============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 13 1.040 -2.367 0.611 8.373 -99.200 -91.000 TRP6 13 1.020 -0.195 -0.349 8.365 -99.200 -91.000 TRP 20 1.040 1.691 -5.889 8.008 -99.200 -91.000 TRP6 20 1.020 3.009 -4.003 7.462 -99.200 -91.000 PHE 27 1.000 8.152 -1.983 9.481 -99.200 -91.000 PHE 28 1.000 8.028 -6.427 12.313 -99.200 -91.000 PHE 32 1.000 13.707 -7.737 12.735 -99.200 -91.000 HIS 35 0.900 17.540 1.674 12.971 -99.200 -91.000 PHE 39 1.000 17.345 -10.584 14.403 -99.200 -91.000 PHE 42 1.000 10.943 -7.756 17.341 -99.200 -91.000 PHE 46 1.000 11.965 -13.306 14.547 -99.200 -91.000 PHE 67 1.000 4.787 -2.231 12.990 -99.200 -91.000 TRP 74 1.040 -1.241 4.145 17.868 -99.200 -91.000 TRP6 74 1.020 0.929 3.263 17.520 -99.200 -91.000 PHE 91 1.000 4.263 1.097 20.940 -99.200 -91.000 HIS 95 0.900 6.494 -2.443 22.308 -99.200 -91.000 PHE 109 1.000 5.889 5.311 15.588 -99.200 -91.000 PHE 115 1.000 7.562 -1.746 3.853 -99.200 -91.000 TYR 119 0.840 2.811 -1.041 0.420 -99.200 -91.000 TRP 126 1.040 2.638 6.884 6.412 -99.200 -91.000 TRP6 126 1.020 1.759 5.324 7.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b0bA1 LEU 2 HA -0.07 -0.15 0.22 -0.75 4.35 3.59 1b0bA1 LEU 2 HB2 -0.10 0.04 0.01 -0.04 1.64 1.55 1b0bA1 LEU 2 HB3 -0.08 0.02 0.10 -0.04 1.64 1.63 1b0bA1 LEU 2 HG -0.10 0.01 -0.17 -0.04 1.64 1.33 1b0bA1 LEU 2 HD13 -0.14 -0.04 -0.15 -0.04 0.93 0.56 1b0bA1 LEU 2 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.72 1b0bA1 SER 3 H -0.05 0.02 0.11 -0.55 8.46 7.99 1b0bA1 SER 3 HA -0.04 0.27 0.74 -0.75 4.49 4.71 1b0bA1 SER 3 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.04 1b0bA1 SER 3 HB3 -0.03 0.14 0.13 -0.04 3.93 4.13 1b0bA1 ALA 4 H -0.03 0.21 0.19 -0.55 8.40 8.23 1b0bA1 ALA 4 HA -0.04 0.16 0.42 -0.75 4.34 4.12 1b0bA1 ALA 4 HB3 -0.02 0.04 0.12 -0.04 1.41 1.50 1b0bA1 ALA 5 H -0.03 0.10 -0.12 -0.55 8.40 7.80 1b0bA1 ALA 5 HA -0.02 0.14 0.43 -0.75 4.34 4.13 1b0bA1 ALA 5 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1b0bA1 GLN 6 H -0.04 0.05 -0.23 -0.55 8.47 7.70 1b0bA1 GLN 6 HA -0.06 0.03 0.66 -0.75 4.36 4.24 1b0bA1 GLN 6 HB2 -0.08 0.11 0.12 -0.04 2.15 2.26 1b0bA1 GLN 6 HB3 -0.11 0.05 0.05 -0.04 2.02 1.97 1b0bA1 GLN 6 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.33 1b0bA1 GLN 6 HG3 -0.03 -0.06 0.05 -0.04 2.39 2.31 1b0bA1 GLN 6 HE21 -0.02 0.09 -0.02 -0.04 6.97 6.97 1b0bA1 GLN 6 HE22 -0.01 -0.09 -0.18 -0.04 7.69 7.37 1b0bA1 LYS 7 H -0.09 0.60 -0.15 -0.55 8.42 8.23 1b0bA1 LYS 7 HA -0.18 0.03 0.51 -0.75 4.32 3.92 1b0bA1 LYS 7 HB2 -0.07 0.10 0.11 -0.04 1.87 1.97 1b0bA1 LYS 7 HB3 -0.09 -0.01 -0.03 -0.04 1.79 1.61 1b0bA1 LYS 7 HG2 -0.13 -0.01 -0.03 -0.04 1.46 1.25 1b0bA1 LYS 7 HG3 -0.10 0.10 -0.10 -0.04 1.46 1.32 1b0bA1 LYS 7 HD2 -0.06 -0.08 -0.14 -0.04 1.69 1.36 1b0bA1 LYS 7 HD3 -0.07 -0.08 -0.17 -0.04 1.68 1.32 1b0bA1 LYS 7 HE2 -0.09 0.15 -0.02 -0.04 2.99 2.99 1b0bA1 LYS 7 HE3 -0.07 0.12 -0.16 -0.04 2.99 2.84 1b0bA1 ASP 8 H -0.05 0.54 -0.09 -0.55 8.40 8.25 1b0bA1 ASP 8 HA -0.02 0.05 0.51 -0.75 4.63 4.42 1b0bA1 ASP 8 HB2 -0.02 0.03 0.17 -0.04 2.71 2.85 1b0bA1 ASP 8 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.64 1b0bA1 ASN 9 H -0.03 0.52 -0.15 -0.55 8.53 8.32 1b0bA1 ASN 9 HA 0.05 0.07 0.60 -0.75 4.76 4.72 1b0bA1 ASN 9 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1b0bA1 ASN 9 HB3 -0.02 0.04 0.21 -0.04 2.79 2.98 1b0bA1 ASN 9 HD21 0.15 0.25 0.22 -0.04 7.03 7.60 1b0bA1 ASN 9 HD22 0.09 0.02 0.10 -0.04 7.74 7.91 1b0bA1 VAL 10 H -0.19 0.57 -0.13 -0.55 8.24 7.94 1b0bA1 VAL 10 HA -0.39 -0.02 0.53 -0.75 4.13 3.49 1b0bA1 VAL 10 HB -0.44 0.14 0.19 -0.04 2.12 1.97 1b0bA1 VAL 10 HG13 -1.28 -0.01 -0.09 -0.04 0.97 -0.45 1b0bA1 VAL 10 HG23 -1.13 0.00 -0.12 -0.04 0.95 -0.34 1b0bA1 LYS 11 H -0.08 0.65 -0.05 -0.55 8.42 8.38 1b0bA1 LYS 11 HA 0.10 0.02 0.41 -0.75 4.32 4.09 1b0bA1 LYS 11 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 1b0bA1 LYS 11 HB3 0.04 0.00 0.00 -0.04 1.79 1.79 1b0bA1 LYS 11 HG2 -0.02 0.19 0.10 -0.04 1.46 1.69 1b0bA1 LYS 11 HG3 -0.07 0.20 0.16 -0.04 1.46 1.71 1b0bA1 LYS 11 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1b0bA1 LYS 11 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1b0bA1 LYS 11 HE2 -0.04 -0.08 -0.13 -0.04 2.99 2.70 1b0bA1 LYS 11 HE3 -0.04 0.12 -0.45 -0.04 2.99 2.58 1b0bA1 SER 12 H 0.07 0.52 -0.17 -0.55 8.46 8.33 1b0bA1 SER 12 HA 0.09 0.02 0.46 -0.75 4.49 4.31 1b0bA1 SER 12 HB2 0.08 0.00 0.18 -0.04 3.95 4.16 1b0bA1 SER 12 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 1b0bA1 SER 13 H 0.22 0.66 -0.06 -0.55 8.46 8.74 1b0bA1 SER 13 HA 0.22 0.18 0.67 -0.75 4.49 4.81 1b0bA1 SER 13 HB2 0.39 0.00 -0.08 -0.04 3.95 4.22 1b0bA1 SER 13 HB3 0.30 0.00 -0.12 -0.04 3.93 4.07 1b0bA1 TRP 14 H 0.55 0.66 -0.17 -0.55 7.97 8.46 1b0bA1 TRP 14 HA 0.18 -0.05 0.41 -0.75 4.62 4.40 1b0bA1 TRP 14 HB2 0.46 0.02 0.09 -0.04 3.23 3.76 1b0bA1 TRP 14 HB3 0.11 0.12 0.09 -0.04 3.23 3.52 1b0bA1 TRP 14 HD1 -0.01 0.06 -0.14 -0.04 7.22 7.09 1b0bA1 TRP 14 HE1 -0.17 0.03 -0.07 -0.04 10.20 9.95 1b0bA1 TRP 14 HE3 -0.05 0.01 -0.03 -0.04 7.59 7.48 1b0bA1 TRP 14 HZ2 -0.65 0.03 0.02 -0.04 7.44 6.79 1b0bA1 TRP 14 HZ3 -0.57 0.00 -0.09 -0.04 7.13 6.44 1b0bA1 TRP 14 HH2 -1.85 0.01 -0.09 -0.04 7.19 5.21 1b0bA1 ALA 15 H 0.15 