============================================================================= 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. TYR 28 0.840 0.431 21.041 39.747 -99.200 -91.000 HIS 47 0.900 -18.385 31.577 25.048 -99.200 -91.000 PHE 53 1.000 -9.380 17.424 29.458 -99.200 -91.000 HIS 58 0.900 4.433 8.173 25.459 -99.200 -91.000 TRP 65 1.040 -3.069 13.107 20.221 -99.200 -91.000 TRP6 65 1.020 -3.091 12.825 22.566 -99.200 -91.000 HIS 67 0.900 2.283 17.651 13.227 -99.200 -91.000 HIS 73 0.900 -9.554 18.858 16.957 -99.200 -91.000 TYR 83 0.840 6.998 16.310 27.397 -99.200 -91.000 HIS 85 0.900 8.724 24.665 32.311 -99.200 -91.000 HIS 106 0.900 2.413 26.681 32.070 -99.200 -91.000 HIS 111 0.900 6.100 33.236 35.303 -99.200 -91.000 PHE 116 1.000 13.344 22.837 36.760 -99.200 -91.000 HIS 118 0.900 11.467 31.339 37.521 -99.200 -91.000 HIS 119 0.900 12.122 29.794 27.629 -99.200 -91.000 TYR 121 0.840 12.427 26.062 24.388 -99.200 -91.000 TYR 138 0.840 -6.703 22.973 32.042 -99.200 -91.000 PHE 140 1.000 -9.837 32.959 34.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0iH1 PRO 1 HA 0.02 -0.05 0.22 -0.51 4.44 4.11 1d0iH1 PRO 1 HB2 0.01 0.12 0.03 -0.04 2.28 2.40 1d0iH1 PRO 1 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 1d0iH1 PRO 1 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1d0iH1 PRO 1 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 1d0iH1 PRO 1 HD2 0.01 -0.06 0.02 -0.04 3.68 3.60 1d0iH1 PRO 1 HD3 0.01 -0.06 0.03 -0.04 3.65 3.59 1d0iH1 ARG 2 H 0.02 0.15 0.06 -0.55 8.46 8.14 1d0iH1 ARG 2 HA 0.01 -0.04 0.43 -0.75 4.34 3.99 1d0iH1 ARG 2 HB2 0.02 0.12 -0.13 -0.04 1.90 1.86 1d0iH1 ARG 2 HB3 0.00 0.00 -0.13 -0.04 1.80 1.63 1d0iH1 ARG 2 HG2 -0.00 -0.06 -0.07 -0.04 1.67 1.50 1d0iH1 ARG 2 HG3 0.01 0.00 -0.06 -0.04 1.67 1.58 1d0iH1 ARG 2 HD2 -0.02 0.00 -0.28 -0.04 3.22 2.88 1d0iH1 ARG 2 HD3 -0.00 0.00 -0.10 -0.04 3.22 3.08 1d0iH1 SER 3 H 0.01 0.00 0.17 -0.55 8.46 8.09 1d0iH1 SER 3 HA 0.01 0.28 0.78 -0.75 4.49 4.80 1d0iH1 SER 3 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1d0iH1 SER 3 HB3 0.01 0.14 0.11 -0.04 3.93 4.15 1d0iH1 LEU 4 H 0.02 0.20 0.12 -0.55 8.37 8.16 1d0iH1 LEU 4 HA 0.02 0.18 0.34 -0.75 4.35 4.15 1d0iH1 LEU 4 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 1d0iH1 LEU 4 HB3 0.05 0.07 -0.23 -0.04 1.64 1.48 1d0iH1 LEU 4 HG 0.03 -0.05 -0.01 -0.04 1.64 1.58 1d0iH1 LEU 4 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 1d0iH1 LEU 4 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1d0iH1 ALA 5 H 0.02 -0.00 -0.23 -0.55 8.40 7.64 1d0iH1 ALA 5 HA 0.01 0.32 0.57 -0.75 4.34 4.49 1d0iH1 ALA 5 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1d0iH1 ASN 6 H 0.00 0.11 -0.32 -0.55 8.53 7.78 1d0iH1 ASN 6 HA -0.01 0.12 0.65 -0.75 4.76 4.77 1d0iH1 ASN 6 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 1d0iH1 ASN 6 HB3 -0.00 -0.12 0.06 -0.04 2.79 2.69 1d0iH1 ASN 6 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 1d0iH1 ASN 6 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1d0iH1 ALA 7 H -0.01 0.34 -0.17 -0.55 8.40 8.01 1d0iH1 ALA 7 HA -0.07 0.13 0.78 -0.75 4.34 4.42 1d0iH1 ALA 7 HB3 -0.05 0.04 -0.32 -0.04 1.41 1.04 1d0iH1 PRO 8 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1d0iH1 PRO 8 HB2 0.09 -0.02 -0.35 -0.04 2.28 1.96 1d0iH1 PRO 8 HB3 -0.00 -0.02 -0.23 -0.04 2.02 1.73 1d0iH1 PRO 8 HG2 -0.49 0.03 -0.01 -0.04 2.03 1.51 1d0iH1 PRO 8 HG3 -0.15 -0.00 -0.02 -0.04 2.03 1.81 1d0iH1 PRO 8 HD2 -0.24 0.33 0.29 -0.04 3.68 4.02 1d0iH1 PRO 8 HD3 -0.11 0.12 0.13 -0.04 3.65 3.75 1d0iH1 ILE 9 H 0.06 0.72 0.38 -0.55 8.25 8.86 1d0iH1 ILE 9 HA 0.09 0.10 0.76 -0.75 4.18 4.38 1d0iH1 ILE 9 HB 0.07 -0.08 0.12 -0.04 1.89 1.95 1d0iH1 ILE 9 HG12 0.04 0.05 -0.08 -0.04 1.49 1.47 1d0iH1 ILE 9 HG13 0.05 0.07 0.07 -0.04 1.21 1.36 1d0iH1 ILE 9 HG23 0.05 0.01 -0.27 -0.04 0.93 0.68 1d0iH1 ILE 9 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 1d0iH1 MET 10 H 0.07 0.60 0.28 -0.55 8.47 8.88 1d0iH1 MET 10 HA -0.02 0.14 0.87 -0.75 4.52 4.76 1d0iH1 MET 10 HB2 -0.60 0.03 0.06 -0.04 2.15 1.60 1d0iH1 MET 10 HB3 -0.14 0.09 0.22 -0.04 2.03 2.16 1d0iH1 MET 10 HG2 -0.13 -0.10 -0.28 -0.04 2.63 2.08 1d0iH1 MET 10 HG3 -0.24 0.00 -0.00 -0.04 2.56 2.28 1d0iH1 MET 10 HE3 -0.59 0.00 -0.07 -0.04 2.10 1.39 1d0iH1 ILE 11 H -0.08 0.68 0.32 -0.55 8.25 8.62 1d0iH1 ILE 11 HA -0.02 0.30 1.10 -0.75 4.18 4.80 1d0iH1 ILE 11 HB -0.28 -0.15 0.23 -0.04 1.89 1.65 1d0iH1 ILE 11 HG12 0.10 0.05 -0.20 -0.04 1.49 1.39 1d0iH1 ILE 11 HG13 0.30 -0.07 -0.09 -0.04 1.21 1.31 1d0iH1 ILE 11 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 1d0iH1 ILE 11 HD13 0.13 0.02 -0.19 -0.04 0.88 0.80 1d0iH1 LEU 12 H -0.05 0.75 0.31 -0.55 8.37 8.84 1d0iH1 LEU 12 HA -0.09 0.18 0.89 -0.75 4.35 4.57 1d0iH1 LEU 12 HB2 0.02 -0.03 0.08 -0.04 1.64 1.66 1d0iH1 LEU 12 HB3 0.12 -0.06 -0.07 -0.04 1.64 1.58 1d0iH1 LEU 12 HG -0.04 0.04 -0.25 -0.04 1.64 1.36 1d0iH1 LEU 12 HD13 0.08 0.01 -0.15 -0.04 0.93 0.82 1d0iH1 LEU 12 HD23 0.06 0.02 -0.18 -0.04 0.89 0.75 1d0iH1 ASN 13 H -0.01 0.50 0.32 -0.55 8.53 8.79 1d0iH1 ASN 13 HA 0.03 0.14 0.99 -0.75 4.76 5.16 1d0iH1 ASN 13 HB2 -0.04 0.01 0.30 -0.04 2.88 3.11 1d0iH1 ASN 13 HB3 0.05 -0.07 0.08 -0.04 2.79 2.81 1d0iH1 ASN 13 HD21 -1.14 -0.04 -0.20 -0.04 7.03 5.61 1d0iH1 ASN 13 HD22 -0.78 0.40 -0.01 -0.04 7.74 7.31 1d0iH1 GLY 14 H 0.04 0.72 0.27 -0.55 8.43 8.91 1d0iH1 GLY 14 HA2 0.09 0.11 0.54 -0.51 4.01 4.25 1d0iH1 GLY 14 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 1d0iH1 PRO 15 HA -0.05 0.01 0.20 -0.51 4.44 4.09 1d0iH1 PRO 15 HB2 -0.21 0.05 0.10 -0.04 2.28 2.18 1d0iH1 PRO 15 HB3 -0.20 0.12 0.24 -0.04 2.02 2.14 1d0iH1 PRO 15 HG2 -0.43 -0.15 0.23 -0.04 2.03 1.64 1d0iH1 PRO 15 HG3 -1.39 0.07 0.14 -0.04 2.03 0.81 1d0iH1 PRO 15 HD2 -0.20 0.27 0.26 -0.04 3.68 3.97 1d0iH1 PRO 15 HD3 -0.10 0.17 0.19 -0.04 3.65 3.86 1d0iH1 ASN 16 H -0.04 0.14 0.13 -0.55 8.53 8.21 1d0iH1 ASN 16 HA -0.04 0.02 0.33 -0.75 4.76 4.32 1d0iH1 ASN 16 HB2 -0.08 0.16 0.06 -0.04 2.88 2.97 1d0iH1 ASN 16 HB3 -0.08 0.02 0.13 -0.04 2.79 2.81 1d0iH1 ASN 16 HD21 -0.09 0.04 -0.05 -0.04 7.03 6.89 1d0iH1 ASN 16 HD22 -0.09 0.04 -0.18 -0.04 7.74 7.47 1d0iH1 LEU 17 H -0.01 0.40 -0.59 -0.55 8.37 7.63 1d0iH1 LEU 17 HA -0.04 0.07 0.19 -0.75 4.35 3.82 1d0iH1 LEU 17 HB2 0.05 0.16 0.01 -0.04 1.64 1.81 1d0iH1 LEU 17 HB3 0.07 -0.02 0.08 -0.04 1.64 1.73 1d0iH1 LEU 17 HG 0.01 0.10 -0.13 -0.04 1.64 1.58 1d0iH1 LEU 17 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 1d0iH1 LEU 17 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.89 1d0iH1 ASN 18 H 0.02 0.04 -0.30 -0.55 8.53 7.74 1d0iH1 ASN 18 HA 0.05 0.06 0.32 -0.75 4.76 4.43 1d0iH1 ASN 18 HB2 0.03 0.07 0.03 -0.04 2.88 2.98 1d0iH1 ASN 18 HB3 0.05 0.00 0.02 -0.04 2.79 2.83 1d0iH1 ASN 18 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1d0iH1 ASN 18 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 1d0iH1 LEU 19 H -0.02 0.40 -0.38 -0.55 8.37 7.82 1d0iH1 LEU 19 HA -0.01 0.18 0.70 -0.75 4.35 4.46 1d0iH1 LEU 19 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 1d0iH1 LEU 19 HB3 -0.03 -0.06 0.16 -0.04 1.64 1.67 1d0iH1 LEU 19 HG -0.02 -0.13 -0.06 -0.04 1.64 1.39 1d0iH1 LEU 19 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 1d0iH1 LEU 19 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.78 1d0iH1 LEU 20 H -0.01 0.45 -0.31 -0.55 8.37 7.94 1d0iH1 LEU 20 HA -0.06 -0.01 0.36 -0.75 4.35 3.89 1d0iH1 LEU 20 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1d0iH1 LEU 20 HB3 0.02 -0.21 0.05 -0.04 1.64 1.45 1d0iH1 LEU 20 HG 0.06 0.34 -0.22 -0.04 1.64 1.77 1d0iH1 LEU 20 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1d0iH1 LEU 20 HD23 0.06 -0.06 -0.29 -0.04 0.89 0.56 1d0iH1 GLY 21 H 0.02 0.17 0.08 -0.55 8.43 8.16 1d0iH1 GLY 21 HA2 0.03 0.05 0.16 -0.51 4.01 3.74 1d0iH1 GLY 21 HA3 0.01 0.13 0.44 -0.51 4.01 4.08 1d0iH1 GLN 22 H -0.01 0.37 -0.20 -0.55 8.47 8.09 1d0iH1 GLN 22 HA 0.01 0.15 0.69 -0.75 4.36 4.44 1d0iH1 GLN 22 HB2 -0.01 0.08 0.15 -0.04 2.15 2.34 1d0iH1 GLN 22 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1d0iH1 GLN 22 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 1d0iH1 GLN 22 HG3 -0.00 0.03 -0.17 -0.04 2.39 2.20 1d0iH1 GLN 22 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.89 1d0iH1 GLN 22 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1d0iH1 ARG 23 H -0.01 0.12 0.09 -0.55 8.46 8.10 1d0iH1 ARG 23 HA 0.02 0.16 0.78 -0.75 4.34 4.54 1d0iH1 ARG 23 HB2 -0.01 -0.02 -0.07 -0.04 1.90 1.76 1d0iH1 ARG 23 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1d0iH1 ARG 23 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.54 1d0iH1 ARG 23 HG3 -0.04 0.04 0.10 -0.04 1.67 1.73 1d0iH1 ARG 23 HD2 -0.11 0.15 -0.22 -0.04 3.22 3.00 1d0iH1 ARG 23 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1d0iH1 GLN 24 H 0.04 0.15 0.13 -0.55 8.47 8.25 1d0iH1 GLN 24 HA 0.07 0.06 0.40 -0.75 4.36 4.13 1d0iH1 GLN 24 HB2 0.14 -0.10 0.14 -0.04 2.15 2.30 1d0iH1 GLN 24 HB3 0.09 0.08 0.13 -0.04 2.02 2.28 1d0iH1 GLN 24 HG2 0.11 -0.01 -0.46 -0.04 2.40 2.00 1d0iH1 GLN 24 HG3 0.50 -0.06 0.01 -0.04 2.39 2.80 1d0iH1 GLN 24 HE21 0.11 0.03 -0.01 -0.04 6.97 7.06 1d0iH1 GLN 24 HE22 0.20 -0.01 -0.00 -0.04 7.69 7.83 1d0iH1 PRO 25 HA 0.09 0.27 0.47 -0.51 4.44 4.76 1d0iH1 PRO 25 HB2 0.03 -0.00 -0.12 -0.04 2.28 2.15 1d0iH1 PRO 25 HB3 0.04 0.20 -0.15 -0.04 2.02 2.07 1d0iH1 PRO 25 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 1d0iH1 PRO 25 HG3 0.03 0.15 -0.08 -0.04 2.03 2.08 1d0iH1 PRO 25 HD2 0.04 0.04 0.13 -0.04 3.68 3.85 1d0iH1 PRO 25 HD3 0.04 0.12 -0.11 -0.04 3.65 3.66 1d0iH1 GLU 26 H 0.04 0.08 -0.19 -0.55 8.60 7.98 1d0iH1 GLU 26 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1d0iH1 GLU 26 HB2 0.00 0.03 -0.06 -0.04 2.09 2.02 1d0iH1 GLU 26 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 1d0iH1 GLU 26 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1d0iH1 GLU 26 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 1d0iH1 ILE 27 H 0.03 0.01 -0.22 -0.55 8.25 7.51 1d0iH1 ILE 27 HA -0.12 0.14 0.60 -0.75 4.18 4.04 1d0iH1 ILE 27 HB 0.03 0.08 0.13 -0.04 1.89 2.10 1d0iH1 ILE 27 HG12 -0.04 0.07 -0.03 -0.04 1.49 1.44 1d0iH1 ILE 27 HG13 0.01 -0.12 -0.00 -0.04 1.21 1.06 1d0iH1 ILE 27 HG23 -0.50 -0.02 -0.09 -0.04 0.93 0.28 1d0iH1 ILE 27 HD13 0.06 0.00 0.01 -0.04 0.88 0.91 1d0iH1 TYR 28 H 0.16 0.64 0.17 -0.55 8.29 8.70 1d0iH1 TYR 28 HA 0.04 0.09 0.75 -0.75 4.56 4.68 1d0iH1 TYR 28 HB2 0.03 0.36 0.12 -0.04 3.06 3.52 1d0iH1 TYR 28 HB3 0.04 -0.09 0.05 -0.04 2.98 2.93 1d0iH1 TYR 28 HD2 0.04 0.06 0.01 -0.04 7.15 7.22 1d0iH1 TYR 28 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.78 1d0iH1 GLY 29 H 0.07 0.29 -0.08 -0.55 8.43 8.17 1d0iH1 GLY 29 HA2 0.04 0.14 0.38 -0.51 4.01 4.06 1d0iH1 GLY 29 HA3 0.06 -0.02 0.68 -0.51 4.01 4.21 1d0iH1 SER 30 H 0.03 0.04 0.21 -0.55 8.46 8.19 1d0iH1 SER 30 HA 0.03 0.28 0.83 -0.75 4.49 4.88 1d0iH1 SER 30 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1d0iH1 SER 30 HB3 0.02 0.00 -0.06 -0.04 3.93 3.85 1d0iH1 ASP 31 H 0.03 -0.07 0.09 -0.55 8.40 7.90 1d0iH1 ASP 31 HA -0.00 0.10 0.57 -0.75 4.63 4.54 1d0iH1 ASP 31 HB2 0.01 -0.00 0.06 -0.04 2.71 2.74 1d0iH1 ASP 31 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 1d0iH1 THR 32 H -0.02 0.00 0.16 -0.55 8.28 7.87 1d0iH1 THR 32 HA -0.00 0.56 0.64 -0.75 4.39 4.83 1d0iH1 THR 32 HB -0.02 0.00 0.16 -0.04 4.32 4.43 1d0iH1 THR 32 HG23 -0.01 0.08 0.01 -0.04 1.22 1.26 