03 0.77 0.37 -0.55 8.46 9.09 2xhhA1 ARG 49 HA 0.20 0.29 1.02 -0.75 4.34 5.09 2xhhA1 ARG 49 HB2 -0.11 -0.06 -0.02 -0.04 1.90 1.66 2xhhA1 ARG 49 HB3 -0.10 0.01 -0.16 -0.04 1.80 1.51 2xhhA1 ARG 49 HG2 -0.23 0.01 -0.22 -0.04 1.67 1.19 2xhhA1 ARG 49 HG3 -0.16 -0.04 -0.41 -0.04 1.67 1.02 2xhhA1 ARG 49 HD2 -0.46 -0.02 -0.17 -0.04 3.22 2.52 2xhhA1 ARG 49 HD3 -1.82 0.01 -0.19 -0.04 3.22 1.19 2xhhA1 VAL 50 H 0.33 0.63 0.27 -0.55 8.24 8.92 2xhhA1 VAL 50 HA 0.16 0.23 0.89 -0.75 4.13 4.65 2xhhA1 VAL 50 HB 0.33 -0.02 0.17 -0.04 2.12 2.55 2xhhA1 VAL 50 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 2xhhA1 VAL 50 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 2xhhA1 ALA 51 H 0.14 0.70 0.24 -0.55 8.40 8.93 2xhhA1 ALA 51 HA 0.25 0.24 0.96 -0.75 4.34 5.04 2xhhA1 ALA 51 HB3 0.11 -0.00 -0.09 -0.04 1.41 1.39 2xhhA1 PHE 52 H 0.29 0.66 0.39 -0.55 8.34 9.13 2xhhA1 PHE 52 HA 0.06 0.22 0.88 -0.75 4.62 5.02 2xhhA1 PHE 52 HB2 0.06 -0.02 0.02 -0.04 3.15 3.17 2xhhA1 PHE 52 HB3 0.08 0.06 0.16 -0.04 3.06 3.32 2xhhA1 PHE 52 HD2 0.07 0.19 -0.22 -0.04 7.28 7.27 2xhhA1 PHE 52 HE2 0.07 0.17 -0.23 -0.04 7.38 7.36 2xhhA1 PHE 52 HZ 0.06 0.02 -0.33 -0.04 7.32 7.04 2xhhA1 THR 53 H 0.14 0.41 0.25 -0.55 8.28 8.53 2xhhA1 THR 53 HA -0.10 0.22 0.93 -0.75 4.39 4.68 2xhhA1 THR 53 HB -0.02 0.03 0.03 -0.04 4.32 4.32 2xhhA1 THR 53 HG23 0.04 0.02 -0.30 -0.04 1.22 0.94 2xhhA1 ASN 54 H -0.30 0.03 0.03 -0.55 8.53 7.74 2xhhA1 ASN 54 HA -0.12 0.31 0.95 -0.75 4.76 5.15 2xhhA1 ASN 54 HB2 0.00 0.08 0.11 -0.04 2.88 3.04 2xhhA1 ASN 54 HB3 -0.00 0.02 -0.10 -0.04 2.79 2.66 2xhhA1 ASN 54 HD21 0.11 0.39 0.14 -0.04 7.03 7.63 2xhhA1 ASN 54 HD22 0.06 0.04 0.03 -0.04 7.74 7.82 2xhhA1 ASP 55 H -0.55 0.08 -0.22 -0.55 8.40 7.16 2xhhA1 ASP 55 HA -0.04 0.02 0.37 -0.75 4.63 4.23 2xhhA1 ASP 55 HB2 -0.48 -0.06 -0.03 -0.04 2.71 2.10 2xhhA1 ASP 55 HB3 -0.17 -0.01 0.06 -0.04 2.70 2.53 2xhhA1 ALA 56 H 0.10 0.32 0.28 -0.55 8.40 8.56 2xhhA1 ALA 56 HA 0.00 0.07 0.38 -0.75 4.34 4.04 2xhhA1 ALA 56 HB3 0.03 0.04 0.02 -0.04 1.41 1.44 2xhhA1 THR 57 H 0.00 0.15 0.13 -0.55 8.28 8.02 2xhhA1 THR 57 HA -0.01 0.01 0.48 -0.75 4.39 4.13 2xhhA1 THR 57 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2xhhA1 THR 57 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2xhhA1 GLY 58 H 0.01 0.14 0.23 -0.55 8.43 8.26 2xhhA1 GLY 58 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2xhhA1 GLY 58 HA3 0.02 0.13 0.42 -0.51 4.01 4.07 2xhhA1 ARG 59 H 0.09 0.51 -0.15 -0.55 8.46 8.36 2xhhA1 ARG 59 HA 0.10 -0.05 0.81 -0.75 4.34 