0.49 -0.26 -0.55 8.40 8.23 1b0bA1 ALA 15 HA -0.15 -0.02 0.41 -0.75 4.34 3.82 1b0bA1 ALA 15 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 1b0bA1 LYS 16 H 0.03 0.40 -0.27 -0.55 8.42 8.03 1b0bA1 LYS 16 HA 0.01 0.01 0.55 -0.75 4.32 4.13 1b0bA1 LYS 16 HB2 0.17 0.24 0.28 -0.04 1.87 2.52 1b0bA1 LYS 16 HB3 0.21 -0.08 0.07 -0.04 1.79 1.95 1b0bA1 LYS 16 HG2 0.07 -0.08 0.04 -0.04 1.46 1.44 1b0bA1 LYS 16 HG3 0.08 0.16 0.11 -0.04 1.46 1.76 1b0bA1 LYS 16 HD2 0.13 0.27 0.03 -0.04 1.69 2.09 1b0bA1 LYS 16 HD3 0.10 -0.08 -0.03 -0.04 1.68 1.64 1b0bA1 LYS 16 HE2 0.07 0.00 -0.03 -0.04 2.99 2.98 1b0bA1 LYS 16 HE3 0.07 0.00 -0.05 -0.04 2.99 2.96 1b0bA1 ALA 17 H -0.22 0.58 0.04 -0.55 8.40 8.25 1b0bA1 ALA 17 HA -0.83 0.01 0.44 -0.75 4.34 3.21 1b0bA1 ALA 17 HB3 -0.56 0.00 0.04 -0.04 1.41 0.85 1b0bA1 SER 18 H -0.92 0.79 -0.13 -0.55 8.46 7.66 1b0bA1 SER 18 HA -0.66 -0.05 0.44 -0.75 4.49 3.46 1b0bA1 SER 18 HB2 -1.38 0.00 0.07 -0.04 3.95 2.60 1b0bA1 SER 18 HB3 -0.52 0.00 0.13 -0.04 3.93 3.50 1b0bA1 ALA 19 H -0.19 0.50 -0.25 -0.55 8.40 7.91 1b0bA1 ALA 19 HA -0.04 0.00 0.38 -0.75 4.34 3.93 1b0bA1 ALA 19 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 1b0bA1 ALA 20 H -0.04 0.39 -0.39 -0.55 8.40 7.81 1b0bA1 ALA 20 HA 0.05 0.13 0.76 -0.75 4.34 4.52 1b0bA1 ALA 20 HB3 0.11 0.01 0.13 -0.04 1.41 1.61 1b0bA1 TRP 21 H 0.16 0.56 -0.31 -0.55 7.97 7.83 1b0bA1 TRP 21 HA -0.07 -0.10 0.07 -0.75 4.62 3.77 1b0bA1 TRP 21 HB2 -0.22 0.16 0.17 -0.04 3.23 3.29 1b0bA1 TRP 21 HB3 -0.05 0.05 0.02 -0.04 3.23 3.21 1b0bA1 TRP 21 HD1 0.10 0.03 -0.21 -0.04 7.22 7.10 1b0bA1 TRP 21 HE1 0.30 0.20 0.12 -0.04 10.20 10.78 1b0bA1 TRP 21 HE3 -0.29 0.15 -0.21 -0.04 7.59 7.20 1b0bA1 TRP 21 HZ2 -0.17 0.00 -0.03 -0.04 7.44 7.20 1b0bA1 TRP 21 HZ3 -0.03 0.01 -0.15 -0.04 7.13 6.91 1b0bA1 TRP 21 HH2 -0.70 -0.01 -0.08 -0.04 7.19 6.36 1b0bA1 GLY 22 H 0.10 0.21 -0.27 -0.55 8.43 7.92 1b0bA1 GLY 22 HA2 0.03 0.06 0.44 -0.51 4.01 4.04 1b0bA1 GLY 22 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 1b0bA1 THR 23 H -0.01 0.39 -0.12 -0.55 8.28 7.99 1b0bA1 THR 23 HA -0.05 0.23 0.97 -0.75 4.39 4.78 1b0bA1 THR 23 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 1b0bA1 THR 23 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 1b0bA1 ALA 24 H -0.06 0.56 0.15 -0.55 8.40 8.50 1b0bA1 ALA 24 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1b0bA1 ALA 24 HB3 0.14 0.01 -0.04 -0.04 1.41 1.48 1b0bA1 GLY 25 H -0.86 0.58 -0.07 -0.55 8.43 7.54 1b0bA1 GLY 25 HA2 -2.37 -0.03 0.35 -0.51 4.01 1.45 1b0bA1 GLY 25 HA3 -1.68 0.13 0.31 -0.51 4.01 2.26 1b0bA1 PRO 26 HA -0.10 -0.01 0.50 -0.51 4.44 4.32 1b0bA1 PRO 26 HB2 -0.10 0.06 0.01 -0.04 2.28 2.21 1b0bA1 PRO 26 HB3 -0.08 0.16 0.11 -0.04 2.02 2.16 1b0bA1 PRO 26 HG2 -0.09 0.15 0.07 -0.04 2.03 2.12 1b0bA1 PRO 26 HG3 -0.10 -0.02 -0.04 -0.04 2.03 1.84 1b0bA1 PRO 26 HD2 -0.25 0.11 -0.45 -0.04 3.68 3.04 1b0bA1 PRO 26 HD3 -0.31 0.14 0.00 -0.04 3.65 3.44 1b0bA1 GLU 27 H -0.16 0.36 -0.40 -0.55 8.60 7.84 1b0bA1 GLU 27 HA -0.08 0.01 0.47 -0.75 4.29 3.95 1b0bA1 GLU 27 HB2 0.18 0.11 0.14 -0.04 2.09 2.48 1b0bA1 GLU 27 HB3 0.14 -0.06 0.03 -0.04 1.99 2.07 1b0bA1 GLU 27 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1b0bA1 GLU 27 HG3 0.03 0.02 0.00 -0.04 2.34 2.36 1b0bA1 PHE 28 H -0.42 0.68 -0.02 -0.55 8.34 8.03 1b0bA1 PHE 28 HA -0.91 -0.01 0.45 -0.75 4.62 3.40 1b0bA1 PHE 28 HB2 -1.98 -0.01 0.06 -0.04 3.15 1.17 1b0bA1 PHE 28 HB3 -1.02 0.16 0.19 -0.04 3.06 2.35 1b0bA1 PHE 28 HD2 -0.92 0.04 -0.08 -0.04 7.28 6.28 1b0bA1 PHE 28 HE2 -1.12 -0.02 -0.14 -0.04 7.38 6.05 1b0bA1 PHE 28 HZ -0.32 0.02 -0.04 -0.04 7.32 6.93 1b0bA1 PHE 29 H -0.29 0.64 -0.09 -0.55 8.34 8.04 1b0bA1 PHE 29 HA -1.13 -0.02 0.44 -0.75 4.62 3.16 1b0bA1 PHE 29 HB2 -0.44 0.14 0.11 -0.04 3.15 2.92 1b0bA1 PHE 29 HB3 -0.95 -0.05 -0.06 -0.04 3.06 1.96 1b0bA1 PHE 29 HD2 -0.52 0.09 -0.05 -0.04 7.28 6.76 1b0bA1 PHE 29 HE2 0.07 -0.00 -0.07 -0.04 7.38 7.33 1b0bA1 PHE 29 HZ 0.22 -0.00 -0.07 -0.04 7.32 7.42 1b0bA1 MET 30 H -0.28 0.57 -0.22 -0.55 8.47 7.98 1b0bA1 MET 30 HA -0.19 -0.01 0.43 -0.75 4.52 3.99 1b0bA1 MET 30 HB2 -0.12 0.12 0.14 -0.04 2.15 2.25 1b0bA1 MET 30 HB3 -0.09 -0.07 0.04 -0.04 2.03 1.87 1b0bA1 MET 30 HG2 -0.12 0.35 0.09 -0.04 2.63 2.90 1b0bA1 MET 30 HG3 -0.08 -0.05 0.00 -0.04 2.56 2.39 1b0bA1 MET 30 HE3 -0.09 0.02 -0.02 -0.04 2.10 1.96 1b0bA1 ALA 31 H -0.29 0.56 -0.19 -0.55 8.40 7.94 1b0bA1 ALA 31 HA -0.09 0.00 0.36 -0.75 4.34 3.86 1b0bA1 ALA 31 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 1b0bA1 LEU 32 H -0.64 0.60 -0.13 -0.55 8.37 7.66 1b0bA1 LEU 32 HA -0.11 -0.01 0.41 -0.75 4.35 3.89 1b0bA1 LEU 32 HB2 -1.00 0.02 0.09 -0.04 1.64 0.71 1b0bA1 LEU 32 HB3 -0.84 0.14 0.19 -0.04 1.64 1.08 1b0bA1 LEU 32 HG 0.07 -0.02 -0.23 -0.04 1.64 1.42 1b0bA1 LEU 32 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 1b0bA1 LEU 32 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.55 1b0bA1 PHE 33 H -0.33 0.76 -0.08 -0.55 8.34 8.14 1b0bA1 PHE 33 HA 0.10 0.01 0.40 -0.75 4.62 4.38 1b0bA1 PHE 33 HB2 -0.13 0.09 0.10 -0.04 3.15 3.17 1b0bA1 PHE 33 HB3 -0.16 -0.10 -0.02 -0.04 3.06 2.74 1b0bA1 PHE 33 HD2 0.05 -0.05 -0.13 -0.04 7.28 7.11 1b0bA1 PHE 33 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.27 1b0bA1 PHE 33 HZ -0.49 -0.01 -0.08 -0.04 7.32 6.70 1b0bA1 ASP 34 H -0.01 0.73 -0.15 -0.55 8.40 8.43 1b0bA1 ASP 34 HA -0.03 -0.02 0.54 -0.75 4.63 4.37 1b0bA1 ASP 34 HB2 -0.05 0.13 0.16 -0.04 2.71 2.90 1b0bA1 ASP 34 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 1b0bA1 ALA 35 H -0.04 0.45 -0.28 -0.55 8.40 7.98 1b0bA1 ALA 35 HA -0.17 0.04 0.47 -0.75 4.34 3.93 1b0bA1 ALA 35 HB3 -0.18 -0.01 0.06 -0.04 1.41 1.24 1b0bA1 HIS 36 H 0.07 0.46 -0.30 -0.55 8.41 8.09 1b0bA1 HIS 36 HA 0.07 0.11 0.84 -0.75 4.63 4.89 1b0bA1 HIS 36 HB2 0.13 0.07 0.17 -0.04 3.26 3.59 1b0bA1 HIS 36 HB3 0.11 -0.17 0.10 -0.04 3.20 3.20 1b0bA1 HIS 36 HD2 0.04 0.06 -0.08 -0.04 6.97 6.94 1b0bA1 HIS 36 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.73 1b0bA1 ASP 37 H 0.08 0.24 0.03 -0.55 8.40 8.21 1b0bA1 ASP 37 HA 0.16 0.17 0.48 -0.75 4.63 4.68 1b0bA1 ASP 37 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 1b0bA1 ASP 37 HB3 0.08 -0.02 0.07 -0.04 2.70 2.78 1b0bA1 ASP 38 H 0.15 0.09 -0.25 -0.55 8.40 7.85 1b0bA1 ASP 38 HA 0.09 0.11 0.42 -0.75 4.63 4.50 1b0bA1 ASP 38 HB2 0.08 0.05 0.01 -0.04 2.71 2.81 1b0bA1 ASP 38 HB3 0.08 0.04 0.06 -0.04 2.70 2.84 1b0bA1 VAL 39 H 0.24 0.24 -0.32 -0.55 8.24 7.85 1b0bA1 VAL 39 HA 0.21 0.06 0.53 -0.75 4.13 4.17 1b0bA1 VAL 39 HB 0.37 0.27 0.12 -0.04 2.12 2.84 1b0bA1 VAL 39 HG13 0.52 -0.01 -0.14 -0.04 0.97 1.30 1b0bA1 VAL 39 HG23 0.14 -0.03 0.01 -0.04 0.95 1.03 1b0bA1 PHE 40 H 0.34 0.38 -0.08 -0.55 8.34 8.43 1b0bA1 PHE 40 HA -0.42 0.01 0.23 -0.75 4.62 3.68 1b0bA1 PHE 40 HB2 -0.27 -0.01 0.15 -0.04 3.15 2.97 1b0bA1 PHE 40 HB3 -0.08 0.18 0.21 -0.04 3.06 3.34 1b0bA1 PHE 40 HD2 -1.18 0.03 -0.04 -0.04 7.28 6.04 1b0bA1 PHE 40 HE2 -0.35 0.01 -0.07 -0.04 7.38 6.93 1b0bA1 PHE 40 HZ -0.18 0.22 -0.27 -0.04 7.32 7.05 1b0bA1 ALA 41 H 0.10 0.33 -0.39 -0.55 8.40 7.89 1b0bA1 ALA 41 HA -0.18 -0.01 0.16 -0.75 4.34 3.56 1b0bA1 ALA 41 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1b0bA1 LYS 42 H -0.02 0.40 -0.28 -0.55 8.42 7.96 1b0bA1 LYS 42 HA -0.13 0.07 0.57 -0.75 4.32 4.08 1b0bA1 LYS 42 HB2 -0.12 0.13 0.12 -0.04 1.87 1.95 1b0bA1 LYS 42 HB3 -0.25 -0.03 0.10 -0.04 1.79 1.57 1b0bA1 LYS 42 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 1b0bA1 LYS 42 HG3 -0.03 -0.10 0.03 -0.04 1.46 1.32 1b0bA1 LYS 42 HD2 -0.09 0.03 0.00 -0.04 1.69 1.59 1b0bA1 LYS 42 HD3 -0.09 -0.03 0.08 -0.04 1.68 1.60 1b0bA1 LYS 42 HE2 -0.02 0.00 -0.21 -0.04 2.99 2.72 1b0bA1 LYS 42 HE3 -0.04 0.00 0.00 -0.04 2.99 2.91 1b0bA1 PHE 43 H -0.10 0.63 -0.34 -0.55 8.34 7.98 1b0bA1 PHE 43 HA -0.15 0.09 0.72 -0.75 4.62 4.52 1b0bA1 PHE 43 HB2 -0.27 0.19 0.10 -0.04 3.15 3.13 1b0bA1 PHE 43 HB3 -0.18 -0.13 0.13 -0.04 3.06 2.84 1b0bA1 PHE 43 HD2 -0.00 0.06 -0.06 -0.04 7.28 7.24 1b0bA1 PHE 43 HE2 0.29 -0.02 -0.08 -0.04 7.38 7.53 1b0bA1 PHE 43 HZ 0.51 -0.02 -0.07 -0.04 7.32 7.70 1b0bA1 SER 44 H -0.17 0.49 -0.33 -0.55 8.46 7.90 1b0bA1 SER 44 HA -0.13 0.02 0.08 -0.75 4.49 3.71 1b0bA1 SER 44 HB2 -0.08 -0.06 0.09 -0.04 3.95 3.85 1b0bA1 SER 44 HB3 -0.20 0.07 0.11 -0.04 3.93 3.87 1b0bA1 GLY 45 H -0.10 0.18 -0.28 -0.55 8.43 7.69 1b0bA1 GLY 45 HA2 -0.04 0.10 0.42 -0.51 4.01 3.97 1b0bA1 GLY 45 HA3 -0.07 0.06 0.32 -0.51 4.01 3.81 1b0bA1 LEU 46 H -0.12 0.12 -0.15 -0.55 8.37 7.67 1b0bA1 LEU 46 HA -0.13 0.04 0.34 -0.75 4.35 3.85 1b0bA1 LEU 46 HB2 -0.15 -0.00 0.10 -0.04 1.64 1.54 1b0bA1 LEU 46 HB3 -0.36 0.13 0.12 -0.04 1.64 1.49 1b0bA1 LEU 46 HG -0.77 -0.03 -0.37 -0.04 1.64 0.43 1b0bA1 LEU 46 HD13 -0.14 -0.00 0.04 -0.04 0.93 0.78 1b0bA1 LEU 46 HD23 -0.43 0.02 -0.07 -0.04 0.89 0.37 1b0bA1 PHE 47 H -0.10 0.56 -0.17 -0.55 8.34 8.08 1b0bA1 PHE 47 HA 0.01 0.09 0.63 -0.75 4.62 4.60 1b0bA1 PHE 47 HB2 -0.06 0.08 -0.03 -0.04 3.15 3.09 1b0bA1 PHE 47 HB3 0.05 -0.06 0.08 -0.04 3.06 3.08 1b0bA1 PHE 47 HD2 -0.08 0.03 -0.07 -0.04 7.28 7.12 1b0bA1 PHE 47 HE2 -0.04 -0.08 -0.10 -0.04 7.38 7.12 1b0bA1 PHE 47 HZ -0.07 -0.00 -0.10 -0.04 7.32 7.11 1b0bA1 SER 48 H 0.02 0.43 -0.66 -0.55 8.46 7.71 1b0bA1 SER 48 HA 0.02 0.09 0.31 -0.75 4.49 4.15 1b0bA1 SER 48 HB2 0.05 0.02 0.02 -0.04 3.95 4.00 1b0bA1 SER 48 HB3 0.02 -0.05 0.15 -0.04 3.93 4.02 1b0bA1 GLY 49 H 0.04 0.34 -0.18 -0.55 8.43 8.08 1b0bA1 GLY 49 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 1b0bA1 GLY 49 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1b0bA1 ALA 50 H 0.11 0.38 -0.53 -0.55 8.40 7.81 1b0bA1 ALA 50 HA 0.05 0.00 0.41 -0.75 4.34 4.06 1b0bA1 ALA 50 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 1b0bA1 ALA 51 H 0.03 0.10 0.13 -0.55 8.40 8.11 1b0bA1 ALA 51 HA 0.08 0.12 0.47 -0.75 4.34 4.26 1b0bA1 ALA 51 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1b0bA1 LYS 52 H -0.24 0.19 0.14 -0.55 8.42 7.96 1b0bA1 LYS 52 HA -0.88 0.09 0.26 -0.75 4.32 3.04 1b0bA1 LYS 52 HB2 -1.15 0.06 0.12 -0.04 1.87 0.86 1b0bA1 LYS 52 HB3 -0.39 -0.03 0.12 -0.04 1.79 1.44 1b0bA1 LYS 52 HG2 -0.35 -0.01 -0.16 -0.04 1.46 0.90 1b0bA1 LYS 52 HG3 -0.91 -0.00 -0.01 -0.04 1.46 0.49 1b0bA1 LYS 52 HD2 -0.20 -0.01 -0.09 -0.04 1.69 1.35 1b0bA1 LYS 52 HD3 -0.14 0.00 -0.33 -0.04 1.68 1.17 1b0bA1 LYS 52 HE2 -0.35 -0.03 -0.02 -0.04 2.99 2.55 1b0bA1 LYS 52 HE3 -0.26 -0.06 0.01 -0.04 2.99 2.64 1b0bA1 GLY 53 H -0.16 0.07 -0.26 -0.55 8.43 7.53 1b0bA1 GLY 53 HA2 -0.12 0.08 0.27 -0.51 4.01 3.73 1b0bA1 GLY 53 HA3 -0.10 0.03 0.29 -0.51 4.01 3.72 1b0bA1 THR 54 H -0.12 0.55 -0.57 -0.55 8.28 7.59 1b0bA1 THR 54 HA -0.06 0.20 0.96 -0.75 4.39 4.73 1b0bA1 THR 54 HB -0.03 -0.01 0.09 -0.04 4.32 4.32 1b0bA1 THR 54 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 1b0bA1 VAL 55 H -0.18 0.45 -0.01 -0.55 8.24 7.95 1b0bA1 VAL 55 HA -0.16 0.15 0.32 -0.75 4.13 3.68 1b0bA1 VAL 55 HB -1.12 -0.07 0.04 -0.04 2.12 0.92 1b0bA1 VAL 55 HG13 -0.38 0.05 -0.17 -0.04 0.97 0.43 1b0bA1 VAL 55 HG23 -0.31 0.08 -0.04 -0.04 0.95 0.63 1b0bA1 LYS 56 H -0.10 0.16 -0.19 -0.55 8.42 7.73 1b0bA1 LYS 56 HA -0.07 0.05 0.23 -0.75 4.32 3.78 1b0bA1 LYS 56 HB2 -0.07 0.01 0.03 -0.04 1.87 1.80 1b0bA1 LYS 56 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.64 1b0bA1 LYS 56 HG2 -0.05 0.03 -0.27 -0.04 1.46 1.13 1b0bA1 LYS 56 HG3 -0.07 0.02 -0.10 -0.04 1.46 1.27 1b0bA1 LYS 56 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 1b0bA1 LYS 56 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 1b0bA1 LYS 56 HE2 -0.05 0.03 -0.10 -0.04 2.99 2.83 1b0bA1 LYS 56 HE3 -0.05 -0.03 -0.16 -0.04 2.99 2.71 1b0bA1 ASN 57 H -0.04 0.12 -0.23 -0.55 8.53 7.84 1b0bA1 ASN 57 HA -0.02 0.22 0.73 -0.75 4.76 4.93 1b0bA1 ASN 57 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 1b0bA1 ASN 57 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 1b0bA1 ASN 57 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.89 1b0bA1 ASN 57 HD22 -0.03 0.11 -0.05 -0.04 7.74 7.74 1b0bA1 THR 58 H 0.01 0.39 -0.38 -0.55 8.28 7.75 1b0bA1 THR 58 HA 0.03 0.19 0.39 -0.75 4.39 4.25 1b0bA1 THR 58 HB 0.11 -0.07 0.11 -0.04 4.32 4.44 1b0bA1 THR 58 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1b0bA1 PRO 59 HA 0.03 0.11 0.51 -0.51 4.44 4.57 1b0bA1 PRO 59 HB2 0.03 0.03 0.05 -0.04 2.28 2.36 1b0bA1 PRO 59 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1b0bA1 PRO 59 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1b0bA1 PRO 59 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1b0bA1 PRO 59 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1b0bA1 PRO 59 HD3 0.03 0.22 0.25 -0.04 3.65 4.11 1b0bA1 GLU 60 H 0.09 0.17 -0.14 -0.55 8.60 8.17 1b0bA1 GLU 60 HA -0.01 0.08 0.41 -0.75 4.29 4.02 1b0bA1 GLU 60 HB2 0.20 -0.03 0.02 -0.04 2.09 2.24 1b0bA1 GLU 60 HB3 -0.20 0.01 -0.08 -0.04 1.99 1.68 1b0bA1 GLU 60 HG2 -0.03 0.43 0.07 -0.04 2.34 2.76 1b0bA1 GLU 60 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1b0bA1 MET 61 H 0.21 0.14 -0.28 -0.55 8.47 8.00 1b0bA1 MET 61 HA 0.05 0.01 0.50 -0.75 4.52 4.33 1b0bA1 MET 61 HB2 0.18 0.03 0.08 -0.04 2.15 2.40 1b0bA1 MET 61 HB3 0.06 0.15 0.07 -0.04 2.03 2.27 1b0bA1 MET 61 HG2 -0.04 0.20 0.11 -0.04 2.63 2.86 1b0bA1 MET 61 HG3 -0.06 -0.03 -0.23 -0.04 2.56 2.20 1b0bA1 MET 61 HE3 -0.01 0.03 -0.10 -0.04 2.10 1.97 1b0bA1 ALA 62 H 0.03 0.44 -0.17 -0.55 8.40 8.15 1b0bA1 ALA 62 HA 0.00 0.05 0.47 -0.75 4.34 4.11 1b0bA1 ALA 62 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1b0bA1 ALA 63 H 0.02 0.51 -0.17 -0.55 8.40 8.21 1b0bA1 ALA 63 HA 0.05 0.02 0.44 -0.75 4.34 4.09 1b0bA1 ALA 63 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1b0bA1 GLN 64 H -0.05 0.59 -0.15 -0.55 8.47 8.32 1b0bA1 GLN 64 HA 0.04 -0.01 0.39 -0.75 4.36 4.03 1b0bA1 GLN 64 HB2 -0.18 0.12 0.12 -0.04 2.15 2.17 1b0bA1 GLN 64 HB3 -0.47 0.05 0.08 -0.04 2.02 1.63 1b0bA1 GLN 64 HG2 -0.29 -0.00 -0.03 -0.04 2.40 2.04 1b0bA1 GLN 64 HG3 -0.21 -0.06 -0.06 -0.04 2.39 2.02 1b0bA1 GLN 64 HE21 0.09 0.00 -0.02 -0.04 6.97 7.00 1b0bA1 GLN 64 HE22 -0.01 0.06 -0.00 -0.04 7.69 7.70 1b0bA1 ALA 65 H -0.04 0.71 -0.15 -0.55 8.40 8.38 1b0bA1 ALA 65 HA 0.58 -0.04 0.40 -0.75 4.34 4.53 1b0bA1 ALA 65 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1b0bA1 GLN 66 H 0.18 0.46 -0.31 -0.55 8.47 8.25 1b0bA1 GLN 66 HA 0.28 -0.02 0.40 -0.75 4.36 4.27 1b0bA1 GLN 66 HB2 0.14 0.01 0.09 -0.04 2.15 2.35 1b0bA1 GLN 66 HB3 0.12 0.20 0.20 -0.04 2.02 2.50 1b0bA1 GLN 66 HG2 0.09 -0.01 -0.22 -0.04 2.40 2.21 1b0bA1 GLN 66 HG3 0.10 -0.05 -0.00 -0.04 2.39 2.39 1b0bA1 GLN 66 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 1b0bA1 GLN 66 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.69 1b0bA1 SER 67 H 0.18 0.54 -0.09 -0.55 8.46 8.54 1b0bA1 SER 67 HA 0.10 0.01 0.46 -0.75 4.49 4.30 1b0bA1 SER 67 HB2 0.21 0.10 0.18 -0.04 3.95 4.40 1b0bA1 SER 67 HB3 0.15 -0.05 -0.01 -0.04 3.93 3.97 1b0bA1 PHE 68 H 0.48 0.68 -0.06 -0.55 8.34 8.89 1b0bA1 PHE 68 HA 0.11 -0.02 0.45 -0.75 4.62 4.41 1b0bA1 PHE 68 HB2 0.62 0.05 0.10 -0.04 3.15 3.88 1b0bA1 PHE 68 HB3 0.62 0.12 0.15 -0.04 3.06 3.90 1b0bA1 PHE 68 HD2 0.27 0.03 -0.14 -0.04 7.28 7.40 1b0bA1 PHE 68 HE2 -0.19 -0.02 -0.08 -0.04 7.38 7.06 1b0bA1 PHE 68 HZ -0.27 -0.01 -0.09 -0.04 7.32 6.90 1b0bA1 LYS 69 H 0.41 0.60 -0.17 -0.55 8.42 8.70 1b0bA1 LYS 69 HA 0.02 -0.06 0.36 -0.75 4.32 3.88 1b0bA1 LYS 69 HB2 -0.63 -0.02 0.07 -0.04 1.87 1.26 1b0bA1 LYS 69 HB3 0.12 0.16 0.13 -0.04 1.79 2.15 1b0bA1 LYS 69 HG2 0.03 0.02 -0.34 -0.04 1.46 1.13 1b0bA1 LYS 69 HG3 0.04 -0.09 -0.03 -0.04 1.46 1.34 1b0bA1 LYS 69 HD2 -0.30 -0.03 0.01 -0.04 1.69 1.33 1b0bA1 LYS 69 HD3 0.10 0.02 -0.04 -0.04 1.68 1.72 1b0bA1 LYS 69 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 1b0bA1 LYS 69 HE3 -0.09 -0.05 -0.03 -0.04 2.99 2.77 1b0bA1 GLY 70 H 0.03 0.55 -0.24 -0.55 