1d0iH1 LEU 33 H -0.00 0.35 0.16 -0.55 8.37 8.33 1d0iH1 LEU 33 HA -0.01 0.06 0.35 -0.75 4.35 4.00 1d0iH1 LEU 33 HB2 0.05 0.17 0.14 -0.04 1.64 1.96 1d0iH1 LEU 33 HB3 0.06 0.03 0.05 -0.04 1.64 1.74 1d0iH1 LEU 33 HG 0.42 -0.01 -0.05 -0.04 1.64 1.96 1d0iH1 LEU 33 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 1d0iH1 LEU 33 HD23 0.14 0.02 -0.26 -0.04 0.89 0.75 1d0iH1 ALA 34 H -0.06 0.11 -0.16 -0.55 8.40 7.75 1d0iH1 ALA 34 HA -0.23 0.12 0.46 -0.75 4.34 3.93 1d0iH1 ALA 34 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 1d0iH1 ASP 35 H -0.08 0.04 -0.25 -0.55 8.40 7.56 1d0iH1 ASP 35 HA -0.10 0.09 0.45 -0.75 4.63 4.33 1d0iH1 ASP 35 HB2 -0.06 0.07 0.16 -0.04 2.71 2.85 1d0iH1 ASP 35 HB3 -0.05 0.05 0.05 -0.04 2.70 2.71 1d0iH1 VAL 36 H -0.14 0.47 -0.17 -0.55 8.24 7.85 1d0iH1 VAL 36 HA -0.17 -0.01 0.34 -0.75 4.13 3.54 1d0iH1 VAL 36 HB -0.19 0.13 0.07 -0.04 2.12 2.09 1d0iH1 VAL 36 HG13 -0.81 -0.01 -0.14 -0.04 0.97 -0.03 1d0iH1 VAL 36 HG23 -0.14 0.03 -0.03 -0.04 0.95 0.77 1d0iH1 GLU 37 H -0.57 0.59 -0.14 -0.55 8.60 7.94 1d0iH1 GLU 37 HA -0.90 -0.00 0.43 -0.75 4.29 3.07 1d0iH1 GLU 37 HB2 -1.40 0.03 0.12 -0.04 2.09 0.80 1d0iH1 GLU 37 HB3 -0.50 0.11 0.15 -0.04 1.99 1.72 1d0iH1 GLU 37 HG2 -0.34 -0.00 -0.07 -0.04 2.34 1.89 1d0iH1 GLU 37 HG3 -0.83 -0.05 0.05 -0.04 2.34 1.47 1d0iH1 ALA 38 H -0.23 0.48 -0.21 -0.55 8.40 7.90 1d0iH1 ALA 38 HA -0.11 0.00 0.30 -0.75 4.34 3.78 1d0iH1 ALA 38 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 1d0iH1 LEU 39 H -0.11 0.60 -0.09 -0.55 8.37 8.22 1d0iH1 LEU 39 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1d0iH1 LEU 39 HB2 -0.06 0.15 0.13 -0.04 1.64 1.82 1d0iH1 LEU 39 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1d0iH1 LEU 39 HG -0.05 0.05 -0.02 -0.04 1.64 1.58 1d0iH1 LEU 39 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1d0iH1 LEU 39 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1d0iH1 CYS 40 H -0.06 0.52 -0.21 -0.55 8.50 8.20 1d0iH1 CYS 40 HA 0.07 0.02 0.46 -0.75 4.58 4.37 1d0iH1 CYS 40 HB2 0.07 0.10 0.07 -0.04 2.97 3.17 1d0iH1 CYS 40 HB3 0.13 -0.03 -0.07 -0.04 2.97 2.97 1d0iH1 VAL 41 H -0.04 0.60 -0.06 -0.55 8.24 8.19 1d0iH1 VAL 41 HA 0.02 0.00 0.46 -0.75 4.13 3.86 1d0iH1 VAL 41 HB -0.04 0.09 0.18 -0.04 2.12 2.30 1d0iH1 VAL 41 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 1d0iH1 VAL 41 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 1d0iH1 LYS 42 H -0.01 0.54 -0.14 -0.55 8.42 8.26 1d0iH1 LYS 42 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1d0iH1 LYS 42 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 1d0iH1 LYS 42 HB3 -0.00 0.09 0.16 -0.04 1.79 2.00 1d0iH1 LYS 42 HG2 0.01 0.02 -0.19 -0.04 1.46 1.25 1d0iH1 LYS 42 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1d0iH1 LYS 42 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1d0iH1 LYS 42 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1d0iH1 LYS 42 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1d0iH1 LYS 42 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1d0iH1 ALA 43 H 0.04 0.51 -0.12 -0.55 8.40 8.29 1d0iH1 ALA 43 HA 0.08 0.02 0.45 -0.75 4.34 4.14 1d0iH1 ALA 43 HB3 0.09 -0.01 0.08 -0.04 1.41 1.54 1d0iH1 ALA 44 H 0.07 0.59 -0.22 -0.55 8.40 8.30 1d0iH1 ALA 44 HA 0.13 0.03 0.28 -0.75 4.34 4.02 1d0iH1 ALA 44 HB3 0.06 -0.01 -0.19 -0.04 1.41 1.24 1d0iH1 ALA 45 H 0.04 0.59 -0.13 -0.55 8.40 8.35 1d0iH1 ALA 45 HA 0.02 0.15 0.42 -0.75 4.34 4.19 1d0iH1 ALA 45 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1d0iH1 ALA 46 H 0.01 0.44 -0.31 -0.55 8.40 8.00 1d0iH1 ALA 46 HA -0.08 -0.01 0.36 -0.75 4.34 3.85 1d0iH1 ALA 46 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1d0iH1 HIS 47 H 0.08 0.49 -0.47 -0.55 8.41 7.96 1d0iH1 HIS 47 HA 0.01 0.13 0.86 -0.75 4.63 4.88 1d0iH1 HIS 47 HB2 0.02 0.05 0.05 -0.04 3.26 3.35 1d0iH1 HIS 47 HB3 0.02 -0.05 0.16 -0.04 3.20 3.28 1d0iH1 HIS 47 HD2 0.03 0.31 -0.05 -0.04 6.97 7.22 1d0iH1 HIS 47 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 1d0iH1 GLY 48 H 0.02 0.62 -0.14 -0.55 8.43 8.39 1d0iH1 GLY 48 HA2 0.02 0.00 0.34 -0.51 4.01 3.85 1d0iH1 GLY 48 HA3 0.03 -0.00 0.43 -0.51 4.01 3.96 1d0iH1 GLY 49 H 0.07 0.50 -0.19 -0.55 8.43 8.26 1d0iH1 GLY 49 HA2 0.03 0.46 0.84 -0.51 4.01 4.82 1d0iH1 GLY 49 HA3 0.05 -0.06 0.20 -0.51 4.01 3.69 1d0iH1 THR 50 H 0.03 0.28 0.16 -0.55 8.28 8.20 1d0iH1 THR 50 HA 0.03 0.13 0.77 -0.75 4.39 4.57 1d0iH1 THR 50 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 1d0iH1 THR 50 HG23 0.01 0.02 -0.21 -0.04 1.22 0.99 1d0iH1 VAL 51 H 0.04 0.18 0.19 -0.55 8.24 8.10 1d0iH1 VAL 51 HA 0.07 0.30 1.00 -0.75 4.13 4.74 1d0iH1 VAL 51 HB 0.11 0.07 0.03 -0.04 2.12 2.29 1d0iH1 VAL 51 HG13 0.08 -0.00 -0.27 -0.04 0.97 0.74 1d0iH1 VAL 51 HG23 0.10 -0.04 -0.17 -0.04 0.95 0.79 1d0iH1 ASP 52 H 0.08 0.69 0.16 -0.55 8.40 8.79 1d0iH1 ASP 52 HA 0.04 0.11 0.77 -0.75 4.63 4.80 1d0iH1 ASP 52 HB2 0.12 0.07 -0.10 -0.04 2.71 2.76 1d0iH1 ASP 52 HB3 0.12 -0.02 0.11 -0.04 2.70 2.87 1d0iH1 PHE 53 H 0.13 0.19 0.03 -0.55 8.34 8.14 1d0iH1 PHE 53 HA -0.05 0.21 0.91 -0.75 4.62 4.93 1d0iH1 PHE 53 HB2 -0.04 -0.00 0.03 -0.04 3.15 3.10 1d0iH1 PHE 53 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.08 1d0iH1 PHE 53 HD2 -0.04 -0.00 -0.17 -0.04 7.28 7.02 1d0iH1 PHE 53 HE2 -0.14 -0.05 -0.18 -0.04 7.38 6.97 1d0iH1 PHE 53 HZ -0.20 -0.07 -0.08 -0.04 7.32 6.92 1d0iH1 ARG 54 H -0.46 0.80 0.43 -0.55 8.46 8.68 1d0iH1 ARG 54 HA -0.13 0.15 0.97 -0.75 4.34 4.57 1d0iH1 ARG 54 HB2 -0.53 -0.03 0.02 -0.04 1.90 1.31 1d0iH1 ARG 54 HB3 -1.04 -0.04 0.06 -0.04 1.80 0.73 1d0iH1 ARG 54 HG2 -0.47 0.09 -0.32 -0.04 1.67 0.93 1d0iH1 ARG 54 HG3 -0.43 0.05 -0.48 -0.04 1.67 0.78 1d0iH1 ARG 54 HD2 -1.50 -0.03 -0.11 -0.04 3.22 1.53 