4.45 2xhhA1 ARG 59 HB2 0.27 -0.06 0.14 -0.04 1.90 2.21 2xhhA1 ARG 59 HB3 0.34 -0.09 -0.08 -0.04 1.80 1.93 2xhhA1 ARG 59 HG2 0.11 -0.14 -0.17 -0.04 1.67 1.43 2xhhA1 ARG 59 HG3 0.10 0.16 -0.28 -0.04 1.67 1.60 2xhhA1 ARG 59 HD2 0.13 0.11 -0.06 -0.04 3.22 3.35 2xhhA1 ARG 59 HD3 0.19 -0.08 -0.21 -0.04 3.22 3.08 2xhhA1 ASP 60 H 0.04 0.07 0.33 -0.55 8.40 8.29 2xhhA1 ASP 60 HA 0.04 0.29 0.69 -0.75 4.63 4.89 2xhhA1 ASP 60 HB2 0.29 -0.08 -0.06 -0.04 2.71 2.82 2xhhA1 ASP 60 HB3 0.43 0.03 -0.00 -0.04 2.70 3.11 2xhhA1 VAL 61 H -0.18 0.79 0.32 -0.55 8.24 8.62 2xhhA1 VAL 61 HA -0.23 0.26 1.12 -0.75 4.13 4.52 2xhhA1 VAL 61 HB -0.39 0.01 0.09 -0.04 2.12 1.79 2xhhA1 VAL 61 HG13 -0.17 0.01 -0.26 -0.04 0.97 0.51 2xhhA1 VAL 61 HG23 -0.81 -0.02 -0.23 -0.04 0.95 -0.14 2xhhA1 GLN 62 H -0.33 0.72 0.29 -0.55 8.47 8.61 2xhhA1 GLN 62 HA -0.83 0.25 0.88 -0.75 4.36 3.90 2xhhA1 GLN 62 HB2 -1.83 -0.01 -0.13 -0.04 2.15 0.15 2xhhA1 GLN 62 HB3 -0.60 -0.02 0.04 -0.04 2.02 1.40 2xhhA1 GLN 62 HG2 -0.59 0.02 -0.31 -0.04 2.40 1.48 2xhhA1 GLN 62 HG3 -1.52 -0.04 -0.14 -0.04 2.39 0.65 2xhhA1 GLN 62 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 2xhhA1 GLN 62 HE22 -0.30 -0.03 -0.07 -0.04 7.69 7.25 2xhhA1 VAL 63 H -0.31 0.84 0.27 -0.55 8.24 8.49 2xhhA1 VAL 63 HA -0.16 0.11 1.07 -0.75 4.13 4.39 2xhhA1 VAL 63 HB 0.03 0.04 0.11 -0.04 2.12 2.26 2xhhA1 VAL 63 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 2xhhA1 VAL 63 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.73 2xhhA1 ASP 64 H -0.21 0.60 0.35 -0.55 8.40 8.59 2xhhA1 ASP 64 HA -0.09 0.07 0.65 -0.75 4.63 4.51 2xhhA1 ASP 64 HB2 -0.26 -0.00 0.04 -0.04 2.71 2.45 2xhhA1 ASP 64 HB3 -0.62 -0.03 0.13 -0.04 2.70 2.15 2xhhA1 TYR 65 H -0.26 0.36 0.32 -0.55 8.29 8.16 2xhhA1 TYR 65 HA 0.13 0.08 0.67 -0.75 4.56 4.69 2xhhA1 TYR 65 HB2 0.01 0.17 -0.06 -0.04 3.06 3.14 2xhhA1 TYR 65 HB3 0.02 0.05 -0.13 -0.04 2.98 2.87 2xhhA1 TYR 65 HD2 -0.05 0.04 -0.44 -0.04 7.15 6.66 2xhhA1 TYR 65 HE2 -0.05 0.01 -0.17 -0.04 6.85 6.61 2xhhA1 ILE 66 H -0.03 0.61 0.34 -0.55 8.25 8.62 2xhhA1 ILE 66 HA -0.06 0.25 0.86 -0.75 4.18 4.48 2xhhA1 ILE 66 HB -0.23 0.06 0.09 -0.04 1.89 1.78 2xhhA1 ILE 66 HG12 -0.70 0.02 0.05 -0.04 1.49 0.82 2xhhA1 ILE 66 HG13 -0.16 0.01 -0.30 -0.04 1.21 0.72 2xhhA1 ILE 66 HG23 -0.84 -0.04 -0.10 -0.04 0.93 -0.09 2xhhA1 ILE 66 HD13 -0.25 0.01 -0.12 -0.04 0.88 0.48 2xhhA1 VAL 67 H -0.00 0.57 0.32 -0.55 8.24 8.58 2xhhA1 VAL 67 HA -0.01 0.36 0.78 -0.75 4.13 4.50 2xhhA1 VAL 67 HB 0.02 -0.11 0.05 -0.04 2.12 2.04 2xhhA1 VAL 