============================================================================= 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. PHE 3 1.000 1.001 -11.202 29.362 -99.200 -91.000 PHE 11 1.000 10.200 -9.554 30.657 -99.200 -91.000 HIS 18 0.900 10.370 -10.408 35.354 -99.200 -91.000 TYR 26 0.840 4.915 -10.584 33.514 -99.200 -91.000 PHE 28 1.000 10.653 -4.330 27.531 -99.200 -91.000 HIS 33 0.900 16.398 6.152 26.472 -99.200 -91.000 TYR 41 0.840 -5.611 -4.862 29.330 -99.200 -91.000 HIS 42 0.900 -11.699 -8.016 28.251 -99.200 -91.000 TRP 45 1.040 -7.974 -9.010 22.477 -99.200 -91.000 TRP6 45 1.020 -7.656 -8.804 20.137 -99.200 -91.000 PHE 49 1.000 0.705 3.279 28.126 -99.200 -91.000 PHE 63 1.000 -4.710 0.068 7.129 -99.200 -91.000 HIS 66 0.900 5.943 -0.086 12.936 -99.200 -91.000 TRP 67 1.040 1.507 -5.168 8.733 -99.200 -91.000 TRP6 67 1.020 -0.821 -4.779 8.455 -99.200 -91.000 HIS 70 0.900 4.998 -0.473 16.511 -99.200 -91.000 TRP 82 1.040 -2.537 2.452 21.885 -99.200 -91.000 TRP6 82 1.020 -3.840 1.067 20.462 -99.200 -91.000 TRP 98 1.040 4.096 -6.389 18.997 -99.200 -91.000 TRP6 98 1.020 2.514 -7.177 20.585 -99.200 -91.000 PHE 102 1.000 5.375 -0.347 21.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bhoA1 THR 1 HA 0.02 -0.04 0.15 -0.75 4.39 3.76 2bhoA1 THR 1 HB 0.02 0.00 -0.02 -0.04 4.32 4.28 2bhoA1 THR 1 HG23 0.02 -0.04 0.07 -0.04 1.22 1.22 2bhoA1 THR 2 H 0.04 0.02 0.09 -0.55 8.28 7.87 2bhoA1 THR 2 HA 0.08 0.20 0.46 -0.75 4.39 4.38 2bhoA1 THR 2 HB 0.07 -0.20 0.03 -0.04 4.32 4.18 2bhoA1 THR 2 HG23 0.10 -0.04 0.13 -0.04 1.22 1.36 2bhoA1 PHE 3 H 0.23 0.16 0.13 -0.55 8.34 8.31 2bhoA1 PHE 3 HA 0.04 0.18 0.38 -0.75 4.62 4.47 2bhoA1 PHE 3 HB2 0.05 0.04 0.07 -0.04 3.15 3.28 2bhoA1 PHE 3 HB3 0.07 -0.06 0.13 -0.04 3.06 3.16 2bhoA1 PHE 3 HD2 0.11 0.02 -0.04 -0.04 7.28 7.34 2bhoA1 PHE 3 HE2 0.20 0.10 -0.05 -0.04 7.38 7.59 2bhoA1 PHE 3 HZ 0.16 0.06 -0.40 -0.04 7.32 7.10 2bhoA1 THR 4 H 0.15 0.11 -0.04 -0.55 8.28 7.94 2bhoA1 THR 4 HA -0.20 0.10 0.33 -0.75 4.39 3.86 2bhoA1 THR 4 HB 0.07 0.07 -0.07 -0.04 4.32 4.34 2bhoA1 THR 4 HG23 0.22 0.03 0.02 -0.04 1.22 1.45 2bhoA1 GLU 5 H 0.01 0.03 -0.38 -0.55 8.60 7.72 2bhoA1 GLU 5 HA -0.01 0.05 0.32 -0.75 4.29 3.90 2bhoA1 GLU 5 HB2 0.01 0.16 -0.01 -0.04 2.09 2.20 2bhoA1 GLU 5 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 2bhoA1 GLU 5 HG2 0.03 -0.14 0.01 -0.04 2.34 2.20 2bhoA1 GLU 5 HG3 0.02 -0.17 0.11 -0.04 2.34 2.26 2bhoA1 LEU 6 H -0.03 0.47 -0.26 -0.55 8.37 8.00 2bhoA1 LEU 6 HA -0.03 -0.03 0.30 -0.75 4.35 3.83 2bhoA1 LEU 6 HB2 0.02 0.20 0.07 -0.04 1.64 1.90 2bhoA1 LEU 6 HB3 -0.07 0.06 0.09 -0.04 1.64 1.67 2bhoA1 LEU 6 HG 0.04 0.04 -0.11 -0.04 1.64 1.56 2bhoA1 LEU 6 HD13 0.15 0.00 -0.14 -0.04 0.93 0.90 2bhoA1 LEU 6 HD23 0.00 -0.03 -0.20 -0.04 0.89 0.61 2bhoA1 MET 7 H -0.38 0.84 -0.01 -0.55 8.47 8.38 2bhoA1 MET 7 HA -0.23 -0.01 0.30 -0.75 4.52 3.82 2bhoA1 MET 7 HB2 -0.83 -0.01 0.10 -0.04 2.15 1.37 2bhoA1 MET 7 HB3 -1.29 -0.04 -0.07 -0.04 2.03 0.58 2bhoA1 MET 7 HG2 -1.70 0.14 -0.10 -0.04 2.63 0.92 2bhoA1 MET 7 HG3 -1.77 -0.04 -0.11 -0.04 2.56 0.60 2bhoA1 MET 7 HE3 -0.06 0.01 -0.14 -0.04 2.10 1.87 2bhoA1 GLN 8 H -0.13 0.84 -0.15 -0.55 8.47 8.49 2bhoA1 GLN 8 HA 0.08 -0.02 0.40 -0.75 4.36 4.07 2bhoA1 GLN 8 HB2 -0.00 0.09 0.21 -0.04 2.15 2.41 2bhoA1 GLN 8 HB3 0.03 -0.04 0.00 -0.04 2.02 1.96 2bhoA1 GLN 8 HG2 0.10 -0.05 0.01 -0.04 2.40 2.41 2bhoA1 GLN 8 HG3 0.01 0.18 0.05 -0.04 2.39 2.60 2bhoA1 GLN 8 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 2bhoA1 GLN 8 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.67 2bhoA1 GLN 9 H -0.02 0.70 0.07 -0.55 8.47 8.67 2bhoA1 GLN 9 HA -0.01 -0.02 0.32 -0.75 4.36 3.89 2bhoA1 GLN 9 HB2 -0.02 0.01 0.11 -0.04 2.15 2.22 2bhoA1 GLN 9 HB3 -0.03 0.10 0.11 -0.04 2.02 2.16 2bhoA1 GLN 9 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.24 2bhoA1 GLN 9 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 2bhoA1 GLN 9 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.89 2bhoA1 GLN 9 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2bhoA1 LEU 10 H -0.05 0.54 -0.49 -0.55 8.37 7.82 2bhoA1 LEU 10 HA -0.13 -0.03 0.41 -0.75 4.35 3.85 2bhoA1 LEU 10 HB2 -0.14 -0.02 0.01 -0.04 1.64 1.45 2bhoA1 LEU 10 HB3 -0.17 0.22 0.17 -0.04 1.64 1.81 2bhoA1 LEU 10 HG -0.73 0.01 -0.28 -0.04 1.64 0.60 2bhoA1 LEU 10 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.63 2bhoA1 LEU 10 HD23 -0.30 -0.01 -0.13 -0.04 0.89 0.41 2bhoA1 PHE 11 H 0.18 0.58 0.11 -0.55 8.34 8.66 2bhoA1 PHE 11 HA -0.13 -0.01 0.50 -0.75 4.62 4.22 2bhoA1 PHE 11 HB2 -0.20 0.02 0.14 -0.04 3.15 3.07 2bhoA1 PHE 11 HB3 -0.25 0.18 0.03 -0.04 3.06 2.98 2bhoA1 PHE 11 HD2 -0.07 0.37 -0.08 -0.04 7.28 7.46 2bhoA1 PHE 11 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 2bhoA1 PHE 11 HZ 0.28 -0.02 -0.21 -0.04 7.32 7.33 2bhoA1 LEU 12 H 0.03 0.86 -0.04 -0.55 8.37 8.68 2bhoA1 LEU 12 HA -0.02 0.03 0.37 -0.75 4.35 3.98 2bhoA1 LEU 12 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 2bhoA1 LEU 12 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.57 2bhoA1 LEU 12 HG -0.01 0.02 -0.00 -0.04 1.64 1.60 2bhoA1 LEU 12 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2bhoA1 LEU 12 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 2bhoA1 LYS 13 H -0.05 0.25 -0.66 -0.55 8.42 7.41 2bhoA1 LYS 13 HA -0.03 0.10 0.77 -0.75 4.32 4.40 2bhoA1 LYS 13 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 2bhoA1 LYS 13 HB3 -0.08 0.10 0.25 -0.04 1.79 2.02 2bhoA1 LYS 13 HG2 -0.05 0.01 -0.27 -0.04 1.46 1.11 2bhoA1 LYS 13 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.36 2bhoA1 LYS 13 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 2bhoA1 LYS 13 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.57 2bhoA1 LYS 13 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 2bhoA1 LYS 13 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2bhoA1 LEU 14 H -0.12 0.55 0.16 -0.55 8.37 8.41 2bhoA1 LEU 14 HA -0.07 0.06 0.46 -0.75 4.35 4.04 2bhoA1 LEU 14 HB2 -0.22 0.00 0.09 -0.04 1.64 1.47 2bhoA1 LEU 14 HB3 -0.15 -0.03 0.14 -0.04 1.64 1.56 2bhoA1 LEU 14 HG -0.18 0.15 0.14 -0.04 1.64 1.70 2bhoA1 LEU 14 HD13 -0.28 -0.03 -0.00 -0.04 0.93 0.58 2bhoA1 LEU 14 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.73 2bhoA1 GLY 15 H -0.05 0.15 -0.84 -0.55 8.43 7.15 2bhoA1 GLY 15 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 2bhoA1 GLY 15 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.76 2bhoA1 LEU 16 H -0.02 0.17 -0.21 -0.55 8.37 7.76 2bhoA1 LEU 16 HA 0.04 0.12 0.81 -0.75 4.35 4.57 2bhoA1 LEU 16 HB2 -0.11 -0.02 -0.05 -0.04 1.64 1.42 2bhoA1 LEU 16 HB3 0.10 -0.03 -0.07 -0.04 1.64 1.59 2bhoA1 LEU 16 HG 0.01 0.02 0.04 -0.04 1.64 1.66 2bhoA1 LEU 16 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.62 2bhoA1 LEU 16 HD23 0.19 0.01 0.14 -0.04 0.89 1.19 2bhoA1 ASN 17 H 0.10 0.12 0.19 -0.55 8.53 8.39 2bhoA1 ASN 17 HA 0.03 0.07 0.57 -0.75 4.76 4.68 2bhoA1 ASN 17 HB2 0.10 -0.02 0.13 -0.04 2.88 3.04 2bhoA1 ASN 17 HB3 0.08 0.03 0.07 -0.04 2.79 2.93 2bhoA1 ASN 17 HD21 0.04 0.02 0.04 -0.04 7.03 7.08 2bhoA1 ASN 17 HD22 0.06 -0.01 0.08 -0.04 7.74 7.83 2bhoA1 HIS 18 H 0.13 0.15 0.22 -0.55 8.41 8.38 2bhoA1 HIS 18 HA 0.05 0.34 1.03 -0.75 4.63 5.30 2bhoA1 HIS 18 HB2 -0.63 -0.07 0.11 -0.04 3.26 2.63 2bhoA1 HIS 18 HB3 -0.90 0.06 -0.19 -0.04 3.20 2.12 2bhoA1 HIS 18 HD2 -1.17 0.01 -0.09 -0.04 6.97 5.67 2bhoA1 HIS 18 