1d0iH1 ARG 54 HD3 -1.84 -0.03 -0.08 -0.04 3.22 1.23 1d0iH1 GLN 55 H 0.11 0.27 0.21 -0.55 8.47 8.52 1d0iH1 GLN 55 HA 0.15 0.30 0.81 -0.75 4.36 4.87 1d0iH1 GLN 55 HB2 0.08 0.04 -0.07 -0.04 2.15 2.16 1d0iH1 GLN 55 HB3 0.13 -0.03 0.04 -0.04 2.02 2.12 1d0iH1 GLN 55 HG2 0.08 0.26 -0.01 -0.04 2.40 2.68 1d0iH1 GLN 55 HG3 0.08 -0.11 -0.14 -0.04 2.39 2.18 1d0iH1 GLN 55 HE21 0.05 -0.19 -0.29 -0.04 6.97 6.50 1d0iH1 GLN 55 HE22 0.05 0.64 -0.19 -0.04 7.69 8.14 1d0iH1 SER 56 H 0.18 0.72 0.31 -0.55 8.46 9.13 1d0iH1 SER 56 HA 0.16 0.16 0.76 -0.75 4.49 4.82 1d0iH1 SER 56 HB2 -0.30 0.14 -0.16 -0.04 3.95 3.59 1d0iH1 SER 56 HB3 -0.12 0.05 -0.10 -0.04 3.93 3.72 1d0iH1 ASN 57 H 0.17 0.22 0.15 -0.55 8.53 8.52 1d0iH1 ASN 57 HA 0.01 0.06 0.61 -0.75 4.76 4.68 1d0iH1 ASN 57 HB2 -0.05 0.08 0.08 -0.04 2.88 2.95 1d0iH1 ASN 57 HB3 -0.09 0.04 0.17 -0.04 2.79 2.88 1d0iH1 ASN 57 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 1d0iH1 ASN 57 HD22 0.03 0.09 0.03 -0.04 7.74 7.84 1d0iH1 HIS 58 H 0.16 0.08 -0.18 -0.55 8.41 7.91 1d0iH1 HIS 58 HA 0.03 0.22 0.85 -0.75 4.63 4.97 1d0iH1 HIS 58 HB2 -0.19 -0.00 0.14 -0.04 3.26 3.16 1d0iH1 HIS 58 HB3 -0.14 -0.05 0.02 -0.04 3.20 2.99 1d0iH1 HIS 58 HD2 -0.04 -0.18 0.05 -0.04 6.97 6.75 1d0iH1 HIS 58 HE1 -0.02 0.08 -0.01 -0.04 7.75 7.75 1d0iH1 GLU 59 H -0.19 0.27 0.18 -0.55 8.60 8.31 1d0iH1 GLU 59 HA -0.43 0.08 0.37 -0.75 4.29 3.56 1d0iH1 GLU 59 HB2 -1.22 0.06 0.15 -0.04 2.09 1.04 1d0iH1 GLU 59 HB3 -0.37 -0.00 0.17 -0.04 1.99 1.75 1d0iH1 GLU 59 HG2 -0.28 0.04 -0.23 -0.04 2.34 1.82 1d0iH1 GLU 59 HG3 -0.45 -0.04 0.01 -0.04 2.34 1.83 1d0iH1 GLY 60 H -0.14 0.11 -0.13 -0.55 8.43 7.72 1d0iH1 GLY 60 HA2 -0.17 0.11 0.29 -0.51 4.01 3.73 1d0iH1 GLY 60 HA3 -0.14 0.11 0.22 -0.51 4.01 3.69 1d0iH1 GLU 61 H -0.22 0.05 -0.37 -0.55 8.60 7.52 1d0iH1 GLU 61 HA -0.52 0.12 0.54 -0.75 4.29 3.67 1d0iH1 GLU 61 HB2 -0.42 -0.02 0.07 -0.04 2.09 1.67 1d0iH1 GLU 61 HB3 -0.50 0.01 0.08 -0.04 1.99 1.55 1d0iH1 GLU 61 HG2 -2.45 0.02 -0.20 -0.04 2.34 -0.33 1d0iH1 GLU 61 HG3 -1.09 0.04 0.03 -0.04 2.34 1.28 1d0iH1 LEU 62 H -0.31 0.48 -0.12 -0.55 8.37 7.87 1d0iH1 LEU 62 HA -0.14 0.06 0.40 -0.75 4.35 3.91 1d0iH1 LEU 62 HB2 -0.11 0.09 0.09 -0.04 1.64 1.66 1d0iH1 LEU 62 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.53 1d0iH1 LEU 62 HG -0.11 0.01 -0.08 -0.04 1.64 1.42 1d0iH1 LEU 62 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.91 1d0iH1 LEU 62 HD23 0.16 0.03 -0.17 -0.04 0.89 0.88 1d0iH1 VAL 63 H -0.22 0.40 -0.20 -0.55 8.24 7.67 1d0iH1 VAL 63 HA -0.20 0.05 0.45 -0.75 4.13 3.67 1d0iH1 VAL 63 HB -0.23 0.07 0.11 -0.04 2.12 2.03 1d0iH1 VAL 63 HG13 -0.36 0.01 -0.14 -0.04 0.97 0.45 1d0iH1 VAL 63 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.63 1d0iH1 ASP 64 H -0.29 0.52 -0.12 -0.55 8.40 7.96 1d0iH1 ASP 64 HA -0.20 0.03 0.33 -0.75 4.63 4.04 1d0iH1 ASP 64 HB2 -0.31 0.07 0.17 -0.04 2.71 2.60 1d0iH1 ASP 64 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 1d0iH1 TRP 65 H -0.12 0.56 -0.28 -0.55 7.97 7.58 1d0iH1 TRP 65 HA -0.05 0.02 0.44 -0.75 4.62 4.27 1d0iH1 TRP 65 HB2 -0.07 0.03 0.09 -0.04 3.23 3.24 1d0iH1 TRP 65 HB3 -0.09 -0.02 -0.05 -0.04 3.23 3.03 1d0iH1 TRP 65 HD1 -0.03 0.00 -0.14 -0.04 7.22 7.01 1d0iH1 TRP 65 HE1 -0.02 -0.00 -0.05 -0.04 10.20 10.08 1d0iH1 TRP 65 HE3 -0.05 0.01 -0.15 -0.04 7.59 7.36 1d0iH1 TRP 65 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 1d0iH1 TRP 65 HZ3 -0.02 -0.11 -0.41 -0.04 7.13 6.55 1d0iH1 TRP 65 HH2 0.00 0.15 -0.12 -0.04 7.19 7.18 1d0iH1 ILE 66 H 0.04 0.55 -0.13 -0.55 8.25 8.16 1d0iH1 ILE 66 HA 0.05 0.00 0.40 -0.75 4.18 3.87 1d0iH1 ILE 66 HB -0.04 0.09 0.13 -0.04 1.89 2.02 1d0iH1 ILE 66 HG12 0.03 -0.00 -0.06 -0.04 1.49 1.42 1d0iH1 ILE 66 HG13 0.05 0.03 0.01 -0.04 1.21 1.26 1d0iH1 ILE 66 HG23 0.08 -0.01 -0.34 -0.04 0.93 0.62 1d0iH1 ILE 66 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.66 1d0iH1 HIS 67 H -0.02 0.46 -0.24 -0.55 8.41 8.07 1d0iH1 HIS 67 HA 0.03 0.07 0.42 -0.75 4.63 4.40 1d0iH1 HIS 67 HB2 0.04 0.14 0.13 -0.04 3.26 3.54 1d0iH1 HIS 67 HB3 0.03 -0.03 0.00 -0.04 3.20 3.15 1d0iH1 HIS 67 HD2 0.01 0.03 -0.10 -0.04 6.97 6.86 1d0iH1 HIS 67 HE1 -0.02 -0.07 -0.07 -0.04 7.75 7.55 1d0iH1 GLU 68 H 0.16 0.40 -0.16 -0.55 8.60 8.46 1d0iH1 GLU 68 HA 0.12 -0.00 0.48 -0.75 4.29 4.13 1d0iH1 GLU 68 HB2 0.15 -0.03 0.09 -0.04 2.09 2.25 1d0iH1 GLU 68 HB3 0.12 0.11 0.18 -0.04 1.99 2.36 1d0iH1 GLU 68 HG2 0.16 0.03 -0.22 -0.04 2.34 2.27 1d0iH1 GLU 68 HG3 0.12 -0.02 -0.00 -0.04 2.34 2.39 1d0iH1 ALA 69 H 0.02 0.51 -0.18 -0.55 8.40 8.21 1d0iH1 ALA 69 HA 0.06 -0.05 0.24 -0.75 4.34 3.84 1d0iH1 ALA 69 HB3 -0.08 0.02 0.01 -0.04 1.41 1.33 1d0iH1 ARG 70 H 0.08 0.38 -0.34 -0.55 8.46 8.03 1d0iH1 ARG 70 HA 0.06 0.03 0.35 -0.75 4.34 4.02 1d0iH1 ARG 70 HB2 0.06 0.26 0.14 -0.04 1.90 2.31 1d0iH1 ARG 70 HB3 0.03 -0.06 -0.03 -0.04 1.80 1.70 1d0iH1 ARG 70 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.62 1d0iH1 ARG 70 HG3 0.09 0.00 0.02 -0.04 1.67 1.73 1d0iH1 ARG 70 HD2 0.04 0.00 -0.11 -0.04 3.22 3.11 1d0iH1 ARG 70 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1d0iH1 LEU 71 H 0.09 0.29 -0.23 -0.55 8.37 7.97 1d0iH1 LEU 71 HA 0.04 0.13 0.81 -0.75 4.35 4.57 1d0iH1 LEU 71 HB2 0.06 0.02 -0.02 -0.04 1.64 1.65 1d0iH1 LEU 71 HB3 0.03 -0.07 0.07 -0.04 1.64 1.63 1d0iH1 LEU 71 HG 0.06 0.17 0.08 -0.04 1.64 1.91 1d0iH1 LEU 71 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.88 1d0iH1 LEU 71 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1d0iH1 ASN 72 H 0.16 0.33 0.00 -0.55 8.53 8.47 1d0iH1 ASN 72 HA -0.02 0.19 1.01 -0.75 4.76 5.19 1d0iH1 ASN 72 HB2 0.27 0.07 -0.10 -0.04 2.88 3.08 1d0iH1 ASN 72 HB3 -0.11 -0.08 0.02 -0.04 2.79 2.58 1d0iH1 ASN 72 HD21 0.07 -0.08 -0.03 -0.04 7.03 6.94 1d0iH1 ASN 72 HD22 0.12 0.33 0.11 -0.04 7.74 8.26 1d0iH1 HIS 73 H 0.19 0.53 0.13 -0.55 8.41 8.72 1d0iH1 HIS 73 HA 0.00 0.20 0.81 -0.75 4.63 4.89 1d0iH1 HIS 73 HB2 0.01 0.00 0.09 -0.04 3.26 3.33 1d0iH1 HIS 73 HB3 0.00 -0.05 0.17 -0.04 3.20 3.28 1d0iH1 HIS 73 HD2 -0.02 -0.07 -0.43 -0.04 6.97 6.41 1d0iH1 HIS 73 HE1 -0.03 -0.05 -0.21 -0.04 7.75 7.41 1d0iH1 CYS 74 H 0.08 0.58 0.06 -0.55 8.50 8.67 1d0iH1 CYS 74 HA 0.04 0.14 0.63 -0.75 4.58 4.63 1d0iH1 CYS 74 HB2 0.02 0.10 -0.24 -0.04 2.97 2.82 1d0iH1 CYS 74 HB3 0.02 0.06 -0.33 -0.04 2.97 2.68 1d0iH1 GLY 75 H 0.09 0.15 0.09 -0.55 8.43 8.22 1d0iH1 GLY 75 HA2 0.03 0.21 0.33 -0.51 4.01 4.08 1d0iH1 GLY 75 HA3 0.03 0.02 0.45 -0.51 4.01 4.00 1d0iH1 ILE 76 H 0.02 0.71 0.29 -0.55 8.25 8.72 1d0iH1 ILE 76 HA 0.00 0.27 1.07 -0.75 4.18 4.76 1d0iH1 ILE 76 HB 0.01 0.02 0.13 -0.04 1.89 2.00 1d0iH1 ILE 76 HG12 -0.04 -0.05 -0.05 -0.04 1.49 1.31 1d0iH1 ILE 76 HG13 0.01 0.04 -0.46 -0.04 1.21 0.75 1d0iH1 ILE 76 HG23 -0.01 -0.05 -0.28 -0.04 0.93 0.55 1d0iH1 ILE 76 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1d0iH1 VAL 77 H 0.01 0.66 0.27 -0.55 8.24 8.64 1d0iH1 VAL 77 HA -0.01 0.26 0.95 -0.75 4.13 4.57 1d0iH1 VAL 77 HB 0.06 -0.07 0.15 -0.04 2.12 2.23 1d0iH1 VAL 77 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1d0iH1 VAL 77 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 1d0iH1 ILE 78 H -0.06 0.72 0.28 -0.55 8.25 8.63 1d0iH1 ILE 78 HA -0.04 0.33 1.15 -0.75 4.18 4.88 1d0iH1 ILE 78 HB -0.01 0.04 -0.16 -0.04 1.89 1.72 1d0iH1 ILE 78 HG12 -0.03 -0.13 -0.38 -0.04 1.49 0.91 1d0iH1 ILE 78 HG13 0.00 0.06 -0.22 -0.04 1.21 1.02 1d0iH1 ILE 78 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 1d0iH1 ILE 78 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1d0iH1 ASN 79 H -0.04 0.73 0.30 -0.55 8.53 8.97 1d0iH1 ASN 79 HA -0.26 0.38 1.04 -0.75 4.76 5.17 1d0iH1 ASN 79 HB2 -0.23 0.04 0.09 -0.04 2.88 2.75 1d0iH1 ASN 79 HB3 0.05 -0.06 0.35 -0.04 2.79 3.08 1d0iH1 ASN 79 HD21 0.16 -0.15 0.05 -0.04 7.03 7.04 1d0iH1 ASN 79 HD22 0.23 0.05 -0.01 -0.04 7.74 7.97 1d0iH1 PRO 80 HA 0.04 0.10 0.47 -0.51 4.44 4.54 1d0iH1 PRO 80 HB2 0.04 -0.08 -0.12 -0.04 2.28 2.08 1d0iH1 PRO 80 HB3 0.04 0.06 -0.05 -0.04 2.02 2.03 1d0iH1 PRO 80 HG2 -0.01 0.00 0.01 -0.04 2.03 1.98 1d0iH1 PRO 80 HG3 -0.03 0.12 -0.08 -0.04 2.03 2.00 1d0iH1 PRO 80 HD2 -0.27 0.09 0.16 -0.04 3.68 3.63 1d0iH1 PRO 80 HD3 -0.20 0.46 -0.01 -0.04 3.65 3.87 1d0iH1 ALA 81 H -0.01 0.14 -0.26 -0.55 8.40 7.72 1d0iH1 ALA 81 HA 0.11 0.06 0.27 -0.75 4.34 4.03 1d0iH1 ALA 81 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 1d0iH1 ALA 82 H -0.08 0.21 0.23 -0.55 8.40 8.21 1d0iH1 ALA 82 HA 0.15 0.10 0.41 -0.75 4.34 4.26 1d0iH1 ALA 82 HB3 -0.11 0.02 0.13 -0.04 1.41 1.41 1d0iH1 TYR 83 H -0.17 0.41 -0.14 -0.55 8.29 7.84 1d0iH1 TYR 83 HA 0.02 0.03 0.42 -0.75 4.56 4.28 1d0iH1 TYR 83 HB2 -0.01 0.18 0.12 -0.04 3.06 3.31 1d0iH1 TYR 83 HB3 -0.01 -0.09 0.14 -0.04 2.98 2.99 1d0iH1 TYR 83 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.13 1d0iH1 TYR 83 HE2 -0.04 0.02 -0.18 -0.04 6.85 6.60 1d0iH1 SER 84 H -0.07 0.58 -0.54 -0.55 8.46 7.89 1d0iH1 SER 84 HA 0.01 -0.04 0.41 -0.75 4.49 4.11 1d0iH1 SER 84 HB2 -0.90 0.13 -0.04 -0.04 3.95 3.10 1d0iH1 SER 84 HB3 -0.09 -0.09 0.01 -0.04 3.93 3.72 1d0iH1 HIS 85 H -0.29 0.35 -0.20 -0.55 8.41 7.72 1d0iH1 HIS 85 HA 0.12 0.23 0.71 -0.75 4.63 4.92 1d0iH1 HIS 85 HB2 0.18 -0.03 -0.01 -0.04 3.26 3.37 1d0iH1 HIS 85 HB3 0.18 0.16 0.16 -0.04 3.20 3.66 1d0iH1 HIS 85 HD2 0.15 -0.05 0.06 -0.04 6.97 7.08 1d0iH1 HIS 85 HE1 -0.17 0.08 -0.08 -0.04 7.75 7.54 1d0iH1 THR 86 H 0.24 0.06 -0.21 -0.55 8.28 7.83 1d0iH1 THR 86 HA 0.33 0.30 0.98 -0.75 4.39 5.24 1d0iH1 THR 86 HB 0.13 -0.01 0.10 -0.04 4.32 4.50 1d0iH1 THR 86 HG23 0.17 0.03 -0.11 -0.04 1.22 1.27 1d0iH1 SER 87 H 0.19 0.54 0.11 -0.55 8.46 8.75 1d0iH1 SER 87 HA -0.09 0.14 0.72 -0.75 4.49 4.51 1d0iH1 SER 87 HB2 -0.08 -0.01 0.12 -0.04 3.95 3.94 1d0iH1 SER 87 HB3 0.02 0.16 0.23 -0.04 3.93 4.30 1d0iH1 VAL 88 H -0.30 0.38 0.25 -0.55 8.24 8.03 1d0iH1 VAL 88 HA -0.36 0.12 0.54 -0.75 4.13 3.67 1d0iH1 VAL 88 HB -0.21 -0.01 0.11 -0.04 2.12 1.96 1d0iH1 VAL 88 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.75 1d0iH1 VAL 88 HG23 -0.67 0.04 0.01 -0.04 0.95 0.29 1d0iH1 ALA 89 H -0.14 0.08 -0.10 -0.55 8.40 7.70 1d0iH1 ALA 89 HA -0.07 0.16 0.42 -0.75 4.34 4.10 1d0iH1 ALA 89 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 1d0iH1 ILE 90 H -0.09 0.05 -0.32 -0.55 8.25 7.34 1d0iH1 ILE 90 HA -0.05 0.09 0.39 -0.75 4.18 3.86 1d0iH1 ILE 90 HB -0.03 0.04 0.06 -0.04 1.89 1.92 1d0iH1 ILE 90 HG12 -0.07 0.06 -0.12 -0.04 1.49 1.32 1d0iH1 ILE 90 HG13 -0.14 -0.09 -0.06 -0.04 1.21 0.88 1d0iH1 ILE 90 HG23 0.01 0.02 -0.19 -0.04 0.93 0.72 1d0iH1 ILE 90 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 1d0iH1 LEU 91 H -0.02 0.32 -0.22 -0.55 8.37 7.90 1d0iH1 LEU 91 HA 0.03 0.03 0.37 -0.75 4.35 4.03 1d0iH1 LEU 91 HB2 0.08 -0.09 -0.11 -0.04 1.64 1.48 1d0iH1 LEU 91 HB3 -0.02 0.04 0.16 -0.04 1.64 1.78 1d0iH1 LEU 91 HG 0.03 0.03 -0.34 -0.04 1.64 1.33 1d0iH1 LEU 91 HD13 0.06 0.05 -0.06 -0.04 0.93 0.94 1d0iH1 LEU 91 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1d0iH1 ASP 92 H -0.02 0.55 -0.17 -0.55 8.40 8.22 1d0iH1 ASP 92 HA 0.01 0.06 0.35 -0.75 4.63 4.30 1d0iH1 ASP 92 HB2 -0.01 0.00 0.13 -0.04 2.71 2.78 1d0iH1 ASP 92 HB3 0.01 -0.00 0.03 -0.04 2.70 2.69 1d0iH1 ALA 93 H 0.01 0.34 -0.32 -0.55 8.40 7.88 1d0iH1 ALA 93 HA 0.16 0.02 0.27 -0.75 4.34 4.04 1d0iH1 ALA 93 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 1d0iH1 LEU 94 H 0.03 0.50 -0.12 -0.55 8.37 8.23 1d0iH1 LEU 94 HA 0.04 0.05 0.40 -0.75 4.35 4.09 1d0iH1 LEU 94 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 