67 HG13 -0.02 -0.03 -0.43 -0.04 0.97 0.45 2xhhA1 VAL 67 HG23 0.06 0.01 -0.27 -0.04 0.95 0.71 2xhhA1 VAL 68 H 0.01 0.80 0.19 -0.55 8.24 8.68 2xhhA1 VAL 68 HA 0.01 0.29 1.07 -0.75 4.13 4.75 2xhhA1 VAL 68 HB 0.03 0.07 0.16 -0.04 2.12 2.34 2xhhA1 VAL 68 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 2xhhA1 VAL 68 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 2xhhA1 ASN 69 H 0.02 0.62 0.31 -0.55 8.53 8.93 2xhhA1 ASN 69 HA 0.02 -0.03 0.43 -0.75 4.76 4.43 2xhhA1 ASN 69 HB2 0.03 0.20 -0.12 -0.04 2.88 2.95 2xhhA1 ASN 69 HB3 0.03 0.03 0.26 -0.04 2.79 3.06 2xhhA1 ASN 69 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 2xhhA1 ASN 69 HD22 0.03 0.14 -0.03 -0.04 7.74 7.83 2xhhA1 GLY 70 H 0.01 0.02 -0.37 -0.55 8.43 7.55 2xhhA1 GLY 70 HA2 -0.01 -0.05 0.20 -0.51 4.01 3.64 2xhhA1 GLY 70 HA3 0.00 0.15 0.30 -0.51 4.01 3.95 2xhhA1 GLN 71 H 0.01 0.48 -0.47 -0.55 8.47 7.95 2xhhA1 GLN 71 HA -0.02 0.11 0.79 -0.75 4.36 4.48 2xhhA1 GLN 71 HB2 0.05 0.13 0.16 -0.04 2.15 2.45 2xhhA1 GLN 71 HB3 0.05 -0.01 -0.02 -0.04 2.02 2.00 2xhhA1 GLN 71 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 2xhhA1 GLN 71 HG3 0.04 0.08 -0.10 -0.04 2.39 2.37 2xhhA1 GLN 71 HE21 0.14 0.53 0.08 -0.04 6.97 7.67 2xhhA1 GLN 71 HE22 0.07 0.14 0.11 -0.04 7.69 7.97 2xhhA1 THR 72 H -0.07 0.17 0.18 -0.55 8.28 8.01 2xhhA1 THR 72 HA -0.09 0.19 0.74 -0.75 4.39 4.48 2xhhA1 THR 72 HB -0.16 -0.00 0.12 -0.04 4.32 4.23 2xhhA1 THR 72 HG23 -0.47 -0.02 -0.19 -0.04 1.22 0.51 2xhhA1 ARG 73 H 0.03 0.79 0.37 -0.55 8.46 9.10 2xhhA1 ARG 73 HA 0.09 0.13 0.82 -0.75 4.34 4.63 2xhhA1 ARG 73 HB2 0.22 -0.11 0.18 -0.04 1.90 2.15 2xhhA1 ARG 73 HB3 0.30 0.04 0.04 -0.04 1.80 2.13 2xhhA1 ARG 73 HG2 0.10 0.04 -0.09 -0.04 1.67 1.68 2xhhA1 ARG 73 HG3 0.07 0.03 -0.22 -0.04 1.67 1.51 2xhhA1 ARG 73 HD2 0.16 -0.08 -0.00 -0.04 3.22 3.26 2xhhA1 ARG 73 HD3 0.16 0.08 0.04 -0.04 3.22 3.46 2xhhA1 GLN 74 H 0.09 0.19 0.07 -0.55 8.47 8.27 2xhhA1 GLN 74 HA 0.22 0.12 0.59 -0.75 4.36 4.53 2xhhA1 GLN 74 HB2 0.06 -0.01 0.11 -0.04 2.15 2.27 2xhhA1 GLN 74 HB3 0.09 -0.03 0.05 -0.04 2.02 2.08 2xhhA1 GLN 74 HG2 0.01 0.01 -0.01 -0.04 2.40 2.36 2xhhA1 GLN 74 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 2xhhA1 GLN 74 HE21 -0.10 -0.00 -0.07 -0.04 6.97 6.75 2xhhA1 GLN 74 HE22 -0.10 0.03 -0.06 -0.04 7.69 7.51 2xhhA1 ALA 75 H 0.22 0.66 0.32 -0.55 8.40 9.05 2xhhA1 ALA 75 HA 0.05 0.05 0.26 -0.75 4.34 3.95 2xhhA1 ALA 75 HB3 0.12 0.00 -0.04 -0.04 1.41 1.45 2xhhA1 GLU 76 H 0.05 0.13 -0.18 -0.55 8.60 8.05 2xhhA1 GLU 76 HA 0.01 