============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 3 1.000 26.246 8.530 35.540 -99.200 -91.000 TYR 9 0.840 13.196 8.178 20.531 -99.200 -91.000 PHE 16 1.000 8.503 7.405 19.360 -99.200 -91.000 PHE 39 1.000 -14.240 14.391 26.860 -99.200 -91.000 PHE 43 1.000 -1.796 5.605 28.996 -99.200 -91.000 PHE 47 1.000 9.157 -0.829 27.422 -99.200 -91.000 PHE 54 1.000 5.533 -4.238 30.826 -99.200 -91.000 HIS 55 0.900 -0.605 -4.367 25.372 -99.200 -91.000 PHE 56 1.000 1.752 0.389 32.301 -99.200 -91.000 PHE 60 1.000 -8.103 6.417 32.114 -99.200 -91.000 TYR 65 0.840 -9.175 -3.563 33.399 -99.200 -91.000 TRP 76 1.040 -2.835 -9.888 22.706 -99.200 -91.000 TRP6 76 1.020 -1.125 -8.428 23.431 -99.200 -91.000 PHE 87 1.000 -0.880 6.027 33.947 -99.200 -91.000 PHE 93 1.000 1.364 9.802 31.290 -99.200 -91.000 PHE 97 1.000 6.891 1.465 31.289 -99.200 -91.000 PHE 104 1.000 10.148 -4.897 31.123 -99.200 -91.000 PHE 112 1.000 5.536 -1.747 42.809 -99.200 -91.000 PHE 113 1.000 -0.381 0.569 38.421 -99.200 -91.000 TYR 116 0.840 4.329 -8.817 32.223 -99.200 -91.000 HIS 118 0.900 12.292 -8.885 32.489 -99.200 -91.000 TYR 122 0.840 17.367 -7.582 30.494 -99.200 -91.000 HIS 123 0.900 19.239 -10.074 28.210 -99.200 -91.000 PHE 138 1.000 10.607 14.194 29.855 -99.200 -91.000 PHE 141 1.000 15.103 5.604 25.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d6pA1 ALA 2 HA -0.18 -0.08 0.19 -0.75 4.34 3.51 2d6pA1 ALA 2 HB3 -0.18 -0.01 0.01 -0.04 1.41 1.19 2d6pA1 LEU 3 H -0.24 0.12 0.05 -0.55 8.37 7.75 2d6pA1 LEU 3 HA -0.29 0.09 0.54 -0.75 4.35 3.95 2d6pA1 LEU 3 HB2 -0.10 -0.02 0.01 -0.04 1.64 1.49 2d6pA1 LEU 3 HB3 -0.06 -0.01 -0.17 -0.04 1.64 1.36 2d6pA1 LEU 3 HG -0.09 0.02 -0.17 -0.04 1.64 1.36 2d6pA1 LEU 3 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.78 2d6pA1 LEU 3 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2d6pA1 PHE 4 H -0.07 0.33 0.01 -0.55 8.34 8.06 2d6pA1 PHE 4 HA 0.01 0.16 0.90 -0.75 4.62 4.94 2d6pA1 PHE 4 HB2 0.02 0.09 0.02 -0.04 3.15 3.24 2d6pA1 PHE 4 HB3 0.01 0.01 0.06 -0.04 3.06 3.11 2d6pA1 PHE 4 HD2 0.01 0.13 0.04 -0.04 7.28 7.42 2d6pA1 PHE 4 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 2d6pA1 PHE 4 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 2d6pA1 SER 5 H 0.15 0.16 0.15 -0.55 8.46 8.38 2d6pA1 SER 5 HA 0.12 0.24 1.12 -0.75 4.49 5.22 2d6pA1 SER 5 HB2 0.09 0.21 0.12 -0.04 3.95 4.33 2d6pA1 SER 5 HB3 0.06 -0.08 0.08 -0.04 3.93 3.95 2d6pA1 ALA 6 H 0.11 0.13 0.16 -0.55 8.40 8.25 2d6pA1 ALA 6 HA 0.04 0.15 0.80 -0.75 4.34 4.57 2d6pA1 ALA 6 HB3 0.05 -0.00 0.05 -0.04 1.41 1.46 2d6pA1 GLN 7 H 0.07 0.06 0.14 -0.55 8.47 8.19 2d6pA1 GLN 7 HA -0.03 0.11 0.73 -0.75 4.36 4.41 2d6pA1 GLN 7 HB2 -0.15 -0.03 0.07 -0.04 2.15 1.99 2d6pA1 GLN 7 HB3 -0.13 -0.02 0.09 -0.04 2.02 1.92 2d6pA1 GLN 7 HG2 -0.18 0.31 -0.00 -0.04 2.40 2.49 2d6pA1 GLN 7 HG3 -0.15 -0.06 0.09 -0.04 2.39 2.23 2d6pA1 GLN 7 HE21 -0.23 0.22 0.11 -0.04 6.97 7.02 2d6pA1 GLN 7 HE22 -0.39 0.08 0.02 -0.04 7.69 7.36 2d6pA1 SER 8 H -0.03 0.08 0.16 -0.55 8.46 8.12 2d6pA1 SER 8 HA 0.01 0.09 0.55 -0.75 4.49 4.37 2d6pA1 SER 8 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.94 2d6pA1 SER 8 HB3 -0.03 0.08 0.10 -0.04 3.93 4.04 2d6pA1 PRO 9 HA 0.06 0.17 0.61 -0.51 4.44 4.77 2d6pA1 PRO 9 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 2d6pA1 PRO 9 HB3 -0.03 -0.05 0.12 -0.04 2.02 2.02 2d6pA1 PRO 9 HG2 -0.05 0.01 0.01 -0.04 2.03 1.96 2d6pA1 PRO 9 HG3 -0.10 0.01 0.06 -0.04 2.03 1.96 2d6pA1 PRO 9 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 2d6pA1 PRO 9 HD3 -0.01 0.14 0.24 -0.04 3.65 3.98 2d6pA1 TYR 10 H 0.12 0.34 0.29 -0.55 8.29 8.50 2d6pA1 TYR 10 HA 0.05 0.14 0.84 -0.75 4.56 4.83 2d6pA1 TYR 10 HB2 -0.11 -0.07 0.15 -0.04 3.06 2.99 2d6pA1 TYR 10 HB3 -0.24 0.02 -0.04 -0.04 2.98 2.68 2d6pA1 TYR 10 HD2 0.26 -0.02 0.01 -0.04 7.15 7.36 2d6pA1 TYR 10 HE2 0.36 0.00 -0.04 -0.04 6.85 7.13 2d6pA1 ILE 11 H 0.09 0.21 0.07 -0.55 8.25 8.07 2d6pA1 ILE 11 HA 0.09 0.16 0.93 -0.75 4.18 4.60 2d6pA1 ILE 11 HB 0.03 -0.01 0.08 -0.04 1.89 1.96 2d6pA1 ILE 11 HG12 0.03 0.05 -0.15 -0.04 1.49 1.37 2d6pA1 ILE 11 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.15 2d6pA1 ILE 11 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 2d6pA1 ILE 11 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 2d6pA1 ASN 12 H 0.03 0.62 0.10 -0.55 8.53 8.73 2d6pA1 ASN 12 HA -0.04 0.30 0.38 -0.75 4.76 4.64 2d6pA1 ASN 12 HB2 0.00 0.02 -0.09 -0.04 2.88 2.77 2d6pA1 ASN 12 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 2d6pA1 ASN 12 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 2d6pA1 ASN 12 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.63 2d6pA1 PRO 13 HA -0.09 0.08 0.35 -0.51 4.44 4.27 2d6pA1 PRO 13 HB2 -0.64 0.05 -0.19 -0.04 2.28 1.46 2d6pA1 PRO 13 HB3 -0.83 -0.00 -0.12 -0.04 2.02 1.03 2d6pA1 PRO 13 HG2 -0.25 -0.04 -0.13 -0.04 2.03 1.57 2d6pA1 PRO 13 HG3 -0.47 0.01 -0.19 -0.04 2.03 1.34 2d6pA1 PRO 13 HD2 -0.12 0.11 -0.20 -0.04 3.68 3.43 2d6pA1 PRO 13 HD3 -0.12 0.10 -0.50 -0.04 3.65 3.09 2d6pA1 ILE 14 H 0.04 0.11 0.14 -0.55 8.25 7.99 2d6pA1 ILE 14 HA 0.01 0.07 0.65 -0.75 4.18 4.16 2d6pA1 ILE 14 HB 0.06 0.00 0.09 -0.04 1.89 2.00 2d6pA1 ILE 14 HG12 0.02 0.00 0.03 -0.04 1.49 1.50 2d6pA1 ILE 14 HG13 0.02 0.03 0.08 -0.04 1.21 1.30 2d6pA1 ILE 14 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 2d6pA1 ILE 14 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 2d6pA1 ILE 15 H 0.01 0.14 0.16 -0.55 8.25 8.01 2d6pA1 ILE 15 HA 0.08 0.01 0.54 -0.75 4.18 4.06 2d6pA1 ILE 15 HB 0.01 0.01 0.19 -0.04 1.89 2.06 2d6pA1 ILE 15 HG12 -0.02 -0.00 0.09 -0.04 1.49 1.52 2d6pA1 ILE 15 HG13 -0.02 0.21 -0.04 -0.04 1.21 1.31 2d6pA1 ILE 15 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 2d6pA1 ILE 15 HD13 0.01 -0.02 -0.26 -0.04 0.88 0.56 2d6pA1 PRO 16 HA 0.06 0.10 0.59 -0.51 4.44 4.68 2d6pA1 PRO 16 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 2d6pA1 PRO 16 HB3 0.02 -0.10 0.16 -0.04 2.02 2.07 2d6pA1 PRO 16 HG2 0.01 0.03 0.11 -0.04 2.03 2.15 2d6pA1 PRO 16 HG3 0.01 -0.02 0.11 -0.04 2.03 2.09 2d6pA1 PRO 16 