8.43 8.23 1b0bA1 GLY 70 HA2 -0.03 0.00 0.43 -0.51 4.01 3.90 1b0bA1 GLY 70 HA3 -0.05 0.08 0.32 -0.51 4.01 3.85 1b0bA1 LEU 71 H -0.29 0.42 -0.22 -0.55 8.37 7.74 1b0bA1 LEU 71 HA -0.54 0.05 0.53 -0.75 4.35 3.65 1b0bA1 LEU 71 HB2 -0.47 0.03 0.08 -0.04 1.64 1.24 1b0bA1 LEU 71 HB3 -0.77 0.11 0.14 -0.04 1.64 1.08 1b0bA1 LEU 71 HG -2.59 -0.03 -0.18 -0.04 1.64 -1.21 1b0bA1 LEU 71 HD13 -0.97 -0.02 0.02 -0.04 0.93 -0.08 1b0bA1 LEU 71 HD23 -0.81 0.00 -0.03 -0.04 0.89 0.01 1b0bA1 VAL 72 H -0.63 0.54 0.00 -0.55 8.24 7.60 1b0bA1 VAL 72 HA -0.34 -0.02 0.34 -0.75 4.13 3.35 1b0bA1 VAL 72 HB -0.95 0.09 0.11 -0.04 2.12 1.33 1b0bA1 VAL 72 HG13 -1.42 -0.02 -0.10 -0.04 0.97 -0.61 1b0bA1 VAL 72 HG23 -0.78 0.03 -0.00 -0.04 0.95 0.15 1b0bA1 SER 73 H -0.18 0.70 -0.22 -0.55 8.46 8.21 1b0bA1 SER 73 HA 0.03 -0.03 0.34 -0.75 4.49 4.07 1b0bA1 SER 73 HB2 0.02 0.15 0.10 -0.04 3.95 4.18 1b0bA1 SER 73 HB3 0.10 -0.06 -0.03 -0.04 3.93 3.90 1b0bA1 ASN 74 H -0.23 0.41 -0.27 -0.55 8.53 7.90 1b0bA1 ASN 74 HA -0.07 0.02 0.48 -0.75 4.76 4.44 1b0bA1 ASN 74 HB2 -0.18 0.08 0.15 -0.04 2.88 2.89 1b0bA1 ASN 74 HB3 -0.36 0.06 0.16 -0.04 2.79 2.60 1b0bA1 ASN 74 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.89 1b0bA1 ASN 74 HD22 -0.08 0.02 0.01 -0.04 7.74 7.65 1b0bA1 TRP 75 H -0.24 0.59 -0.09 -0.55 7.97 7.68 1b0bA1 TRP 75 HA -0.13 -0.01 0.30 -0.75 4.62 4.03 1b0bA1 TRP 75 HB2 -0.26 0.13 0.15 -0.04 3.23 3.22 1b0bA1 TRP 75 HB3 -0.19 -0.06 -0.07 -0.04 3.23 2.86 1b0bA1 TRP 75 HD1 -0.11 -0.02 -0.04 -0.04 7.22 7.01 1b0bA1 TRP 75 HE1 -0.09 -0.03 -0.14 -0.04 10.20 9.90 1b0bA1 TRP 75 HE3 -0.26 -0.00 -0.07 -0.04 7.59 7.22 1b0bA1 TRP 75 HZ2 -0.50 0.01 -0.10 -0.04 7.44 6.80 1b0bA1 TRP 75 HZ3 -0.40 -0.02 -0.09 -0.04 7.13 6.58 1b0bA1 TRP 75 HH2 -1.22 -0.01 -0.08 -0.04 7.19 5.83 1b0bA1 VAL 76 H -0.04 0.64 -0.12 -0.55 8.24 8.18 1b0bA1 VAL 76 HA -0.10 -0.04 0.31 -0.75 4.13 3.55 1b0bA1 VAL 76 HB -0.14 0.00 0.11 -0.04 2.12 2.05 1b0bA1 VAL 76 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 1b0bA1 VAL 76 HG23 -0.29 -0.04 -0.04 -0.04 0.95 0.54 1b0bA1 ASP 77 H 0.00 0.45 -0.46 -0.55 8.40 7.84 1b0bA1 ASP 77 HA 0.01 0.04 0.58 -0.75 4.63 4.51 1b0bA1 ASP 77 HB2 0.00 0.13 0.10 -0.04 2.71 2.91 1b0bA1 ASP 77 HB3 0.01 -0.10 0.14 -0.04 2.70 2.71 1b0bA1 ASN 78 H 0.01 0.61 -0.44 -0.55 8.53 8.16 1b0bA1 ASN 78 HA -0.00 0.13 0.93 -0.75 4.76 5.06 1b0bA1 ASN 78 HB2 0.05 0.17 0.06 -0.04 2.88 3.12 1b0bA1 ASN 78 HB3 0.02 -0.16 0.20 -0.04 2.79 2.81 1b0bA1 ASN 78 HD21 0.00 -0.06 -0.10 -0.04 7.03 6.83 1b0bA1 ASN 78 HD22 0.02 0.62 -0.01 -0.04 7.74 8.32 1b0bA1 LEU 79 H -0.04 0.28 -0.14 -0.55 8.37 7.93 1b0bA1 LEU 79 HA -0.08 0.12 0.28 -0.75 4.35 3.91 1b0bA1 LEU 79 HB2 -0.08 0.01 0.06 -0.04 1.64 1.59 1b0bA1 LEU 79 HB3 -0.11 -0.04 0.10 -0.04 1.64 1.55 1b0bA1 LEU 79 HG -0.09 0.15 0.07 -0.04 1.64 1.73 1b0bA1 LEU 79 HD13 -0.19 -0.02 0.06 -0.04 0.93 0.74 1b0bA1 LEU 79 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.56 1b0bA1 ASP 80 H -0.03 0.10 -0.42 -0.55 8.40 7.50 1b0bA1 ASP 80 HA -0.04 0.23 0.88 -0.75 4.63 4.95 1b0bA1 ASP 80 HB2 -0.02 0.02 0.00 -0.04 2.71 2.67 1b0bA1 ASP 80 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.79 1b0bA1 ASN 81 H -0.03 0.57 -0.33 -0.55 8.53 8.19 1b0bA1 ASN 81 HA -0.02 0.16 0.93 -0.75 4.76 5.08 1b0bA1 ASN 81 HB2 -0.01 0.03 -0.10 -0.04 2.88 2.75 1b0bA1 ASN 81 HB3 -0.00 0.14 0.24 -0.04 2.79 3.13 1b0bA1 ASN 81 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1b0bA1 ASN 81 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 1b0bA1 ALA 82 H -0.03 0.28 0.03 -0.55 8.40 8.14 1b0bA1 ALA 82 HA -0.04 0.12 0.41 -0.75 4.34 4.08 1b0bA1 ALA 82 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1b0bA1 GLY 83 H -0.01 0.10 -0.17 -0.55 8.43 7.80 1b0bA1 GLY 83 HA2 0.00 0.12 0.39 -0.51 4.01 4.01 1b0bA1 GLY 83 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 1b0bA1 ALA 84 H 0.01 0.10 -0.23 -0.55 8.40 7.73 1b0bA1 ALA 84 HA 0.03 0.05 0.36 -0.75 4.34 4.03 1b0bA1 ALA 84 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 1b0bA1 LEU 85 H 0.02 0.55 -0.09 -0.55 8.37 8.30 1b0bA1 LEU 85 HA 0.17 0.02 0.41 -0.75 4.35 4.20 1b0bA1 LEU 85 HB2 -0.04 0.06 0.15 -0.04 1.64 1.77 1b0bA1 LEU 85 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.46 1b0bA1 LEU 85 HG -0.01 0.23 0.04 -0.04 1.64 1.86 1b0bA1 LEU 85 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.61 1b0bA1 LEU 85 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1b0bA1 GLU 86 H 0.02 0.63 -0.16 -0.55 8.60 8.55 1b0bA1 GLU 86 HA 0.03 0.02 0.24 -0.75 4.29 3.82 1b0bA1 GLU 86 HB2 0.02 0.10 0.15 -0.04 2.09 2.31 1b0bA1 GLU 86 HB3 0.02 -0.03 -0.06 -0.04 1.99 1.88 1b0bA1 GLU 86 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1b0bA1 GLU 86 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 1b0bA1 GLY 87 H 0.05 0.46 -0.21 -0.55 8.43 8.18 1b0bA1 GLY 87 HA2 0.05 0.02 0.49 -0.51 4.01 4.06 1b0bA1 GLY 87 HA3 0.05 0.05 0.36 -0.51 4.01 3.95 1b0bA1 GLN 88 H 0.12 0.53 -0.12 -0.55 8.47 8.45 1b0bA1 GLN 88 HA 0.08 0.01 0.39 -0.75 4.36 4.08 1b0bA1 GLN 88 HB2 0.30 0.13 0.15 -0.04 2.15 2.69 1b0bA1 GLN 88 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.91 1b0bA1 GLN 88 HG2 0.04 0.07 0.05 -0.04 2.40 2.52 1b0bA1 GLN 88 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 