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 2bhoA1 GLN 19 H -0.06 0.34 0.29 -0.55 8.47 8.49 2bhoA1 GLN 19 HA -0.14 0.11 0.82 -0.75 4.36 4.40 2bhoA1 GLN 19 HB2 -0.05 0.00 -0.04 -0.04 2.15 2.02 2bhoA1 GLN 19 HB3 -0.01 0.09 -0.07 -0.04 2.02 1.99 2bhoA1 GLN 19 HG2 0.02 0.07 0.15 -0.04 2.40 2.60 2bhoA1 GLN 19 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.30 2bhoA1 GLN 19 HE21 0.08 0.00 -0.16 -0.04 6.97 6.85 2bhoA1 GLN 19 HE22 0.12 0.15 -0.31 -0.04 7.69 7.61 2bhoA1 VAL 20 H -0.32 0.20 0.13 -0.55 8.24 7.69 2bhoA1 VAL 20 HA -0.43 0.32 0.77 -0.75 4.13 4.03 2bhoA1 VAL 20 HB -0.34 0.05 0.05 -0.04 2.12 1.85 2bhoA1 VAL 20 HG13 -0.75 -0.01 -0.17 -0.04 0.97 -0.00 2bhoA1 VAL 20 HG23 -0.67 -0.00 -0.04 -0.04 0.95 0.20 2bhoA1 ASN 21 H -0.19 0.26 0.21 -0.55 8.53 8.26 2bhoA1 ASN 21 HA -0.10 0.25 0.68 -0.75 4.76 4.84 2bhoA1 ASN 21 HB2 -0.06 -0.10 0.23 -0.04 2.88 2.90 2bhoA1 ASN 21 HB3 -0.07 0.14 0.07 -0.04 2.79 2.90 2bhoA1 ASN 21 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.95 2bhoA1 ASN 21 HD22 -0.05 0.10 0.03 -0.04 7.74 7.78 2bhoA1 GLU 22 H -0.06 0.16 0.17 -0.55 8.60 8.31 2bhoA1 GLU 22 HA -0.07 0.19 0.57 -0.75 4.29 4.23 2bhoA1 GLU 22 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 2bhoA1 GLU 22 HB3 -0.04 0.05 0.07 -0.04 1.99 2.03 2bhoA1 GLU 22 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 2bhoA1 GLU 22 HG3 -0.05 -0.07 0.09 -0.04 2.34 2.27 2bhoA1 ASN 23 H -0.07 0.04 -0.03 -0.55 8.53 7.92 2bhoA1 ASN 23 HA -0.06 0.20 0.54 -0.75 4.76 4.69 2bhoA1 ASN 23 HB2 -0.07 -0.04 0.02 -0.04 2.88 2.75 2bhoA1 ASN 23 HB3 -0.08 0.05 0.13 -0.04 2.79 2.85 2bhoA1 ASN 23 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 2bhoA1 ASN 23 HD22 -0.05 0.03 0.03 -0.04 7.74 7.70 2bhoA1 ASP 24 H -0.11 0.18 -0.79 -0.55 8.40 7.13 2bhoA1 ASP 24 HA -0.18 0.08 0.18 -0.75 4.63 3.95 2bhoA1 ASP 24 HB2 -0.05 0.03 -0.35 -0.04 2.71 2.30 2bhoA1 ASP 24 HB3 -0.02 0.10 0.32 -0.04 2.70 3.05 2bhoA1 VAL 25 H -0.14 -0.05 -0.07 -0.55 8.24 7.42 2bhoA1 VAL 25 HA 0.08 0.29 0.99 -0.75 4.13 4.74 2bhoA1 VAL 25 HB -0.05 -0.17 0.03 -0.04 2.12 1.89 2bhoA1 VAL 25 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 2bhoA1 VAL 25 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 2bhoA1 TYR 26 H 0.37 0.52 0.29 -0.55 8.29 8.92 2bhoA1 TYR 26 HA -0.12 0.12 0.65 -0.75 4.56 4.46 2bhoA1 TYR 26 HB2 0.14 0.04 0.14 -0.04 3.06 3.35 2bhoA1 TYR 26 HB3 -0.08 0.04 -0.05 -0.04 2.98 2.85 2bhoA1 TYR 26 HD2 -0.26 0.08 -0.04 -0.04 7.15 6.89 2bhoA1 TYR 26 HE2 -0.18 -0.01 -0.10 -0.04 6.85 6.52 2bhoA1 THR 27 H 0.02 0.14 0.29 -0.55 8.28 8.18 2bhoA1 THR 27 HA 0.12 0.41 1.13 -0.75 4.39 5.30 2bhoA1 THR 27 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 2bhoA1 THR 27 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 2bhoA1 PHE 28 H -0.09 0.49 0.31 -0.55 8.34 8.50 2bhoA1 PHE 28 HA 0.19 0.17 0.77 -0.75 4.62 4.99 2bhoA1 PHE 28 HB2 0.34 0.12 0.07 -0.04 3.15 3.64 2bhoA1 PHE 28 HB3 0.70 -0.05 -0.20 -0.04 3.06 3.47 2bhoA1 PHE 28 HD2 0.18 0.05 -0.34 -0.04 7.28 7.13 2bhoA1 PHE 28 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.17 2bhoA1 PHE 28 HZ -0.00 -0.01 -0.11 -0.04 7.32 7.16 2bhoA1 GLU 29 H 0.22 0.21 0.15 -0.55 8.60 8.63 2bhoA1 GLU 29 HA -0.05 0.41 1.15 -0.75 4.29 5.05 2bhoA1 GLU 29 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 2bhoA1 GLU 29 HB3 0.04 0.05 -0.20 -0.04 1.99 1.84 2bhoA1 GLU 29 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.05 2bhoA1 GLU 29 HG3 -0.00 -0.11 -0.27 -0.04 2.34 1.91 2bhoA1 VAL 30 H -0.03 0.78 0.32 -0.55 8.24 8.76 2bhoA1 VAL 30 HA 0.13 0.13 0.81 -0.75 4.13 4.45 2bhoA1 VAL 30 HB -0.07 -0.07 0.18 -0.04 2.12 2.11 2bhoA1 VAL 30 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 