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 2d6pA1 PRO 16 HD3 0.02 0.05 0.37 -0.04 3.65 4.05 2d6pA1 PHE 17 H 0.14 0.65 0.40 -0.55 8.34 8.97 2d6pA1 PHE 17 HA -0.05 0.23 1.01 -0.75 4.62 5.05 2d6pA1 PHE 17 HB2 -0.05 0.15 -0.22 -0.04 3.15 2.99 2d6pA1 PHE 17 HB3 -0.06 -0.10 0.05 -0.04 3.06 2.91 2d6pA1 PHE 17 HD2 -0.10 -0.03 -0.11 -0.04 7.28 7.01 2d6pA1 PHE 17 HE2 -0.28 -0.00 -0.11 -0.04 7.38 6.95 2d6pA1 PHE 17 HZ -1.76 0.00 -0.10 -0.04 7.32 5.42 2d6pA1 THR 18 H -0.71 0.30 0.20 -0.55 8.28 7.52 2d6pA1 THR 18 HA -0.53 0.21 0.84 -0.75 4.39 4.16 2d6pA1 THR 18 HB -0.26 -0.02 0.10 -0.04 4.32 4.10 2d6pA1 THR 18 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.92 2d6pA1 GLY 19 H -0.51 0.63 0.28 -0.55 8.43 8.27 2d6pA1 GLY 19 HA2 -0.29 0.14 0.74 -0.51 4.01 4.09 2d6pA1 GLY 19 HA3 -0.52 0.01 0.30 -0.51 4.01 3.29 2d6pA1 PRO 20 HA 0.05 0.26 0.73 -0.51 4.44 4.96 2d6pA1 PRO 20 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 2d6pA1 PRO 20 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2d6pA1 PRO 20 HG2 0.14 0.00 0.09 -0.04 2.03 2.22 2d6pA1 PRO 20 HG3 0.06 0.03 0.09 -0.04 2.03 2.18 2d6pA1 PRO 20 HD2 0.17 0.10 0.26 -0.04 3.68 4.16 2d6pA1 PRO 20 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 2d6pA1 ILE 21 H 0.07 0.49 -0.08 -0.55 8.25 8.18 2d6pA1 ILE 21 HA -0.22 0.14 0.78 -0.75 4.18 4.12 2d6pA1 ILE 21 HB 0.12 -0.07 -0.04 -0.04 1.89 1.85 2d6pA1 ILE 21 HG12 0.36 0.07 -0.16 -0.04 1.49 1.73 2d6pA1 ILE 21 HG13 0.22 -0.10 -0.29 -0.04 1.21 1.00 2d6pA1 ILE 21 HG23 0.00 0.04 -0.30 -0.04 0.93 0.63 2d6pA1 ILE 21 HD13 0.45 -0.01 -0.20 -0.04 0.88 1.08 2d6pA1 GLN 22 H -0.21 0.17 0.02 -0.55 8.47 7.89 2d6pA1 GLN 22 HA -0.02 -0.00 0.35 -0.75 4.36 3.93 2d6pA1 GLN 22 HB2 -0.10 0.03 0.10 -0.04 2.15 2.14 2d6pA1 GLN 22 HB3 -0.09 0.00 0.05 -0.04 2.02 1.94 2d6pA1 GLN 22 HG2 -0.02 0.03 -0.10 -0.04 2.40 2.27 2d6pA1 GLN 22 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 2d6pA1 GLN 22 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 2d6pA1 GLN 22 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 2d6pA1 GLY 23 H 0.01 0.09 0.19 -0.55 8.43 8.17 2d6pA1 GLY 23 HA2 0.02 -0.05 0.36 -0.51 4.01 3.84 2d6pA1 GLY 23 HA3 0.02 0.06 0.43 -0.51 4.01 4.01 2d6pA1 GLY 24 H 0.03 0.24 -0.51 -0.55 8.43 7.65 2d6pA1 GLY 24 HA2 0.09 -0.00 0.44 -0.51 4.01 4.03 2d6pA1 GLY 24 HA3 0.09 0.12 0.49 -0.51 4.01 4.20 2d6pA1 LEU 25 H 0.15 0.49 0.22 -0.55 8.37 8.68 2d6pA1 LEU 25 HA 0.10 -0.05 0.42 -0.75 4.35 4.07 2d6pA1 LEU 25 HB2 0.20 0.21 0.01 -0.04 1.64 2.01 2d6pA1 LEU 25 HB3 -0.03 -0.07 -0.04 -0.04 1.64 1.45 2d6pA1 LEU 25 HG 0.24 0.07 0.06 -0.04 1.64 1.97 2d6pA1 LEU 25 HD13 0.20 -0.02 0.02 -0.04 0.93 1.08 2d6pA1 LEU 25 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.01 2d6pA1 GLN 26 H -0.05 0.15 0.19 -0.55 8.47 8.21 2d6pA1 GLN 26 HA 0.07 0.14 0.70 -0.75 4.36 4.51 2d6pA1 GLN 26 HB2 0.01 -0.08 -0.03 -0.04 2.15 2.01 2d6pA1 GLN 26 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 2d6pA1 GLN 26 HG2 0.06 0.31 -0.49 -0.04 2.40 2.24 2d6pA1 GLN 26 HG3 0.05 -0.06 -0.09 -0.04 2.39 2.25 2d6pA1 GLN 26 HE21 0.08 -0.11 0.03 -0.04 6.97 6.93 2d6pA1 GLN 26 HE22 0.06 0.10 -0.02 -0.04 7.69 7.79 2d6pA1 GLU 27 H -0.05 0.14 0.10 -0.55 8.60 8.24 2d6pA1 GLU 27 HA -0.40 0.15 0.50 -0.75 4.29 3.79 2d6pA1 GLU 27 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2d6pA1 GLU 27 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 2d6pA1 GLU 27 HG2 -0.06 0.06 0.01 -0.04 2.34 2.30 2d6pA1 GLU 27 HG3 -0.09 -0.05 -0.15 -0.04 2.34 2.02 2d6pA1 GLY 28 H -0.13 0.84 0.42 -0.55 8.43 9.01 2d6pA1 GLY 28 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 2d6pA1 GLY 28 HA3 -0.01 0.10 0.66 -0.51 4.01 4.25 2d6pA1 LEU 29 H -0.07 0.38 -0.27 -0.55 8.37 7.87 2d6pA1 LEU 29 HA 0.07 0.12 0.54 -0.75 4.35 4.32 2d6pA1 LEU 29 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 2d6pA1 LEU 29 HB3 0.01 -0.02 0.20 -0.04 1.64 1.79 2d6pA1 LEU 29 HG 0.21 -0.00 -0.26 -0.04 1.64 1.54 2d6pA1 LEU 29 HD13 0.20 0.01 -0.10 -0.04 0.93 1.00 2d6pA1 LEU 29 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 2d6pA1 GLN 30 H 0.11 0.70 0.47 -0.55 8.47 9.21 2d6pA1 GLN 30 HA 0.12 0.27 1.13 -0.75 4.36 5.12 2d6pA1 GLN 30 HB2 0.05 0.09 0.08 -0.04 2.15 2.34 2d6pA1 GLN 30 HB3 0.07 -0.11 0.12 -0.04 2.02 2.06 2d6pA1 GLN 30 HG2 0.07 -0.05 -0.16 -0.04 2.40 2.23 2d6pA1 GLN 30 HG3 0.07 0.01 -0.06 -0.04 2.39 2.36 2d6pA1 GLN 30 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.84 2d6pA1 GLN 30 HE22 0.03 0.07 -0.07 -0.04 7.69 7.67 2d6pA1 VAL 31 H 0.22 0.69 0.34 -0.55 8.24 8.94 2d6pA1 VAL 31 HA 0.02 0.44 1.15 -0.75 4.13 5.00 2d6pA1 VAL 31 HB 0.47 -0.06 0.20 -0.04 2.12 2.69 2d6pA1 VAL 31 HG13 0.15 0.01 -0.11 -0.04 0.97 0.98 2d6pA1 VAL 31 HG23 0.43 -0.00 -0.14 -0.04 0.95 1.20 2d6pA1 THR 32 H 0.00 0.42 0.25 -0.55 8.28 8.40 2d6pA1 THR 32 HA 0.05 0.32 1.06 -0.75 4.39 5.08 2d6pA1 THR 32 HB 0.14 -0.07 0.05 -0.04 4.32 4.39 2d6pA1 THR 32 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.02 2d6pA1 LEU 33 H 0.03 0.81 0.41 -0.55 8.37 9.07 2d6pA1 LEU 33 HA -0.09 0.30 1.14 -0.75 4.35 4.95 2d6pA1 LEU 33 HB2 0.16 -0.02 0.21 -0.04 1.64 1.95 2d6pA1 LEU 33 HB3 0.09 0.00 -0.03 -0.04 1.64 1.66 2d6pA1 LEU 33 HG 0.06 0.05 -0.01 -0.04 1.64 1.70 2d6pA1 LEU 33 HD13 0.23 0.01 -0.30 -0.04 0.93 0.82 2d6pA1 LEU 33 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 2d6pA1 GLN 34 H -0.71 0.45 0.25 -0.55 8.47 7.91 2d6pA1 GLN 34 HA -0.50 0.30 1.13 -0.75 4.36 4.55 2d6pA1 GLN 34 HB2 -1.44 -0.02 0.07 -0.04 2.15 0.72 2d6pA1 GLN 34 HB3 -1.49 -0.12 0.17 -0.04 2.02 0.54 2d6pA1 GLN 34 HG2 -0.32 -0.02 0.00 -0.04 2.40 2.02 2d6pA1 GLN 34 HG3 -0.41 0.07 0.09 -0.04 2.39 2.10 2d6pA1 GLN 34 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2d6pA1 GLN 34 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.66 2d6pA1 GLY 35 H -0.93 0.59 0.39 -0.55 8.43 7.94 2d6pA1 GLY 35 HA2 -0.42 -0.08 0.59 -0.51 4.01 3.59 2d6pA1 GLY 35 HA3 -0.57 0.14 0.53 -0.51 4.01 3.60 2d6pA1 THR 36 H -0.28 0.89 0.38 -0.55 8.28 8.73 2d6pA1 THR 36 HA -0.15 0.16 0.95 -0.75 4.39 4.59 2d6pA1 THR 36 HB -0.11 -0.07 -0.05 -0.04 4.32 4.05 2d6pA1 THR 36 HG23 -0.05 0.04 -0.36 -0.04 1.22 0.80 2d6pA1 THR 37 H 0.15 0.51 0.09 -0.55 8.28 8.48 2d6pA1 THR 37 HA -0.03 0.11 0.76 -0.75 4.39 4.48 2d6pA1 THR 37 HB 0.10 0.18 0.16 -0.04 4.32 4.71 2d6pA1 THR 37 HG23 0.00 0.03 -0.17 -0.04 1.22 1.04 2d6pA1 LYS 38 H -0.04 0.49 0.21 -0.55 8.42 8.53 2d6pA1 LYS 38 HA -0.05 0.12 0.37 -0.75 4.32 4.00 2d6pA1 LYS 38 HB2 -0.02 0.02 0.04 -0.04 1.87 1.87 2d6pA1 LYS 38 HB3 0.00 -0.11 0.05 -0.04 1.79 1.70 2d6pA1 LYS 38 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 2d6pA1 LYS 38 HG3 -0.03 0.04 -0.30 -0.04 1.46 1.13 2d6pA1 LYS 38 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 2d6pA1 LYS 38 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 2d6pA1 LYS 38 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2d6pA1 LYS 38 HE3 -0.01 0.09 -0.17 -0.04 2.99 2.86 2d6pA1 SER 39 H -0.09 0.16 0.15 -0.55 8.46 8.14 2d6pA1 SER 39 HA -0.29 0.12 0.20 -0.75 4.49 3.77 2d6pA1 SER 39 HB2 -0.33 -0.03 0.09 -0.04 3.95 3.64 2d6pA1 SER 39 HB3 -0.71 0.06 0.04 -0.04 3.93 3.27 2d6pA1 PHE 40 H -0.00 -0.00 -0.27 -0.55 8.34 7.52 2d6pA1 PHE 40 HA -0.11 0.28 0.80 -0.75 4.62 4.83 2d6pA1 PHE 40 HB2 -0.05 -0.05 0.03 -0.04 3.15 3.04 2d6pA1 PHE 40 HB3 -0.05 0.04 0.13 -0.04 3.06 3.14 2d6pA1 PHE 40 HD2 -0.04 -0.01 -0.03 -0.04 7.28 7.15 2d6pA1 PHE 40 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 2d6pA1 PHE 40 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 2d6pA1 ALA 41 H -0.19 0.30 -0.39 -0.55 8.40 7.58 2d6pA1 ALA 41 HA -0.01 -0.09 0.38 -0.75 4.34 3.87 2d6pA1 ALA 41 HB3 -0.20 0.01 0.02 -0.04 1.41 1.20 2d6pA1 GLN 42 H 0.05 0.01 0.27 -0.55 8.47 8.24 2d6pA1 GLN 42 HA 0.12 0.23 0.90 -0.75 4.36 4.86 2d6pA1 GLN 42 HB2 0.03 -0.06 0.21 -0.04 2.15 2.29 2d6pA1 GLN 42 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 2d6pA1 GLN 42 HG2 0.04 0.14 -0.04 -0.04 2.40 2.50 2d6pA1 GLN 42 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 2d6pA1 GLN 42 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2d6pA1 GLN 42 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.62 2d6pA1 ARG 43 H 0.08 0.06 0.27 -0.55 8.46 8.31 2d6pA1 ARG 43 HA -0.09 0.35 0.86 -0.75 4.34 4.71 2d6pA1 ARG 43 HB2 -0.03 -0.11 0.00 -0.04 1.90 1.72 2d6pA1 ARG 43 HB3 -0.13 0.13 0.04 -0.04 1.80 1.79 2d6pA1 ARG 43 HG2 -0.16 0.14 0.01 -0.04 1.67 1.63 2d6pA1 ARG 43 HG3 -0.04 -0.14 -0.39 -0.04 1.67 1.05 2d6pA1 ARG 43 HD2 -0.06 -0.05 -0.09 -0.04 3.22 2.98 2d6pA1 ARG 43 HD3 -0.14 0.07 -0.08 -0.04 3.22 3.03 2d6pA1 PHE 44 H -0.48 0.49 0.25 -0.55 8.34 8.06 2d6pA1 PHE 44 HA -0.07 -0.01 0.23 -0.75 4.62 4.01 2d6pA1 PHE 44 HB2 -0.08 0.19 0.14 -0.04 3.15 3.36 2d6pA1 PHE 44 HB3 -0.07 -0.08 0.02 -0.04 3.06 2.89 2d6pA1 PHE 44 HD2 -0.13 0.01 -0.32 -0.04 7.28 6.80 2d6pA1 PHE 44 HE2 -0.48 -0.01 -0.18 -0.04 7.38 6.67 2d6pA1 PHE 44 HZ -2.58 -0.01 -0.15 -0.04 7.32 4.54 2d6pA1 VAL 45 H 0.15 0.69 0.29 -0.55 8.24 8.82 2d6pA1 VAL 45 HA -0.21 0.39 1.14 -0.75 4.13 4.70 2d6pA1 VAL 45 HB 0.04 -0.11 -0.02 -0.04 2.12 1.98 2d6pA1 VAL 45 HG13 0.01 0.00 -0.28 -0.04 0.97 0.66 2d6pA1 VAL 45 HG23 -0.01 -0.02 -0.31 -0.04 0.95 0.57 2d6pA1 VAL 46 H -0.09 0.70 0.36 -0.55 8.24 8.66 2d6pA1 VAL 46 HA -0.08 0.27 0.97 -0.75 4.13 4.54 2d6pA1 VAL 46 HB 0.07 -0.04 0.18 -0.04 2.12 2.29 2d6pA1 VAL 46 HG13 -0.41 -0.01 -0.13 -0.04 0.97 0.39 2d6pA1 VAL 46 HG23 0.26 -0.01 -0.11 -0.04 0.95 1.05 2d6pA1 ASN 47 H -0.21 0.75 0.33 -0.55 8.53 8.85 2d6pA1 ASN 47 HA -0.11 0.30 1.15 -0.75 4.76 5.34 2d6pA1 ASN 47 HB2 -0.04 0.02 0.07 -0.04 2.88 2.89 2d6pA1 ASN 47 HB3 0.02 -0.00 -0.15 -0.04 2.79 2.62 2d6pA1 ASN 47 HD21 0.27 -0.02 -0.17 -0.04 7.03 7.06 2d6pA1 ASN 47 HD22 0.09 0.02 -0.16 -0.04 7.74 7.65 2d6pA1 PHE 48 H 0.10 0.61 0.35 -0.55 8.34 8.83 2d6pA1 PHE 48 HA 0.03 0.33 1.01 -0.75 4.62 5.23 2d6pA1 PHE 48 HB2 0.04 -0.07 0.22 -0.04 3.15 3.30 2d6pA1 PHE 48 HB3 0.15 0.01 0.09 -0.04 3.06 3.26 2d6pA1 PHE 48 HD2 -0.23 0.05 -0.05 -0.04 7.28 7.00 2d6pA1 PHE 48 HE2 -0.85 0.00 -0.10 -0.04 7.38 6.39 2d6pA1 PHE 48 HZ -0.45 0.01 -0.06 -0.04 7.32 6.78 2d6pA1 GLN 49 H 0.14 0.61 0.23 -0.55 8.47 8.91 2d6pA1 GLN 49 HA 0.12 0.08 0.89 -0.75 4.36 4.70 2d6pA1 GLN 49 HB2 0.03 0.18 0.01 -0.04 2.15 2.33 2d6pA1 GLN 49 HB3 0.05 -0.09 -0.37 -0.04 2.02 1.57 2d6pA1 GLN 49 HG2 0.00 0.12 -0.18 -0.04 2.40 2.30 2d6pA1 GLN 49 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 2d6pA1 GLN 49 HE21 -0.04 -0.03 -0.14 -0.04 6.97 6.73 2d6pA1 GLN 49 HE22 -0.03 -0.01 -0.16 -0.04 7.69 7.45 2d6pA1 GLY 54 HA2 -0.02 0.01 0.19 -0.51 4.01 3.69 2d6pA1 GLY 54 HA3 -0.02 -0.02 0.17 -0.51 4.01 3.63 2d6pA1 ASN 55 H -0.04 0.15 0.04 -0.55 8.53 8.14 2d6pA1 ASN 55 HA -0.06 0.18 0.44 -0.75 4.76 4.58 2d6pA1 ASN 55 HB2 -0.09 -0.03 0.14 -0.04 2.88 2.87 2d6pA1 ASN 55 HB3 -0.05 0.03 0.00 -0.04 2.79 2.73 2d6pA1 ASN 55 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.97 2d6pA1 ASN 55 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 2d6pA1 ASP 56 H -0.04 0.33 -0.39 -0.55 8.40 7.76 2d6pA1 ASP 56 HA -0.12 0.13 0.92 -0.75 4.63 4.81 2d6pA1 ASP 56 HB2 -0.02 0.02 0.03 -0.04 2.71 2.71 2d6pA1 ASP 56 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 2d6pA1 ILE 57 H -0.16 0.15 0.10 -0.55 8.25 7.80 2d6pA1 ILE 57 HA 0.07 0.16 0.83 -0.75 4.18 4.48 2d6pA1 ILE 57 HB -0.05 -0.12 0.07 -0.04 1.89 1.75 2d6pA1 ILE 57 HG12 0.06 0.05 -0.20 -0.04 1.49 1.36 2d6pA1 ILE 57 HG13 -0.06 -0.06 -0.28 -0.04 1.21 0.76 2d6pA1 ILE 57 HG23 0.24 -0.01 -0.31 -0.04 0.93 0.80 2d6pA1 ILE 57 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 2d6pA1 ALA 58 H 0.17 0.35 0.39 -0.55 8.40 8.76 2d6pA1 ALA 58 HA 0.22 0.01 0.46 -0.75 4.34 4.27 2d6pA1 ALA 58 HB3 0.28 0.01 0.02 -0.04 1.41 1.68 2d6pA1 PHE 59 H 0.31 0.37 0.10 -0.55 8.34 8.58 2d6pA1 PHE 59 HA 0.07 0.29 0.83 -0.75 4.62 5.05 2d6pA1 PHE 59 HB2 -0.06 0.05 -0.11 -0.04 3.15 3.00 2d6pA1 PHE 59 HB3 -0.24 -0.09 0.10 -0.04 3.06 2.78 2d6pA1 PHE 59 HD2 -1.15 0.01 0.01 -0.04 7.28 6.11 2d6pA1 PHE 59 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.02 2d6pA1 PHE 59 HZ 0.25 -0.01 -0.13 -0.04 7.32 7.39 2d6pA1 HIS 60 H 0.29 0.62 0.28 -0.55 8.41 9.05 