1d0iH1 LEU 94 HB3 0.02 0.04 0.00 -0.04 1.64 1.67 1d0iH1 LEU 94 HG 0.02 0.07 0.02 -0.04 1.64 1.71 1d0iH1 LEU 94 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.76 1d0iH1 LEU 94 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1d0iH1 ASN 95 H 0.03 0.32 -0.44 -0.55 8.53 7.89 1d0iH1 ASN 95 HA 0.02 0.09 0.30 -0.75 4.76 4.42 1d0iH1 ASN 95 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 1d0iH1 ASN 95 HB3 0.02 -0.07 -0.00 -0.04 2.79 2.69 1d0iH1 ASN 95 HD21 0.04 -0.05 -0.13 -0.04 7.03 6.85 1d0iH1 ASN 95 HD22 0.02 -0.07 -0.11 -0.04 7.74 7.54 1d0iH1 THR 96 H 0.03 0.36 -0.38 -0.55 8.28 7.75 1d0iH1 THR 96 HA 0.00 0.00 0.41 -0.75 4.39 4.05 1d0iH1 THR 96 HB -0.04 -0.09 0.10 -0.04 4.32 4.25 1d0iH1 THR 96 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 1d0iH1 CYS 97 H 0.02 0.40 -0.49 -0.55 8.50 7.89 1d0iH1 CYS 97 HA 0.01 0.10 0.96 -0.75 4.58 4.90 1d0iH1 CYS 97 HB2 0.02 -0.01 -0.13 -0.04 2.97 2.81 1d0iH1 CYS 97 HB3 0.03 0.03 0.12 -0.04 2.97 3.11 1d0iH1 ASP 98 H 0.01 0.15 0.01 -0.55 8.40 8.02 1d0iH1 ASP 98 HA 0.01 0.15 0.38 -0.75 4.63 4.42 1d0iH1 ASP 98 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 1d0iH1 ASP 98 HB3 0.01 0.01 -0.10 -0.04 2.70 2.58 1d0iH1 GLY 99 H 0.01 0.03 -0.15 -0.55 8.43 7.77 1d0iH1 GLY 99 HA2 0.01 0.17 0.69 -0.51 4.01 4.37 1d0iH1 GLY 99 HA3 0.01 -0.01 0.28 -0.51 4.01 3.78 1d0iH1 LEU 100 H 0.02 0.15 -0.30 -0.55 8.37 7.70 1d0iH1 LEU 100 HA 0.02 0.16 0.40 -0.75 4.35 4.18 1d0iH1 LEU 100 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 1d0iH1 LEU 100 HB3 0.03 0.08 0.06 -0.04 1.64 1.76 1d0iH1 LEU 100 HG 0.03 0.09 -0.28 -0.04 1.64 1.44 1d0iH1 LEU 100 HD13 0.05 0.02 -0.25 -0.04 0.93 0.71 1d0iH1 LEU 100 HD23 0.04 -0.05 -0.19 -0.04 0.89 0.65 1d0iH1 PRO 101 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1d0iH1 PRO 101 HB2 0.01 -0.13 0.11 -0.04 2.28 2.23 1d0iH1 PRO 101 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1d0iH1 PRO 101 HG2 0.01 0.09 0.23 -0.04 2.03 2.32 1d0iH1 PRO 101 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1d0iH1 PRO 101 HD2 0.02 0.14 0.27 -0.04 3.68 4.07 1d0iH1 PRO 101 HD3 0.02 0.31 0.36 -0.04 3.65 4.30 1d0iH1 VAL 102 H 0.01 0.20 0.27 -0.55 8.24 8.17 1d0iH1 VAL 102 HA 0.01 0.27 0.96 -0.75 4.13 4.61 1d0iH1 VAL 102 HB 0.01 0.02 0.11 -0.04 2.12 2.22 1d0iH1 VAL 102 HG13 0.00 -0.05 -0.20 -0.04 0.97 0.69 1d0iH1 VAL 102 HG23 0.02 0.08 -0.21 -0.04 0.95 0.79 1d0iH1 VAL 103 H -0.01 0.61 0.34 -0.55 8.24 8.63 1d0iH1 VAL 103 HA -0.00 0.28 0.92 -0.75 4.13 4.58 1d0iH1 VAL 103 HB -0.00 -0.10 0.11 -0.04 2.12 2.08 1d0iH1 VAL 103 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 1d0iH1 VAL 103 HG23 0.01 0.05 -0.22 -0.04 0.95 0.75 1d0iH1 GLU 104 H -0.01 0.72 0.29 -0.55 8.60 9.05 1d0iH1 GLU 104 HA -0.10 0.25 0.96 -0.75 4.29 4.65 1d0iH1 GLU 104 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1d0iH1 GLU 104 HB3 -0.00 0.05 0.22 -0.04 1.99 2.21 1d0iH1 GLU 104 HG2 -0.15 -0.04 -0.26 -0.04 2.34 1.85 1d0iH1 GLU 104 HG3 -0.16 0.04 0.07 -0.04 2.34 2.24 1d0iH1 VAL 105 H -0.26 0.70 0.35 -0.55 8.24 8.47 1d0iH1 VAL 105 HA -0.14 0.33 1.18 -0.75 4.13 4.74 1d0iH1 VAL 105 HB -0.50 -0.05 -0.16 -0.04 2.12 1.36 1d0iH1 VAL 105 HG13 -0.44 -0.05 -0.42 -0.04 0.97 0.02 1d0iH1 VAL 105 HG23 -0.18 0.02 -0.37 -0.04 0.95 0.38 1d0iH1 HIS 106 H -0.02 0.90 0.42 -0.55 8.41 9.17 1d0iH1 HIS 106 HA -0.01 0.07 1.00 -0.75 4.63 4.93 1d0iH1 HIS 106 HB2 -0.02 -0.01 0.22 -0.04 3.26 3.42 1d0iH1 HIS 106 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.16 1d0iH1 HIS 106 HD2 -0.01 0.06 -0.21 -0.04 6.97 6.77 1d0iH1 HIS 106 HE1 -0.10 -0.03 -0.02 -0.04 7.75 7.56 1d0iH1 ILE 107 H 0.14 0.11 0.12 -0.55 8.25 8.07 1d0iH1 ILE 107 HA 0.06 0.17 0.25 -0.75 4.18 3.90 1d0iH1 ILE 107 HB 0.24 -0.06 0.10 -0.04 1.89 2.12 1d0iH1 ILE 107 HG12 0.29 0.01 -0.24 -0.04 1.49 1.51 1d0iH1 ILE 107 HG13 0.23 -0.03 -0.11 -0.04 1.21 1.26 1d0iH1 ILE 107 HG23 0.07 0.03 -0.15 -0.04 0.93 0.84 1d0iH1 ILE 107 HD13 0.35 0.02 -0.03 -0.04 0.88 1.17 1d0iH1 SER 108 H -0.06 -0.02 -0.00 -0.55 8.46 7.83 1d0iH1 SER 108 HA -0.18 0.27 0.63 -0.75 4.49 4.46 1d0iH1 SER 108 HB2 -0.27 0.07 -0.01 -0.04 3.95 3.70 1d0iH1 SER 108 HB3 -0.65 -0.01 -0.01 -0.04 3.93 3.21 1d0iH1 ASN 109 H -0.08 0.26 0.09 -0.55 8.53 8.25 1d0iH1 ASN 109 HA -0.02 0.12 0.74 -0.75 4.76 4.85 1d0iH1 ASN 109 HB2 -0.00 0.12 0.10 -0.04 2.88 3.06 1d0iH1 ASN 109 HB3 -0.03 0.02 0.19 -0.04 2.79 2.93 1d0iH1 ASN 109 HD21 0.03 0.05 -0.05 -0.04 7.03 7.01 1d0iH1 ASN 109 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 1d0iH1 ILE 110 H -0.19 0.29 -0.10 -0.55 8.25 7.69 1d0iH1 ILE 110 HA -0.16 0.00 0.23 -0.75 4.18 3.51 1d0iH1 ILE 110 HB -0.26 0.30 -0.06 -0.04 1.89 1.82 1d0iH1 ILE 110 HG12 -0.44 -0.08 0.02 -0.04 1.49 0.95 1d0iH1 ILE 110 HG13 -1.08 0.02 -0.13 -0.04 1.21 -0.01 1d0iH1 ILE 110 HG23 -0.23 -0.02 -0.06 -0.04 0.93 0.58 1d0iH1 ILE 110 HD13 -0.50 0.06 -0.12 -0.04 0.88 0.28 1d0iH1 HIS 111 H -0.30 0.03 -0.47 -0.55 8.41 7.13 1d0iH1 HIS 111 HA -0.47 0.16 0.42 -0.75 4.63 3.98 1d0iH1 HIS 111 HB2 -0.14 -0.01 -0.06 -0.04 3.26 3.01 1d0iH1 HIS 111 HB3 -0.26 0.05 0.07 -0.04 3.20 3.02 1d0iH1 HIS 111 HD2 -0.07 -0.03 -0.05 -0.04 6.97 6.78 1d0iH1 HIS 111 HE1 -0.05 0.12 0.00 -0.04 7.75 7.78 1d0iH1 GLN 112 H -0.07 0.36 -0.44 -0.55 8.47 7.78 1d0iH1 GLN 112 HA -0.03 0.19 0.80 -0.75 4.36 4.57 1d0iH1 GLN 112 HB2 -0.04 0.08 -0.02 -0.04 2.15 2.13 1d0iH1 GLN 112 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.03 1d0iH1 GLN 112 HG2 -0.02 0.05 -0.04 -0.04 2.40 2.35 1d0iH1 GLN 112 HG3 -0.01 -0.10 -0.12 -0.04 2.39 2.11 1d0iH1 GLN 112 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1d0iH1 GLN 112 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1d0iH1 