2bhoA1 VAL 30 HG23 0.20 0.03 -0.10 -0.04 0.95 1.04 2bhoA1 ASP 31 H 0.08 0.20 0.13 -0.55 8.40 8.27 2bhoA1 ASP 31 HA 0.08 0.06 0.34 -0.75 4.63 4.36 2bhoA1 ASP 31 HB2 0.26 0.05 0.27 -0.04 2.71 3.25 2bhoA1 ASP 31 HB3 0.14 0.02 0.20 -0.04 2.70 3.02 2bhoA1 GLY 32 H 0.26 0.06 0.27 -0.55 8.43 8.47 2bhoA1 GLY 32 HA2 0.07 0.24 0.88 -0.51 4.01 4.70 2bhoA1 GLY 32 HA3 0.08 0.01 0.29 -0.51 4.01 3.87 2bhoA1 HIS 33 H 0.37 0.14 0.22 -0.55 8.41 8.59 2bhoA1 HIS 33 HA -0.01 0.25 0.99 -0.75 4.63 5.11 2bhoA1 HIS 33 HB2 -0.02 0.04 0.14 -0.04 3.26 3.38 2bhoA1 HIS 33 HB3 -0.01 -0.00 -0.05 -0.04 3.20 3.09 2bhoA1 HIS 33 HD2 -0.03 0.06 -0.04 -0.04 6.97 6.92 2bhoA1 HIS 33 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 2bhoA1 ILE 34 H -0.16 0.31 0.09 -0.55 8.25 7.94 2bhoA1 ILE 34 HA -0.21 0.29 1.21 -0.75 4.18 4.72 2bhoA1 ILE 34 HB -0.24 -0.04 0.22 -0.04 1.89 1.79 2bhoA1 ILE 34 HG12 -0.35 0.12 -0.08 -0.04 1.49 1.14 2bhoA1 ILE 34 HG13 -1.09 -0.12 -0.32 -0.04 1.21 -0.36 2bhoA1 ILE 34 HG23 -0.20 0.01 -0.18 -0.04 0.93 0.52 2bhoA1 ILE 34 HD13 -0.27 0.00 -0.04 -0.04 0.88 0.54 2bhoA1 GLN 35 H -0.14 0.25 0.18 -0.55 8.47 8.21 2bhoA1 GLN 35 HA -0.17 0.22 0.96 -0.75 4.36 4.62 2bhoA1 GLN 35 HB2 -0.07 -0.03 0.13 -0.04 2.15 2.14 2bhoA1 GLN 35 HB3 -0.06 0.01 -0.10 -0.04 2.02 1.83 2bhoA1 GLN 35 HG2 -0.03 0.02 -0.17 -0.04 2.40 2.17 2bhoA1 GLN 35 HG3 -0.04 0.01 -0.23 -0.04 2.39 2.10 2bhoA1 GLN 35 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 2bhoA1 GLN 35 HE22 0.00 0.00 -0.13 -0.04 7.69 7.53 2bhoA1 VAL 36 H -0.49 0.53 0.32 -0.55 8.24 8.05 2bhoA1 VAL 36 HA -0.13 0.37 1.20 -0.75 4.13 4.82 2bhoA1 VAL 36 HB -1.69 -0.00 0.12 -0.04 2.12 0.51 2bhoA1 VAL 36 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2bhoA1 VAL 36 HG23 -0.22 -0.01 -0.23 -0.04 0.95 0.45 2bhoA1 LEU 37 H 0.09 0.82 0.45 -0.55 8.37 9.18 2bhoA1 LEU 37 HA 0.10 0.32 1.06 -0.75 4.35 5.08 2bhoA1 LEU 37 HB2 0.27 -0.06 0.09 -0.04 1.64 1.90 2bhoA1 LEU 37 HB3 0.13 -0.04 -0.04 -0.04 1.64 1.66 2bhoA1 LEU 37 HG 0.24 0.04 -0.10 -0.04 1.64 1.78 2bhoA1 LEU 37 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.88 2bhoA1 LEU 37 HD23 0.06 0.00 -0.21 -0.04 0.89 0.70 2bhoA1 ILE 38 H 0.22 0.56 0.28 -0.55 8.25 8.77 2bhoA1 ILE 38 HA 0.16 0.49 1.16 -0.75 4.18 5.24 2bhoA1 ILE 38 HB 0.41 -0.09 0.15 -0.04 1.89 2.31 2bhoA1 ILE 38 HG12 0.22 -0.04 -0.13 -0.04 1.49 1.50 2bhoA1 ILE 38 HG13 0.08 0.10 -0.17 -0.04 1.21 1.18 2bhoA1 ILE 38 HG23 0.54 -0.01 -0.15 -0.04 0.93 1.27 2bhoA1 ILE 38 HD13 0.39 -0.09 -0.44 -0.04 0.88 0.69 2bhoA1 ALA 39 H 0.14 0.49 0.32 -0.55 8.40 8.80 2bhoA1 ALA 39 HA 0.07 0.22 1.05 -0.75 4.34 4.93 2bhoA1 ALA 39 HB3 -0.15 0.00 -0.02 -0.04 1.41 1.21 2bhoA1 CYS 40 H -0.51 0.28 0.24 -0.55 8.50 7.96 2bhoA1 CYS 40 HA -0.34 0.47 1.14 -0.75 4.58 5.10 2bhoA1 CYS 40 HB2 -1.28 0.03 -0.04 -0.04 2.97 1.64 2bhoA1 CYS 40 HB3 -0.76 -0.01 0.14 -0.04 2.97 2.30 2bhoA1 TYR 41 H 0.19 0.73 0.35 -0.55 8.29 9.00 2bhoA1 TYR 41 HA -0.15 0.21 1.11 -0.75 4.56 4.99 2bhoA1 TYR 41 HB2 0.05 0.01 0.10 -0.04 3.06 3.18 2bhoA1 TYR 41 HB3 -0.27 0.02 0.02 -0.04 2.98 2.71 2bhoA1 TYR 41 HD2 -0.15 0.03 -0.09 -0.04 7.15 6.90 2bhoA1 TYR 41 HE2 -0.12 0.01 -0.09 -0.04 6.85 6.61 2bhoA1 HIS 42 H -0.17 0.23 0.18 -0.55 8.41 8.11 2bhoA1 HIS 42 HA 0.08 0.09 0.35 -0.75 4.63 4.40 2bhoA1 HIS 42 HB2 0.29 0.07 -0.03 -0.04 3.26 3.55 2bhoA1 HIS 42 HB3 0.14 0.06 0.20 -0.04 3.20 3.56 2bhoA1 HIS 42 HD2 0.10 0.01 -0.12 -0.04 6.97 6.92 2bhoA1 HIS 42 HE1 0.04 0.03 0.01 -0.04 7.75 7.79 2bhoA1 GLN 43 H 0.04 0.06 -0.48 -0.55 8.47 7.55 2bhoA1 GLN 43 HA 0.02 -0.03 0.19 -0.75 4.36 3.78 2bhoA1 GLN 43 HB2 0.06 0.22 -0.05 -0.04 2.15 2.34 2bhoA1 GLN 43 HB3 0.03 -0.01 0.19 -0.04 2.02 