2d6pA1 HIS 60 HA -0.08 0.16 0.91 -0.75 4.63 4.87 2d6pA1 HIS 60 HB2 0.44 -0.03 -0.16 -0.04 3.26 3.47 2d6pA1 HIS 60 HB3 0.19 -0.09 0.01 -0.04 3.20 3.26 2d6pA1 HIS 60 HD2 -0.37 -0.04 -0.25 -0.04 6.97 6.26 2d6pA1 HIS 60 HE1 -0.03 -0.02 -0.17 -0.04 7.75 7.48 2d6pA1 PHE 61 H -0.41 0.78 0.33 -0.55 8.34 8.49 2d6pA1 PHE 61 HA -0.35 0.23 1.00 -0.75 4.62 4.76 2d6pA1 PHE 61 HB2 -0.81 -0.03 -0.02 -0.04 3.15 2.26 2d6pA1 PHE 61 HB3 -0.30 -0.05 0.26 -0.04 3.06 2.93 2d6pA1 PHE 61 HD2 0.13 -0.02 -0.08 -0.04 7.28 7.27 2d6pA1 PHE 61 HE2 0.24 -0.01 -0.12 -0.04 7.38 7.44 2d6pA1 PHE 61 HZ 0.14 0.00 -0.12 -0.04 7.32 7.30 2d6pA1 ASN 62 H -0.64 0.64 0.19 -0.55 8.53 8.18 2d6pA1 ASN 62 HA -0.62 0.43 1.17 -0.75 4.76 4.99 2d6pA1 ASN 62 HB2 -0.85 -0.06 -0.23 -0.04 2.88 1.70 2d6pA1 ASN 62 HB3 -0.40 -0.03 0.11 -0.04 2.79 2.43 2d6pA1 ASN 62 HD21 -0.21 -0.13 -0.09 -0.04 7.03 6.56 2d6pA1 ASN 62 HD22 -0.32 0.33 0.00 -0.04 7.74 7.72 2d6pA1 PRO 63 HA -0.63 0.13 0.82 -0.51 4.44 4.25 2d6pA1 PRO 63 HB2 -1.14 -0.05 -0.05 -0.04 2.28 1.00 2d6pA1 PRO 63 HB3 -0.68 0.03 0.03 -0.04 2.02 1.36 2d6pA1 PRO 63 HG2 -1.97 0.01 -0.05 -0.04 2.03 -0.03 2d6pA1 PRO 63 HG3 -0.88 0.03 -0.04 -0.04 2.03 1.10 2d6pA1 PRO 63 HD2 -1.32 0.25 0.23 -0.04 3.68 2.80 2d6pA1 PRO 63 HD3 -0.99 0.12 -0.20 -0.04 3.65 2.54 2d6pA1 ARG 64 H -0.67 0.68 0.39 -0.55 8.46 8.31 2d6pA1 ARG 64 HA -0.35 0.24 1.03 -0.75 4.34 4.51 2d6pA1 ARG 64 HB2 -1.13 0.01 0.15 -0.04 1.90 0.89 2d6pA1 ARG 64 HB3 -0.45 -0.06 -0.01 -0.04 1.80 1.24 2d6pA1 ARG 64 HG2 -0.33 0.02 -0.15 -0.04 1.67 1.17 2d6pA1 ARG 64 HG3 -0.51 0.12 -0.41 -0.04 1.67 0.82 2d6pA1 ARG 64 HD2 -0.58 -0.02 -0.10 -0.04 3.22 2.47 2d6pA1 ARG 64 HD3 -0.23 -0.04 -0.09 -0.04 3.22 2.82 2d6pA1 PHE 65 H 0.04 0.86 0.23 -0.55 8.34 8.91 2d6pA1 PHE 65 HA -0.09 0.06 0.63 -0.75 4.62 4.46 2d6pA1 PHE 65 HB2 -0.05 0.10 0.27 -0.04 3.15 3.42 2d6pA1 PHE 65 HB3 -0.03 -0.03 0.19 -0.04 3.06 3.15 2d6pA1 PHE 65 HD2 -0.05 0.05 -0.29 -0.04 7.28 6.95 2d6pA1 PHE 65 HE2 0.02 0.02 -0.29 -0.04 7.38 7.10 2d6pA1 PHE 65 HZ 0.09 -0.07 -0.36 -0.04 7.32 6.95 2d6pA1 GLU 66 H -0.11 0.53 -0.16 -0.55 8.60 8.32 2d6pA1 GLU 66 HA 0.05 0.15 0.80 -0.75 4.29 4.55 2d6pA1 GLU 66 HB2 0.02 0.03 -0.12 -0.04 2.09 1.98 2d6pA1 GLU 66 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 2d6pA1 GLU 66 HG2 0.02 0.06 -0.14 -0.04 2.34 2.24 2d6pA1 GLU 66 HG3 -0.03 -0.09 -0.51 -0.04 2.34 1.67 2d6pA1 GLU 67 H 0.06 0.18 0.12 -0.55 8.60 8.42 2d6pA1 GLU 67 HA 0.05 0.04 0.32 -0.75 4.29 3.96 2d6pA1 GLU 67 HB2 0.18 0.10 -0.21 -0.04 2.09 2.13 2d6pA1 GLU 67 HB3 0.03 0.04 0.12 -0.04 1.99 2.15 2d6pA1 GLU 67 HG2 0.04 0.03 0.02 -0.04 2.34 2.40 2d6pA1 GLU 67 HG3 0.09 -0.11 -0.09 -0.04 2.34 2.19 2d6pA1 GLY 68 H 0.07 0.02 -0.40 -0.55 8.43 7.57 2d6pA1 GLY 68 HA2 0.05 -0.03 0.27 -0.51 4.01 3.78 2d6pA1 GLY 68 HA3 0.05 0.19 0.64 -0.51 4.01 4.38 2d6pA1 GLY 69 H 0.09 0.52 -0.33 -0.55 8.43 8.17 2d6pA1 GLY 69 HA2 -0.12 0.08 0.52 -0.51 4.01 3.98 2d6pA1 GLY 69 HA3 -0.03 0.08 0.70 -0.51 4.01 4.26 2d6pA1 TYR 70 H -0.35 0.52 0.35 -0.55 8.29 8.26 2d6pA1 TYR 70 HA -0.05 0.13 0.45 -0.75 4.56 4.34 2d6pA1 TYR 70 HB2 -0.05 0.06 0.00 -0.04 3.06 3.03 2d6pA1 TYR 70 HB3 -0.05 0.09 -0.24 -0.04 2.98 2.74 2d6pA1 TYR 70 HD2 -0.08 0.06 -0.30 -0.04 7.15 6.79 2d6pA1 TYR 70 HE2 -0.08 -0.05 -0.18 -0.04 6.85 6.50 2d6pA1 VAL 71 H 0.14 0.57 0.32 -0.55 8.24 8.72 2d6pA1 VAL 71 HA -0.38 0.17 1.10 -0.75 4.13 4.26 2d6pA1 VAL 71 HB 0.18 0.01 0.15 -0.04 2.12 2.41 2d6pA1 VAL 71 HG13 -0.63 -0.02 -0.35 -0.04 0.97 -0.06 2d6pA1 VAL 71 HG23 -0.20 0.00 -0.07 -0.04 0.95 0.64 2d6pA1 VAL 72 H -0.31 0.78 0.24 -0.55 8.24 8.41 2d6pA1 VAL 72 HA 0.01 0.11 0.86 -0.75 4.13 4.36 2d6pA1 VAL 72 HB -0.18 0.04 0.14 -0.04 2.12 2.08 2d6pA1 VAL 72 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 2d6pA1 VAL 72 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 2d6pA1 CYS 73 H 0.05 0.53 0.30 -0.55 8.50 8.83 2d6pA1 CYS 73 HA 0.01 0.47 1.07 -0.75 4.58 5.38 2d6pA1 CYS 73 HB2 0.18 0.12 0.26 -0.04 2.97 3.48 2d6pA1 CYS 73 HB3 -0.34 -0.04 0.08 -0.04 2.97 2.64 2d6pA1 ASN 74 H 0.04 0.36 0.33 -0.55 8.53 8.71 2d6pA1 ASN 74 HA 0.34 0.18 0.61 -0.75 4.76 5.13 2d6pA1 ASN 74 HB2 0.07 -0.02 -0.47 -0.04 2.88 2.42 2d6pA1 ASN 74 HB3 0.23 -0.04 -0.16 -0.04 2.79 2.78 2d6pA1 ASN 74 HD21 0.24 0.38 -0.19 -0.04 7.03 7.43 2d6pA1 ASN 74 HD22 -0.13 -0.08 -0.15 -0.04 7.74 7.34 2d6pA1 THR 75 H 0.46 0.22 0.16 -0.55 8.28 8.56 2d6pA1 THR 75 HA 0.34 0.26 0.72 -0.75 4.39 4.96 2d6pA1 THR 75 HB 0.27 -0.08 0.09 -0.04 4.32 4.55 2d6pA1 THR 75 HG23 0.17 -0.00 -0.10 -0.04 1.22 1.25 2d6pA1 LYS 76 H -0.03 0.63 0.22 -0.55 8.42 8.68 2d6pA1 LYS 76 HA -0.47 0.37 0.92 -0.75 4.32 4.38 2d6pA1 LYS 76 HB2 -1.79 0.01 -0.05 -0.04 1.87 -0.01 2d6pA1 LYS 76 HB3 -0.52 -0.38 0.15 -0.04 1.79 1.00 2d6pA1 LYS 76 HG2 -0.53 -0.12 -0.25 -0.04 1.46 0.51 2d6pA1 LYS 76 HG3 -1.35 0.03 -0.38 -0.04 1.46 -0.28 2d6pA1 LYS 76 HD2 -0.84 -0.02 -0.13 -0.04 1.69 0.66 2d6pA1 LYS 76 HD3 -0.40 0.18 -0.09 -0.04 1.68 1.33 2d6pA1 LYS 76 HE2 -0.37 -0.09 -0.10 -0.04 2.99 2.39 2d6pA1 LYS 76 HE3 -0.67 0.03 -0.18 -0.04 2.99 2.12 2d6pA1 GLN 77 H -0.15 0.78 0.20 -0.55 8.47 8.75 2d6pA1 GLN 77 HA -0.07 0.09 0.80 -0.75 4.36 4.42 2d6pA1 GLN 77 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 2d6pA1 GLN 77 HB3 -0.02 -0.00 -0.02 -0.04 2.02 1.94 2d6pA1 GLN 77 HG2 0.02 0.05 -0.14 -0.04 2.40 2.29 2d6pA1 GLN 77 HG3 0.04 -0.01 -0.35 -0.04 2.39 2.03 2d6pA1 GLN 77 HE21 0.05 0.04 -0.06 -0.04 6.97 6.95 2d6pA1 GLN 77 HE22 0.07 -0.01 -0.10 -0.04 7.69 7.60 2d6pA1 ASN 78 H -0.07 0.17 0.05 -0.55 8.53 8.13 2d6pA1 ASN 78 HA -0.06 0.03 0.29 -0.75 4.76 4.27 2d6pA1 ASN 78 HB2 -0.04 0.11 -0.21 -0.04 2.88 2.70 2d6pA1 ASN 78 HB3 -0.04 0.03 0.18 -0.04 2.79 2.92 2d6pA1 ASN 78 HD21 -0.02 0.02 0.00 -0.04 7.03 6.98 2d6pA1 ASN 78 HD22 -0.04 0.01 0.03 -0.04 7.74 7.71 2d6pA1 GLY 79 H -0.17 0.15 -0.20 -0.55 8.43 7.66 2d6pA1 GLY 79 HA2 -0.22 0.02 0.23 -0.51 4.01 3.52 2d6pA1 GLY 79 HA3 -0.11 0.07 0.39 -0.51 4.01 3.84 2d6pA1 GLN 80 H -0.19 0.31 -0.56 -0.55 8.47 7.48 2d6pA1 GLN 80 HA -0.09 0.14 0.98 -0.75 4.36 4.64 2d6pA1 GLN 80 