0.05 -0.01 -0.75 4.29 3.58 2xhhA1 GLU 76 HB2 0.03 0.12 0.00 -0.04 2.09 2.20 2xhhA1 GLU 76 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.90 2xhhA1 GLU 76 HG2 0.03 0.03 -0.23 -0.04 2.34 2.13 2xhhA1 GLU 76 HG3 0.03 0.04 -0.07 -0.04 2.34 2.30 2xhhA1 ASN 77 H 0.03 0.25 -0.60 -0.55 8.53 7.66 2xhhA1 ASN 77 HA 0.00 0.16 0.74 -0.75 4.76 4.90 2xhhA1 ASN 77 HB2 0.03 0.11 0.06 -0.04 2.88 3.04 2xhhA1 ASN 77 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 2xhhA1 ASN 77 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2xhhA1 ASN 77 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 2xhhA1 GLN 78 H -0.07 0.46 -0.30 -0.55 8.47 8.01 2xhhA1 GLN 78 HA -0.08 0.09 0.78 -0.75 4.36 4.40 2xhhA1 GLN 78 HB2 -0.31 0.06 0.18 -0.04 2.15 2.05 2xhhA1 GLN 78 HB3 -0.27 0.13 0.18 -0.04 2.02 2.03 2xhhA1 GLN 78 HG2 -0.31 0.10 -0.01 -0.04 2.40 2.14 2xhhA1 GLN 78 HG3 -1.19 -0.05 -0.10 -0.04 2.39 1.01 2xhhA1 GLN 78 HE21 0.09 -0.02 -0.11 -0.04 6.97 6.89 2xhhA1 GLN 78 HE22 0.10 0.35 -0.23 -0.04 7.69 7.88 2xhhA1 SER 79 H -0.04 0.18 0.21 -0.55 8.46 8.26 2xhhA1 SER 79 HA -0.03 0.00 0.36 -0.75 4.49 4.07 2xhhA1 SER 79 HB2 -0.01 0.01 0.13 -0.04 3.95 4.03 2xhhA1 SER 79 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 2xhhA1 VAL 80 H -0.06 0.16 -0.15 -0.55 8.24 7.64 2xhhA1 VAL 80 HA -0.04 0.22 0.93 -0.75 4.13 4.49 2xhhA1 VAL 80 HB 0.01 -0.05 0.20 -0.04 2.12 2.24 2xhhA1 VAL 80 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 2xhhA1 VAL 80 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 2xhhA1 ASN 81 H -0.07 0.36 0.11 -0.55 8.53 8.38 2xhhA1 ASN 81 HA -0.10 0.20 0.95 -0.75 4.76 5.06 2xhhA1 ASN 81 HB2 -0.05 0.05 -0.02 -0.04 2.88 2.82 2xhhA1 ASN 81 HB3 -0.03 0.30 0.26 -0.04 2.79 3.28 2xhhA1 ASN 81 HD21 0.04 0.39 -0.08 -0.04 7.03 7.34 2xhhA1 ASN 81 HD22 -0.00 0.20 0.02 -0.04 7.74 7.92 2xhhA1 THR 82 H -0.28 0.68 0.35 -0.55 8.28 8.47 2xhhA1 THR 82 HA -0.13 0.31 0.81 -0.75 4.39 4.62 2xhhA1 THR 82 HB -0.21 0.10 0.19 -0.04 4.32 4.36 2xhhA1 THR 82 HG23 -0.54 0.02 -0.04 -0.04 1.22 0.63 2xhhA1 GLY 83 H -0.02 0.07 -0.09 -0.55 8.43 7.84 2xhhA1 GLY 83 HA2 0.11 0.31 0.64 -0.51 4.01 4.55 2xhhA1 GLY 83 HA3 0.12 0.06 0.13 -0.51 4.01 3.81 2xhhA1 VAL 84 H 0.07 0.14 0.05 -0.55 8.24 7.96 2xhhA1 VAL 84 HA 0.23 -0.07 0.33 -0.75 4.13 3.86 2xhhA1 VAL 84 HB 0.13 0.23 0.11 -0.04 2.12 2.54 2xhhA1 VAL 84 HG13 0.05 0.00 -0.02 -0.04 0.97 0.96 2xhhA1 VAL 84 HG23 0.25 0.01 -0.16 -0.04 0.95 1.01 2xhhA1 TRP 85 H 1.05 0.11 0.17 -0.55 7.97 8.75 2xhhA1 TRP 85 HA 0.06 0.33 0.73 -0.75 4.62 