2.19 2bhoA1 GLN 43 HG2 0.03 -0.02 0.00 -0.04 2.40 2.38 2bhoA1 GLN 43 HG3 0.05 -0.10 -0.20 -0.04 2.39 2.09 2bhoA1 GLN 43 HE21 0.03 0.02 -0.02 -0.04 6.97 6.97 2bhoA1 GLN 43 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 2bhoA1 GLN 44 H 0.11 0.35 -0.28 -0.55 8.47 8.11 2bhoA1 GLN 44 HA -0.14 0.15 1.01 -0.75 4.36 4.62 2bhoA1 GLN 44 HB2 -0.13 0.05 0.03 -0.04 2.15 2.06 2bhoA1 GLN 44 HB3 -0.69 -0.10 0.04 -0.04 2.02 1.22 2bhoA1 GLN 44 HG2 -0.10 0.08 -0.02 -0.04 2.40 2.31 2bhoA1 GLN 44 HG3 0.01 0.21 -0.18 -0.04 2.39 2.39 2bhoA1 GLN 44 HE21 0.02 -0.02 0.01 -0.04 6.97 6.93 2bhoA1 GLN 44 HE22 0.04 0.07 0.01 -0.04 7.69 7.77 2bhoA1 TRP 45 H 0.31 0.46 0.27 -0.55 7.97 8.46 2bhoA1 TRP 45 HA 0.08 0.31 1.21 -0.75 4.62 5.47 2bhoA1 TRP 45 HB2 0.12 -0.07 0.11 -0.04 3.23 3.35 2bhoA1 TRP 45 HB3 0.11 0.08 -0.07 -0.04 3.23 3.30 2bhoA1 TRP 45 HD1 0.15 0.06 -0.00 -0.04 7.22 7.39 2bhoA1 TRP 45 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 2bhoA1 TRP 45 HE3 0.08 0.02 -0.34 -0.04 7.59 7.32 2bhoA1 TRP 45 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.40 2bhoA1 TRP 45 HZ3 0.05 0.02 -0.11 -0.04 7.13 7.04 2bhoA1 TRP 45 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 2bhoA1 VAL 46 H 0.31 0.76 0.37 -0.55 8.24 9.13 2bhoA1 VAL 46 HA 0.05 0.22 0.96 -0.75 4.13 4.61 2bhoA1 VAL 46 HB 0.57 0.02 0.11 -0.04 2.12 2.78 2bhoA1 VAL 46 HG13 0.44 0.00 -0.15 -0.04 0.97 1.22 2bhoA1 VAL 46 HG23 0.21 -0.01 -0.12 -0.04 0.95 0.99 2bhoA1 GLN 47 H 0.18 0.73 0.40 -0.55 8.47 9.23 2bhoA1 GLN 47 HA 0.31 0.26 1.02 -0.75 4.36 5.19 2bhoA1 GLN 47 HB2 0.32 -0.06 0.11 -0.04 2.15 2.48 2bhoA1 GLN 47 HB3 0.16 0.05 -0.12 -0.04 2.02 2.07 2bhoA1 GLN 47 HG2 0.17 -0.07 -0.19 -0.04 2.40 2.27 2bhoA1 GLN 47 HG3 -0.16 -0.04 -0.09 -0.04 2.39 2.06 2bhoA1 GLN 47 HE21 -0.26 0.00 -0.13 -0.04 6.97 6.54 2bhoA1 GLN 47 HE22 -0.21 -0.06 -0.12 -0.04 7.69 7.26 2bhoA1 LEU 48 H 0.09 0.55 0.44 -0.55 8.37 8.91 2bhoA1 LEU 48 HA -0.14 0.35 1.04 -0.75 4.35 4.84 2bhoA1 LEU 48 HB2 -0.92 -0.11 0.14 -0.04 1.64 0.71 2bhoA1 LEU 48 HB3 -1.19 0.02 -0.01 -0.04 1.64 0.42 2bhoA1 LEU 48 HG -1.54 0.01 -0.20 -0.04 1.64 -0.14 2bhoA1 LEU 48 HD13 -1.64 -0.01 -0.17 -0.04 0.93 -0.93 2bhoA1 LEU 48 HD23 -0.44 0.02 -0.11 -0.04 0.89 0.33 2bhoA1 PHE 49 H 0.11 0.46 0.37 -0.55 8.34 8.74 2bhoA1 PHE 49 HA 0.24 0.35 0.99 -0.75 4.62 5.44 2bhoA1 PHE 49 HB2 0.08 -0.00 -0.24 -0.04 3.15 2.94 2bhoA1 PHE 49 HB3 0.06 -0.09 0.05 -0.04 3.06 3.04 2bhoA1 PHE 49 HD2 0.11 0.00 -0.08 -0.04 7.28 7.27 2bhoA1 PHE 49 HE2 0.07 -0.02 -0.12 -0.04 7.38 7.28 2bhoA1 PHE 49 HZ 0.04 0.01 -0.10 -0.04 7.32 7.24 2bhoA1 SER 50 H -0.45 0.49 0.36 -0.55 8.46 8.32 2bhoA1 SER 50 HA -0.24 0.14 0.77 -0.75 4.49 4.41 2bhoA1 SER 50 HB2 0.00 -0.02 -0.07 -0.04 3.95 3.82 2bhoA1 SER 50 HB3 -0.23 -0.05 -0.00 -0.04 3.93 3.61 2bhoA1 GLU 51 H -0.21 0.16 0.24 -0.55 8.60 8.24 2bhoA1 GLU 51 HA -0.23 0.16 0.89 -0.75 4.29 4.34 2bhoA1 GLU 51 HB2 -0.09 -0.00 0.17 -0.04 2.09 2.13 2bhoA1 GLU 51 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.98 2bhoA1 GLU 51 HG2 -0.06 0.07 0.00 -0.04 2.34 2.32 2bhoA1 GLU 51 HG3 -0.11 -0.08 -0.01 -0.04 2.34 2.10 2bhoA1 LEU 52 H -0.09 0.61 0.28 -0.55 8.37 8.62 2bhoA1 LEU 52 HA -0.10 0.24 0.89 -0.75 4.35 4.62 2bhoA1 LEU 52 HB2 -0.07 0.08 -0.16 -0.04 1.64 1.45 2bhoA1 LEU 52 HB3 -0.06 -0.08 -0.04 -0.04 1.64 1.42 2bhoA1 LEU 52 HG -0.10 0.01 -0.14 -0.04 1.64 1.36 2bhoA1 LEU 52 HD13 -0.19 -0.01 -0.35 -0.04 0.93 0.34 2bhoA1 LEU 52 HD23 -0.10 -0.03 -0.43 -0.04 0.89 0.29 2bhoA1 GLY 53 H -0.04 0.10 0.03 -0.55 8.43 7.97 2bhoA1 GLY 53 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2bhoA1 GLY 53 HA3 -0.02 0.15 0.71 -0.51 4.01 4.34 2bhoA1 ALA 54 H -0.01 0.26 0.08 -0.55 8.40 