HB2 -0.04 0.07 0.08 -0.04 2.15 2.21 2d6pA1 GLN 80 HB3 0.00 0.02 -0.02 -0.04 2.02 1.99 2d6pA1 GLN 80 HG2 -0.05 0.18 -0.28 -0.04 2.40 2.21 2d6pA1 GLN 80 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.24 2d6pA1 GLN 80 HE21 0.00 -0.09 0.02 -0.04 6.97 6.86 2d6pA1 GLN 80 HE22 -0.04 0.35 -0.17 -0.04 7.69 7.79 2d6pA1 TRP 81 H 0.10 0.14 0.11 -0.55 7.97 7.78 2d6pA1 TRP 81 HA 0.01 0.14 0.80 -0.75 4.62 4.82 2d6pA1 TRP 81 HB2 -0.00 -0.03 0.13 -0.04 3.23 3.28 2d6pA1 TRP 81 HB3 0.00 0.11 -0.01 -0.04 3.23 3.30 2d6pA1 TRP 81 HD1 -0.03 0.02 -0.02 -0.04 7.22 7.14 2d6pA1 TRP 81 HE1 -0.09 -0.00 -0.10 -0.04 10.20 9.98 2d6pA1 TRP 81 HE3 -0.02 0.06 -0.26 -0.04 7.59 7.34 2d6pA1 TRP 81 HZ2 -0.29 0.00 -0.14 -0.04 7.44 6.98 2d6pA1 TRP 81 HZ3 -0.09 -0.03 -0.40 -0.04 7.13 6.58 2d6pA1 TRP 81 HH2 -0.65 -0.01 -0.17 -0.04 7.19 6.32 2d6pA1 GLY 82 H 0.31 0.44 0.30 -0.55 8.43 8.94 2d6pA1 GLY 82 HA2 0.13 0.07 0.55 -0.51 4.01 4.26 2d6pA1 GLY 82 HA3 0.18 0.03 0.41 -0.51 4.01 4.12 2d6pA1 PRO 83 HA 0.08 0.05 0.61 -0.51 4.44 4.67 2d6pA1 PRO 83 HB2 0.07 0.09 -0.00 -0.04 2.28 2.40 2d6pA1 PRO 83 HB3 0.06 0.00 0.13 -0.04 2.02 2.17 2d6pA1 PRO 83 HG2 0.09 0.03 0.09 -0.04 2.03 2.20 2d6pA1 PRO 83 HG3 0.06 0.03 0.09 -0.04 2.03 2.16 2d6pA1 PRO 83 HD2 0.11 0.07 0.25 -0.04 3.68 4.07 2d6pA1 PRO 83 HD3 0.08 0.12 0.18 -0.04 3.65 3.99 2d6pA1 GLU 84 H 0.06 0.07 0.18 -0.55 8.60 8.37 2d6pA1 GLU 84 HA 0.12 0.20 0.65 -0.75 4.29 4.52 2d6pA1 GLU 84 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 2d6pA1 GLU 84 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.91 2d6pA1 GLU 84 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.20 2d6pA1 GLU 84 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 2d6pA1 GLU 85 H 0.17 0.68 0.33 -0.55 8.60 9.23 2d6pA1 GLU 85 HA 0.08 0.12 0.86 -0.75 4.29 4.59 2d6pA1 GLU 85 HB2 0.31 -0.01 0.26 -0.04 2.09 2.61 2d6pA1 GLU 85 HB3 0.14 -0.00 0.11 -0.04 1.99 2.19 2d6pA1 GLU 85 HG2 0.09 0.01 0.02 -0.04 2.34 2.41 2d6pA1 GLU 85 HG3 0.18 0.06 -0.15 -0.04 2.34 2.39 2d6pA1 ARG 86 H 0.02 0.20 0.03 -0.55 8.46 8.16 2d6pA1 ARG 86 HA 0.06 0.28 0.94 -0.75 4.34 4.87 2d6pA1 ARG 86 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.88 2d6pA1 ARG 86 HB3 -0.06 0.03 -0.14 -0.04 1.80 1.59 2d6pA1 ARG 86 HG2 0.08 0.02 -0.14 -0.04 1.67 1.59 2d6pA1 ARG 86 HG3 -0.01 -0.05 -0.16 -0.04 1.67 1.41 2d6pA1 ARG 86 HD2 -0.20 0.00 -0.05 -0.04 3.22 2.93 2d6pA1 ARG 86 HD3 -0.51 0.02 -0.12 -0.04 3.22 2.57 2d6pA1 LYS 87 H 0.04 0.52 0.34 -0.55 8.42 8.76 2d6pA1 LYS 87 HA -0.04 0.10 0.89 -0.75 4.32 4.53 2d6pA1 LYS 87 HB2 -0.18 0.01 0.11 -0.04 1.87 1.77 2d6pA1 LYS 87 HB3 -0.06 -0.02 0.26 -0.04 1.79 1.94 2d6pA1 LYS 87 HG2 -0.94 0.08 0.02 -0.04 1.46 0.58 2d6pA1 LYS 87 HG3 -0.10 -0.02 -0.13 -0.04 1.46 1.17 2d6pA1 LYS 87 HD2 -0.09 -0.06 0.09 -0.04 1.69 1.59 2d6pA1 LYS 87 HD3 -0.21 -0.02 0.08 -0.04 1.68 1.49 2d6pA1 LYS 87 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.80 2d6pA1 LYS 87 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.84 2d6pA1 MET 88 H -0.00 0.18 0.10 -0.55 8.47 8.20 2d6pA1 MET 88 HA 0.08 0.07 0.43 -0.75 4.52 4.35 2d6pA1 MET 88 HB2 -0.01 -0.02 0.21 -0.04 2.15 2.30 2d6pA1 MET 88 HB3 -0.01 0.06 0.16 -0.04 2.03 2.20 2d6pA1 MET 88 HG2 -0.05 0.05 0.03 -0.04 2.63 2.62 2d6pA1 MET 88 HG3 -0.07 -0.01 0.03 -0.04 2.56 2.47 2d6pA1 MET 88 HE3 -0.30 0.01 -0.06 -0.04 2.10 1.71 2d6pA1 GLN 89 H 0.14 0.50 0.04 -0.55 8.47 8.60 2d6pA1 GLN 89 HA 0.07 0.15 0.61 -0.75 4.36 4.44 2d6pA1 GLN 89 HB2 0.07 0.10 -0.07 -0.04 2.15 2.21 2d6pA1 GLN 89 HB3 0.15 -0.09 -0.17 -0.04 2.02 1.87 2d6pA1 GLN 89 HG2 0.15 -0.02 -0.52 -0.04 2.40 1.96 2d6pA1 GLN 89 HG3 0.07 0.03 -0.05 -0.04 2.39 2.39 2d6pA1 GLN 89 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.93 2d6pA1 GLN 89 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 2d6pA1 MET 90 H 0.01 0.25 0.08 -0.55 8.47 8.26 2d6pA1 MET 90 HA -0.14 0.11 0.72 -0.75 4.52 4.45 2d6pA1 MET 90 HB2 -0.18 -0.11 -0.11 -0.04 2.15 1.71 2d6pA1 MET 90 HB3 -0.04 0.08 0.18 -0.04 2.03 2.20 2d6pA1 MET 90 HG2 -0.25 -0.04 -0.06 -0.04 2.63 2.23 2d6pA1 MET 90 HG3 -0.02 0.29 -0.14 -0.04 2.56 2.64 2d6pA1 MET 90 HE3 -0.72 -0.01 -0.17 -0.04 2.10 1.16 2d6pA1 PRO 91 HA -0.21 0.16 0.56 -0.51 4.44 4.45 2d6pA1 PRO 91 HB2 -0.74 -0.00 -0.00 -0.04 2.28 1.49 2d6pA1 PRO 91 HB3 -0.51 0.06 0.00 -0.04 2.02 1.53 2d6pA1 PRO 91 HG2 -1.30 -0.03 -0.06 -0.04 2.03 0.59 2d6pA1 PRO 91 HG3 -2.42 0.04 -0.01 -0.04 2.03 -0.40 2d6pA1 PRO 91 HD2 -0.24 -0.02 0.15 -0.04 3.68 3.54 2d6pA1 PRO 91 HD3 -0.43 0.43 0.22 -0.04 3.65 3.83 2d6pA1 PHE 92 H -0.04 0.03 -0.18 -0.55 8.34 7.60 2d6pA1 PHE 92 HA 0.01 0.19 0.70 -0.75 4.62 4.76 2d6pA1 PHE 92 HB2 0.07 -0.03 -0.13 -0.04 3.15 3.03 2d6pA1 PHE 92 HB3 0.15 0.00 -0.02 -0.04 3.06 3.15 2d6pA1 PHE 92 HD2 -0.34 0.01 -0.08 -0.04 7.28 6.84 2d6pA1 PHE 92 HE2 -0.47 -0.01 -0.13 -0.04 7.38 6.73 2d6pA1 PHE 92 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.17 2d6pA1 GLN 93 H 0.29 0.26 0.08 -0.55 8.47 8.56 2d6pA1 GLN 93 HA 0.24 0.13 0.73 -0.75 4.36 4.71 2d6pA1 GLN 93 HB2 0.08 -0.01 -0.03 -0.04 2.15 2.15 2d6pA1 GLN 93 HB3 0.05 0.07 -0.08 -0.04 2.02 2.01 2d6pA1 GLN 93 HG2 0.08 0.01 0.03 -0.04 2.40 2.48 2d6pA1 GLN 93 HG3 0.07 0.09 -0.41 -0.04 2.39 2.10 2d6pA1 GLN 93 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 2d6pA1 GLN 93 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 2d6pA1 LYS 94 H -0.07 0.15 0.08 -0.55 8.42 8.03 2d6pA1 LYS 94 HA -0.26 0.05 0.32 -0.75 4.32 3.67 2d6pA1 LYS 94 HB2 -0.21 -0.03 0.15 -0.04 1.87 1.73 2d6pA1 LYS 94 HB3 -0.32 0.14 0.02 -0.04 1.79 1.59 2d6pA1 LYS 94 HG2 -0.97 -0.01 -0.02 -0.04 1.46 0.42 2d6pA1 LYS 94 HG3 -0.43 -0.06 0.06 -0.04 1.46 1.00 2d6pA1 LYS 94 HD2 -0.21 -0.02 0.04 -0.04 1.69 1.46 2d6pA1 LYS 94 HD3 -0.30 -0.03 -0.08 -0.04 1.68 1.22 2d6pA1 LYS 94 HE2 -0.55 0.07 0.02 -0.04 2.99 2.49 2d6pA1 LYS 94 HE3 -0.09 -0.07 0.02 -0.04 2.99 2.81 2d6pA1 GLY 95 H -0.11 0.41 -0.14 -0.55 8.43 8.05 2d6pA1 GLY 95 HA2 -0.09 -0.08 0.28 -0.51 4.01 3.61 2d6pA1 GLY 95 HA3 -0.11 0.04 0.50 -0.51 4.01 3.94 2d6pA1 MET 96 H 0.01 0.47 -0.33 -0.55 8.47 8.08 2d6pA1 