ARG 113 H -0.01 0.30 -0.42 -0.55 8.46 7.78 1d0iH1 ARG 113 HA -0.05 0.14 0.77 -0.75 4.34 4.46 1d0iH1 ARG 113 HB2 -0.13 0.17 0.04 -0.04 1.90 1.95 1d0iH1 ARG 113 HB3 -0.14 -0.19 0.16 -0.04 1.80 1.59 1d0iH1 ARG 113 HG2 -0.06 0.05 -0.12 -0.04 1.67 1.50 1d0iH1 ARG 113 HG3 -0.07 0.09 -0.22 -0.04 1.67 1.42 1d0iH1 ARG 113 HD2 -0.09 -0.07 -0.16 -0.04 3.22 2.86 1d0iH1 ARG 113 HD3 -0.08 -0.03 -0.15 -0.04 3.22 2.92 1d0iH1 GLU 114 H -0.27 0.03 0.10 -0.55 8.60 7.91 1d0iH1 GLU 114 HA -0.20 0.15 0.27 -0.75 4.29 3.76 1d0iH1 GLU 114 HB2 -1.20 -0.11 0.02 -0.04 2.09 0.76 1d0iH1 GLU 114 HB3 -0.36 0.02 0.07 -0.04 1.99 1.67 1d0iH1 GLU 114 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1d0iH1 GLU 114 HG3 -0.13 0.06 0.06 -0.04 2.34 2.29 1d0iH1 PRO 115 HA -1.40 0.15 0.30 -0.51 4.44 2.98 1d0iH1 PRO 115 HB2 -0.14 0.00 0.06 -0.04 2.28 2.16 1d0iH1 PRO 115 HB3 -0.20 0.07 0.11 -0.04 2.02 1.95 1d0iH1 PRO 115 HG2 -0.08 0.04 0.09 -0.04 2.03 2.04 1d0iH1 PRO 115 HG3 -0.11 0.11 0.09 -0.04 2.03 2.08 1d0iH1 PRO 115 HD2 -0.13 0.05 0.20 -0.04 3.68 3.76 1d0iH1 PRO 115 HD3 -0.14 0.17 0.20 -0.04 3.65 3.84 1d0iH1 PHE 116 H -0.26 0.06 -0.24 -0.55 8.34 7.35 1d0iH1 PHE 116 HA -0.14 0.12 0.36 -0.75 4.62 4.21 1d0iH1 PHE 116 HB2 -0.07 0.05 0.11 -0.04 3.15 3.20 1d0iH1 PHE 116 HB3 -0.09 -0.00 0.08 -0.04 3.06 3.01 1d0iH1 PHE 116 HD2 -0.13 0.03 -0.14 -0.04 7.28 7.00 1d0iH1 PHE 116 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.25 1d0iH1 PHE 116 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.22 1d0iH1 ARG 117 H -0.75 0.48 -0.34 -0.55 8.46 7.30 1d0iH1 ARG 117 HA -1.10 0.12 0.51 -0.75 4.34 3.12 1d0iH1 ARG 117 HB2 -0.37 0.21 -0.04 -0.04 1.90 1.66 1d0iH1 ARG 117 HB3 -0.37 -0.10 0.07 -0.04 1.80 1.36 1d0iH1 ARG 117 HG2 -0.47 -0.01 -0.04 -0.04 1.67 1.11 1d0iH1 ARG 117 HG3 -1.01 -0.07 -0.03 -0.04 1.67 0.52 1d0iH1 ARG 117 HD2 -0.21 0.01 0.00 -0.04 3.22 2.98 1d0iH1 ARG 117 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.04 1d0iH1 HIS 118 H -0.24 0.42 -0.33 -0.55 8.41 7.71 1d0iH1 HIS 118 HA -0.19 0.01 0.29 -0.75 4.63 3.99 1d0iH1 HIS 118 HB2 0.00 0.06 0.03 -0.04 3.26 3.31 1d0iH1 HIS 118 HB3 0.08 -0.06 -0.01 -0.04 3.20 3.16 1d0iH1 HIS 118 HD2 -0.19 0.09 -0.29 -0.04 6.97 6.53 1d0iH1 HIS 118 HE1 -0.03 -0.05 -0.05 -0.04 7.75 7.56 1d0iH1 HIS 119 H 0.13 0.20 -0.24 -0.55 8.41 7.95 1d0iH1 HIS 119 HA 0.04 0.14 0.79 -0.75 4.63 4.85 1d0iH1 HIS 119 HB2 -0.01 -0.00 -0.01 -0.04 3.26 3.19 1d0iH1 HIS 119 HB3 -0.03 0.05 0.04 -0.04 3.20 3.22 1d0iH1 HIS 119 HD2 -0.38 0.06 -0.22 -0.04 6.97 6.39 1d0iH1 HIS 119 HE1 -0.16 0.03 -0.13 -0.04 7.75 7.44 1d0iH1 SER 120 H -0.51 0.25 0.08 -0.55 8.46 7.73 1d0iH1 SER 120 HA -0.16 0.32 0.71 -0.75 4.49 4.60 1d0iH1 SER 120 HB2 -0.05 0.09 -0.16 -0.04 3.95 3.79 1d0iH1 SER 120 HB3 -0.07 0.04 0.05 -0.04 3.93 3.90 1d0iH1 TYR 121 H 0.00 0.65 0.23 -0.55 8.29 8.62 1d0iH1 TYR 121 HA -0.02 0.12 0.39 -0.75 4.56 4.30 1d0iH1 TYR 121 HB2 0.03 0.02 -0.00 -0.04 3.06 3.07 1d0iH1 TYR 121 HB3 0.05 -0.01 -0.04 -0.04 2.98 2.94 1d0iH1 TYR 121 HD2 0.14 -0.02 -0.26 -0.04 7.15 6.97 1d0iH1 TYR 121 HE2 0.12 0.08 -0.14 -0.04 6.85 6.87 1d0iH1 VAL 122 H 0.06 0.10 -0.12 -0.55 8.24 7.72 1d0iH1 VAL 122 HA 0.06 0.11 0.28 -0.75 4.13 3.82 1d0iH1 VAL 122 HB 0.04 -0.03 0.06 -0.04 2.12 2.14 1d0iH1 VAL 122 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 1d0iH1 VAL 122 HG23 0.04 0.00 -0.07 -0.04 0.95 0.89 1d0iH1 SER 123 H -0.01 0.15 -0.45 -0.55 8.46 7.60 1d0iH1 SER 123 HA 0.03 0.02 0.16 -0.75 4.49 3.95 1d0iH1 SER 123 HB2 -0.03 0.16 0.07 -0.04 3.95 4.11 1d0iH1 SER 123 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 1d0iH1 GLN 124 H 0.04 0.31 -0.43 -0.55 8.47 7.84 1d0iH1 GLN 124 HA 0.04 0.13 0.47 -0.75 4.36 4.25 1d0iH1 GLN 124 HB2 0.06 0.01 0.12 -0.04 2.15 2.29 1d0iH1 GLN 124 HB3 0.07 -0.07 0.04 -0.04 2.02 2.02 1d0iH1 GLN 124 HG2 0.10 0.32 0.12 -0.04 2.40 2.90 1d0iH1 GLN 124 HG3 0.08 0.01 -0.11 -0.04 2.39 2.33 1d0iH1 GLN 124 HE21 0.12 -0.05 -0.02 -0.04 6.97 6.97 1d0iH1 GLN 124 HE22 0.09 0.05 -0.05 -0.04 7.69 7.74 1d0iH1 ARG 125 H 0.04 0.26 -0.17 -0.55 8.46 8.04 1d0iH1 ARG 125 HA 0.03 0.21 0.87 -0.75 4.34 4.69 1d0iH1 ARG 125 HB2 0.04 -0.03 -0.06 -0.04 1.90 1.81 1d0iH1 ARG 125 HB3 0.04 -0.06 0.05 -0.04 1.80 1.79 1d0iH1 ARG 125 HG2 0.03 -0.10 -0.30 -0.04 1.67 1.26 1d0iH1 ARG 125 HG3 0.02 -0.03 -0.40 -0.04 1.67 1.21 1d0iH1 ARG 125 HD2 0.02 0.02 0.07 -0.04 3.22 3.29 1d0iH1 ARG 125 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.06 1d0iH1 ALA 126 H 0.02 0.36 0.08 -0.55 8.40 8.31 1d0iH1 ALA 126 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1d0iH1 ALA 126 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1d0iH1 ASP 127 H 0.01 0.51 0.32 -0.55 8.40 8.70 1d0iH1 ASP 127 HA 0.01 0.11 0.62 -0.75 4.63 4.62 1d0iH1 ASP 127 HB2 0.01 0.03 0.30 -0.04 2.71 3.01 1d0iH1 ASP 127 HB3 0.01 -0.05 0.27 -0.04 2.70 2.88 1d0iH1 GLY 128 H 0.01 0.30 -0.70 -0.55 8.43 7.50 1d0iH1 GLY 128 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 1d0iH1 GLY 128 HA3 0.01 0.18 0.78 -0.51 4.01 4.47 1d0iH1 VAL 129 H 0.02 0.25 0.13 -0.55 8.24 8.09 1d0iH1 VAL 129 HA 0.03 0.25 0.99 -0.75 4.13 4.64 1d0iH1 VAL 129 HB 0.05 0.01 0.12 -0.04 2.12 2.26 1d0iH1 VAL 129 HG13 0.13 -0.03 -0.19 -0.04 0.97 0.84 1d0iH1 VAL 129 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.77 1d0iH1 VAL 130 H 0.02 0.83 0.29 -0.55 8.24 8.84 1d0iH1 VAL 130 HA 0.08 0.18 0.96 -0.75 4.13 4.58 1d0iH1 VAL 130 HB 0.03 -0.01 0.18 -0.04 2.12 2.29 1d0iH1 VAL 130 HG13 0.19 -0.02 -0.07 -0.04 0.97 1.03 1d0iH1 VAL 130 HG23 0.10 0.02 -0.17 -0.04 0.95 0.86 1d0iH1 ALA 131 H 0.09 0.30 0.15 -0.55 8.40 8.39 1d0iH1 ALA 131 HA 0.12 0.25 1.13 -0.75 4.34 5.09 1d0iH1 ALA 131 HB3 0.11 -0.01 0.01 -0.04 