8.18 2bhoA1 ALA 54 HA -0.01 0.16 0.72 -0.75 4.34 4.45 2bhoA1 ALA 54 HB3 -0.00 0.00 0.10 -0.04 1.41 1.46 2bhoA1 ASP 55 H -0.02 0.06 -0.21 -0.55 8.40 7.68 2bhoA1 ASP 55 HA -0.02 0.12 0.40 -0.75 4.63 4.38 2bhoA1 ASP 55 HB2 -0.04 0.12 0.00 -0.04 2.71 2.75 2bhoA1 ASP 55 HB3 -0.03 -0.05 -0.12 -0.04 2.70 2.45 2bhoA1 LEU 56 H -0.02 0.16 0.12 -0.55 8.37 8.08 2bhoA1 LEU 56 HA -0.01 0.13 0.53 -0.75 4.35 4.25 2bhoA1 LEU 56 HB2 -0.01 0.04 0.16 -0.04 1.64 1.79 2bhoA1 LEU 56 HB3 -0.02 0.02 0.21 -0.04 1.64 1.81 2bhoA1 LEU 56 HG -0.01 -0.16 -0.07 -0.04 1.64 1.35 2bhoA1 LEU 56 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 2bhoA1 LEU 56 HD23 -0.01 0.01 0.07 -0.04 0.89 0.91 2bhoA1 PRO 57 HA -0.01 0.06 0.26 -0.51 4.44 4.24 2bhoA1 PRO 57 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 2bhoA1 PRO 57 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 2bhoA1 PRO 57 HG2 -0.00 -0.03 -0.00 -0.04 2.03 1.95 2bhoA1 PRO 57 HG3 -0.00 0.03 0.06 -0.04 2.03 2.09 2bhoA1 PRO 57 HD2 -0.01 -0.00 0.28 -0.04 3.68 3.91 2bhoA1 PRO 57 HD3 -0.01 0.47 0.31 -0.04 3.65 4.38 2bhoA1 THR 58 H -0.01 0.03 -0.76 -0.55 8.28 6.99 2bhoA1 THR 58 HA -0.01 0.12 0.61 -0.75 4.39 4.36 2bhoA1 THR 58 HB -0.01 0.00 0.16 -0.04 4.32 4.43 2bhoA1 THR 58 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2bhoA1 ASN 59 H -0.01 0.42 0.09 -0.55 8.53 8.49 2bhoA1 ASN 59 HA -0.03 0.14 0.96 -0.75 4.76 5.08 2bhoA1 ASN 59 HB2 -0.03 0.13 -0.11 -0.04 2.88 2.83 2bhoA1 ASN 59 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 2bhoA1 ASN 59 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.97 2bhoA1 ASN 59 HD22 -0.03 0.10 -0.01 -0.04 7.74 7.75 2bhoA1 ASP 60 H -0.04 0.17 0.12 -0.55 8.40 8.11 2bhoA1 ASP 60 HA -0.03 0.11 0.36 -0.75 4.63 4.32 2bhoA1 ASP 60 HB2 -0.06 -0.05 0.06 -0.04 2.71 2.61 2bhoA1 ASP 60 HB3 -0.06 0.02 0.06 -0.04 2.70 2.68 2bhoA1 ASN 61 H -0.06 -0.00 -0.33 -0.55 8.53 7.59 2bhoA1 ASN 61 HA -0.08 0.02 0.35 -0.75 4.76 4.29 2bhoA1 ASN 61 HB2 -0.03 0.13 -0.22 -0.04 2.88 2.72 2bhoA1 ASN 61 HB3 -0.05 -0.05 0.24 -0.04 2.79 2.89 2bhoA1 ASN 61 HD21 -0.04 0.21 0.20 -0.04 7.03 7.36 2bhoA1 ASN 61 HD22 -0.02 0.08 0.04 -0.04 7.74 7.80 2bhoA1 LEU 62 H -0.12 0.02 -0.02 -0.55 8.37 7.70 2bhoA1 LEU 62 HA -0.18 0.18 0.80 -0.75 4.35 4.40 2bhoA1 LEU 62 HB2 -0.22 -0.05 0.01 -0.04 1.64 1.35 2bhoA1 LEU 62 HB3 -0.44 0.06 0.12 -0.04 1.64 1.34 2bhoA1 LEU 62 HG -0.12 -0.09 -0.13 -0.04 1.64 1.25 2bhoA1 LEU 62 HD13 -0.16 -0.00 -0.00 -0.04 0.93 0.72 2bhoA1 LEU 62 HD23 -0.14 0.04 -0.06 -0.04 0.89 0.68 2bhoA1 PHE 63 H -0.65 0.11 0.18 -0.55 8.34 7.43 2bhoA1 PHE 63 HA -0.31 0.09 0.64 -0.75 4.62 4.29 2bhoA1 PHE 63 HB2 -0.41 -0.02 0.14 -0.04 3.15 2.82 2bhoA1 PHE 63 HB3 -0.14 0.04 0.10 -0.04 3.06 3.01 2bhoA1 PHE 63 HD2 0.02 0.03 -0.17 -0.04 7.28 7.13 2bhoA1 PHE 63 HE2 0.10 0.02 -0.01 -0.04 7.38 7.44 2bhoA1 PHE 63 HZ 0.07 0.01 0.00 -0.04 7.32 7.35 2bhoA1 GLY 64 H -0.77 0.20 0.08 -0.55 8.43 7.40 2bhoA1 GLY 64 HA2 0.22 0.03 0.30 -0.51 4.01 4.04 2bhoA1 GLY 64 HA3 -0.00 0.25 0.87 -0.51 4.01 4.61 2bhoA1 GLU 65 H -0.25 0.17 -0.20 -0.55 8.60 7.77 2bhoA1 GLU 65 HA -0.21 0.09 0.43 -0.75 4.29 3.84 2bhoA1 GLU 65 HB2 -0.18 0.01 0.08 -0.04 2.09 1.95 2bhoA1 GLU 65 HB3 -0.29 -0.01 0.02 -0.04 1.99 1.67 2bhoA1 GLU 65 HG2 -0.50 0.02 -0.02 -0.04 2.34 1.80 2bhoA1 GLU 65 HG3 -0.19 -0.00 0.04 -0.04 2.34 2.15 2bhoA1 HIS 66 H -0.43 0.01 -0.08 -0.55 8.41 7.37 2bhoA1 HIS 66 HA -0.15 0.25 0.83 -0.75 4.63 4.81 2bhoA1 HIS 66 HB2 -0.58 -0.07 -0.06 -0.04 3.26 2.51 2bhoA1 HIS 66 HB3 -0.31 0.08 -0.06 -0.04 3.20 2.86 2bhoA1 HIS 66 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 2bhoA1 HIS 66 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 2bhoA1 TRP 67 