1b0bA1 GLN 88 HE21 -0.14 -0.00 -0.00 -0.04 6.97 6.79 1b0bA1 GLN 88 HE22 -0.21 -0.02 0.03 -0.04 7.69 7.45 1b0bA1 CYS 89 H 0.27 0.62 -0.10 -0.55 8.50 8.74 1b0bA1 CYS 89 HA 0.55 -0.05 0.45 -0.75 4.58 4.77 1b0bA1 CYS 89 HB2 0.12 0.12 0.05 -0.04 2.97 3.22 1b0bA1 CYS 89 HB3 0.17 -0.03 -0.18 -0.04 2.97 2.89 1b0bA1 LYS 90 H 0.14 0.56 -0.23 -0.55 8.42 8.33 1b0bA1 LYS 90 HA 0.09 0.05 0.50 -0.75 4.32 4.21 1b0bA1 LYS 90 HB2 0.06 0.08 0.14 -0.04 1.87 2.11 1b0bA1 LYS 90 HB3 0.07 0.09 0.18 -0.04 1.79 2.10 1b0bA1 LYS 90 HG2 0.05 -0.04 -0.15 -0.04 1.46 1.27 1b0bA1 LYS 90 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 1b0bA1 LYS 90 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1b0bA1 LYS 90 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1b0bA1 LYS 90 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 1b0bA1 LYS 90 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1b0bA1 THR 91 H 0.12 0.41 -0.14 -0.55 8.28 8.12 1b0bA1 THR 91 HA 0.07 0.03 0.43 -0.75 4.39 4.17 1b0bA1 THR 91 HB 0.10 0.10 0.16 -0.04 4.32 4.63 1b0bA1 THR 91 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1b0bA1 PHE 92 H 0.31 0.50 -0.14 -0.55 8.34 8.46 1b0bA1 PHE 92 HA 0.16 -0.01 0.37 -0.75 4.62 4.37 1b0bA1 PHE 92 HB2 0.07 0.00 0.10 -0.04 3.15 3.28 1b0bA1 PHE 92 HB3 0.21 0.11 0.23 -0.04 3.06 3.57 1b0bA1 PHE 92 HD2 0.15 0.03 -0.01 -0.04 7.28 7.41 1b0bA1 PHE 92 HE2 -0.20 -0.02 -0.08 -0.04 7.38 7.04 1b0bA1 PHE 92 HZ -0.14 -0.04 -0.07 -0.04 7.32 7.03 1b0bA1 ALA 93 H 0.17 0.74 -0.11 -0.55 8.40 8.66 1b0bA1 ALA 93 HA -0.26 -0.09 0.36 -0.75 4.34 3.60 1b0bA1 ALA 93 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1b0bA1 ALA 94 H 0.04 0.60 -0.14 -0.55 8.40 8.35 1b0bA1 ALA 94 HA -0.00 0.05 0.53 -0.75 4.34 4.17 1b0bA1 ALA 94 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1b0bA1 ASN 95 H 0.04 0.56 -0.13 -0.55 8.53 8.46 1b0bA1 ASN 95 HA -0.04 0.02 0.48 -0.75 4.76 4.46 1b0bA1 ASN 95 HB2 0.10 0.10 0.13 -0.04 2.88 3.17 1b0bA1 ASN 95 HB3 -0.09 -0.06 -0.04 -0.04 2.79 2.56 1b0bA1 ASN 95 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1b0bA1 ASN 95 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1b0bA1 HIS 96 H 0.05 0.55 -0.12 -0.55 8.41 8.34 1b0bA1 HIS 96 HA -0.10 0.06 0.63 -0.75 4.63 4.46 1b0bA1 HIS 96 HB2 -0.40 0.13 0.13 -0.04 3.26 3.08 1b0bA1 HIS 96 HB3 -0.18 -0.10 0.02 -0.04 3.20 2.89 1b0bA1 HIS 96 HD2 0.00 -0.05 -0.03 -0.04 6.97 6.85 1b0bA1 HIS 96 HE1 0.32 -0.02 -0.04 -0.04 7.75 7.96 1b0bA1 LYS 97 H -0.03 0.86 0.03 -0.55 8.42 8.74 1b0bA1 LYS 97 HA -0.02 0.07 0.39 -0.75 4.32 4.01 1b0bA1 LYS 97 HB2 -0.02 0.06 0.17 -0.04 1.87 2.05 1b0bA1 LYS 97 HB3 -0.02 0.09 0.19 -0.04 1.79 2.01 1b0bA1 LYS 97 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.26 1b0bA1 LYS 97 HG3 -0.01 -0.14 0.10 -0.04 1.46 1.36 1b0bA1 LYS 97 HD2 -0.01 0.32 0.14 -0.04 1.69 2.10 1b0bA1 LYS 97 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1b0bA1 LYS 97 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.87 1b0bA1 LYS 97 HE3 -0.00 -0.10 0.01 -0.04 2.99 2.85 1b0bA1 ALA 98 H -0.04 0.49 -0.28 -0.55 8.40 8.02 1b0bA1 ALA 98 HA -0.03 0.01 0.43 -0.75 4.34 4.00 1b0bA1 ALA 98 HB3 -0.04 0.03 0.15 -0.04 1.41 1.50 1b0bA1 ARG 99 H -0.07 0.37 -0.45 -0.55 8.46 7.75 1b0bA1 ARG 99 HA -0.08 0.10 0.65 -0.75 4.34 4.25 1b0bA1 ARG 99 HB2 -0.12 0.08 0.12 -0.04 1.90 1.94 1b0bA1 ARG 99 HB3 -0.13 -0.06 0.16 -0.04 1.80 1.73 1b0bA1 ARG 99 HG2 -0.14 -0.05 0.04 -0.04 1.67 1.48 1b0bA1 ARG 99 HG3 -0.15 0.21 0.08 -0.04 1.67 1.77 1b0bA1 ARG 99 HD2 -0.37 -0.04 0.03 -0.04 3.22 2.79 1b0bA1 ARG 99 HD3 -0.26 -0.03 0.04 -0.04 3.22 2.92 1b0bA1 GLY 100 H -0.04 0.60 -0.28 -0.55 8.43 8.17 1b0bA1 GLY 100 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 1b0bA1 GLY 100 HA3 -0.03 0.04 0.49 -0.51 4.01 4.01 1b0bA1 ILE 101 H -0.03 0.33 -0.15 -0.55 8.25 7.85 1b0bA1 ILE 101 HA 0.01 0.01 0.59 -0.75 4.18 4.03 1b0bA1 ILE 101 HB 0.03 0.09 -0.04 -0.04 1.89 1.93 1b0bA1 ILE 101 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 1b0bA1 ILE 101 HG13 -0.05 0.09 -0.16 -0.04 1.21 1.06 1b0bA1 ILE 101 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 1b0bA1 ILE 101 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.84 1b0bA1 SER 102 H 0.02 0.07 0.15 -0.55 8.46 8.16 1b0bA1 SER 102 HA 0.01 0.28 0.81 -0.75 4.49 4.83 1b0bA1 SER 102 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 1b0bA1 SER 102 HB3 0.02 0.20 0.08 -0.04 3.93 4.18 1b0bA1 ALA 103 H 0.02 0.24 0.15 -0.55 8.40 8.27 1b0bA1 ALA 103 HA 0.04 0.12 0.40 -0.75 4.34 4.14 1b0bA1 ALA 103 HB3 0.03 0.05 0.11 -0.04 1.41 1.55 1b0bA1 GLY 104 H 0.03 0.11 -0.18 -0.55 8.43 7.84 1b0bA1 GLY 104 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 1b0bA1 GLY 104 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 1b0bA1 GLN 105 H 0.03 0.12 -0.29 -0.55 8.47 7.79 1b0bA1 GLN 105 HA -0.02 0.06 0.44 -0.75 4.36 4.09 1b0bA1 GLN 105 HB2 0.05 0.09 0.11 -0.04 2.15 2.36 1b0bA1 GLN 105 HB3 0.07 0.04 0.00 -0.04 2.02 2.09 1b0bA1 GLN 105 HG2 0.05 -0.01 -0.04 -0.04 2.40 2.36 1b0bA1 GLN 105 HG3 0.03 -0.08 0.00 -0.04 2.39 2.31 1b0bA1 GLN 105 HE21 0.04 0.16 -0.07 -0.04 6.97 7.06 1b0bA1 GLN 105 HE22 0.07 -0.13 -0.20 -0.04 7.69 7.39 1b0bA1 LEU 106 H 0.06 0.42 -0.21 -0.55 8.37 8.09 1b0bA1 LEU 106 HA 0.09 0.04 