MET 96 HA -0.01 0.14 0.70 -0.75 4.52 4.60 2d6pA1 MET 96 HB2 0.07 0.02 0.06 -0.04 2.15 2.25 2d6pA1 MET 96 HB3 0.04 0.08 0.03 -0.04 2.03 2.14 2d6pA1 MET 96 HG2 -0.01 0.07 -0.17 -0.04 2.63 2.48 2d6pA1 MET 96 HG3 0.01 -0.03 -0.05 -0.04 2.56 2.45 2d6pA1 MET 96 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.00 2d6pA1 PRO 97 HA -0.12 0.11 0.80 -0.51 4.44 4.71 2d6pA1 PRO 97 HB2 -0.11 0.01 0.02 -0.04 2.28 2.16 2d6pA1 PRO 97 HB3 -0.12 -0.01 0.11 -0.04 2.02 1.96 2d6pA1 PRO 97 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2d6pA1 PRO 97 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 2d6pA1 PRO 97 HD2 -0.01 0.07 0.26 -0.04 3.68 3.97 2d6pA1 PRO 97 HD3 -0.04 0.18 0.23 -0.04 3.65 3.99 2d6pA1 PHE 98 H -0.51 0.66 0.47 -0.55 8.34 8.41 2d6pA1 PHE 98 HA -0.01 0.14 0.83 -0.75 4.62 4.82 2d6pA1 PHE 98 HB2 0.14 -0.01 -0.00 -0.04 3.15 3.23 2d6pA1 PHE 98 HB3 0.21 0.08 -0.16 -0.04 3.06 3.15 2d6pA1 PHE 98 HD2 0.07 0.02 -0.32 -0.04 7.28 7.01 2d6pA1 PHE 98 HE2 -0.22 0.01 -0.36 -0.04 7.38 6.77 2d6pA1 PHE 98 HZ -0.38 0.01 -0.27 -0.04 7.32 6.65 2d6pA1 GLU 99 H 0.11 0.17 0.24 -0.55 8.60 8.57 2d6pA1 GLU 99 HA -0.03 0.31 0.97 -0.75 4.29 4.79 2d6pA1 GLU 99 HB2 -0.03 0.06 0.06 -0.04 2.09 2.14 2d6pA1 GLU 99 HB3 0.00 -0.17 0.19 -0.04 1.99 1.97 2d6pA1 GLU 99 HG2 0.00 -0.02 -0.29 -0.04 2.34 1.99 2d6pA1 GLU 99 HG3 -0.02 0.05 -0.05 -0.04 2.34 2.27 2d6pA1 LEU 100 H 0.10 0.67 0.28 -0.55 8.37 8.87 2d6pA1 LEU 100 HA -0.06 0.28 1.11 -0.75 4.35 4.93 2d6pA1 LEU 100 HB2 0.27 -0.01 -0.07 -0.04 1.64 1.79 2d6pA1 LEU 100 HB3 0.22 0.02 0.19 -0.04 1.64 2.02 2d6pA1 LEU 100 HG -0.60 -0.02 -0.22 -0.04 1.64 0.75 2d6pA1 LEU 100 HD13 -0.54 0.03 -0.07 -0.04 0.93 0.30 2d6pA1 LEU 100 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.96 2d6pA1 CYS 101 H -0.23 0.88 0.37 -0.55 8.50 8.98 2d6pA1 CYS 101 HA -0.07 0.28 1.12 -0.75 4.58 5.16 2d6pA1 CYS 101 HB2 -0.02 -0.06 -0.18 -0.04 2.97 2.66 2d6pA1 CYS 101 HB3 -0.04 -0.08 0.06 -0.04 2.97 2.87 2d6pA1 PHE 102 H 0.16 0.69 0.33 -0.55 8.34 8.98 2d6pA1 PHE 102 HA 0.12 0.27 1.04 -0.75 4.62 5.29 2d6pA1 PHE 102 HB2 0.20 -0.02 0.21 -0.04 3.15 3.50 2d6pA1 PHE 102 HB3 0.17 -0.02 -0.00 -0.04 3.06 3.17 2d6pA1 PHE 102 HD2 0.22 0.06 -0.04 -0.04 7.28 7.48 2d6pA1 PHE 102 HE2 -0.39 -0.00 -0.11 -0.04 7.38 6.84 2d6pA1 PHE 102 HZ -0.48 0.00 -0.09 -0.04 7.32 6.71 2d6pA1 LEU 103 H 0.22 0.69 0.33 -0.55 8.37 9.07 2d6pA1 LEU 103 HA 0.11 0.33 1.14 -0.75 4.35 5.17 2d6pA1 LEU 103 HB2 0.08 0.00 -0.04 -0.04 1.64 1.64 2d6pA1 LEU 103 HB3 0.09 -0.07 0.16 -0.04 1.64 1.78 2d6pA1 LEU 103 HG 0.01 -0.07 -0.39 -0.04 1.64 1.15 2d6pA1 LEU 103 HD13 0.02 0.03 -0.14 -0.04 0.93 0.79 2d6pA1 LEU 103 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2d6pA1 VAL 104 H -0.01 0.74 0.24 -0.55 8.24 8.66 2d6pA1 VAL 104 HA -0.30 0.07 0.78 -0.75 4.13 3.92 2d6pA1 VAL 104 HB -0.26 0.12 0.32 -0.04 2.12 2.26 2d6pA1 VAL 104 HG13 -0.88 -0.04 -0.18 -0.04 0.97 -0.17 2d6pA1 VAL 104 HG23 -0.12 -0.00 -0.03 -0.04 0.95 0.76 2d6pA1 GLN 105 H -0.16 0.64 0.44 -0.55 8.47 8.85 2d6pA1 GLN 105 HA -0.08 0.12 0.91 -0.75 4.36 4.54 2d6pA1 GLN 105 HB2 -0.05 0.10 0.13 -0.04 2.15 2.28 2d6pA1 GLN 105 HB3 -0.03 -0.14 0.17 -0.04 2.02 1.98 2d6pA1 GLN 105 HG2 -0.03 0.03 -0.18 -0.04 2.40 2.18 2d6pA1 GLN 105 HG3 -0.01 0.08 -0.12 -0.04 2.39 2.30 2d6pA1 GLN 105 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 2d6pA1 GLN 105 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2d6pA1 ARG 106 H 0.00 0.15 0.17 -0.55 8.46 8.22 2d6pA1 ARG 106 HA 0.13 0.07 0.28 -0.75 4.34 4.07 2d6pA1 ARG 106 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 2d6pA1 ARG 106 HB3 0.04 -0.04 0.16 -0.04 1.80 1.91 2d6pA1 ARG 106 HG2 0.07 0.02 -0.15 -0.04 1.67 1.56 2d6pA1 ARG 106 HG3 0.11 0.01 0.04 -0.04 1.67 1.79 2d6pA1 ARG 106 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 2d6pA1 ARG 106 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 2d6pA1 SER 107 H 0.02 -0.01 -0.11 -0.55 8.46 7.82 2d6pA1 SER 107 HA 0.25 0.29 1.03 -0.75 4.49 5.30 2d6pA1 SER 107 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 2d6pA1 SER 107 HB3 0.06 0.07 -0.02 -0.04 3.93 4.00 2d6pA1 GLU 108 H -0.14 0.13 -0.13 -0.55 8.60 7.92 2d6pA1 GLU 108 HA -0.75 0.12 0.61 -0.75 4.29 3.52 2d6pA1 GLU 108 HB2 -0.11 0.03 -0.20 -0.04 2.09 1.78 2d6pA1 GLU 108 HB3 -0.15 0.07 -0.25 -0.04 1.99 1.62 2d6pA1 GLU 108 HG2 -0.05 -0.02 -0.36 -0.04 2.34 1.87 2d6pA1 GLU 108 HG3 -0.01 0.03 -0.19 -0.04 2.34 2.13 2d6pA1 PHE 109 H -0.07 0.61 0.27 -0.55 8.34 8.60 2d6pA1 PHE 109 HA -0.00 0.25 0.94 -0.75 4.62 5.06 2d6pA1 PHE 109 HB2 -0.28 -0.02 0.15 -0.04 3.15 2.96 2d6pA1 PHE 109 HB3 0.09 0.01 -0.05 -0.04 3.06 3.07 2d6pA1 PHE 109 HD2 -0.15 0.08 -0.05 -0.04 7.28 7.12 2d6pA1 PHE 109 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.20 2d6pA1 PHE 109 HZ 0.06 0.00 -0.06 -0.04 7.32 7.28 2d6pA1 LYS 110 H 0.15 0.67 0.34 -0.55 8.42 9.03 2d6pA1 LYS 110 HA 0.23 0.17 1.06 -0.75 4.32 5.03 2d6pA1 LYS 110 HB2 0.12 -0.01 0.16 -0.04 1.87 2.09 2d6pA1 LYS 110 HB3 0.22 0.02 -0.05 -0.04 1.79 1.93 2d6pA1 LYS 110 HG2 0.16 0.03 -0.03 -0.04 1.46 1.58 2d6pA1 LYS 110 HG3 0.06 -0.03 -0.08 -0.04 1.46 1.37 2d6pA1 LYS 110 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.64 2d6pA1 LYS 110 HD3 0.21 0.01 -0.06 -0.04 1.68 1.80 2d6pA1 LYS 110 HE2 -0.22 0.02 -0.06 -0.04 2.99 2.68 2d6pA1 LYS 110 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2d6pA1 VAL 111 H 0.12 0.78 0.38 -0.55 8.24 8.98 2d6pA1 VAL 111 HA -0.03 0.37 1.20 -0.75 4.13 4.92 2d6pA1 VAL 111 HB 0.13 -0.07 0.18 -0.04 2.12 2.32 2d6pA1 VAL 111 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.43 2d6pA1 VAL 111 HG23 0.41 0.00 -0.18 -0.04 0.95 1.14 2d6pA1 MET 112 H -0.12 0.81 0.39 -0.55 8.47 9.00 2d6pA1 MET 112 HA -0.01 0.18 0.78 -0.75 4.52 4.72 2d6pA1 MET 112 HB2 -0.03 -0.11 -0.06 -0.04 2.15 1.91 2d6pA1 MET 112 HB3 0.03 -0.00 -0.30 -0.04 2.03 1.71 2d6pA1 MET 112 HG2 0.04 0.05 -0.23 -0.04 2.63 2.46 2d6pA1 MET 112 HG3 0.03 -0.01 -0.16 -0.04 2.56 2.38 2d6pA1 MET 112 HE3 0.06 0.01 -0.24 -0.04 2.10 1.89 2d6pA1 VAL 113 H -0.07 0.76 0.16 -0.55 8.24 8.55 2d6pA1 