============================================================================= 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 28.214 4.360 28.963 -99.200 -91.000 HIS 47 0.900 19.446 -6.498 51.151 -99.200 -91.000 PHE 53 1.000 17.525 -4.403 34.006 -99.200 -91.000 HIS 58 0.900 9.860 5.330 22.150 -99.200 -91.000 TRP 65 1.040 7.191 1.295 31.376 -99.200 -91.000 TRP6 65 1.020 9.147 0.747 30.206 -99.200 -91.000 HIS 67 0.900 2.635 9.091 35.557 -99.200 -91.000 HIS 73 0.900 6.779 -1.844 39.978 -99.200 -91.000 TYR 83 0.840 14.956 10.465 27.048 -99.200 -91.000 HIS 85 0.900 22.973 14.509 31.306 -99.200 -91.000 HIS 106 0.900 23.586 9.498 35.767 -99.200 -91.000 HIS 111 0.900 29.368 14.828 38.500 -99.200 -91.000 PHE 116 1.000 26.297 17.271 26.301 -99.200 -91.000 HIS 118 0.900 30.467 18.510 33.801 -99.200 -91.000 HIS 119 0.900 20.742 20.209 35.917 -99.200 -91.000 TYR 121 0.840 16.317 19.604 33.991 -99.200 -91.000 TYR 138 0.840 22.186 -0.205 36.499 -99.200 -91.000 PHE 140 1.000 28.306 0.358 45.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0iI1 PRO 1 HA 0.01 -0.05 0.16 -0.51 4.44 4.05 1d0iI1 PRO 1 HB2 0.01 -0.03 0.05 -0.04 2.28 2.26 1d0iI1 PRO 1 HB3 0.01 -0.05 0.09 -0.04 2.02 2.02 1d0iI1 PRO 1 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 1d0iI1 PRO 1 HG3 0.01 -0.01 0.05 -0.04 2.03 2.03 1d0iI1 PRO 1 HD2 0.01 0.02 -0.04 -0.04 3.68 3.63 1d0iI1 PRO 1 HD3 0.01 0.02 0.03 -0.04 3.65 3.66 1d0iI1 ARG 2 H 0.01 0.37 0.12 -0.55 8.46 8.41 1d0iI1 ARG 2 HA 0.01 0.15 1.12 -0.75 4.34 4.87 1d0iI1 ARG 2 HB2 0.01 0.04 0.17 -0.04 1.90 2.08 1d0iI1 ARG 2 HB3 0.01 0.01 -0.13 -0.04 1.80 1.65 1d0iI1 ARG 2 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.47 1d0iI1 ARG 2 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.61 1d0iI1 ARG 2 HD2 0.02 0.17 -0.25 -0.04 3.22 3.12 1d0iI1 ARG 2 HD3 0.00 -0.03 -0.24 -0.04 3.22 2.91 1d0iI1 SER 3 H 0.01 0.08 0.03 -0.55 8.46 8.03 1d0iI1 SER 3 HA 0.01 0.34 0.38 -0.75 4.49 4.47 1d0iI1 SER 3 HB2 0.02 -0.12 0.10 -0.04 3.95 3.91 1d0iI1 SER 3 HB3 0.01 0.11 0.06 -0.04 3.93 4.06 1d0iI1 LEU 4 H 0.02 0.18 0.11 -0.55 8.37 8.13 1d0iI1 LEU 4 HA 0.02 0.17 0.37 -0.75 4.35 4.15 1d0iI1 LEU 4 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1d0iI1 LEU 4 HB3 0.05 0.03 -0.22 -0.04 1.64 1.45 1d0iI1 LEU 4 HG 0.03 -0.04 -0.00 -0.04 1.64 1.59 1d0iI1 LEU 4 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1d0iI1 LEU 4 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1d0iI1 ALA 5 H 0.02 -0.01 -0.15 -0.55 8.40 7.71 1d0iI1 ALA 5 HA 0.01 0.22 0.46 -0.75 4.34 4.28 1d0iI1 ALA 5 HB3 0.01 -0.02 0.04 -0.04 1.41 1.39 1d0iI1 ASN 6 H 0.00 0.16 -0.48 -0.55 8.53 7.67 1d0iI1 ASN 6 HA -0.01 0.10 0.60 -0.75 4.76 4.70 1d0iI1 ASN 6 HB2 -0.00 0.15 -0.07 -0.04 2.88 2.91 1d0iI1 ASN 6 HB3 -0.01 0.00 -0.00 -0.04 2.79 2.74 1d0iI1 ASN 6 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1d0iI1 ASN 6 HD22 -0.00 0.07 -0.08 -0.04 7.74 7.69 1d0iI1 ALA 7 H -0.01 0.41 -0.17 -0.55 8.40 8.09 1d0iI1 ALA 7 HA -0.07 0.05 0.44 -0.75 4.34 4.01 1d0iI1 ALA 7 HB3 -0.06 0.08 -0.20 -0.04 1.41 1.19 1d0iI1 PRO 8 HA 0.01 0.14 0.48 -0.51 4.44 4.55 1d0iI1 PRO 8 HB2 0.06 -0.03 -0.26 -0.04 2.28 2.00 1d0iI1 PRO 8 HB3 -0.02 -0.03 -0.15 -0.04 2.02 1.78 1d0iI1 PRO 8 HG2 -0.48 0.01 -0.01 -0.04 2.03 1.50 1d0iI1 PRO 8 HG3 -0.19 -0.02 -0.02 -0.04 2.03 1.77 1d0iI1 PRO 8 HD2 -0.26 0.39 0.31 -0.04 3.68 4.08 1d0iI1 PRO 8 HD3 -0.12 0.09 0.13 -0.04 3.65 3.71 1d0iI1 ILE 9 H 0.06 0.65 0.43 -0.55 8.25 8.84 1d0iI1 ILE 9 HA 0.09 0.10 0.72 -0.75 4.18 4.34 1d0iI1 ILE 9 HB 0.07 -0.09 0.11 -0.04 1.89 1.94 1d0iI1 ILE 9 HG12 0.04 0.05 -0.09 -0.04 1.49 1.46 1d0iI1 ILE 9 HG13 0.05 0.08 0.06 -0.04 1.21 1.36 1d0iI1 ILE 9 HG23 0.05 -0.00 -0.30 -0.04 0.93 0.64 1d0iI1 ILE 9 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1d0iI1 MET 10 H 0.08 0.67 0.30 -0.55 8.47 8.96 1d0iI1 MET 10 HA 0.01 0.15 0.77 -0.75 4.52 4.69 1d0iI1 MET 10 HB2 -0.53 0.05 0.09 -0.04 2.15 1.72 1d0iI1 MET 10 HB3 -0.12 0.02 0.24 -0.04 2.03 2.12 1d0iI1 MET 10 HG2 -0.13 -0.11 -0.31 -0.04 2.63 2.03 1d0iI1 MET 10 HG3 -0.26 0.08 0.01 -0.04 2.56 2.36 1d0iI1 MET 10 HE3 -0.64 -0.01 -0.06 -0.04 2.10 1.35 1d0iI1 ILE 11 H -0.06 0.64 0.31 -0.55 8.25 8.59 1d0iI1 ILE 11 HA -0.01 0.22 0.99 -0.75 4.18 4.62 1d0iI1 ILE 11 HB -0.22 -0.13 0.18 -0.04 1.89 1.67 1d0iI1 ILE 11 HG12 0.10 0.06 -0.19 -0.04 1.49 1.43 1d0iI1 ILE 11 HG13 0.27 -0.06 -0.10 -0.04 1.21 1.27 1d0iI1 ILE 11 HG23 0.10 -0.02 -0.09 -0.04 0.93 0.88 1d0iI1 ILE 11 HD13 0.12 0.03 -0.19 -0.04 0.88 0.79 1d0iI1 LEU 12 H -0.05 0.82 0.32 -0.55 8.37 8.91 1d0iI1 LEU 12 HA -0.08 0.15 0.94 -0.75 4.35 4.61 1d0iI1 LEU 12 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 1d0iI1 LEU 12 HB3 0.08 -0.07 -0.10 -0.04 1.64 1.52 1d0iI1 LEU 12 HG -0.03 0.06 -0.26 -0.04 1.64 1.36 1d0iI1 LEU 12 HD13 0.09 0.00 -0.17 -0.04 0.93 0.81 1d0iI1 LEU 12 HD23 0.08 0.02 -0.15 -0.04 0.89 0.79 1d0iI1 ASN 13 H -0.02 0.47 0.24 -0.55 8.53 8.67 1d0iI1 ASN 13 HA 0.02 0.17 1.13 -0.75 4.76 5.33 1d0iI1 ASN 13 HB2 -0.05 0.04 0.31 -0.04 2.88 3.14 1d0iI1 ASN 13 HB3 0.03 -0.07 0.06 -0.04 2.79 2.76 1d0iI1 ASN 13 HD21 -1.18 -0.05 -0.20 -0.04 7.03 5.56 1d0iI1 ASN 13 HD22 -0.65 0.55 0.05 -0.04 7.74 7.64 1d0iI1 GLY 14 H 0.03 0.59 0.29 -0.55 8.43 8.80 1d0iI1 GLY 14 HA2 0.09 0.11 0.49 -0.51 4.01 4.19 1d0iI1 GLY 14 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 1d0iI1 PRO 15 HA -0.04 0.01 0.36 -0.51 4.44 4.26 1d0iI1 PRO 15 HB2 -0.19 0.05 0.04 -0.04 2.28 2.14 1d0iI1 PRO 15 HB3 -0.20 0.12 0.26 -0.04 2.02 2.16 1d0iI1 PRO 15 HG2 -0.38 -0.16 0.21 -0.04 2.03 1.67 1d0iI1 PRO 15 HG3 -1.19 0.08 0.14 -0.04 2.03 1.02 1d0iI1 PRO 15 HD2 -0.21 0.22 0.27 -0.04 3.68 3.92 1d0iI1 PRO 15 HD3 -0.13 0.15 0.18 -0.04 3.65 3.81 1d0iI1 ASN 16 H -0.04 0.15 0.15 -0.55 8.53 8.24 1d0iI1 ASN 16 HA -0.05 0.04 0.36 -0.75 4.76 4.36 1d0iI1 ASN 16 HB2 -0.09 0.25 0.10 -0.04 2.88 3.10 1d0iI1 ASN 16 HB3 -0.09 0.01 0.11 -0.04 2.79 2.77 1d0iI1 ASN 16 HD21 -0.09 0.04 -0.06 -0.04 7.03 6.89 1d0iI1 ASN 16 HD22 -0.09 0.04 -0.17 -0.04 7.74 7.48 1d0iI1 LEU 17 H -0.02 0.37 -0.68 -0.55 8.37 7.49 1d0iI1 LEU 17 HA -0.05 0.06 0.32 -0.75 4.35 3.92 1d0iI1 LEU 17 HB2 0.03 0.18 -0.04 -0.04 1.64 1.77 1d0iI1 LEU 17 HB3 0.06 -0.01 0.03 -0.04 1.64 1.67 1d0iI1 LEU 17 HG -0.00 0.10 -0.14 -0.04 1.64 1.56 1d0iI1 LEU 17 HD13 0.08 -0.03 0.04 -0.04 0.93 0.98 1d0iI1 LEU 17 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1d0iI1 ASN 18 H 0.02 0.04 -0.28 -0.55 8.53 7.76 1d0iI1 ASN 18 HA 0.04 0.08 0.55 -0.75 4.76 4.68 1d0iI1 ASN 18 HB2 0.03 0.07 0.06 -0.04 2.88 3.00 1d0iI1 ASN 18 HB3 0.05 0.01 0.03 -0.04 2.79 2.84 1d0iI1 ASN 18 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 1d0iI1 ASN 18 HD22 0.02 0.06 -0.09 -0.04 7.74 7.68 1d0iI1 LEU 19 H -0.03 0.40 -0.40 -0.55 8.37 7.79 1d0iI1 LEU 19 HA -0.01 0.19 0.63 -0.75 4.35 4.40 1d0iI1 LEU 19 HB2 -0.05 0.14 0.06 -0.04 1.64 1.74 1d0iI1 LEU 19 HB3 -0.03 -0.05 0.14 -0.04 1.64 1.66 1d0iI1 LEU 19 HG -0.02 -0.12 -0.07 -0.04 1.64 1.39 1d0iI1 LEU 19 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1d0iI1 LEU 19 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 1d0iI1 LEU 20 H -0.02 0.38 -0.31 -0.55 8.37 7.87 1d0iI1 LEU 20 HA -0.06 -0.01 0.42 -0.75 4.35 3.94 1d0iI1 LEU 20 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 1d0iI1 LEU 20 HB3 0.01 -0.22 0.01 -0.04 1.64 1.40 1d0iI1 LEU 20 HG 0.05 0.34 -0.14 -0.04 1.64 1.85 1d0iI1 LEU 20 HD13 0.09 0.01 0.03 -0.04 0.93 1.01 1d0iI1 LEU 20 HD23 0.06 -0.06 -0.25 -0.04 0.89 0.60 1d0iI1 GLY 21 H 0.02 0.16 0.11 -0.55 8.43 8.18 1d0iI1 GLY 21 HA2 0.03 0.09 0.23 -0.51 4.01 3.84 1d0iI1 GLY 21 HA3 0.01 0.11 0.46 -0.51 4.01 4.08 1d0iI1 GLN 22 H -0.00 0.42 -0.13 -0.55 8.47 8.20 1d0iI1 GLN 22 HA 0.01 0.17 0.79 -0.75 4.36 4.58 1d0iI1 GLN 22 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1d0iI1 GLN 22 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.01 1d0iI1 GLN 22 HG2 -0.00 0.00 -0.09 -0.04 2.40 2.27 1d0iI1 GLN 22 HG3 -0.00 0.04 -0.25 -0.04 2.39 2.14 1d0iI1 GLN 22 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1d0iI1 GLN 22 HE22 -0.00 0.06 -0.03 -0.04 7.69 7.67 1d0iI1 ARG 23 H -0.00 0.10 0.08 -0.55 8.46 8.07 1d0iI1 ARG 23 HA 0.02 0.21 0.92 -0.75 4.34 4.73 1d0iI1 ARG 23 HB2 0.01 -0.01 -0.13 -0.04 1.90 1.72 1d0iI1 ARG 23 HB3 -0.00 0.04 0.01 -0.04 1.80 1.80 1d0iI1 ARG 23 HG2 -0.07 -0.01 -0.04 -0.04 1.67 1.51 1d0iI1 ARG 23 HG3 -0.04 0.04 0.03 -0.04 1.67 1.66 1d0iI1 ARG 23 HD2 -0.09 0.11 -0.11 -0.04 3.22 3.09 1d0iI1 ARG 23 HD3 -0.05 0.00 0.01 -0.04 3.22 3.15 1d0iI1 GLN 24 H 0.05 0.16 0.13 -0.55 8.47 8.26 1d0iI1 GLN 24 HA 0.06 0.05 0.37 -0.75 4.36 4.09 1d0iI1 GLN 24 HB2 0.13 -0.10 0.16 -0.04 2.15 2.30 1d0iI1 GLN 24 HB3 0.09 0.08 0.13 -0.04 2.02 2.27 1d0iI1 GLN 24 HG2 0.14 -0.02 -0.58 -0.04 2.40 1.90 1d0iI1 GLN 24 HG3 0.46 -0.05 -0.01 -0.04 2.39 2.76 1d0iI1 GLN 24 HE21 0.10 0.03 -0.01 -0.04 6.97 7.05 1d0iI1 GLN 24 HE22 0.14 -0.01 0.01 -0.04 7.69 7.78 1d0iI1 PRO 25 HA 0.09 0.21 0.36 -0.51 4.44 4.59 1d0iI1 PRO 25 HB2 0.03 -0.00 -0.14 -0.04 2.28 2.13 1d0iI1 PRO 25 HB3 0.04 0.18 -0.18 -0.04 2.02 2.02 1d0iI1 PRO 25 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.00 1d0iI1 PRO 25 HG3 0.03 0.11 -0.06 -0.04 2.03 2.07 1d0iI1 PRO 25 HD2 0.04 0.03 0.09 -0.04 3.68 3.80 1d0iI1 PRO 25 HD3 0.04 0.19 -0.30 -0.04 3.65 3.54 1d0iI1 GLU 26 H 0.03 0.10 -0.21 -0.55 8.60 7.97 1d0iI1 GLU 26 HA 0.01 0.11 0.33 -0.75 4.29 3.98 1d0iI1 GLU 26 HB2 -0.00 0.03 -0.13 -0.04 2.09 1.94 1d0iI1 GLU 26 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1d0iI1 GLU 26 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 1d0iI1 GLU 26 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1d0iI1 ILE 27 H 0.01 0.05 -0.24 -0.55 8.25 7.51 1d0iI1 ILE 27 HA -0.12 0.11 0.60 -0.75 4.18 4.02 1d0iI1 ILE 27 HB -0.11 0.07 0.17 -0.04 1.89 1.98 1d0iI1 ILE 27 HG12 -0.05 0.05 -0.02 -0.04 1.49 1.43 1d0iI1 ILE 27 HG13 0.01 -0.12 0.03 -0.04 1.21 1.09 1d0iI1 ILE 27 HG23 -0.45 -0.02 -0.07 -0.04 0.93 0.36 1d0iI1 ILE 27 HD13 0.05 0.00 0.01 -0.04 0.88 0.91 1d0iI1 TYR 28 H 0.12 0.64 0.17 -0.55 8.29 8.67 1d0iI1 TYR 28 HA 0.04 0.07 0.60 -0.75 4.56 4.51 1d0iI1 TYR 28 HB2 0.02 0.30 0.06 -0.04 3.06 3.40 1d0iI1 TYR 28 HB3 0.03 -0.08 0.05 -0.04 2.98 2.94 1d0iI1 TYR 28 HD2 0.04 0.06 0.00 -0.04 7.15 7.21 1d0iI1 TYR 28 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.78 1d0iI1 GLY 29 H 0.07 0.38 -0.06 -0.55 8.43 8.28 1d0iI1 GLY 29 HA2 0.04 0.16 0.37 -0.51 4.01 4.07 1d0iI1 GLY 29 HA3 0.06 -0.03 0.52 -0.51 4.01 4.05 1d0iI1 SER 30 H 0.03 0.07 0.19 -0.55 8.46 8.21 1d0iI1 SER 30 HA 0.03 0.27 0.82 -0.75 4.49 4.86 1d0iI1 SER 30 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1d0iI1 SER 30 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 1d0iI1 ASP 31 H 0.03 -0.01 0.04 -0.55 8.40 7.91 1d0iI1 ASP 31 HA -0.00 0.09 0.60 -0.75 4.63 4.57 1d0iI1 ASP 31 HB2 0.01 -0.00 0.05 -0.04 2.71 2.72 1d0iI1 ASP 31 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.66 1d0iI1 THR 32 H -0.02 0.04 0.18 -0.55 8.28 7.93 1d0iI1 THR 32 HA -0.00 0.50 0.51 -0.75 4.39 4.64 1d0iI1 THR 32 HB -0.02 -0.00 0.16 -0.04 4.32 4.42 1d0iI1 THR 32 HG23 -0.01 0.07 0.03 -0.04 1.22 1.27 1d0iI1 LEU 33 H -0.00 0.36 0.15 -0.55 8.37 8.33 1d0iI1 LEU 33 HA 0.01 0.06 0.40 -0.75 4.35 4.06 1d0iI1 LEU 33 HB2 0.05 0.20 0.16 -0.04 1.64 2.00 1d0iI1 LEU 33 HB3 0.06 0.02 0.03 -0.04 1.64 1.72 1d0iI1 LEU 33 HG 0.38 -0.03 -0.05 -0.04 1.64 1.90 1d0iI1 LEU 33 HD13 0.11 0.00 -0.01 -0.04 0.93 0.99 1d0iI1 LEU 33 HD23 0.14 0.02 -0.23 -0.04 0.89 0.78 1d0iI1 ALA 34 H -0.05 0.14 -0.13 -0.55 8.40 7.81 1d0iI1 ALA 34 HA -0.21 0.11 0.57 -0.75 4.34 4.06 1d0iI1 ALA 34 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1d0iI1 ASP 35 H -0.08 0.06 -0.25 -0.55 8.40 7.58 1d0iI1 ASP 35 HA -0.09 0.09 0.50 -0.75 4.63 4.38 1d0iI1 ASP 35 HB2 -0.05 0.13 0.15 -0.04 2.71 2.89 1d0iI1 ASP 35 HB3 -0.05 0.03 0.03 -0.04 2.70 2.67 1d0iI1 VAL 36 H -0.13 0.45 -0.20 -0.55 8.24 7.82 1d0iI1 VAL 36 HA -0.16 0.02 0.39 -0.75 4.13 3.62 1d0iI1 VAL 36 HB -0.14 0.15 0.10 -0.04 2.12 2.19 1d0iI1 VAL 36 HG13 -0.76 -0.01 -0.12 -0.04 0.97 0.04 1d0iI1 VAL 36 HG23 -0.12 0.04 -0.06 -0.04 0.95 0.77 1d0iI1 GLU 37 H -0.54 0.50 -0.13 -0.55 8.60 7.88 1d0iI1 GLU 37 HA -0.84 0.01 0.40 -0.75 4.29 3.10 1d0iI1 GLU 37 HB2 -2.05 0.01 0.11 -0.04 2.09 0.12 1d0iI1 GLU 37 HB3 -0.60 0.10 0.19 -0.04 1.99 1.64 1d0iI1 GLU 37 HG2 -0.32 0.01 -0.15 -0.04 2.34 1.83 1d0iI1 GLU 37 HG3 -0.52 -0.04 0.04 -0.04 2.34 1.77 1d0iI1 ALA 38 H -0.23 0.50 -0.26 -0.55 8.40 7.86 1d0iI1 ALA 38 HA -0.11 0.01 0.31 -0.75 4.34 3.79 1d0iI1 ALA 38 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1d0iI1 LEU 39 H -0.10 0.50 -0.12 -0.55 8.37 8.10 1d0iI1 LEU 39 HA -0.03 0.03 0.43 -0.75 4.35 4.02 1d0iI1 LEU 39 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 1d0iI1 LEU 39 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.52 1d0iI1 LEU 39 HG -0.05 0.13 0.03 -0.04 1.64 1.71 1d0iI1 LEU 39 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1d0iI1 LEU 39 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1d0iI1 CYS 40 H -0.06 0.50 -0.25 -0.55 8.50 8.15 1d0iI1 CYS 40 HA 0.07 0.01 0.33 -0.75 4.58 4.24 1d0iI1 CYS 40 HB2 0.07 0.09 0.06 -0.04 2.97 3.15 1d0iI1 CYS 40 HB3 0.14 -0.02 -0.14 -0.04 2.97 2.90 1d0iI1 VAL 41 H -0.04 0.73 0.01 -0.55 8.24 8.39 1d0iI1 VAL 41 HA 0.01 -0.01 0.56 -0.75 4.13 3.94 1d0iI1 VAL 41 HB -0.05 0.12 0.17 -0.04 2.12 2.32 1d0iI1 VAL 41 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1d0iI1 VAL 41 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 1d0iI1 LYS 42 H -0.01 0.55 -0.18 -0.55 8.42 8.23 1d0iI1 LYS 42 HA 0.00 0.04 0.37 -0.75 4.32 3.97 1d0iI1 LYS 42 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1d0iI1 LYS 42 HB3 -0.00 0.09 0.14 -0.04 1.79 1.98 1d0iI1 LYS 42 HG2 0.01 0.01 -0.35 -0.04 1.46 1.09 1d0iI1 LYS 42 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 1d0iI1 LYS 42 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1d0iI1 LYS 42 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.61 1d0iI1 LYS 42 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1d0iI1 LYS 42 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1d0iI1 ALA 43 H 0.04 0.43 -0.11 -0.55 8.40 8.20 1d0iI1 ALA 43 HA 0.08 0.03 0.42 -0.75 4.34 4.12 1d0iI1 ALA 43 HB3 0.09 -0.01 0.06 -0.04 1.41 1.52 1d0iI1 ALA 44 H 0.07 0.58 -0.27 -0.55 8.40 8.23 1d0iI1 ALA 44 HA 0.12 0.04 0.32 -0.75 4.34 4.06 1d0iI1 ALA 44 HB3 0.06 -0.02 -0.20 -0.04 1.41 1.21 1d0iI1 ALA 45 H 0.04 0.62 -0.15 -0.55 8.40 8.37 1d0iI1 ALA 45 HA 0.02 0.11 0.48 -0.75 4.34 4.20 1d0iI1 ALA 45 HB3 0.00 -0.00 0.13 -0.04 1.41 1.49 1d0iI1 ALA 46 H 0.01 0.47 -0.29 -0.55 8.40 8.03 1d0iI1 ALA 46 HA -0.08 0.01 0.41 -0.75 4.34 3.92 1d0iI1 ALA 46 HB3 -0.10 0.02 0.09 -0.04 1.41 1.37 1d0iI1 HIS 47 H 0.04 0.47 -0.46 -0.55 8.41 7.92 1d0iI1 HIS 47 HA 0.01 0.15 0.90 -0.75 4.63 4.95 1d0iI1 HIS 47 HB2 0.02 0.05 0.03 -0.04 3.26 3.33 1d0iI1 HIS 47 HB3 0.02 -0.06 0.17 -0.04 3.20 3.29 1d0iI1 HIS 47 HD2 0.03 0.29 -0.09 -0.04 6.97 7.16 1d0iI1 HIS 47 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.66 1d0iI1 GLY 48 H 0.01 0.44 -0.07 -0.55 8.43 8.27 1d0iI1 GLY 48 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1d0iI1 GLY 48 HA3 0.03 0.00 0.41 -0.51 4.01 3.94 1d0iI1 GLY 49 H 0.06 0.48 -0.10 -0.55 8.43 8.33 1d0iI1 GLY 49 HA2 0.03 0.34 0.76 -0.51 4.01 4.62 1d0iI1 GLY 49 HA3 0.05 -0.02 0.17 -0.51 4.01 3.70 1d0iI1 THR 50 H 0.03 0.34 0.19 -0.55 8.28 8.30 1d0iI1 THR 50 HA 0.03 0.13 0.73 -0.75 4.39 4.52 1d0iI1 THR 50 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 1d0iI1 THR 50 HG23 0.00 0.02 -0.22 -0.04 1.22 0.98 1d0iI1 VAL 51 H 0.04 0.20 0.21 -0.55 8.24 8.13 1d0iI1 VAL 51 HA 0.08 0.34 1.03 -0.75 4.13 4.83 1d0iI1 VAL 51 HB 0.12 0.02 -0.04 -0.04 2.12 2.18 1d0iI1 VAL 51 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 1d0iI1 VAL 51 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.83 1d0iI1 ASP 52 H 0.09 0.68 0.20 -0.55 8.40 8.82 1d0iI1 ASP 52 HA 0.04 0.08 0.74 -0.75 4.63 4.74 1d0iI1 ASP 52 HB2 0.12 0.07 -0.10 -0.04 2.71 2.76 1d0iI1 ASP 52 HB3 0.15 -0.01 0.08 -0.04 2.70 2.89 1d0iI1 PHE 53 H 0.12 0.21 0.06 -0.55 8.34 8.18 1d0iI1 PHE 53 HA -0.05 0.19 0.84 -0.75 4.62 4.84 1d0iI1 PHE 53 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.03 1d0iI1 PHE 53 HB3 -0.05 -0.01 0.14 -0.04 3.06 3.10 1d0iI1 PHE 53 HD2 -0.04 -0.00 -0.17 -0.04 7.28 7.03 1d0iI1 PHE 53 HE2 -0.13 -0.04 -0.20 -0.04 7.38 6.96 1d0iI1 PHE 53 HZ -0.18 -0.06 -0.08 -0.04 7.32 6.96 1d0iI1 ARG 54 H -0.40 0.82 0.45 -0.55 8.46 8.79 1d0iI1 ARG 54 HA -0.13 0.20 1.01 -0.75 4.34 4.67 1d0iI1 ARG 54 HB2 -0.45 -0.04 0.04 -0.04 1.90 1.41 1d0iI1 ARG 54 HB3 -0.96 -0.05 0.09 -0.04 1.80 0.85 1d0iI1 ARG 54 HG2 -0.47 0.09 -0.32 -0.04 1.67 0.92 1d0iI1 ARG 54 HG3 -0.40 0.06 -0.42 -0.04 1.67 0.87 