H 0.19 0.24 0.00 -0.55 7.97 7.86 2bhoA1 TRP 67 HA 0.01 -0.01 0.86 -0.75 4.62 4.72 2bhoA1 TRP 67 HB2 -0.00 0.02 0.09 -0.04 3.23 3.29 2bhoA1 TRP 67 HB3 -0.02 0.00 0.01 -0.04 3.23 3.18 2bhoA1 TRP 67 HD1 0.01 0.04 -0.21 -0.04 7.22 7.02 2bhoA1 TRP 67 HE1 0.02 0.16 -0.10 -0.04 10.20 10.25 2bhoA1 TRP 67 HE3 -0.01 -0.00 0.04 -0.04 7.59 7.58 2bhoA1 TRP 67 HZ2 0.14 0.04 -0.02 -0.04 7.44 7.55 2bhoA1 TRP 67 HZ3 -0.08 -0.00 0.02 -0.04 7.13 7.02 2bhoA1 TRP 67 HH2 -0.06 0.01 -0.03 -0.04 7.19 7.06 2bhoA1 PRO 68 HA 0.09 0.03 0.39 -0.51 4.44 4.45 2bhoA1 PRO 68 HB2 0.10 0.03 0.16 -0.04 2.28 2.54 2bhoA1 PRO 68 HB3 0.03 -0.00 0.20 -0.04 2.02 2.21 2bhoA1 PRO 68 HG2 0.06 0.00 -0.09 -0.04 2.03 1.97 2bhoA1 PRO 68 HG3 -0.54 0.07 -0.10 -0.04 2.03 1.43 2bhoA1 PRO 68 HD2 -0.71 0.10 0.34 -0.04 3.68 3.36 2bhoA1 PRO 68 HD3 -0.40 0.05 0.11 -0.04 3.65 3.37 2bhoA1 ALA 69 H -0.08 0.04 0.14 -0.55 8.40 7.95 2bhoA1 ALA 69 HA -0.24 0.03 0.42 -0.75 4.34 3.80 2bhoA1 ALA 69 HB3 -0.18 0.00 0.07 -0.04 1.41 1.27 2bhoA1 HIS 70 H -0.10 0.12 0.13 -0.55 8.41 8.00 2bhoA1 HIS 70 HA 0.01 0.25 0.81 -0.75 4.63 4.95 2bhoA1 HIS 70 HB2 -0.11 -0.05 0.13 -0.04 3.26 3.19 2bhoA1 HIS 70 HB3 -0.07 0.03 -0.04 -0.04 3.20 3.07 2bhoA1 HIS 70 HD2 0.25 0.11 -0.37 -0.04 6.97 6.91 2bhoA1 HIS 70 HE1 -0.21 0.05 -0.36 -0.04 7.75 7.18 2bhoA1 VAL 71 H -0.53 0.75 0.29 -0.55 8.24 8.19 2bhoA1 VAL 71 HA -0.34 0.13 0.85 -0.75 4.13 4.01 2bhoA1 VAL 71 HB -2.76 -0.03 0.03 -0.04 2.12 -0.68 2bhoA1 VAL 71 HG13 -0.28 0.01 -0.19 -0.04 0.97 0.47 2bhoA1 VAL 71 HG23 -0.69 0.02 -0.17 -0.04 0.95 0.07 2bhoA1 GLN 72 H -0.17 0.17 0.18 -0.55 8.47 8.09 2bhoA1 GLN 72 HA -0.08 0.35 1.07 -0.75 4.36 4.94 2bhoA1 GLN 72 HB2 -0.08 -0.05 0.05 -0.04 2.15 2.03 2bhoA1 GLN 72 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.04 2bhoA1 GLN 72 HG2 -0.01 0.04 -0.06 -0.04 2.40 2.33 2bhoA1 GLN 72 HG3 -0.05 0.06 -0.00 -0.04 2.39 2.36 2bhoA1 GLN 72 HE21 -0.02 0.24 -0.21 -0.04 6.97 6.93 2bhoA1 GLN 72 HE22 -0.01 -0.01 -0.16 -0.04 7.69 7.47 2bhoA1 GLY 73 H 0.12 0.50 0.23 -0.55 8.43 8.73 2bhoA1 GLY 73 HA2 0.14 0.23 0.90 -0.51 4.01 4.77 2bhoA1 GLY 73 HA3 0.31 -0.02 0.21 -0.51 4.01 4.00 2bhoA1 ARG 74 H 0.12 0.19 0.07 -0.55 8.46 8.29 2bhoA1 ARG 74 HA 0.07 0.25 0.65 -0.75 4.34 4.56 2bhoA1 ARG 74 HB2 0.06 -0.03 0.10 -0.04 1.90 1.99 2bhoA1 ARG 74 HB3 0.04 -0.08 -0.12 -0.04 1.80 1.60 2bhoA1 ARG 74 HG2 0.04 0.12 -0.19 -0.04 1.67 1.59 2bhoA1 ARG 74 HG3 0.04 -0.00 -0.23 -0.04 1.67 1.44 2bhoA1 ARG 74 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 2bhoA1 ARG 74 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 2bhoA1 LEU 75 H 0.09 0.97 0.02 -0.55 8.37 8.91 2bhoA1 LEU 75 HA 0.06 0.12 0.91 -0.75 4.35 4.69 2bhoA1 LEU 75 HB2 0.17 -0.02 -0.12 -0.04 1.64 1.62 2bhoA1 LEU 75 HB3 0.19 0.11 0.06 -0.04 1.64 1.95 2bhoA1 LEU 75 HG 0.07 0.01 -0.23 -0.04 1.64 1.45 2bhoA1 LEU 75 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 2bhoA1 LEU 75 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.87 2bhoA1 ASP 76 H 0.03 0.19 0.10 -0.55 8.40 8.17 2bhoA1 ASP 76 HA 0.02 0.05 0.32 -0.75 4.63 4.27 2bhoA1 ASP 76 HB2 0.04 -0.02 -0.38 -0.04 2.71 2.31 2bhoA1 ASP 76 HB3 0.03 0.07 0.35 -0.04 2.70 3.12 2bhoA1 GLY 77 H 0.03 0.05 -0.36 -0.55 8.43 7.60 2bhoA1 GLY 77 HA2 0.03 -0.01 0.19 -0.51 4.01 3.71 2bhoA1 GLY 77 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 2bhoA1 LYS 78 H 0.04 0.21 -1.38 -0.55 8.42 6.74 2bhoA1 LYS 78 HA 0.02 0.20 0.72 -0.75 4.32 4.50 2bhoA1 LYS 78 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 2bhoA1 LYS 78 HB3 0.05 0.10 0.16 -0.04 1.79 2.05 2bhoA1 LYS 78 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.28 2bhoA1 LYS 78 HG3 0.01 0.18 0.15 -0.04 1.46 1.76 