VAL 113 HA -0.15 0.28 1.08 -0.75 4.13 4.59 2d6pA1 VAL 113 HB -0.38 0.07 0.10 -0.04 2.12 1.87 2d6pA1 VAL 113 HG13 -0.73 -0.00 -0.14 -0.04 0.97 0.05 2d6pA1 VAL 113 HG23 -0.43 -0.03 -0.18 -0.04 0.95 0.26 2d6pA1 ASN 114 H -0.04 0.78 0.34 -0.55 8.53 9.07 2d6pA1 ASN 114 HA -0.01 -0.05 0.40 -0.75 4.76 4.34 2d6pA1 ASN 114 HB2 -0.06 0.20 0.12 -0.04 2.88 3.09 2d6pA1 ASN 114 HB3 -0.02 0.00 0.21 -0.04 2.79 2.94 2d6pA1 ASN 114 HD21 -0.05 0.05 0.06 -0.04 7.03 7.04 2d6pA1 ASN 114 HD22 -0.11 0.10 -0.03 -0.04 7.74 7.66 2d6pA1 LYS 115 H -0.01 0.05 -0.25 -0.55 8.42 7.66 2d6pA1 LYS 115 HA 0.01 -0.04 0.14 -0.75 4.32 3.68 2d6pA1 LYS 115 HB2 0.00 0.20 -0.26 -0.04 1.87 1.76 2d6pA1 LYS 115 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 2d6pA1 LYS 115 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 2d6pA1 LYS 115 HG3 0.00 -0.09 -0.13 -0.04 1.46 1.20 2d6pA1 LYS 115 HD2 0.01 0.03 -0.06 -0.04 1.69 1.62 2d6pA1 LYS 115 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2d6pA1 LYS 115 HE2 -0.00 0.09 -0.19 -0.04 2.99 2.84 2d6pA1 LYS 115 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 2d6pA1 LYS 116 H -0.01 0.39 -0.66 -0.55 8.42 7.58 2d6pA1 LYS 116 HA 0.07 0.10 0.89 -0.75 4.32 4.63 2d6pA1 LYS 116 HB2 0.01 0.14 0.07 -0.04 1.87 2.05 2d6pA1 LYS 116 HB3 0.06 0.08 -0.02 -0.04 1.79 1.87 2d6pA1 LYS 116 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 2d6pA1 LYS 116 HG3 0.02 0.04 -0.19 -0.04 1.46 1.29 2d6pA1 LYS 116 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 2d6pA1 LYS 116 HD3 0.00 0.07 0.00 -0.04 1.68 1.72 2d6pA1 LYS 116 HE2 0.03 0.06 0.00 -0.04 2.99 3.03 2d6pA1 LYS 116 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2d6pA1 PHE 117 H 0.21 0.11 0.08 -0.55 8.34 8.19 2d6pA1 PHE 117 HA 0.05 0.03 0.43 -0.75 4.62 4.37 2d6pA1 PHE 117 HB2 0.02 -0.02 0.05 -0.04 3.15 3.15 2d6pA1 PHE 117 HB3 0.02 0.00 0.08 -0.04 3.06 3.12 2d6pA1 PHE 117 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.08 2d6pA1 PHE 117 HE2 -0.01 0.01 -0.23 -0.04 7.38 7.11 2d6pA1 PHE 117 HZ -0.02 -0.07 -0.16 -0.04 7.32 7.02 2d6pA1 PHE 118 H -0.51 0.67 0.48 -0.55 8.34 8.42 2d6pA1 PHE 118 HA -0.30 0.21 0.99 -0.75 4.62 4.77 2d6pA1 PHE 118 HB2 -0.19 0.05 -0.01 -0.04 3.15 2.95 2d6pA1 PHE 118 HB3 -0.21 -0.03 0.01 -0.04 3.06 2.79 2d6pA1 PHE 118 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.19 2d6pA1 PHE 118 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 2d6pA1 PHE 118 HZ -0.05 0.10 0.08 -0.04 7.32 7.41 2d6pA1 VAL 119 H -0.59 0.36 0.36 -0.55 8.24 7.82 2d6pA1 VAL 119 HA -0.49 0.11 0.57 -0.75 4.13 3.56 2d6pA1 VAL 119 HB -0.89 0.07 -0.26 -0.04 2.12 1.01 2d6pA1 VAL 119 HG13 0.23 -0.02 -0.21 -0.04 0.97 0.92 2d6pA1 VAL 119 HG23 -0.10 0.06 0.11 -0.04 0.95 0.98 2d6pA1 GLN 120 H 0.13 0.22 0.21 -0.55 8.47 8.49 2d6pA1 GLN 120 HA 0.18 0.28 0.92 -0.75 4.36 4.99 2d6pA1 GLN 120 HB2 0.11 0.02 0.06 -0.04 2.15 2.30 2d6pA1 GLN 120 HB3 0.32 -0.04 0.09 -0.04 2.02 2.34 2d6pA1 GLN 120 HG2 0.27 -0.03 0.04 -0.04 2.40 2.64 2d6pA1 GLN 120 HG3 0.10 0.01 -0.06 -0.04 2.39 2.41 2d6pA1 GLN 120 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2d6pA1 GLN 120 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 2d6pA1 TYR 121 H 0.10 0.48 0.20 -0.55 8.29 8.52 2d6pA1 TYR 121 HA -0.02 0.12 0.79 -0.75 4.56 4.69 2d6pA1 TYR 121 HB2 -0.06 0.04 -0.15 -0.04 3.06 2.84 2d6pA1 TYR 121 HB3 -0.55 -0.07 0.10 -0.04 2.98 2.41 2d6pA1 TYR 121 HD2 -0.17 -0.04 -0.04 -0.04 7.15 6.86 2d6pA1 TYR 121 HE2 0.16 0.08 -0.07 -0.04 6.85 6.98 2d6pA1 GLN 122 H -0.27 0.15 0.11 -0.55 8.47 7.91 2d6pA1 GLN 122 HA -0.31 0.05 0.80 -0.75 4.36 4.14 2d6pA1 GLN 122 HB2 -0.13 0.21 0.20 -0.04 2.15 2.38 2d6pA1 GLN 122 HB3 -0.13 -0.11 0.10 -0.04 2.02 1.85 2d6pA1 GLN 122 HG2 -0.24 -0.07 0.06 -0.04 2.40 2.11 2d6pA1 GLN 122 HG3 -0.11 0.11 -0.11 -0.04 2.39 2.24 2d6pA1 GLN 122 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 2d6pA1 GLN 122 HE22 -0.05 0.04 0.01 -0.04 7.69 7.65 2d6pA1 HIS 123 H -0.36 0.29 0.09 -0.55 8.41 7.88 2d6pA1 HIS 123 HA 0.11 0.01 0.31 -0.75 4.63 4.31 2d6pA1 HIS 123 HB2 0.03 -0.01 0.02 -0.04 3.26 3.26 2d6pA1 HIS 123 HB3 0.08 0.22 -0.06 -0.04 3.20 3.40 2d6pA1 HIS 123 HD2 0.03 0.09 -0.14 -0.04 6.97 6.91 2d6pA1 HIS 123 HE1 -1.59 -0.03 -0.20 -0.04 7.75 5.88 2d6pA1 ARG 124 H 0.20 0.12 0.23 -0.55 8.46 8.46 2d6pA1 ARG 124 HA 0.05 0.15 0.83 -0.75 4.34 4.62 2d6pA1 ARG 124 HB2 0.19 0.02 0.12 -0.04 1.90 2.19 2d6pA1 ARG 124 HB3 0.10 -0.03 0.04 -0.04 1.80 1.87 2d6pA1 ARG 124 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 2d6pA1 ARG 124 HG3 -0.09 0.12 -0.01 -0.04 1.67 1.65 2d6pA1 ARG 124 HD2 0.26 -0.03 0.00 -0.04 3.22 3.42 2d6pA1 ARG 124 HD3 0.12 -0.03 0.03 -0.04 3.22 3.29 2d6pA1 VAL 125 H 0.20 0.13 0.16 -0.55 8.24 8.18 2d6pA1 VAL 125 HA 0.07 0.19 0.62 -0.75 4.13 4.25 2d6pA1 VAL 125 HB 0.07 0.02 0.09 -0.04 2.12 2.26 2d6pA1 VAL 125 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 2d6pA1 VAL 125 HG23 0.16 0.04 -0.10 -0.04 0.95 1.01 2d6pA1 PRO 126 HA -0.08 0.10 0.33 -0.51 4.44 4.28 2d6pA1 PRO 126 HB2 0.01 -0.09 -0.04 -0.04 2.28 2.12 2d6pA1 PRO 126 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2d6pA1 PRO 126 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 2d6pA1 PRO 126 HG3 -0.03 0.09 0.04 -0.04 2.03 2.08 2d6pA1 PRO 126 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 2d6pA1 PRO 126 HD3 0.02 0.18 0.16 -0.04 3.65 3.97 2d6pA1 TYR 127 H -0.52 0.18 0.14 -0.55 8.29 7.54 2d6pA1 TYR 127 HA -0.04 0.14 0.45 -0.75 4.56 4.35 2d6pA1 TYR 127 HB2 -0.28 -0.01 -0.01 -0.04 3.06 2.73 2d6pA1 TYR 127 HB3 -0.78 0.04 0.03 -0.04 2.98 2.23 2d6pA1 TYR 127 HD2 -0.63 0.09 -0.34 -0.04 7.15 6.23 2d6pA1 TYR 127 HE2 -0.33 0.09 -0.08 -0.04 6.85 6.49 2d6pA1 HIS 128 H -0.48 0.02 -0.15 -0.55 8.41 7.25 2d6pA1 HIS 128 HA 0.05 0.28 0.27 -0.75 4.63 4.47 2d6pA1 HIS 128 HB2 -0.15 -0.01 -0.06 -0.04 3.26 3.00 2d6pA1 HIS 128 HB3 -0.08 0.08 0.05 -0.04 3.20 3.21 2d6pA1 HIS 128 HD2 -0.09 0.08 0.03 -0.04 6.97 6.94 2d6pA1 HIS 128 HE1 -0.59 0.03 0.03 -0.04 7.75 7.19 2d6pA1 LEU 129 H 0.07 0.15 -0.59 -0.55 8.37 7.46 2d6pA1 LEU 129 HA 0.06 0.13 0.46 -0.75 4.35 