1d0iI1 ARG 54 HD2 -1.22 -0.02 -0.10 -0.04 3.22 1.84 1d0iI1 ARG 54 HD3 -2.08 -0.03 -0.07 -0.04 3.22 0.99 1d0iI1 GLN 55 H 0.12 0.28 0.20 -0.55 8.47 8.52 1d0iI1 GLN 55 HA 0.14 0.28 0.73 -0.75 4.36 4.76 1d0iI1 GLN 55 HB2 0.07 0.05 -0.09 -0.04 2.15 2.14 1d0iI1 GLN 55 HB3 0.12 -0.03 0.03 -0.04 2.02 2.10 1d0iI1 GLN 55 HG2 0.07 0.24 -0.04 -0.04 2.40 2.63 1d0iI1 GLN 55 HG3 0.07 -0.10 -0.17 -0.04 2.39 2.15 1d0iI1 GLN 55 HE21 0.04 -0.19 -0.26 -0.04 6.97 6.52 1d0iI1 GLN 55 HE22 0.04 0.62 -0.13 -0.04 7.69 8.17 1d0iI1 SER 56 H 0.18 0.73 0.29 -0.55 8.46 9.11 1d0iI1 SER 56 HA 0.16 0.13 0.65 -0.75 4.49 4.68 1d0iI1 SER 56 HB2 -0.17 0.15 -0.13 -0.04 3.95 3.75 1d0iI1 SER 56 HB3 -0.09 0.04 -0.05 -0.04 3.93 3.79 1d0iI1 ASN 57 H 0.15 0.23 0.13 -0.55 8.53 8.49 1d0iI1 ASN 57 HA 0.01 0.10 0.81 -0.75 4.76 4.93 1d0iI1 ASN 57 HB2 -0.08 0.08 0.06 -0.04 2.88 2.89 1d0iI1 ASN 57 HB3 -0.10 0.05 0.17 -0.04 2.79 2.86 1d0iI1 ASN 57 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1d0iI1 ASN 57 HD22 0.01 0.08 0.03 -0.04 7.74 7.83 1d0iI1 HIS 58 H 0.17 0.09 -0.15 -0.55 8.41 7.97 1d0iI1 HIS 58 HA 0.04 0.22 0.93 -0.75 4.63 5.06 1d0iI1 HIS 58 HB2 -0.18 -0.01 0.15 -0.04 3.26 3.18 1d0iI1 HIS 58 HB3 -0.13 -0.04 -0.01 -0.04 3.20 2.98 1d0iI1 HIS 58 HD2 -0.03 -0.18 0.05 -0.04 6.97 6.76 1d0iI1 HIS 58 HE1 -0.02 0.08 -0.00 -0.04 7.75 7.75 1d0iI1 GLU 59 H -0.16 0.28 0.16 -0.55 8.60 8.33 1d0iI1 GLU 59 HA -0.44 0.09 0.26 -0.75 4.29 3.45 1d0iI1 GLU 59 HB2 -1.34 0.07 0.13 -0.04 2.09 0.90 1d0iI1 GLU 59 HB3 -0.38 0.02 0.16 -0.04 1.99 1.74 1d0iI1 GLU 59 HG2 -0.30 0.03 -0.21 -0.04 2.34 1.82 1d0iI1 GLU 59 HG3 -0.51 -0.02 0.01 -0.04 2.34 1.78 1d0iI1 GLY 60 H -0.14 0.11 -0.13 -0.55 8.43 7.72 1d0iI1 GLY 60 HA2 -0.18 0.11 0.34 -0.51 4.01 3.77 1d0iI1 GLY 60 HA3 -0.14 0.11 0.24 -0.51 4.01 3.70 1d0iI1 GLU 61 H -0.23 0.16 -0.44 -0.55 8.60 7.54 1d0iI1 GLU 61 HA -0.52 0.14 0.47 -0.75 4.29 3.62 1d0iI1 GLU 61 HB2 -0.44 -0.02 0.05 -0.04 2.09 1.64 1d0iI1 GLU 61 HB3 -0.51 0.01 0.13 -0.04 1.99 1.58 1d0iI1 GLU 61 HG2 -2.39 0.02 -0.12 -0.04 2.34 -0.18 1d0iI1 GLU 61 HG3 -0.94 0.05 0.04 -0.04 2.34 1.45 1d0iI1 LEU 62 H -0.30 0.43 -0.11 -0.55 8.37 7.84 1d0iI1 LEU 62 HA -0.12 0.05 0.27 -0.75 4.35 3.80 1d0iI1 LEU 62 HB2 -0.12 0.09 0.09 -0.04 1.64 1.66 1d0iI1 LEU 62 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.50 1d0iI1 LEU 62 HG -0.09 0.00 -0.08 -0.04 1.64 1.42 1d0iI1 LEU 62 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.91 1d0iI1 LEU 62 HD23 0.16 0.03 -0.18 -0.04 0.89 0.85 1d0iI1 VAL 63 H -0.22 0.42 -0.20 -0.55 8.24 7.70 1d0iI1 VAL 63 HA -0.18 0.05 0.44 -0.75 4.13 3.69 1d0iI1 VAL 63 HB -0.23 0.08 0.10 -0.04 2.12 2.03 1d0iI1 VAL 63 HG13 -0.34 0.01 -0.14 -0.04 0.97 0.46 1d0iI1 VAL 63 HG23 -0.14 0.03 -0.13 -0.04 0.95 0.66 1d0iI1 ASP 64 H -0.30 0.48 -0.18 -0.55 8.40 7.85 1d0iI1 ASP 64 HA -0.25 0.04 0.35 -0.75 4.63 4.01 1d0iI1 ASP 64 HB2 -0.34 0.09 0.18 -0.04 2.71 2.60 1d0iI1 ASP 64 HB3 -0.04 -0.01 0.01 -0.04 2.70 2.61 1d0iI1 TRP 65 H -0.11 0.47 -0.31 -0.55 7.97 7.47 1d0iI1 TRP 65 HA -0.06 0.03 0.32 -0.75 4.62 4.16 1d0iI1 TRP 65 HB2 -0.07 0.05 0.04 -0.04 3.23 3.21 1d0iI1 TRP 65 HB3 -0.09 -0.01 -0.06 -0.04 3.23 3.03 1d0iI1 TRP 65 HD1 -0.04 0.01 -0.16 -0.04 7.22 6.99 1d0iI1 TRP 65 HE1 -0.02 -0.00 -0.05 -0.04 10.20 10.09 1d0iI1 TRP 65 HE3 -0.05 0.01 -0.17 -0.04 7.59 7.34 1d0iI1 TRP 65 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.37 1d0iI1 TRP 65 HZ3 -0.02 -0.11 -0.39 -0.04 7.13 6.57 1d0iI1 TRP 65 HH2 0.00 0.13 -0.09 -0.04 7.19 7.20 1d0iI1 ILE 66 H 0.04 0.47 -0.21 -0.55 8.25 8.00 1d0iI1 ILE 66 HA 0.05 0.02 0.43 -0.75 4.18 3.93 1d0iI1 ILE 66 HB -0.01 0.07 0.16 -0.04 1.89 2.06 1d0iI1 ILE 66 HG12 0.03 0.00 -0.06 -0.04 1.49 1.42 1d0iI1 ILE 66 HG13 0.05 0.03 -0.02 -0.04 1.21 1.23 1d0iI1 ILE 66 HG23 0.08 0.00 -0.29 -0.04 0.93 0.68 1d0iI1 ILE 66 HD13 0.00 -0.04 -0.13 -0.04 0.88 0.67 1d0iI1 HIS 67 H -0.01 0.46 -0.19 -0.55 8.41 8.12 1d0iI1 HIS 67 HA 0.03 0.07 0.24 -0.75 4.63 4.22 1d0iI1 HIS 67 HB2 0.04 0.13 0.13 -0.04 3.26 3.51 1d0iI1 HIS 67 HB3 0.03 -0.03 -0.01 -0.04 3.20 3.15 1d0iI1 HIS 67 HD2 0.01 0.00 -0.08 -0.04 6.97 6.86 1d0iI1 HIS 67 HE1 -0.02 -0.06 -0.05 -0.04 7.75 7.57 1d0iI1 GLU 68 H 0.15 0.40 -0.17 -0.55 8.60 8.43 1d0iI1 GLU 68 HA 0.12 0.03 0.50 -0.75 4.29 4.19 1d0iI1 GLU 68 HB2 0.15 -0.02 0.07 -0.04 2.09 2.25 1d0iI1 GLU 68 HB3 0.12 0.08 0.13 -0.04 1.99 2.27 1d0iI1 GLU 68 HG2 0.16 0.03 -0.21 -0.04 2.34 2.27 1d0iI1 GLU 68 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 1d0iI1 ALA 69 H 0.03 0.52 -0.21 -0.55 8.40 8.19 1d0iI1 ALA 69 HA 0.10 -0.03 0.33 -0.75 4.34 3.98 1d0iI1 ALA 69 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 1d0iI1 ARG 70 H 0.08 0.36 -0.24 -0.55 8.46 8.11 1d0iI1 ARG 70 HA 0.06 0.04 0.36 -0.75 4.34 4.04 1d0iI1 ARG 70 HB2 0.05 0.04 -0.01 -0.04 1.90 1.94 1d0iI1 ARG 70 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 1d0iI1 ARG 70 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.62 1d0iI1 ARG 70 HG3 0.09 0.19 0.10 -0.04 1.67 2.01 1d0iI1 ARG 70 HD2 0.05 -0.02 -0.12 -0.04 3.22 3.09 1d0iI1 ARG 70 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1d0iI1 LEU 71 H 0.09 0.25 -0.31 -0.55 8.37 7.84 1d0iI1 LEU 71 HA 0.04 0.13 0.80 -0.75 4.35 4.56 1d0iI1 LEU 71 HB2 0.07 0.06 0.05 -0.04 1.64 1.77 1d0iI1 LEU 71 HB3 0.04 -0.07 0.02 -0.04 1.64 1.59 1d0iI1 LEU 71 HG 0.05 0.10 0.03 -0.04 1.64 1.77 1d0iI1 LEU 71 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.89 1d0iI1 LEU 71 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 1d0iI1 ASN 72 H 0.18 0.35 0.02 -0.55 8.53 8.53 1d0iI1 ASN 72 HA -0.01 0.26 1.18 -0.75 4.76 5.43 1d0iI1 ASN 72 HB2 0.24 0.01 -0.06 -0.04 2.88 3.04 1d0iI1 ASN 72 HB3 -0.15 -0.07 0.09 -0.04 2.79 2.62 1d0iI1 ASN 72 HD21 0.06 -0.09 -0.05 -0.04 7.03 6.92 1d0iI1 ASN 72 HD22 0.12 0.36 0.08 -0.04 7.74 8.26 1d0iI1 HIS 73 H 0.15 0.54 0.05 -0.55 8.41 8.60 1d0iI1 HIS 73 HA 0.00 0.20 0.87 -0.75 4.63 4.96 1d0iI1 HIS 73 HB2 0.01 0.04 0.15 -0.04 3.26 3.43 1d0iI1 HIS 73 HB3 0.00 -0.06 0.21 -0.04 3.20 3.31 1d0iI1 HIS 73 HD2 -0.02 -0.07 -0.42 -0.04 6.97 6.42 1d0iI1 HIS 73 HE1 -0.03 -0.06 -0.18 -0.04 7.75 7.44 1d0iI1 CYS 74 H 0.07 0.51 0.02 -0.55 8.50 8.56 1d0iI1 CYS 74 HA 0.04 0.18 0.75 -0.75 4.58 4.80 1d0iI1 CYS 74 HB2 0.02 0.17 -0.04 -0.04 2.97 3.08 1d0iI1 CYS 74 HB3 0.01 0.07 -0.18 -0.04 2.97 2.84 1d0iI1 GLY 75 H 0.09 0.15 0.01 -0.55 8.43 8.14 1d0iI1 GLY 75 HA2 0.04 0.19 0.23 -0.51 4.01 3.96 1d0iI1 GLY 75 HA3 0.03 0.04 0.53 -0.51 4.01 4.10 1d0iI1 ILE 76 H 0.02 0.70 0.32 -0.55 8.25 8.74 1d0iI1 ILE 76 HA 0.00 0.30 0.86 -0.75 4.18 4.58 1d0iI1 ILE 76 HB 0.01 0.01 0.14 -0.04 1.89 2.01 1d0iI1 ILE 76 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.36 1d0iI1 ILE 76 HG13 0.02 0.04 -0.41 -0.04 1.21 0.81 1d0iI1 ILE 76 HG23 -0.01 -0.05 -0.26 -0.04 0.93 0.57 1d0iI1 ILE 76 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1d0iI1 VAL 77 H 0.01 0.68 0.31 -0.55 8.24 8.69 1d0iI1 VAL 77 HA -0.02 0.25 0.93 -0.75 4.13 4.54 1d0iI1 VAL 77 HB 0.05 -0.07 0.17 -0.04 2.12 2.22 1d0iI1 VAL 77 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 1d0iI1 VAL 77 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 1d0iI1 ILE 78 H -0.06 0.78 0.30 -0.55 8.25 8.72 1d0iI1 ILE 78 HA -0.04 0.28 1.11 -0.75 4.18 4.78 1d0iI1 ILE 78 HB -0.01 0.04 -0.18 -0.04 1.89 1.70 1d0iI1 ILE 78 HG12 -0.03 -0.14 -0.32 -0.04 1.49 0.97 1d0iI1 ILE 78 HG13 0.00 0.08 -0.19 -0.04 1.21 1.06 1d0iI1 ILE 78 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 1d0iI1 ILE 78 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.71 1d0iI1 ASN 79 H -0.05 0.69 0.31 -0.55 8.53 8.95 1d0iI1 ASN 79 HA -0.27 0.35 0.89 -0.75 4.76 4.98 1d0iI1 ASN 79 HB2 -0.26 0.03 0.15 -0.04 2.88 2.76 1d0iI1 ASN 79 HB3 0.04 -0.04 0.32 -0.04 2.79 3.07 1d0iI1 ASN 79 HD21 0.16 -0.13 0.08 -0.04 7.03 7.09 1d0iI1 ASN 79 HD22 0.19 0.05 0.01 -0.04 7.74 7.95 1d0iI1 PRO 80 HA 0.04 0.11 0.48 -0.51 4.44 4.56 1d0iI1 PRO 80 HB2 0.03 -0.10 -0.15 -0.04 2.28 2.02 1d0iI1 PRO 80 HB3 0.05 0.05 -0.05 -0.04 2.02 2.03 1d0iI1 PRO 80 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1d0iI1 PRO 80 HG3 -0.02 0.12 -0.10 -0.04 2.03 1.99 1d0iI1 PRO 80 HD2 -0.22 0.09 0.14 -0.04 3.68 3.65 1d0iI1 PRO 80 HD3 -0.21 0.40 -0.02 -0.04 3.65 3.78 1d0iI1 ALA 81 H -0.00 0.14 -0.27 -0.55 8.40 7.73 1d0iI1 ALA 81 HA 0.10 0.06 0.28 -0.75 4.34 4.03 1d0iI1 ALA 81 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 1d0iI1 ALA 82 H -0.08 0.21 0.23 -0.55 8.40 8.21 1d0iI1 ALA 82 HA 0.17 0.09 0.41 -0.75 4.34 4.26 1d0iI1 ALA 82 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1d0iI1 TYR 83 H -0.18 0.37 -0.14 -0.55 8.29 7.79 1d0iI1 TYR 83 HA 0.03 0.04 0.45 -0.75 4.56 4.32 1d0iI1 TYR 83 HB2 -0.01 0.16 0.11 -0.04 3.06 3.27 1d0iI1 TYR 83 HB3 -0.01 -0.09 0.14 -0.04 2.98 2.98 1d0iI1 TYR 83 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.13 1d0iI1 TYR 83 HE2 -0.03 0.01 -0.20 -0.04 6.85 6.58 1d0iI1 SER 84 H -0.06 0.48 -0.49 -0.55 8.46 7.84 1d0iI1 SER 84 HA 0.00 -0.05 0.43 -0.75 4.49 4.11 1d0iI1 SER 84 HB2 -0.86 0.13 -0.01 -0.04 3.95 3.16 1d0iI1 SER 84 HB3 -0.20 -0.03 -0.06 -0.04 3.93 3.60 1d0iI1 HIS 85 H -0.29 0.34 -0.20 -0.55 8.41 7.72 1d0iI1 HIS 85 HA 0.10 0.24 0.79 -0.75 4.63 5.01 1d0iI1 HIS 85 HB2 0.19 -0.04 0.10 -0.04 3.26 3.48 1d0iI1 HIS 85 HB3 0.19 0.15 0.22 -0.04 3.20 3.72 1d0iI1 HIS 85 HD2 0.13 -0.06 0.09 -0.04 6.97 7.09 1d0iI1 HIS 85 HE1 -0.16 0.13 -0.10 -0.04 7.75 7.57 1d0iI1 THR 86 H 0.24 0.11 -0.19 -0.55 8.28 7.90 1d0iI1 THR 86 HA 0.31 0.29 0.97 -0.75 4.39 5.20 1d0iI1 THR 86 HB 0.14 -0.01 0.09 -0.04 4.32 4.49 1d0iI1 THR 86 HG23 0.18 0.04 -0.12 -0.04 1.22 1.29 1d0iI1 SER 87 H 0.18 0.53 0.10 -0.55 8.46 8.73 1d0iI1 SER 87 HA -0.09 0.12 0.64 -0.75 4.49 4.40 1d0iI1 SER 87 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 1d0iI1 SER 87 HB3 0.02 0.14 0.22 -0.04 3.93 4.27 1d0iI1 VAL 88 H -0.28 0.37 0.27 -0.55 8.24 8.04 1d0iI1 VAL 88 HA -0.37 0.13 0.49 -0.75 4.13 3.62 1d0iI1 VAL 88 HB -0.20 -0.00 0.11 -0.04 2.12 1.99 1d0iI1 VAL 88 HG13 -0.13 0.02 -0.03 -0.04 0.97 0.79 1d0iI1 VAL 88 HG23 -0.69 0.05 0.01 -0.04 0.95 0.27 1d0iI1 ALA 89 H -0.13 0.08 -0.08 -0.55 8.40 7.72 1d0iI1 ALA 89 HA -0.07 0.16 0.38 -0.75 4.34 4.06 1d0iI1 ALA 89 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 1d0iI1 ILE 90 H -0.08 0.08 -0.38 -0.55 8.25 7.32 1d0iI1 ILE 90 HA -0.05 0.10 0.29 -0.75 4.18 3.77 1d0iI1 ILE 90 HB -0.02 0.05 0.04 -0.04 1.89 1.91 1d0iI1 ILE 90 HG12 -0.07 0.06 -0.13 -0.04 1.49 1.31 1d0iI1 ILE 90 HG13 -0.13 -0.09 -0.10 -0.04 1.21 0.85 1d0iI1 ILE 90 HG23 0.01 0.02 -0.21 -0.04 0.93 0.72 1d0iI1 ILE 90 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 1d0iI1 LEU 91 H -0.02 0.26 -0.21 -0.55 8.37 7.85 1d0iI1 LEU 91 HA 0.03 0.05 0.38 -0.75 4.35 4.06 1d0iI1 LEU 91 HB2 0.09 -0.05 -0.11 -0.04 1.64 1.53 1d0iI1 LEU 91 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 1d0iI1 LEU 91 HG 0.04 0.02 -0.29 -0.04 1.64 1.36 1d0iI1 LEU 91 HD13 0.06 0.05 -0.04 -0.04 0.93 0.95 1d0iI1 LEU 91 HD23 0.14 0.01 -0.02 -0.04 0.89 0.98 1d0iI1 ASP 92 H -0.02 0.56 -0.17 -0.55 8.40 8.22 1d0iI1 ASP 92 HA 0.01 0.06 0.31 -0.75 4.63 4.26 1d0iI1 ASP 92 HB2 -0.02 0.03 0.06 -0.04 2.71 2.75 1d0iI1 ASP 92 HB3 0.01 -0.00 -0.09 -0.04 