4.99 2xhhA1 TRP 85 HB2 0.02 -0.02 0.05 -0.04 3.23 3.24 2xhhA1 TRP 85 HB3 -0.25 -0.01 0.17 -0.04 3.23 3.09 2xhhA1 TRP 85 HD1 -0.13 -0.01 -0.15 -0.04 7.22 6.89 2xhhA1 TRP 85 HE1 -0.05 0.01 -0.09 -0.04 10.20 10.02 2xhhA1 TRP 85 HE3 0.03 -0.02 -0.27 -0.04 7.59 7.30 2xhhA1 TRP 85 HZ2 -0.02 0.05 -0.15 -0.04 7.44 7.27 2xhhA1 TRP 85 HZ3 0.01 -0.00 -0.10 -0.04 7.13 6.99 2xhhA1 TRP 85 HH2 -0.01 0.08 -0.14 -0.04 7.19 7.08 2xhhA1 ALA 86 H -0.48 0.72 0.26 -0.55 8.40 8.36 2xhhA1 ALA 86 HA -0.15 0.07 0.63 -0.75 4.34 4.15 2xhhA1 ALA 86 HB3 -0.05 0.01 -0.21 -0.04 1.41 1.12 2xhhA1 ASN 87 H -0.14 0.15 0.11 -0.55 8.53 8.11 2xhhA1 ASN 87 HA -0.12 0.02 0.33 -0.75 4.76 4.24 2xhhA1 ASN 87 HB2 -0.10 -0.02 -0.04 -0.04 2.88 2.67 2xhhA1 ASN 87 HB3 -0.17 0.20 0.03 -0.04 2.79 2.82 2xhhA1 ASN 87 HD21 -0.07 -0.03 0.04 -0.04 7.03 6.93 2xhhA1 ASN 87 HD22 -0.09 0.08 0.04 -0.04 7.74 7.74 2xhhA1 ASN 88 H -0.37 -0.02 -0.30 -0.55 8.53 7.29 2xhhA1 ASN 88 HA -0.33 -0.04 0.19 -0.75 4.76 3.82 2xhhA1 ASN 88 HB2 -0.04 -0.07 -0.18 -0.04 2.88 2.54 2xhhA1 ASN 88 HB3 -0.11 0.18 -0.06 -0.04 2.79 2.75 2xhhA1 ASN 88 HD21 0.10 -0.02 0.03 -0.04 7.03 7.10 2xhhA1 ASN 88 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 2xhhA1 GLN 89 H -1.35 0.18 -0.25 -0.55 8.47 6.50 2xhhA1 GLN 89 HA -0.95 0.03 0.47 -0.75 4.36 3.16 2xhhA1 GLN 89 HB2 -0.23 -0.04 0.07 -0.04 2.15 1.92 2xhhA1 GLN 89 HB3 -0.29 0.14 -0.13 -0.04 2.02 1.69 2xhhA1 GLN 89 HG2 -0.36 0.17 -0.16 -0.04 2.40 2.01 2xhhA1 GLN 89 HG3 -0.25 0.01 -0.46 -0.04 2.39 1.65 2xhhA1 GLN 89 HE21 -0.10 -0.10 -0.00 -0.04 6.97 6.73 2xhhA1 GLN 89 HE22 -0.17 0.31 0.05 -0.04 7.69 7.83 2xhhA1 CYS 90 H -0.07 0.14 0.11 -0.55 8.50 8.13 2xhhA1 CYS 90 HA 0.16 0.02 0.42 -0.75 4.58 4.42 2xhhA1 CYS 90 HB2 0.07 0.02 0.12 -0.04 2.97 3.15 2xhhA1 CYS 90 HB3 0.12 0.14 0.06 -0.04 2.97 3.25 2xhhA1 GLY 91 H 0.06 0.15 -0.20 -0.55 8.43 7.89 2xhhA1 GLY 91 HA2 -0.02 -0.11 0.17 -0.51 4.01 3.54 2xhhA1 GLY 91 HA3 -0.05 0.05 0.40 -0.51 4.01 3.91 2xhhA1 GLY 92 H -0.08 0.33 -0.02 -0.55 8.43 8.11 2xhhA1 GLY 92 HA2 -0.13 0.10 0.15 -0.51 4.01 3.61 2xhhA1 GLY 92 HA3 -0.17 0.14 0.23 -0.51 4.01 3.69 2xhhA1 SER 93 H -0.03 0.15 -0.27 -0.55 8.46 7.76 2xhhA1 SER 93 HA -0.03 0.11 0.72 -0.75 4.49 4.54 2xhhA1 SER 93 HB2 -0.02 -0.02 -0.29 -0.04 3.95 3.57 2xhhA1 SER 93 HB3 0.01 -0.10 -0.14 -0.04 3.93 3.65 2xhhA1 GLY 94 H -0.02 0.10 0.12 -0.55 8.43 8.09 2xhhA1 GLY 94 HA2 -0.03 0.04 0.66 -0.51 4.01 4.17 2xhhA1 GLY 94 HA3 -0.02 0.12 0.38 -0.51 4.01 3.97 2xhhA1 ASN 95 H -0.03 0.55 0.15 -0.55 8.53 