4.25 2d6pA1 LEU 129 HB2 0.06 0.08 -0.06 -0.04 1.64 1.69 2d6pA1 LEU 129 HB3 0.05 -0.01 0.09 -0.04 1.64 1.72 2d6pA1 LEU 129 HG 0.02 -0.10 -0.09 -0.04 1.64 1.43 2d6pA1 LEU 129 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2d6pA1 LEU 129 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2d6pA1 VAL 130 H 0.14 0.54 -0.36 -0.55 8.24 8.01 2d6pA1 VAL 130 HA 0.14 0.16 0.80 -0.75 4.13 4.48 2d6pA1 VAL 130 HB 0.24 0.10 0.23 -0.04 2.12 2.64 2d6pA1 VAL 130 HG13 0.35 -0.03 -0.07 -0.04 0.97 1.17 2d6pA1 VAL 130 HG23 0.25 -0.01 -0.06 -0.04 0.95 1.09 2d6pA1 ASP 131 H 0.10 0.40 0.20 -0.55 8.40 8.56 2d6pA1 ASP 131 HA 0.11 0.14 0.85 -0.75 4.63 4.97 2d6pA1 ASP 131 HB2 0.05 -0.02 0.23 -0.04 2.71 2.93 2d6pA1 ASP 131 HB3 0.07 0.09 -0.11 -0.04 2.70 2.70 2d6pA1 THR 132 H 0.14 0.22 0.09 -0.55 8.28 8.18 2d6pA1 THR 132 HA 0.05 0.15 0.90 -0.75 4.39 4.74 2d6pA1 THR 132 HB 0.03 -0.06 0.07 -0.04 4.32 4.32 2d6pA1 THR 132 HG23 -0.06 0.01 -0.22 -0.04 1.22 0.91 2d6pA1 ILE 133 H 0.08 0.46 0.25 -0.55 8.25 8.49 2d6pA1 ILE 133 HA -0.27 0.25 0.96 -0.75 4.18 4.36 2d6pA1 ILE 133 HB 0.23 -0.04 0.02 -0.04 1.89 2.05 2d6pA1 ILE 133 HG12 -0.79 0.00 0.02 -0.04 1.49 0.67 2d6pA1 ILE 133 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.11 2d6pA1 ILE 133 HG23 0.28 0.03 -0.13 -0.04 0.93 1.06 2d6pA1 ILE 133 HD13 -0.27 -0.05 -0.06 -0.04 0.88 0.46 2d6pA1 ALA 134 H -0.24 0.42 0.29 -0.55 8.40 8.33 2d6pA1 ALA 134 HA -0.12 0.24 0.82 -0.75 4.34 4.52 2d6pA1 ALA 134 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.25 2d6pA1 VAL 135 H 0.06 0.63 0.31 -0.55 8.24 8.69 2d6pA1 VAL 135 HA 0.03 0.43 1.21 -0.75 4.13 5.04 2d6pA1 VAL 135 HB 0.13 -0.06 0.05 -0.04 2.12 2.19 2d6pA1 VAL 135 HG13 0.06 0.02 -0.05 -0.04 0.97 0.95 2d6pA1 VAL 135 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.81 2d6pA1 SER 136 H 0.06 0.60 0.41 -0.55 8.46 8.98 2d6pA1 SER 136 HA 0.05 0.10 0.68 -0.75 4.49 4.56 2d6pA1 SER 136 HB2 0.04 -0.05 0.15 -0.04 3.95 4.04 2d6pA1 SER 136 HB3 0.03 0.09 -0.15 -0.04 3.93 3.86 2d6pA1 GLY 137 H 0.04 0.16 0.17 -0.55 8.43 8.25 2d6pA1 GLY 137 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 2d6pA1 GLY 137 HA3 0.10 0.09 0.76 -0.51 4.01 4.45 2d6pA1 CYS 138 H 0.11 0.78 0.42 -0.55 8.50 9.27 2d6pA1 CYS 138 HA 0.02 0.13 0.44 -0.75 4.58 4.41 2d6pA1 CYS 138 HB2 0.09 0.01 0.29 -0.04 2.97 3.31 2d6pA1 CYS 138 HB3 0.02 -0.08 0.18 -0.04 2.97 3.05 2d6pA1 LEU 139 H -0.02 0.65 0.20 -0.55 8.37 8.65 2d6pA1 LEU 139 HA -0.08 0.06 0.79 -0.75 4.35 4.37 2d6pA1 LEU 139 HB2 -0.21 0.13 -0.02 -0.04 1.64 1.50 2d6pA1 LEU 139 HB3 -0.47 -0.07 -0.37 -0.04 1.64 0.69 2d6pA1 LEU 139 HG -0.11 -0.01 -0.48 -0.04 1.64 1.00 2d6pA1 LEU 139 HD13 -0.48 -0.01 -0.23 -0.04 0.93 0.16 2d6pA1 LEU 139 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.54 2d6pA1 LYS 140 H -0.08 0.56 0.30 -0.55 8.42 8.65 2d6pA1 LYS 140 HA -0.06 0.20 0.70 -0.75 4.32 4.40 2d6pA1 LYS 140 HB2 -0.06 0.08 0.09 -0.04 1.87 1.94 2d6pA1 LYS 140 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 2d6pA1 LYS 140 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 2d6pA1 LYS 140 HG3 -0.11 -0.13 -0.01 -0.04 1.46 1.17 2d6pA1 LYS 140 HD2 -0.08 0.04 -0.16 -0.04 1.69 1.46 2d6pA1 LYS 140 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.56 2d6pA1 LYS 140 HE2 -0.08 -0.04 -0.09 -0.04 2.99 2.74 2d6pA1 LYS 140 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 2d6pA1 LEU 141 H -0.09 0.31 0.11 -0.55 8.37 8.15 2d6pA1 LEU 141 HA -0.23 0.08 1.17 -0.75 4.35 4.62 2d6pA1 LEU 141 HB2 -0.13 0.07 0.01 -0.04 1.64 1.55 2d6pA1 LEU 141 HB3 -0.16 0.07 -0.04 -0.04 1.64 1.47 2d6pA1 LEU 141 HG -0.08 -0.06 -0.33 -0.04 1.64 1.13 2d6pA1 LEU 141 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 2d6pA1 LEU 141 HD23 -0.07 0.01 -0.21 -0.04 0.89 0.58 2d6pA1 SER 142 H -0.29 0.50 0.45 -0.55 8.46 8.57 2d6pA1 SER 142 HA -0.06 0.11 0.86 -0.75 4.49 4.64 2d6pA1 SER 142 HB2 -0.31 0.00 0.03 -0.04 3.95 3.64 2d6pA1 SER 142 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2d6pA1 PHE 143 H -0.40 0.50 0.38 -0.55 8.34 8.26 2d6pA1 PHE 143 HA -0.07 0.25 0.49 -0.75 4.62 4.54 2d6pA1 PHE 143 HB2 -0.04 0.02 0.12 -0.04 3.15 3.21 2d6pA1 PHE 143 HB3 -0.05 0.12 0.07 -0.04 3.06 3.16 2d6pA1 PHE 143 HD2 -0.06 0.04 -0.29 -0.04 7.28 6.93 2d6pA1 PHE 143 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.19 2d6pA1 PHE 143 HZ -0.04 0.01 -0.07 -0.04 7.32 7.17 2d6pA1 ILE 144 H 0.20 0.49 0.28 -0.55 8.25 8.68 2d6pA1 ILE 144 HA 0.04 0.33 0.93 -0.75 4.18 4.72 2d6pA1 ILE 144 HB 0.17 -0.08 0.18 -0.04 1.89 2.12 2d6pA1 ILE 144 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 2d6pA1 ILE 144 HG13 -0.05 -0.01 -0.42 -0.04 1.21 0.70 2d6pA1 ILE 144 HG23 -0.18 -0.00 -0.17 -0.04 0.93 0.54 2d6pA1 ILE 144 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 2d6pA1 THR 145 H 0.04 0.56 0.33 -0.55 8.28 8.67 2d6pA1 THR 145 HA -0.08 0.22 1.11 -0.75 4.39 4.89 2d6pA1 THR 145 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 2d6pA1 THR 145 HG23 -0.11 -0.00 -0.08 -0.04 1.22 0.99 2d6pA1 PHE 146 H 0.14 0.30 0.16 -0.55 8.34 8.38 2d6pA1 PHE 146 HA 0.12 0.30 0.98 -0.75 4.62 5.27 2d6pA1 PHE 146 HB2 0.05 -0.01 0.19 -0.04 3.15 3.34 2d6pA1 PHE 146 HB3 0.09 0.00 0.05 -0.04 3.06 3.16 2d6pA1 PHE 146 HD2 0.09 0.06 -0.12 -0.04 7.28 7.26 2d6pA1 PHE 146 HE2 0.12 0.00 -0.09 -0.04 7.38 7.37 2d6pA1 PHE 146 HZ 0.46 0.00 -0.13 -0.04 7.32 7.61 2d6pA1 GLN 147 H 0.16 0.59 0.35 -0.55 8.47 9.03 2d6pA1 GLN 147 HA 0.12 0.32 0.98 -0.75 4.36 5.03 2d6pA1 GLN 147 HB2 0.05 -0.02 -0.01 -0.04 2.15 2.13 2d6pA1 GLN 147 HB3 0.02 -0.05 -0.17 -0.04 2.02 1.78 2d6pA1 GLN 147 HG2 0.05 0.05 -0.40 -0.04 2.40 2.06 2d6pA1 GLN 147 HG3 0.05 -0.09 -0.52 -0.04 2.39 1.80 2d6pA1 GLN 147 HE21 -0.03 -0.02 -0.10 -0.04 6.97 6.78 2d6pA1 GLN 147 HE22 -0.01 0.06 -0.24 -0.04 7.69 7.45 2d6pA1 THR 148 H 0.12 0.78 0.32 -0.55 8.28 8.94 2d6pA1 THR 148 HA 0.06 0.21 0.87 -0.75 4.39 4.78 2d6pA1 THR 148 HB 0.09 -0.09 -0.19 -0.04 4.32 4.10 2d6pA1 THR 148 HG23 0.11 0.02 0.02 -0.04 1.22 1.33 2d6pA1 GLN 149 H 0.04 0.19 0.06 -0.55 8.47 8.21 2d6pA1 GLN 149 HA -0.08 0.13 0.20 -0.75 4.36 3.86