1.41 1.47 1d0iH1 GLY 132 H 0.04 0.46 -0.23 -0.55 8.43 8.15 1d0iH1 GLY 132 HA2 -0.01 0.05 -0.00 -0.51 4.01 3.53 1d0iH1 GLY 132 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1d0iH1 CYS 133 H 0.05 0.14 -0.39 -0.55 8.50 7.74 1d0iH1 CYS 133 HA 0.06 0.22 0.75 -0.75 4.58 4.85 1d0iH1 CYS 133 HB2 0.08 -0.04 -0.05 -0.04 2.97 2.92 1d0iH1 CYS 133 HB3 0.06 -0.07 0.05 -0.04 2.97 2.97 1d0iH1 GLY 134 H 0.00 0.31 -0.28 -0.55 8.43 7.92 1d0iH1 GLY 134 HA2 0.02 0.15 0.27 -0.51 4.01 3.94 1d0iH1 GLY 134 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 1d0iH1 VAL 135 H 0.05 0.20 0.13 -0.55 8.24 8.07 1d0iH1 VAL 135 HA 0.26 0.06 0.41 -0.75 4.13 4.10 1d0iH1 VAL 135 HB 0.03 0.00 0.08 -0.04 2.12 2.19 1d0iH1 VAL 135 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 1d0iH1 VAL 135 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1d0iH1 GLN 136 H -0.05 0.20 -0.23 -0.55 8.47 7.84 1d0iH1 GLN 136 HA -0.17 0.02 0.28 -0.75 4.36 3.74 1d0iH1 GLN 136 HB2 -0.13 -0.04 0.08 -0.04 2.15 2.02 1d0iH1 GLN 136 HB3 -0.23 0.31 0.10 -0.04 2.02 2.16 1d0iH1 GLN 136 HG2 -1.28 -0.04 -0.09 -0.04 2.40 0.95 1d0iH1 GLN 136 HG3 -0.30 -0.03 0.05 -0.04 2.39 2.07 1d0iH1 GLN 136 HE21 0.15 0.03 -0.02 -0.04 6.97 7.08 1d0iH1 GLN 136 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 1d0iH1 GLY 137 H -0.11 0.53 -0.59 -0.55 8.43 7.71 1d0iH1 GLY 137 HA2 -0.22 0.04 0.28 -0.51 4.01 3.60 1d0iH1 GLY 137 HA3 -0.06 0.06 0.15 -0.51 4.01 3.65 1d0iH1 TYR 138 H 0.16 0.43 -0.37 -0.55 8.29 7.96 1d0iH1 TYR 138 HA 0.02 0.03 0.29 -0.75 4.56 4.15 1d0iH1 TYR 138 HB2 0.01 0.16 0.07 -0.04 3.06 3.26 1d0iH1 TYR 138 HB3 0.06 0.00 -0.05 -0.04 2.98 2.95 1d0iH1 TYR 138 HD2 0.05 0.08 -0.03 -0.04 7.15 7.20 1d0iH1 TYR 138 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.69 1d0iH1 VAL 139 H -0.02 0.29 -0.22 -0.55 8.24 7.73 1d0iH1 VAL 139 HA 0.08 0.05 0.36 -0.75 4.13 3.87 1d0iH1 VAL 139 HB -0.15 0.14 0.13 -0.04 2.12 2.20 1d0iH1 VAL 139 HG13 0.09 0.00 -0.09 -0.04 0.97 0.94 1d0iH1 VAL 139 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 1d0iH1 PHE 140 H -0.14 0.37 -0.17 -0.55 8.34 7.85 1d0iH1 PHE 140 HA 0.03 0.04 0.43 -0.75 4.62 4.36 1d0iH1 PHE 140 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 1d0iH1 PHE 140 HB3 0.01 0.00 -0.01 -0.04 3.06 3.02 1d0iH1 PHE 140 HD2 0.02 -0.03 -0.08 -0.04 7.28 7.15 1d0iH1 PHE 140 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 1d0iH1 PHE 140 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.25 1d0iH1 GLY 141 H 0.10 0.53 -0.24 -0.55 8.43 8.28 1d0iH1 GLY 141 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 1d0iH1 GLY 141 HA3 0.03 0.01 0.21 -0.51 4.01 3.75 1d0iH1 VAL 142 H 0.09 0.55 -0.16 -0.55 8.24 8.16 1d0iH1 VAL 142 HA 0.04 0.01 0.41 -0.75 4.13 3.84 1d0iH1 VAL 142 HB 0.09 0.09 0.13 -0.04 2.12 2.39 1d0iH1 VAL 142 HG13 0.07 -0.01 -0.28 -0.04 0.97 0.70 1d0iH1 VAL 142 HG23 0.10 0.02 0.00 -0.04 0.95 1.04 1d0iH1 GLU 143 H 0.08 0.63 -0.08 -0.55 8.60 8.68 1d0iH1 GLU 143 HA -0.16 0.02 0.37 -0.75 4.29 3.76 1d0iH1 GLU 143 HB2 0.10 0.09 0.13 -0.04 2.09 2.37 1d0iH1 GLU 143 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.94 1d0iH1 GLU 143 HG2 0.14 0.22 0.08 -0.04 2.34 2.74 1d0iH1 GLU 143 HG3 0.18 0.00 -0.05 -0.04 2.34 2.43 1d0iH1 ARG 144 H 0.03 0.56 -0.24 -0.55 8.46 8.26 1d0iH1 ARG 144 HA -0.02 0.01 0.56 -0.75 4.34 4.14 1d0iH1 ARG 144 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1d0iH1 ARG 144 HB3 0.01 0.06 0.09 -0.04 1.80 1.93 1d0iH1 ARG 144 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 1d0iH1 ARG 144 HG3 -0.00 0.00 -0.10 -0.04 1.67 1.53 1d0iH1 ARG 144 HD2 -0.01 -0.06 0.15 -0.04 3.22 3.26 1d0iH1 ARG 144 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.15 1d0iH1 ILE 145 H -0.00 0.61 -0.02 -0.55 8.25 8.29 1d0iH1 ILE 145 HA -0.00 0.03 0.47 -0.75 4.18 3.93 1d0iH1 ILE 145 HB -0.00 0.09 0.11 -0.04 1.89 2.04 1d0iH1 ILE 145 HG12 0.01 0.21 0.02 -0.04 1.49 1.68 1d0iH1 ILE 145 HG13 0.02 -0.12 -0.20 -0.04 1.21 0.87 1d0iH1 ILE 145 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1d0iH1 ILE 145 HD13 0.01 -0.00 -0.20 -0.04 0.88 0.65 1d0iH1 ALA 146 H -0.09 0.61 -0.17 -0.55 8.40 8.20 1d0iH1 ALA 146 HA -0.07 -0.01 0.36 -0.75 4.34 3.86 1d0iH1 ALA 146 HB3 -0.39 0.03 0.08 -0.04 1.41 1.09 1d0iH1 ALA 147 H -0.08 0.47 -0.20 -0.55 8.40 8.03 1d0iH1 ALA 147 HA -0.03 0.00 0.46 -0.75 4.34 4.02 1d0iH1 ALA 147 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.47 1d0iH1 LEU 148 H -0.02 0.47 -0.15 -0.55 8.37 8.12 1d0iH1 LEU 148 HA -0.00 -0.03 0.44 -0.75 4.35 4.00 1d0iH1 LEU 148 HB2 -0.00 0.05 0.26 -0.04 1.64 1.90 1d0iH1 LEU 148 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 1d0iH1 LEU 148 HG -0.01 0.04 0.07 -0.04 1.64 1.70 1d0iH1 LEU 148 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 1d0iH1 LEU 148 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 1d0iH1 ALA 149 H -0.01 0.70 0.08 -0.55 8.40 8.63 1d0iH1 ALA 149 HA 0.01 0.11 0.45 -0.75 4.34 4.16 1d0iH1 ALA 149 HB3 0.00 -0.02 0.15 -0.04 1.41 1.51 1d0iH1 GLY 150 H -0.00 0.39 -0.11 -0.55 8.43 8.16 1d0iH1 GLY 150 HA2 0.01 -0.07 0.42 -0.51 4.01 3.86 1d0iH1 GLY 150 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1d0iH1 ALA 151 H 0.00 0.33 -0.32 -0.55 8.40 7.87 1d0iH1 ALA 151 HA 0.00 -0.04 0.58 -0.75 4.34 4.13 1d0iH1 ALA 151 HB3 0.00 -0.00 0.13 -0.04 1.41 1.49 1d0iH1 GLY 152 H 0.00 0.05 0.07 -0.55 8.43 8.01 1d0iH1 GLY 152 HA2 0.00 0.30 0.83 -0.51 4.01 4.63 1d0iH1 GLY 152 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 1d0iH1 SER 153 H 0.00 0.19 -0.25 -0.55 8.46 7.85 1d0iH1 SER 153 HA 0.00 0.01 0.14 -0.75 4.49 3.89 1d0iH1 SER 153 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 1d0iH1 SER 153 HB3 0.00 0.04 0.03 -0.04 3.93 3.96