8.65 2xhhA1 ASN 95 HA -0.02 0.11 0.24 -0.75 4.76 4.34 2xhhA1 ASN 95 HB2 0.01 0.06 -0.08 -0.04 2.88 2.83 2xhhA1 ASN 95 HB3 0.01 0.12 0.20 -0.04 2.79 3.07 2xhhA1 ASN 95 HD21 -0.01 -0.07 -0.31 -0.04 7.03 6.60 2xhhA1 ASN 95 HD22 -0.01 0.18 -0.29 -0.04 7.74 7.58 2xhhA1 SER 96 H -0.00 0.21 -0.07 -0.55 8.46 8.05 2xhhA1 SER 96 HA 0.08 0.15 0.76 -0.75 4.49 4.73 2xhhA1 SER 96 HB2 0.10 0.17 -0.19 -0.04 3.95 3.99 2xhhA1 SER 96 HB3 0.08 0.03 -0.06 -0.04 3.93 3.95 2xhhA1 GLU 97 H 0.06 0.18 0.10 -0.55 8.60 8.39 2xhhA1 GLU 97 HA -0.08 0.15 0.59 -0.75 4.29 4.20 2xhhA1 GLU 97 HB2 -0.30 -0.02 0.07 -0.04 2.09 1.80 2xhhA1 GLU 97 HB3 -0.37 -0.03 0.08 -0.04 1.99 1.64 2xhhA1 GLU 97 HG2 -0.04 0.03 0.13 -0.04 2.34 2.42 2xhhA1 GLU 97 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 2xhhA1 TRP 98 H 0.17 0.03 -0.27 -0.55 7.97 7.36 2xhhA1 TRP 98 HA -0.15 0.30 0.68 -0.75 4.62 4.69 2xhhA1 TRP 98 HB2 -0.13 -0.04 0.05 -0.04 3.23 3.06 2xhhA1 TRP 98 HB3 -0.90 -0.02 -0.13 -0.04 3.23 2.14 2xhhA1 TRP 98 HD1 0.03 -0.04 0.01 -0.04 7.22 7.19 2xhhA1 TRP 98 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 2xhhA1 TRP 98 HE3 -0.23 0.07 -0.21 -0.04 7.59 7.17 2xhhA1 TRP 98 HZ2 0.03 0.02 -0.08 -0.04 7.44 7.38 2xhhA1 TRP 98 HZ3 -0.01 -0.05 -0.32 -0.04 7.13 6.72 2xhhA1 TRP 98 HH2 0.02 0.04 -0.13 -0.04 7.19 7.07 2xhhA1 LEU 99 H -0.01 0.85 0.26 -0.55 8.37 8.92 2xhhA1 LEU 99 HA 0.10 -0.03 0.39 -0.75 4.35 4.06 2xhhA1 LEU 99 HB2 0.02 -0.06 0.11 -0.04 1.64 1.67 2xhhA1 LEU 99 HB3 0.28 0.15 -0.06 -0.04 1.64 1.97 2xhhA1 LEU 99 HG 0.04 0.05 -0.40 -0.04 1.64 1.29 2xhhA1 LEU 99 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 2xhhA1 LEU 99 HD23 0.08 -0.01 -0.28 -0.04 0.89 0.64 2xhhA1 HIS 100 H 0.17 0.25 -0.18 -0.55 8.41 8.11 2xhhA1 HIS 100 HA 0.24 0.08 0.86 -0.75 4.63 5.06 2xhhA1 HIS 100 HB2 0.27 0.04 0.19 -0.04 3.26 3.72 2xhhA1 HIS 100 HB3 0.10 0.04 0.05 -0.04 3.20 3.35 2xhhA1 HIS 100 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.88 2xhhA1 HIS 100 HE1 -0.15 0.08 0.01 -0.04 7.75 7.65 2xhhA1 CYS 101 H 0.34 0.53 0.21 -0.55 8.50 9.03 2xhhA1 CYS 101 HA 0.16 0.11 0.75 -0.75 4.58 4.85 2xhhA1 CYS 101 HB2 0.18 0.06 0.02 -0.04 2.97 3.20 2xhhA1 CYS 101 HB3 0.14 0.02 0.12 -0.04 2.97 3.21 2xhhA1 ASN 102 H -0.05 0.09 0.10 -0.55 8.53 8.13 2xhhA1 ASN 102 HA -0.21 0.11 0.47 -0.75 4.76 4.38 2xhhA1 ASN 102 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.89 2xhhA1 ASN 102 HB3 -0.06 0.07 0.05 -0.04 2.79 2.82 2xhhA1 ASN 102 HD21 -0.13 0.08 -0.03 -0.04 7.03 6.90 2xhhA1 ASN 102 HD22 -0.07 