0.42 -0.75 4.35 4.14 1b0bA1 LEU 106 HB2 0.13 0.12 0.11 -0.04 1.64 1.96 1b0bA1 LEU 106 HB3 0.21 -0.02 -0.02 -0.04 1.64 1.77 1b0bA1 LEU 106 HG 0.01 0.17 -0.09 -0.04 1.64 1.69 1b0bA1 LEU 106 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.65 1b0bA1 LEU 106 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 1b0bA1 GLU 107 H 0.11 0.60 -0.12 -0.55 8.60 8.65 1b0bA1 GLU 107 HA 0.32 -0.00 0.44 -0.75 4.29 4.29 1b0bA1 GLU 107 HB2 0.10 0.09 0.10 -0.04 2.09 2.34 1b0bA1 GLU 107 HB3 0.07 0.10 0.10 -0.04 1.99 2.22 1b0bA1 GLU 107 HG2 0.09 -0.03 -0.05 -0.04 2.34 2.31 1b0bA1 GLU 107 HG3 0.10 -0.02 0.03 -0.04 2.34 2.41 1b0bA1 ALA 108 H 0.01 0.43 -0.28 -0.55 8.40 8.01 1b0bA1 ALA 108 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1b0bA1 ALA 108 HB3 -0.54 0.04 0.07 -0.04 1.41 0.94 1b0bA1 ALA 109 H 0.03 0.49 -0.16 -0.55 8.40 8.22 1b0bA1 ALA 109 HA 0.09 0.02 0.62 -0.75 4.34 4.32 1b0bA1 ALA 109 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 1b0bA1 PHE 110 H 0.13 0.54 -0.13 -0.55 8.34 8.33 1b0bA1 PHE 110 HA 0.17 0.00 0.42 -0.75 4.62 4.45 1b0bA1 PHE 110 HB2 0.08 0.14 0.14 -0.04 3.15 3.47 1b0bA1 PHE 110 HB3 0.09 -0.06 -0.01 -0.04 3.06 3.03 1b0bA1 PHE 110 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.23 1b0bA1 PHE 110 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 1b0bA1 PHE 110 HZ -0.70 0.01 -0.07 -0.04 7.32 6.51 1b0bA1 LYS 111 H 0.21 0.48 -0.26 -0.55 8.42 8.30 1b0bA1 LYS 111 HA 0.18 -0.01 0.36 -0.75 4.32 4.10 1b0bA1 LYS 111 HB2 0.14 0.01 0.08 -0.04 1.87 2.05 1b0bA1 LYS 111 HB3 0.15 0.11 0.17 -0.04 1.79 2.17 1b0bA1 LYS 111 HG2 0.14 0.01 -0.23 -0.04 1.46 1.34 1b0bA1 LYS 111 HG3 0.12 -0.07 0.02 -0.04 1.46 1.49 1b0bA1 LYS 111 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 1b0bA1 LYS 111 HD3 0.14 0.02 -0.03 -0.04 1.68 1.77 1b0bA1 LYS 111 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 1b0bA1 LYS 111 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.97 1b0bA1 VAL 112 H 0.18 0.62 -0.08 -0.55 8.24 8.41 1b0bA1 VAL 112 HA 0.16 0.01 0.42 -0.75 4.13 3.98 1b0bA1 VAL 112 HB 0.12 0.09 0.17 -0.04 2.12 2.46 1b0bA1 VAL 112 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 1b0bA1 VAL 112 HG23 0.17 0.05 0.03 -0.04 0.95 1.16 1b0bA1 LEU 113 H 0.29 0.63 -0.18 -0.55 8.37 8.56 1b0bA1 LEU 113 HA 0.13 -0.01 0.35 -0.75 4.35 4.07 1b0bA1 LEU 113 HB2 0.05 0.07 0.06 -0.04 1.64 1.77 1b0bA1 LEU 113 HB3 0.16 0.09 0.11 -0.04 1.64 1.96 1b0bA1 LEU 113 HG -0.48 -0.04 -0.23 -0.04 1.64 0.84 1b0bA1 LEU 113 HD13 -0.42 -0.01 -0.04 -0.04 0.93 0.42 1b0bA1 LEU 113 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1b0bA1 ALA 114 H 0.18 0.62 -0.20 -0.55 8.40 8.45 1b0bA1 ALA 114 HA 0.00 -0.05 0.36 -0.75 4.34 3.89 1b0bA1 ALA 114 HB3 0.22 0.03 0.07 -0.04 1.41 1.69 1b0bA1 GLY 115 H 0.14 0.51 -0.20 -0.55 8.43 8.33 1b0bA1 GLY 115 HA2 0.08 -0.01 0.50 -0.51 4.01 4.08 1b0bA1 GLY 115 HA3 0.11 0.07 0.32 -0.51 4.01 3.99 1b0bA1 PHE 116 H 0.27 0.59 -0.08 -0.55 8.34 8.57 1b0bA1 PHE 116 HA 0.08 0.01 0.41 -0.75 4.62 4.36 1b0bA1 PHE 116 HB2 0.20 0.08 0.10 -0.04 3.15 3.48 1b0bA1 PHE 116 HB3 0.10 0.08 0.14 -0.04 3.06 3.34 1b0bA1 PHE 116 HD2 0.13 0.02 -0.13 -0.04 7.28 7.26 1b0bA1 PHE 116 HE2 0.08 -0.02 -0.16 -0.04 7.38 7.25 1b0bA1 PHE 116 HZ 0.01 0.02 0.03 -0.04 7.32 7.33 1b0bA1 MET 117 H 0.01 0.54 -0.36 -0.55 8.47 8.11 1b0bA1 MET 117 HA 0.19 0.03 0.24 -0.75 4.52 4.22 1b0bA1 MET 117 HB2 -0.67 0.15 0.03 -0.04 2.15 1.62 1b0bA1 MET 117 HB3 -0.36 -0.13 -0.00 -0.04 2.03 1.49 1b0bA1 MET 117 HG2 -0.53 0.23 -0.02 -0.04 2.63 2.27 1b0bA1 MET 117 HG3 -2.33 -0.06 -0.08 -0.04 2.56 0.05 1b0bA1 MET 117 HE3 0.30 -0.00 -0.19 -0.04 2.10 2.16 1b0bA1 LYS 118 H 0.01 0.48 -0.52 -0.55 8.42 7.85 1b0bA1 LYS 118 HA 0.06 0.22 0.43 -0.75 4.32 4.28 1b0bA1 LYS 118 HB2 -0.01 0.16 0.13 -0.04 1.87 2.11 1b0bA1 LYS 118 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 1b0bA1 LYS 118 HG2 0.07 -0.07 0.10 -0.04 1.46 1.52 1b0bA1 LYS 118 HG3 0.06 0.12 0.12 -0.04 1.46 1.72 1b0bA1 LYS 118 HD2 0.06 -0.11 0.07 -0.04 1.69 1.67 1b0bA1 LYS 118 HD3 0.03 0.10 0.10 -0.04 1.68 1.87 1b0bA1 LYS 118 HE2 0.02 0.04 0.04 -0.04 2.99 3.04 1b0bA1 LYS 118 HE3 0.04 -0.08 0.06 -0.04 2.99 2.97 1b0bA1 SER 119 H -0.13 0.47 -0.27 -0.55 8.46 7.97 1b0bA1 SER 119 HA -0.23 0.06 0.33 -0.75 4.49 3.90 1b0bA1 SER 119 HB2 -0.64 0.09 0.07 -0.04 3.95 3.43 1b0bA1 SER 119 HB3 -0.54 -0.03 0.12 -0.04 3.93 3.44 1b0bA1 TYR 120 H 0.05 0.44 -0.48 -0.55 8.29 7.75 1b0bA1 TYR 120 HA 0.01 0.17 0.71 -0.75 4.56 4.69 1b0bA1 TYR 120 HB2 0.07 0.02 0.08 -0.04 3.06 3.19 1b0bA1 TYR 120 HB3 0.05 0.00 0.17 -0.04 2.98 3.16 1b0bA1 TYR 120 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.95 1b0bA1 TYR 120 HE2 -0.24 0.02 -0.07 -0.04 6.85 6.52 1b0bA1 GLY 121 H 0.01 0.32 -0.23 -0.55 8.43 7.99 1b0bA1 GLY 121 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 1b0bA1 GLY 121 HA3 0.10 0.06 0.51 -0.51 4.01 4.16 1b0bA1 GLY 122 H 0.19 0.36 -0.28 -0.55 8.43 8.16 1b0bA1 GLY 122 HA2 0.37 0.02 0.52 -0.51 4.01 4.41 1b0bA1 GLY 122 HA3 0.36 0.02 0.02 -0.51 4.01 3.90 1b0bA1 ASP 123 H 0.25 0.15 0.09 -0.55 8.40 8.34 1b0bA1 ASP 123 HA 0.13 0.18 0.73 -0.75 4.63 4.92 1b0bA1 ASP 123 HB2 0.09 0.17 0.13 -0.04 2.71 3.06 1b0bA1 ASP 123 HB3 0.11 -0.03 0.24 -0.04 2.70 2.98 1b0bA1 GLU 124 H 0.13 