2.70 2.57 1d0iI1 ALA 93 H 0.02 0.41 -0.21 -0.55 8.40 8.07 1d0iI1 ALA 93 HA 0.15 0.04 0.57 -0.75 4.34 4.34 1d0iI1 ALA 93 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1d0iI1 LEU 94 H 0.03 0.47 -0.17 -0.55 8.37 8.15 1d0iI1 LEU 94 HA 0.04 0.04 0.36 -0.75 4.35 4.04 1d0iI1 LEU 94 HB2 0.03 0.10 0.08 -0.04 1.64 1.80 1d0iI1 LEU 94 HB3 0.03 0.05 -0.05 -0.04 1.64 1.63 1d0iI1 LEU 94 HG 0.02 0.09 0.02 -0.04 1.64 1.73 1d0iI1 LEU 94 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.76 1d0iI1 LEU 94 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1d0iI1 ASN 95 H 0.03 0.36 -0.28 -0.55 8.53 8.09 1d0iI1 ASN 95 HA 0.02 0.12 0.50 -0.75 4.76 4.64 1d0iI1 ASN 95 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 1d0iI1 ASN 95 HB3 0.02 -0.06 0.01 -0.04 2.79 2.71 1d0iI1 ASN 95 HD21 0.04 -0.04 -0.13 -0.04 7.03 6.86 1d0iI1 ASN 95 HD22 0.02 -0.08 -0.13 -0.04 7.74 7.51 1d0iI1 THR 96 H 0.03 0.37 -0.45 -0.55 8.28 7.68 1d0iI1 THR 96 HA -0.00 0.02 0.47 -0.75 4.39 4.12 1d0iI1 THR 96 HB -0.06 -0.09 0.11 -0.04 4.32 4.25 1d0iI1 THR 96 HG23 -0.02 0.04 0.06 -0.04 1.22 1.27 1d0iI1 CYS 97 H 0.02 0.39 -0.54 -0.55 8.50 7.82 1d0iI1 CYS 97 HA 0.01 0.09 0.79 -0.75 4.58 4.72 1d0iI1 CYS 97 HB2 0.02 -0.01 -0.08 -0.04 2.97 2.85 1d0iI1 CYS 97 HB3 0.03 0.05 0.15 -0.04 2.97 3.16 1d0iI1 ASP 98 H 0.01 0.14 -0.03 -0.55 8.40 7.98 1d0iI1 ASP 98 HA 0.01 0.13 0.26 -0.75 4.63 4.28 1d0iI1 ASP 98 HB2 0.01 -0.06 0.10 -0.04 2.71 2.72 1d0iI1 ASP 98 HB3 0.01 0.03 -0.21 -0.04 2.70 2.49 1d0iI1 GLY 99 H 0.01 -0.00 -0.10 -0.55 8.43 7.80 1d0iI1 GLY 99 HA2 0.01 0.10 0.57 -0.51 4.01 4.18 1d0iI1 GLY 99 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 1d0iI1 LEU 100 H 0.02 0.12 -0.30 -0.55 8.37 7.67 1d0iI1 LEU 100 HA 0.02 0.14 0.20 -0.75 4.35 3.96 1d0iI1 LEU 100 HB2 0.03 -0.07 0.03 -0.04 1.64 1.58 1d0iI1 LEU 100 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 1d0iI1 LEU 100 HG 0.03 0.05 -0.26 -0.04 1.64 1.42 1d0iI1 LEU 100 HD13 0.05 0.02 -0.22 -0.04 0.93 0.73 1d0iI1 LEU 100 HD23 0.04 -0.05 -0.19 -0.04 0.89 0.65 1d0iI1 PRO 101 HA 0.01 0.03 0.60 -0.51 4.44 4.57 1d0iI1 PRO 101 HB2 0.01 -0.13 0.06 -0.04 2.28 2.18 1d0iI1 PRO 101 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1d0iI1 PRO 101 HG2 0.01 0.15 0.22 -0.04 2.03 2.37 1d0iI1 PRO 101 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1d0iI1 PRO 101 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 1d0iI1 PRO 101 HD3 0.02 0.23 0.25 -0.04 3.65 4.10 1d0iI1 VAL 102 H 0.01 0.19 0.30 -0.55 8.24 8.19 1d0iI1 VAL 102 HA 0.01 0.26 1.03 -0.75 4.13 4.67 1d0iI1 VAL 102 HB 0.01 0.02 0.13 -0.04 2.12 2.25 1d0iI1 VAL 102 HG13 0.00 -0.06 -0.25 -0.04 0.97 0.63 1d0iI1 VAL 102 HG23 0.02 0.07 -0.20 -0.04 0.95 0.80 1d0iI1 VAL 103 H -0.01 0.70 0.40 -0.55 8.24 8.79 1d0iI1 VAL 103 HA -0.00 0.18 1.07 -0.75 4.13 4.62 1d0iI1 VAL 103 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1d0iI1 VAL 103 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1d0iI1 VAL 103 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 1d0iI1 GLU 104 H -0.02 0.66 0.36 -0.55 8.60 9.06 1d0iI1 GLU 104 HA -0.10 0.30 0.95 -0.75 4.29 4.68 1d0iI1 GLU 104 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 1d0iI1 GLU 104 HB3 -0.00 0.03 0.23 -0.04 1.99 2.20 1d0iI1 GLU 104 HG2 -0.20 -0.02 -0.12 -0.04 2.34 1.95 1d0iI1 GLU 104 HG3 -0.11 -0.01 0.06 -0.04 2.34 2.24 1d0iI1 VAL 105 H -0.27 0.63 0.43 -0.55 8.24 8.48 1d0iI1 VAL 105 HA -0.16 0.32 1.03 -0.75 4.13 4.58 1d0iI1 VAL 105 HB -0.49 -0.05 -0.09 -0.04 2.12 1.45 1d0iI1 VAL 105 HG13 -0.47 -0.05 -0.44 -0.04 0.97 -0.02 1d0iI1 VAL 105 HG23 -0.20 0.02 -0.29 -0.04 0.95 0.45 1d0iI1 HIS 106 H -0.04 0.73 0.33 -0.55 8.41 8.90 1d0iI1 HIS 106 HA -0.01 0.10 1.07 -0.75 4.63 5.04 1d0iI1 HIS 106 HB2 -0.02 -0.02 0.22 -0.04 3.26 3.40 1d0iI1 HIS 106 HB3 -0.01 -0.04 0.07 -0.04 3.20 3.18 1d0iI1 HIS 106 HD2 -0.02 0.08 -0.19 -0.04 6.97 6.80 1d0iI1 HIS 106 HE1 -0.10 -0.04 -0.03 -0.04 7.75 7.53 1d0iI1 ILE 107 H 0.14 0.12 0.13 -0.55 8.25 8.09 1d0iI1 ILE 107 HA 0.06 0.15 0.37 -0.75 4.18 4.01 1d0iI1 ILE 107 HB 0.25 -0.04 0.07 -0.04 1.89 2.13 1d0iI1 ILE 107 HG12 0.30 0.02 -0.23 -0.04 1.49 1.54 1d0iI1 ILE 107 HG13 0.22 -0.05 -0.05 -0.04 1.21 1.29 1d0iI1 ILE 107 HG23 0.10 0.02 -0.13 -0.04 0.93 0.88 1d0iI1 ILE 107 HD13 0.34 0.02 -0.03 -0.04 0.88 1.17 1d0iI1 SER 108 H -0.04 0.00 -0.04 -0.55 8.46 7.83 1d0iI1 SER 108 HA -0.17 0.29 0.68 -0.75 4.49 4.54 1d0iI1 SER 108 HB2 -0.21 0.07 -0.08 -0.04 3.95 3.69 1d0iI1 SER 108 HB3 -0.60 0.01 -0.05 -0.04 3.93 3.25 1d0iI1 ASN 109 H -0.08 0.25 0.08 -0.55 8.53 8.24 1d0iI1 ASN 109 HA -0.02 0.10 0.58 -0.75 4.76 4.68 1d0iI1 ASN 109 HB2 -0.00 0.12 0.08 -0.04 2.88 3.04 1d0iI1 ASN 109 HB3 -0.03 0.02 0.18 -0.04 2.79 2.92 1d0iI1 ASN 109 HD21 0.03 0.05 -0.07 -0.04 7.03 7.00 1d0iI1 ASN 109 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1d0iI1 ILE 110 H -0.18 0.28 0.03 -0.55 8.25 7.83 1d0iI1 ILE 110 HA -0.16 -0.01 0.20 -0.75 4.18 3.46 1d0iI1 ILE 110 HB -0.24 0.28 -0.06 -0.04 1.89 1.83 1d0iI1 ILE 110 HG12 -0.43 -0.09 0.05 -0.04 1.49 0.98 1d0iI1 ILE 110 HG13 -1.02 0.01 -0.12 -0.04 1.21 0.04 1d0iI1 ILE 110 HG23 -0.22 -0.01 -0.04 -0.04 0.93 0.61 1d0iI1 ILE 110 HD13 -0.45 0.06 -0.11 -0.04 0.88 0.34 1d0iI1 HIS 111 H -0.48 0.04 -0.34 -0.55 8.41 7.08 1d0iI1 HIS 111 HA -0.54 0.17 0.50 -0.75 4.63 4.00 1d0iI1 HIS 111 HB2 -0.14 -0.01 -0.06 -0.04 3.26 3.02 1d0iI1 HIS 111 HB3 -0.26 0.05 0.09 -0.04 3.20 3.04 1d0iI1 HIS 111 HD2 -0.07 -0.04 -0.04 -0.04 6.97 6.78 1d0iI1 HIS 111 HE1 -0.05 0.11 0.01 -0.04 7.75 7.77 1d0iI1 GLN 112 H -0.08 0.47 -0.40 -0.55 8.47 7.91 1d0iI1 GLN 112 