0.01 0.02 -0.04 7.74 7.67 2xhhA1 GLY 103 H 0.12 0.48 0.39 -0.55 8.43 8.87 2xhhA1 GLY 103 HA2 0.10 0.05 0.23 -0.51 4.01 3.88 2xhhA1 GLY 103 HA3 0.02 0.09 0.27 -0.51 4.01 3.89 2xhhA1 TYR 104 H -0.30 0.15 0.18 -0.55 8.29 7.77 2xhhA1 TYR 104 HA 0.11 0.30 1.05 -0.75 4.56 5.26 2xhhA1 TYR 104 HB2 0.09 0.07 -0.19 -0.04 3.06 2.99 2xhhA1 TYR 104 HB3 0.08 -0.00 -0.33 -0.04 2.98 2.68 2xhhA1 TYR 104 HD2 0.04 0.01 -0.45 -0.04 7.15 6.70 2xhhA1 TYR 104 HE2 0.02 0.02 -0.12 -0.04 6.85 6.74 2xhhA1 ILE 105 H 0.24 0.54 0.33 -0.55 8.25 8.81 2xhhA1 ILE 105 HA -0.02 0.29 1.03 -0.75 4.18 4.73 2xhhA1 ILE 105 HB 0.13 -0.09 0.14 -0.04 1.89 2.02 2xhhA1 ILE 105 HG12 -0.03 0.06 0.05 -0.04 1.49 1.54 2xhhA1 ILE 105 HG13 0.06 -0.14 -0.12 -0.04 1.21 0.97 2xhhA1 ILE 105 HG23 -0.54 0.04 -0.03 -0.04 0.93 0.36 2xhhA1 ILE 105 HD13 0.02 0.01 -0.11 -0.04 0.88 0.75 2xhhA1 SER 106 H 0.03 0.45 0.18 -0.55 8.46 8.57 2xhhA1 SER 106 HA 0.18 0.25 1.08 -0.75 4.49 5.24 2xhhA1 SER 106 HB2 0.27 -0.01 -0.00 -0.04 3.95 4.17 2xhhA1 SER 106 HB3 0.09 -0.03 0.14 -0.04 3.93 4.09 2xhhA1 PHE 107 H 0.29 0.77 0.31 -0.55 8.34 9.16 2xhhA1 PHE 107 HA 0.05 0.15 0.80 -0.75 4.62 4.87 2xhhA1 PHE 107 HB2 0.05 0.04 0.02 -0.04 3.15 3.21 2xhhA1 PHE 107 HB3 0.04 0.02 0.11 -0.04 3.06 3.19 2xhhA1 PHE 107 HD2 0.06 0.04 -0.15 -0.04 7.28 7.19 2xhhA1 PHE 107 HE2 0.06 -0.01 -0.19 -0.04 7.38 7.19 2xhhA1 PHE 107 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.10 2xhhA1 GLY 108 H 0.10 -0.02 -0.08 -0.55 8.43 7.87 2xhhA1 GLY 108 HA2 0.05 -0.06 0.34 -0.51 4.01 3.83 2xhhA1 GLY 108 HA3 0.06 0.24 0.63 -0.51 4.01 4.43 2xhhA1 ASN 109 H 0.03 0.09 0.09 -0.55 8.53 8.19 2xhhA1 ASN 109 HA 0.03 0.01 0.14 -0.75 4.76 4.18 2xhhA1 ASN 109 HB2 0.01 0.10 0.01 -0.04 2.88 2.96 2xhhA1 ASN 109 HB3 0.01 0.09 0.05 -0.04 2.79 2.89 2xhhA1 ASN 109 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 2xhhA1 ASN 109 HD22 0.01 0.10 0.03 -0.04 7.74 7.84 2xhhA1 VAL 110 H 0.02 0.45 0.05 -0.55 8.24 8.20 2xhhA1 VAL 110 HA 0.02 0.05 0.32 -0.75 4.13 3.76 2xhhA1 VAL 110 HB 0.01 -0.03 0.21 -0.04 2.12 2.26 2xhhA1 VAL 110 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 2xhhA1 VAL 110 HG23 0.02 0.08 -0.07 -0.04 0.95 0.94 2xhhA1 SER 111 H -0.00 0.13 -0.07 -0.55 8.46 7.97 2xhhA1 SER 111 HA -0.04 0.14 0.87 -0.75 4.49 4.70 2xhhA1 SER 111 HB2 0.01 0.02 -0.00 -0.04 3.95 3.93 2xhhA1 SER 111 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 2xhhA1 LEU 112 H -0.23 0.03 0.19 -0.55 8.37 7.82 2xhhA1 LEU 112 HA -0.07 0.16 0.82 -0.75 4.35 4.51 2xhhA1 LEU 