0.30 0.07 -0.55 8.60 8.57 1b0bA1 GLU 124 HA 0.24 0.18 0.41 -0.75 4.29 4.36 1b0bA1 GLU 124 HB2 0.10 0.13 0.08 -0.04 2.09 2.36 1b0bA1 GLU 124 HB3 0.10 -0.03 0.06 -0.04 1.99 2.07 1b0bA1 GLU 124 HG2 0.12 -0.05 -0.16 -0.04 2.34 2.21 1b0bA1 GLU 124 HG3 0.13 -0.01 -0.29 -0.04 2.34 2.13 1b0bA1 GLY 125 H 0.10 0.10 -0.25 -0.55 8.43 7.83 1b0bA1 GLY 125 HA2 0.07 0.12 0.37 -0.51 4.01 4.05 1b0bA1 GLY 125 HA3 0.05 0.08 0.24 -0.51 4.01 3.87 1b0bA1 ALA 126 H 0.10 0.18 -0.26 -0.55 8.40 7.87 1b0bA1 ALA 126 HA -0.05 0.04 0.61 -0.75 4.34 4.19 1b0bA1 ALA 126 HB3 -0.05 0.07 0.16 -0.04 1.41 1.54 1b0bA1 TRP 127 H 0.31 0.49 -0.04 -0.55 7.97 8.18 1b0bA1 TRP 127 HA -0.01 0.04 0.52 -0.75 4.62 4.41 1b0bA1 TRP 127 HB2 0.08 0.09 0.17 -0.04 3.23 3.53 1b0bA1 TRP 127 HB3 0.08 0.00 0.05 -0.04 3.23 3.32 1b0bA1 TRP 127 HD1 0.09 0.06 -0.15 -0.04 7.22 7.18 1b0bA1 TRP 127 HE1 0.15 0.03 -0.04 -0.04 10.20 10.30 1b0bA1 TRP 127 HE3 0.04 -0.03 -0.02 -0.04 7.59 7.54 1b0bA1 TRP 127 HZ2 0.31 0.04 0.00 -0.04 7.44 7.75 1b0bA1 TRP 127 HZ3 -0.19 -0.00 -0.05 -0.04 7.13 6.84 1b0bA1 TRP 127 HH2 -0.30 0.02 -0.04 -0.04 7.19 6.83 1b0bA1 THR 128 H 0.17 0.48 -0.26 -0.55 8.28 8.12 1b0bA1 THR 128 HA 0.08 0.02 0.30 -0.75 4.39 4.04 1b0bA1 THR 128 HB 0.06 0.07 0.14 -0.04 4.32 4.54 1b0bA1 THR 128 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.09 1b0bA1 ALA 129 H -0.02 0.42 -0.21 -0.55 8.40 8.05 1b0bA1 ALA 129 HA -0.07 0.04 0.51 -0.75 4.34 4.06 1b0bA1 ALA 129 HB3 -0.07 0.02 0.15 -0.04 1.41 1.47 1b0bA1 VAL 130 H -0.16 0.56 -0.11 -0.55 8.24 7.97 1b0bA1 VAL 130 HA -0.24 0.04 0.48 -0.75 4.13 3.66 1b0bA1 VAL 130 HB -0.32 0.08 0.16 -0.04 2.12 2.00 1b0bA1 VAL 130 HG13 -0.36 -0.01 -0.14 -0.04 0.97 0.43 1b0bA1 VAL 130 HG23 -0.35 0.01 -0.01 -0.04 0.95 0.57 1b0bA1 ALA 131 H -0.17 0.65 -0.11 -0.55 8.40 8.21 1b0bA1 ALA 131 HA -0.95 -0.01 0.38 -0.75 4.34 3.01 1b0bA1 ALA 131 HB3 -0.29 0.02 0.07 -0.04 1.41 1.16 1b0bA1 GLY 132 H -0.18 0.54 -0.24 -0.55 8.43 8.00 1b0bA1 GLY 132 HA2 -0.15 -0.03 0.37 -0.51 4.01 3.70 1b0bA1 GLY 132 HA3 -0.12 0.07 0.28 -0.51 4.01 3.73 1b0bA1 ALA 133 H -0.21 0.52 -0.15 -0.55 8.40 8.01 1b0bA1 ALA 133 HA -0.15 0.02 0.55 -0.75 4.34 4.00 1b0bA1 ALA 133 HB3 -0.19 0.03 0.13 -0.04 1.41 1.34 1b0bA1 LEU 134 H -0.43 0.60 -0.10 -0.55 8.37 7.90 1b0bA1 LEU 134 HA -0.37 0.03 0.35 -0.75 4.35 3.61 1b0bA1 LEU 134 HB2 -0.88 0.06 0.13 -0.04 1.64 0.91 1b0bA1 LEU 134 HB3 -0.79 -0.05 0.01 -0.04 1.64 0.77 1b0bA1 LEU 134 HG -0.62 0.14 0.02 -0.04 1.64 1.14 1b0bA1 LEU 134 HD13 -1.17 -0.02 -0.10 -0.04 0.93 -0.40 1b0bA1 LEU 134 HD23 -1.03 -0.01 -0.05 -0.04 0.89 -0.24 1b0bA1 MET 135 H -0.34 0.78 -0.06 -0.55 8.47 8.30 1b0bA1 MET 135 HA -0.04 -0.06 0.38 -0.75 4.52 4.04 1b0bA1 MET 135 HB2 -0.13 0.13 0.15 -0.04 2.15 2.26 1b0bA1 MET 135 HB3 -0.03 -0.07 0.04 -0.04 2.03 1.92 1b0bA1 MET 135 HG2 -0.31 0.15 0.04 -0.04 2.63 2.47 1b0bA1 MET 135 HG3 -0.00 -0.05 -0.02 -0.04 2.56 2.45 1b0bA1 MET 135 HE3 0.07 -0.01 0.03 -0.04 2.10 2.15 1b0bA1 GLY 136 H -0.13 0.51 -0.32 -0.55 8.43 7.95 1b0bA1 GLY 136 HA2 -0.05 -0.03 0.44 -0.51 4.01 3.86 1b0bA1 GLY 136 HA3 -0.07 0.06 0.32 -0.51 4.01 3.81 1b0bA1 MET 137 H -0.10 0.38 -0.30 -0.55 8.47 7.91 1b0bA1 MET 137 HA -0.03 0.07 0.66 -0.75 4.52 4.47 1b0bA1 MET 137 HB2 -0.07 0.09 0.05 -0.04 2.15 2.19 1b0bA1 MET 137 HB3 -0.01 -0.06 -0.02 -0.04 2.03 1.89 1b0bA1 MET 137 HG2 -0.05 -0.05 -0.03 -0.04 2.63 2.46 1b0bA1 MET 137 HG3 -0.10 0.18 0.01 -0.04 2.56 2.61 1b0bA1 MET 137 HE3 -0.09 -0.01 -0.04 -0.04 2.10 1.91 1b0bA1 ILE 138 H -0.02 0.40 -0.01 -0.55 8.25 8.07 1b0bA1 ILE 138 HA 0.08 0.08 0.48 -0.75 4.18 4.07 1b0bA1 ILE 138 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 1b0bA1 ILE 138 HG12 0.36 0.01 -0.02 -0.04 1.49 1.80 1b0bA1 ILE 138 HG13 0.08 0.06 -0.03 -0.04 1.21 1.29 1b0bA1 ILE 138 HG23 0.10 -0.03 -0.21 -0.04 0.93 0.75 1b0bA1 ILE 138 HD13 0.26 -0.04 -0.20 -0.04 0.88 0.86 1b0bA1 ARG 139 H 0.01 0.70 0.07 -0.55 8.46 8.69 1b0bA1 ARG 139 HA 0.02 -0.11 0.33 -0.75 4.34 3.83 1b0bA1 ARG 139 HB2 -0.00 0.32 0.17 -0.04 1.90 2.35 1b0bA1 ARG 139 HB3 0.00 0.06 -0.00 -0.04 1.80 1.82 1b0bA1 ARG 139 HG2 0.01 -0.03 0.00 -0.04 1.67 1.62 1b0bA1 ARG 139 HG3 0.02 -0.12 0.05 -0.04 1.67 1.57 1b0bA1 ARG 139 HD2 -0.00 0.09 -0.04 -0.04 3.22 3.22 1b0bA1 ARG 139 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 1b0bA1 PRO 140 HA 0.00 0.01 0.35 -0.51 4.44 4.29 1b0bA1 PRO 140 HB2 0.01 0.07 -0.10 -0.04 2.28 2.21 1b0bA1 PRO 140 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 1b0bA1 PRO 140 HG2 -0.00 0.10 0.04 -0.04 2.03 2.12 1b0bA1 PRO 140 HG3 -0.00 -0.05 0.04 -0.04 2.03 1.97 1b0bA1 PRO 140 HD2 0.00 0.16 -0.75 -0.04 3.68 3.05 1b0bA1 PRO 140 HD3 -0.01 0.06 -0.05 -0.04 3.65 3.62 1b0bA1 ASP 141 H 0.02 0.45 -0.54 -0.55 8.40 7.78 1b0bA1 ASP 141 HA 0.01 0.11 0.69 -0.75 4.63 4.69 1b0bA1 ASP 141 HB2 0.03 0.16 0.13 -0.04 2.71 2.99 1b0bA1 ASP 141 HB3 0.02 -0.09 0.15 -0.04 2.70 2.74 1b0bA1 MET 142 H 0.01 0.50 -0.27 -0.55 8.47 8.16 1b0bA1 MET 142 HA -0.01 0.23 0.47 -0.75 4.52 4.47 1b0bA1 MET 142 HB2 0.01 0.10 0.12 -0.04 2.15 2.33 1b0bA1 MET 142 HB3 0.00 -0.14 0.06 -0.04 2.03 1.91 1b0bA1 MET 142 HG2 0.01 0.20 -0.29 -0.04 2.63 2.51 1b0bA1 MET 142 HG3 0.01 -0.18 -0.15 -0.04 2.56 2.20 1b0bA1 MET 142 HE3 -0.03 -0.03 -0.29 -0.04 2.10 1.71