HA -0.02 0.16 0.77 -0.75 4.36 4.52 1d0iI1 GLN 112 HB2 -0.04 0.08 0.02 -0.04 2.15 2.16 1d0iI1 GLN 112 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 1d0iI1 GLN 112 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.34 1d0iI1 GLN 112 HG3 -0.01 -0.11 -0.20 -0.04 2.39 2.03 1d0iI1 GLN 112 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1d0iI1 GLN 112 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1d0iI1 ARG 113 H -0.01 0.31 -0.33 -0.55 8.46 7.87 1d0iI1 ARG 113 HA -0.04 0.15 0.79 -0.75 4.34 4.48 1d0iI1 ARG 113 HB2 -0.12 0.16 0.07 -0.04 1.90 1.97 1d0iI1 ARG 113 HB3 -0.13 -0.18 0.16 -0.04 1.80 1.60 1d0iI1 ARG 113 HG2 -0.06 0.03 -0.11 -0.04 1.67 1.49 1d0iI1 ARG 113 HG3 -0.07 0.07 -0.24 -0.04 1.67 1.38 1d0iI1 ARG 113 HD2 -0.10 -0.09 -0.19 -0.04 3.22 2.80 1d0iI1 ARG 113 HD3 -0.09 -0.01 -0.17 -0.04 3.22 2.91 1d0iI1 GLU 114 H -0.26 0.03 0.10 -0.55 8.60 7.91 1d0iI1 GLU 114 HA -0.18 0.17 0.28 -0.75 4.29 3.81 1d0iI1 GLU 114 HB2 -1.08 -0.13 -0.03 -0.04 2.09 0.81 1d0iI1 GLU 114 HB3 -0.21 0.05 0.07 -0.04 1.99 1.86 1d0iI1 GLU 114 HG2 0.02 0.00 0.03 -0.04 2.34 2.36 1d0iI1 GLU 114 HG3 -0.11 0.00 0.05 -0.04 2.34 2.24 1d0iI1 PRO 115 HA -1.41 0.14 0.22 -0.51 4.44 2.88 1d0iI1 PRO 115 HB2 -0.13 0.00 0.11 -0.04 2.28 2.21 1d0iI1 PRO 115 HB3 -0.20 0.06 0.11 -0.04 2.02 1.95 1d0iI1 PRO 115 HG2 -0.08 0.04 0.09 -0.04 2.03 2.04 1d0iI1 PRO 115 HG3 -0.15 0.12 0.08 -0.04 2.03 2.04 1d0iI1 PRO 115 HD2 -0.11 0.06 0.20 -0.04 3.68 3.78 1d0iI1 PRO 115 HD3 -0.14 0.18 0.22 -0.04 3.65 3.86 1d0iI1 PHE 116 H -0.22 0.07 -0.20 -0.55 8.34 7.44 1d0iI1 PHE 116 HA -0.12 0.11 0.33 -0.75 4.62 4.18 1d0iI1 PHE 116 HB2 -0.07 0.05 0.11 -0.04 3.15 3.20 1d0iI1 PHE 116 HB3 -0.09 -0.00 0.08 -0.04 3.06 3.01 1d0iI1 PHE 116 HD2 -0.13 0.02 -0.13 -0.04 7.28 6.99 1d0iI1 PHE 116 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 1d0iI1 PHE 116 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.21 1d0iI1 ARG 117 H -0.82 0.53 -0.32 -0.55 8.46 7.30 1d0iI1 ARG 117 HA -1.29 0.10 0.67 -0.75 4.34 3.06 1d0iI1 ARG 117 HB2 -0.38 0.22 -0.06 -0.04 1.90 1.64 1d0iI1 ARG 117 HB3 -0.35 -0.10 0.04 -0.04 1.80 1.35 1d0iI1 ARG 117 HG2 -0.56 0.00 -0.04 -0.04 1.67 1.03 1d0iI1 ARG 117 HG3 -1.25 -0.06 -0.03 -0.04 1.67 0.29 1d0iI1 ARG 117 HD2 -0.23 -0.02 0.01 -0.04 3.22 2.94 1d0iI1 ARG 117 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.03 1d0iI1 HIS 118 H -0.22 0.42 -0.30 -0.55 8.41 7.76 1d0iI1 HIS 118 HA -0.19 0.00 0.28 -0.75 4.63 3.97 1d0iI1 HIS 118 HB2 -0.01 0.10 0.07 -0.04 3.26 3.38 1d0iI1 HIS 118 HB3 0.05 -0.06 -0.01 -0.04 3.20 3.14 1d0iI1 HIS 118 HD2 -0.21 0.02 -0.34 -0.04 6.97 6.40 1d0iI1 HIS 118 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.58 1d0iI1 HIS 119 H 0.13 0.19 -0.30 -0.55 8.41 7.88 1d0iI1 HIS 119 HA 0.04 0.14 0.74 -0.75 4.63 4.80 1d0iI1 HIS 119 HB2 -0.02 0.00 -0.04 -0.04 3.26 3.17 1d0iI1 HIS 119 HB3 -0.02 0.05 0.01 -0.04 3.20 3.20 1d0iI1 HIS 119 HD2 -0.36 0.07 -0.17 -0.04 6.97 6.46 1d0iI1 HIS 119 HE1 -0.19 0.03 -0.15 -0.04 7.75 7.39 1d0iI1 SER 120 H -0.35 0.24 0.10 -0.55 8.46 7.91 1d0iI1 SER 120 HA -0.21 0.34 0.79 -0.75 4.49 4.66 1d0iI1 SER 120 HB2 -0.08 0.07 -0.18 -0.04 3.95 3.72 1d0iI1 SER 120 HB3 -0.07 0.05 0.03 -0.04 3.93 3.90 1d0iI1 TYR 121 H -0.11 0.63 0.22 -0.55 8.29 8.47 1d0iI1 TYR 121 HA -0.08 0.11 0.39 -0.75 4.56 4.22 1d0iI1 TYR 121 HB2 0.00 0.03 -0.00 -0.04 3.06 3.05 1d0iI1 TYR 121 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.85 1d0iI1 TYR 121 HD2 0.11 -0.01 -0.26 -0.04 7.15 6.96 1d0iI1 TYR 121 HE2 0.14 0.10 -0.10 -0.04 6.85 6.95 1d0iI1 VAL 122 H 0.05 0.10 -0.09 -0.55 8.24 7.75 1d0iI1 VAL 122 HA 0.06 0.11 0.48 -0.75 4.13 4.02 1d0iI1 VAL 122 HB 0.04 -0.05 0.02 -0.04 2.12 2.09 1d0iI1 VAL 122 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 1d0iI1 VAL 122 HG23 0.04 0.00 -0.07 -0.04 0.95 0.89 1d0iI1 SER 123 H -0.01 0.12 -0.39 -0.55 8.46 7.63 1d0iI1 SER 123 HA 0.03 0.06 0.32 -0.75 4.49 4.14 1d0iI1 SER 123 HB2 -0.02 0.13 0.06 -0.04 3.95 4.08 1d0iI1 SER 123 HB3 0.03 0.07 0.02 -0.04 3.93 4.00 1d0iI1 GLN 124 H 0.03 0.23 -0.35 -0.55 8.47 7.83 1d0iI1 GLN 124 HA 0.04 0.13 0.44 -0.75 4.36 4.21 1d0iI1 GLN 124 HB2 0.06 0.01 0.12 -0.04 2.15 2.29 1d0iI1 GLN 124 HB3 0.07 -0.07 0.06 -0.04 2.02 2.03 1d0iI1 GLN 124 HG2 0.10 0.24 0.10 -0.04 2.40 2.80 1d0iI1 GLN 124 HG3 0.08 0.02 -0.14 -0.04 2.39 2.31 1d0iI1 GLN 124 HE21 0.10 -0.05 -0.03 -0.04 6.97 6.95 1d0iI1 GLN 124 HE22 0.08 0.05 -0.05 -0.04 7.69 7.72 1d0iI1 ARG 125 H 0.04 0.24 -0.26 -0.55 8.46 7.93 1d0iI1 ARG 125 HA 0.03 0.20 0.88 -0.75 4.34 4.69 1d0iI1 ARG 125 HB2 0.04 -0.05 -0.07 -0.04 1.90 1.77 1d0iI1 ARG 125 HB3 0.04 -0.08 0.05 -0.04 1.80 1.77 1d0iI1 ARG 125 HG2 0.03 -0.10 -0.32 -0.04 1.67 1.23 1d0iI1 ARG 125 HG3 0.02 -0.02 -0.42 -0.04 1.67 1.21 1d0iI1 ARG 125 HD2 0.02 0.03 0.06 -0.04 3.22 3.29 1d0iI1 ARG 125 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.07 1d0iI1 ALA 126 H 0.02 0.30 0.07 -0.55 8.40 8.25 1d0iI1 ALA 126 HA 0.01 -0.01 0.22 -0.75 4.34 3.80 1d0iI1 ALA 126 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 1d0iI1 ASP 127 H 0.01 0.55 0.41 -0.55 8.40 8.82 1d0iI1 ASP 127 HA 0.01 0.10 0.53 -0.75 4.63 4.51 1d0iI1 ASP 127 HB2 0.01 -0.01 0.30 -0.04 2.71 2.96 1d0iI1 ASP 127 HB3 0.00 -0.04 0.15 -0.04 2.70 2.78 1d0iI1 GLY 128 H 0.01 0.19 0.19 -0.55 8.43 8.27 1d0iI1 GLY 128 HA2 0.01 0.20 0.75 -0.51 4.01 4.46 1d0iI1 GLY 128 HA3 0.01 -0.02 0.18 -0.51 4.01 3.67 1d0iI1 VAL 129 H 0.02 0.30 0.12 -0.55 8.24 8.13 1d0iI1 VAL 129 HA 0.02 0.21 1.03 -0.75 4.13 4.63 1d0iI1 VAL 129 HB 0.05 0.00 0.12 -0.04 2.12 2.25 1d0iI1 VAL 129 HG13 0.12 -0.04 -0.14 -0.04 0.97 0.87 1d0iI1 VAL 129 HG23 0.04 0.02 -0.18 -0.04 0.95 0.78 1d0iI1 VAL 130 H 0.02 0.82 0.35 -0.55 8.24 8.87 1d0iI1 VAL 130 HA 0.07 0.17 0.86 -0.75 4.13 4.47 1d0iI1 VAL 130 HB 0.03 0.01 0.20 -0.04 2.12 2.32 1d0iI1 VAL 130 HG13 0.18 -0.02 -0.09 -0.04 0.97 1.00 1d0iI1 VAL 130 HG23 0.09 0.01 -0.15 -0.04 0.95 0.87 1d0iI1 ALA 131 H 0.09 0.31 0.13 -0.55 8.40 8.38 1d0iI1 ALA 131 HA 0.11 0.27 1.04 -0.75 4.34 5.01 1d0iI1 ALA 131 HB3 0.11 -0.01 -0.00 -0.04 1.41 1.47 1d0iI1 GLY 132 H 0.05 0.46 -0.21 -0.55 8.43 8.18 1d0iI1 GLY 132 HA2 -0.00 0.04 0.00 -0.51 4.01 3.54 1d0iI1 GLY 132 HA3 0.02 0.02 0.26 -0.51 4.01 3.81 1d0iI1 CYS 133 H 0.05 0.13 -0.30 -0.55 8.50 7.83 1d0iI1 CYS 133 HA 0.07 0.20 0.61 -0.75 4.58 4.70 1d0iI1 CYS 133 HB2 0.10 -0.04 -0.08 -0.04 2.97 2.91 1d0iI1 CYS 133 HB3 0.08 -0.06 0.02 -0.04 2.97 2.97 1d0iI1 GLY 134 H 0.01 0.30 -0.24 -0.55 8.43 7.95 1d0iI1 GLY 134 HA2 0.02 0.19 0.34 -0.51 4.01 4.05 1d0iI1 GLY 134 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 1d0iI1 VAL 135 H 0.04 0.21 0.15 -0.55 8.24 8.09 1d0iI1 VAL 135 HA 0.25 0.06 0.27 -0.75 4.13 3.97 1d0iI1 VAL 135 HB 0.02 -0.00 0.07 -0.04 2.12 2.17 1d0iI1 VAL 135 HG13 0.08 0.01 -0.01 -0.04 0.97 1.01 1d0iI1 VAL 135 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 1d0iI1 GLN 136 H -0.05 0.17 -0.20 -0.55 8.47 7.85 1d0iI1 GLN 136 HA -0.17 0.02 0.32 -0.75 4.36 3.77 1d0iI1 GLN 136 HB2 -0.14 -0.04 0.11 -0.04 2.15 2.04 1d0iI1 GLN 136 HB3 -0.28 0.30 0.08 -0.04 2.02 2.08 1d0iI1 GLN 136 HG2 -1.28 -0.04 -0.05 -0.04 2.40 0.98 1d0iI1 GLN 136 HG3 -0.29 -0.03 0.06 -0.04 2.39 2.09 1d0iI1 GLN 136 HE21 0.15 0.03 -0.01 -0.04 6.97 7.09 1d0iI1 GLN 136 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.73 1d0iI1 GLY 137 H -0.10 0.47 -0.62 -0.55 8.43 7.64 1d0iI1 GLY 137 HA2 -0.12 0.03 0.26 -0.51 4.01 3.67 1d0iI1 GLY 137 HA3 -0.05 0.06 0.07 -0.51 4.01 3.57 1d0iI1 TYR 138 H 0.20 0.45 -0.34 -0.55 8.29 8.06 1d0iI1 TYR 138 HA 0.02 0.04 0.49 -0.75 4.56 4.35 1d0iI1 TYR 138 HB2 0.00 0.22 0.08 -0.04 3.06 3.32 1d0iI1 TYR 138 HB3 0.05 0.00 -0.10 -0.04 2.98 2.89 1d0iI1 TYR 138 HD2 0.04 0.06 -0.04 -0.04 7.15 7.17 1d0iI1 TYR 138 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 1d0iI1 VAL 139 H -0.00 0.29 -0.18 -0.55 8.24 7.80 1d0iI1 VAL 139 HA 0.08 0.05 0.37 -0.75 4.13 3.87 1d0iI1 VAL 139 HB -0.18 0.18 0.18 -0.04 2.12 2.26 1d0iI1 VAL 139 HG13 0.09 0.00 -0.08 -0.04 0.97 0.94 1d0iI1 VAL 139 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1d0iI1 PHE 140 H -0.13 0.38 -0.16 -0.55 8.34 7.88 1d0iI1 PHE 140 HA 0.02 0.04 0.29 -0.75 4.62 4.22 1d0iI1 PHE 140 HB2 0.01 0.11 0.09 -0.04 3.15 3.31 1d0iI1 PHE 140 HB3 0.01 0.00 -0.02 -0.04 3.06 3.01 1d0iI1 PHE 140 HD2 0.02 -0.03 -0.09 -0.04 7.28 7.15 1d0iI1 PHE 140 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 1d0iI1 PHE 140 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1d0iI1 GLY 141 H 0.10 0.48 -0.26 -0.55 8.43 8.20 1d0iI1 GLY 141 HA2 0.05 0.00 0.37 -0.51 4.01 3.92 1d0iI1 GLY 141 HA3 0.03 0.02 0.21 -0.51 4.01 3.76 1d0iI1 VAL 142 H 0.09 0.60 -0.11 -0.55 8.24 8.27 1d0iI1 VAL 142 HA 0.04 0.02 0.47 -0.75 4.13 3.91 1d0iI1 VAL 142 HB 0.09 0.08 0.07 -0.04 2.12 2.32 1d0iI1 VAL 142 HG13 0.07 -0.00 -0.29 -0.04 0.97 0.70 1d0iI1 VAL 142 HG23 0.10 0.02 -0.02 -0.04 0.95 1.01 1d0iI1 GLU 143 H 0.08 0.60 -0.22 -0.55 8.60 8.51 1d0iI1 GLU 143 HA -0.13 0.04 0.32 -0.75 4.29 3.77 1d0iI1 GLU 143 HB2 0.10 0.06 0.10 -0.04 2.09 2.31 1d0iI1 GLU 143 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1d0iI1 GLU 143 HG2 0.15 0.27 -0.00 -0.04 2.34 2.71 1d0iI1 GLU 143 HG3 0.17 0.00 -0.06 -0.04 2.34 2.41 1d0iI1 ARG 144 H 0.03 0.48 -0.21 -0.55 8.46 8.21 1d0iI1 ARG 144 HA -0.02 0.03 0.40 -0.75 4.34 4.00 1d0iI1 ARG 144 HB2 0.01 0.01 0.06 -0.04 1.90 1.95 1d0iI1 ARG 144 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 1d0iI1 ARG 144 HG2 -0.00 0.00 -0.04 -0.04 1.67 1.58 1d0iI1 ARG 144 HG3 -0.00 0.00 -0.11 -0.04 1.67 1.52 1d0iI1 ARG 144 HD2 -0.02 -0.01 0.11 -0.04 3.22 3.26 1d0iI1 ARG 144 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1d0iI1 ILE 145 H 0.00 0.59 -0.12 -0.55 8.25 8.17 1d0iI1 ILE 145 HA -0.00 0.01 0.34 -0.75 4.18 3.77 1d0iI1 ILE 145 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1d0iI1 ILE 145 HG12 0.01 0.20 0.00 -0.04 1.49 1.67 1d0iI1 ILE 145 HG13 0.02 -0.11 -0.22 -0.04 1.21 0.86 1d0iI1 ILE 145 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 1d0iI1 ILE 145 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 1d0iI1 ALA 146 H -0.09 0.70 -0.13 -0.55 8.40 8.34 1d0iI1 ALA 146 HA -0.07 -0.03 0.37 -0.75 4.34 3.86 1d0iI1 ALA 146 HB3 -0.39 0.02 0.09 -0.04 1.41 1.09 1d0iI1 ALA 147 H -0.09 0.51 -0.15 -0.55 8.40 8.12 1d0iI1 ALA 147 HA -0.03 -0.01 0.44 -0.75 4.34 3.98 1d0iI1 ALA 147 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.44 1d0iI1 LEU 148 H -0.02 0.58 -0.03 -0.55 8.37 8.35 1d0iI1 LEU 148 HA -0.00 0.05 0.69 -0.75 4.35 4.33 1d0iI1 LEU 148 HB2 -0.01 0.06 0.19 -0.04 1.64 1.85 1d0iI1 LEU 148 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1d0iI1 LEU 148 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1d0iI1 LEU 148 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1d0iI1 LEU 148 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 1d0iI1 ALA 149 H -0.01 0.73 0.08 -0.55 8.40 8.65 1d0iI1 ALA 149 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1d0iI1 ALA 149 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1d0iI1 GLY 150 H -0.01 0.34 -0.46 -0.55 8.43 7.75 1d0iI1 GLY 150 HA2 0.01 -0.06 0.21 -0.51 4.01 3.66 1d0iI1 GLY 150 HA3 0.01 0.08 0.17 -0.51 4.01 3.76