112 HB2 -0.82 -0.05 0.04 -0.04 1.64 0.77 2xhhA1 LEU 112 HB3 -0.16 0.01 0.09 -0.04 1.64 1.54 2xhhA1 LEU 112 HG -0.10 0.16 -0.33 -0.04 1.64 1.33 2xhhA1 LEU 112 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 2xhhA1 LEU 112 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 2xhhA1 GLU 113 H -0.01 0.26 0.21 -0.55 8.60 8.51 2xhhA1 GLU 113 HA -0.01 0.44 1.10 -0.75 4.29 5.06 2xhhA1 GLU 113 HB2 -0.00 0.01 -0.26 -0.04 2.09 1.79 2xhhA1 GLU 113 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2xhhA1 GLU 113 HG2 -0.21 -0.17 -0.19 -0.04 2.34 1.73 2xhhA1 GLU 113 HG3 -0.58 0.15 -0.22 -0.04 2.34 1.64 2xhhA1 HIS 114 H 0.09 0.72 0.23 -0.55 8.41 8.91 2xhhA1 HIS 114 HA 0.02 0.05 0.45 -0.75 4.63 4.38 2xhhA1 HIS 114 HB2 0.06 0.09 -0.03 -0.04 3.26 3.35 2xhhA1 HIS 114 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 2xhhA1 HIS 114 HD2 -0.21 0.01 -0.10 -0.04 6.97 6.63 2xhhA1 HIS 114 HE1 -0.11 0.00 0.03 -0.04 7.75 7.63 2xhhA1 HIS 115 H -0.18 0.17 0.10 -0.55 8.41 7.96 2xhhA1 HIS 115 HA -0.20 0.04 0.35 -0.75 4.63 4.07 2xhhA1 HIS 115 HB2 -0.03 0.11 -0.14 -0.04 3.26 3.16 2xhhA1 HIS 115 HB3 -0.06 0.04 0.22 -0.04 3.20 3.36 2xhhA1 HIS 115 HD2 -0.51 -0.06 0.10 -0.04 6.97 6.45 2xhhA1 HIS 115 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 2xhhA1 HIS 116 H -0.37 0.01 -0.28 -0.55 8.41 7.22 2xhhA1 HIS 116 HA -0.23 -0.02 0.18 -0.75 4.63 3.81 2xhhA1 HIS 116 HB2 -0.22 0.22 -0.06 -0.04 3.26 3.17 2xhhA1 HIS 116 HB3 -0.08 -0.00 0.14 -0.04 3.20 3.21 2xhhA1 HIS 116 HD2 -0.14 -0.00 -0.26 -0.04 6.97 6.52 2xhhA1 HIS 116 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2xhhA1 HIS 117 H -0.14 0.56 -0.50 -0.55 8.41 7.79 2xhhA1 HIS 117 HA 0.03 0.15 0.90 -0.75 4.63 4.95 2xhhA1 HIS 117 HB2 0.06 -0.01 0.07 -0.04 3.26 3.34 2xhhA1 HIS 117 HB3 0.06 0.01 -0.01 -0.04 3.20 3.21 2xhhA1 HIS 117 HD2 0.07 0.01 0.01 -0.04 6.97 7.02 2xhhA1 HIS 117 HE1 0.05 -0.04 -0.00 -0.04 7.75 7.72 2xhhA1 HIS 118 H 0.24 0.24 0.14 -0.55 8.41 8.49 2xhhA1 HIS 118 HA 0.10 0.31 0.96 -0.75 4.63 5.24 2xhhA1 HIS 118 HB2 0.07 0.01 0.11 -0.04 3.26 3.41 2xhhA1 HIS 118 HB3 0.03 -0.01 0.00 -0.04 3.20 3.19 2xhhA1 HIS 118 HD2 0.07 0.07 -0.01 -0.04 6.97 7.05 2xhhA1 HIS 118 HE1 0.01 -0.03 -0.12 -0.04 7.75 7.57 2xhhA1 HIS 119 H -0.07 0.52 0.18 -0.55 8.41 8.50 2xhhA1 HIS 119 HA 0.07 0.23 0.70 -0.75 4.63 4.87 2xhhA1 HIS 119 HB2 0.03 0.04 0.03 -0.04 3.26 3.33 2xhhA1 HIS 119 HB3 0.05 0.03 -0.31 -0.04 3.20 2.93 2xhhA1 HIS 119 HD2 0.06 0.06 -0.31 -0.04 6.97 6.73 2xhhA1 HIS 119 HE1 0.00 0.01 -0.06 -0.04 7.75 7.67