2bhoA1 LYS 78 HD2 0.02 -0.00 0.06 -0.04 1.69 1.72 2bhoA1 LYS 78 HD3 0.03 -0.07 0.03 -0.04 1.68 1.63 2bhoA1 LYS 78 HE2 -0.01 -0.15 0.08 -0.04 2.99 2.87 2bhoA1 LYS 78 HE3 -0.00 0.17 0.14 -0.04 2.99 3.26 2bhoA1 PRO 79 HA 0.03 0.27 0.56 -0.51 4.44 4.78 2bhoA1 PRO 79 HB2 -0.02 -0.17 -0.04 -0.04 2.28 2.01 2bhoA1 PRO 79 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.98 2bhoA1 PRO 79 HG2 -0.01 0.02 -0.05 -0.04 2.03 1.96 2bhoA1 PRO 79 HG3 0.01 0.08 0.01 -0.04 2.03 2.09 2bhoA1 PRO 79 HD2 0.00 0.22 0.20 -0.04 3.68 4.06 2bhoA1 PRO 79 HD3 0.01 0.30 0.37 -0.04 3.65 4.29 2bhoA1 ILE 80 H 0.06 0.60 0.37 -0.55 8.25 8.73 2bhoA1 ILE 80 HA -0.14 0.15 1.00 -0.75 4.18 4.43 2bhoA1 ILE 80 HB -0.21 0.01 0.06 -0.04 1.89 1.71 2bhoA1 ILE 80 HG12 0.43 -0.03 -0.18 -0.04 1.49 1.67 2bhoA1 ILE 80 HG13 0.19 0.09 -0.19 -0.04 1.21 1.26 2bhoA1 ILE 80 HG23 0.08 0.01 -0.20 -0.04 0.93 0.78 2bhoA1 ILE 80 HD13 0.52 -0.06 -0.26 -0.04 0.88 1.03 2bhoA1 LEU 81 H -0.19 0.58 0.37 -0.55 8.37 8.59 2bhoA1 LEU 81 HA -0.04 0.34 1.02 -0.75 4.35 4.91 2bhoA1 LEU 81 HB2 -0.20 -0.01 -0.13 -0.04 1.64 1.25 2bhoA1 LEU 81 HB3 -0.28 -0.04 0.02 -0.04 1.64 1.29 2bhoA1 LEU 81 HG -0.07 -0.02 -0.16 -0.04 1.64 1.35 2bhoA1 LEU 81 HD13 -0.12 0.07 -0.28 -0.04 0.93 0.56 2bhoA1 LEU 81 HD23 -0.58 0.00 -0.18 -0.04 0.89 0.09 2bhoA1 TRP 82 H -0.15 0.61 0.35 -0.55 7.97 8.23 2bhoA1 TRP 82 HA 0.22 0.25 0.77 -0.75 4.62 5.10 2bhoA1 TRP 82 HB2 0.17 0.03 0.18 -0.04 3.23 3.56 2bhoA1 TRP 82 HB3 0.34 -0.02 -0.00 -0.04 3.23 3.51 2bhoA1 TRP 82 HD1 0.19 -0.05 -0.26 -0.04 7.22 7.05 2bhoA1 TRP 82 HE1 0.07 -0.02 -0.22 -0.04 10.20 9.99 2bhoA1 TRP 82 HE3 0.13 0.03 -0.44 -0.04 7.59 7.27 2bhoA1 TRP 82 HZ2 0.02 0.02 -0.10 -0.04 7.44 7.34 2bhoA1 TRP 82 HZ3 0.05 -0.03 -0.11 -0.04 7.13 7.00 2bhoA1 TRP 82 HH2 0.00 -0.00 -0.08 -0.04 7.19 7.07 2bhoA1 SER 83 H 0.30 0.39 0.37 -0.55 8.46 8.97 2bhoA1 SER 83 HA 0.41 0.24 0.81 -0.75 4.49 5.21 2bhoA1 SER 83 HB2 0.25 -0.03 -0.25 -0.04 3.95 3.88 2bhoA1 SER 83 HB3 0.16 -0.07 -0.05 -0.04 3.93 3.92 2bhoA1 GLN 84 H 0.51 0.28 0.22 -0.55 8.47 8.94 2bhoA1 GLN 84 HA 0.69 0.44 1.05 -0.75 4.36 5.79 2bhoA1 GLN 84 HB2 0.36 -0.02 0.01 -0.04 2.15 2.46 2bhoA1 GLN 84 HB3 0.38 -0.02 -0.22 -0.04 2.02 2.11 2bhoA1 GLN 84 HG2 0.42 -0.03 0.02 -0.04 2.40 2.78 2bhoA1 GLN 84 HG3 0.29 -0.01 -0.25 -0.04 2.39 2.39 2bhoA1 GLN 84 HE21 -0.20 0.00 -0.07 -0.04 6.97 6.66 2bhoA1 GLN 84 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2bhoA1 GLN 85 H 0.46 0.52 0.34 -0.55 8.47 9.24 2bhoA1 GLN 85 HA 0.15 0.04 0.67 -0.75 4.36 4.47 2bhoA1 GLN 85 HB2 -0.83 0.04 -0.30 -0.04 2.15 1.02 2bhoA1 GLN 85 HB3 -0.52 0.01 -0.04 -0.04 2.02 1.43 2bhoA1 GLN 85 HG2 -0.19 0.17 0.04 -0.04 2.40 2.37 2bhoA1 GLN 85 HG3 -0.19 -0.05 0.12 -0.04 2.39 2.23 2bhoA1 GLN 85 HE21 -0.23 -0.03 -0.04 -0.04 6.97 6.64 2bhoA1 GLN 85 HE22 -0.17 0.00 -0.03 -0.04 7.69 7.45 2bhoA1 SER 86 H -0.12 0.12 0.17 -0.55 8.46 8.09 2bhoA1 SER 86 HA -0.63 0.13 0.63 -0.75 4.49 3.86 2bhoA1 SER 86 HB2 -0.67 -0.05 0.15 -0.04 3.95 3.35 2bhoA1 SER 86 HB3 -0.77 -0.02 0.13 -0.04 3.93 3.23 2bhoA1 LEU 87 H -0.26 0.64 0.44 -0.55 8.37 8.65 2bhoA1 LEU 87 HA 0.02 0.05 0.46 -0.75 4.35 4.12 2bhoA1 LEU 87 HB2 -0.09 0.09 0.22 -0.04 1.64 1.82 2bhoA1 LEU 87 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 2bhoA1 LEU 87 HG 0.10 -0.03 -0.13 -0.04 1.64 1.54 2bhoA1 LEU 87 HD13 0.05 -0.05 -0.21 -0.04 0.93 0.68 2bhoA1 LEU 87 HD23 0.13 0.02 -0.08 -0.04 0.89 0.92 2bhoA1 VAL 88 H -0.16 0.03 0.03 -0.55 8.24 7.58 2bhoA1 VAL 88 HA -0.05 0.03 0.39 -0.75 4.13 3.74 2bhoA1 VAL 88 HB -0.13 -0.01 0.08 -0.04 2.12 2.02 2bhoA1 VAL 88 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 2bhoA1 VAL 88 HG23 -0.13 -0.00 0.11 -0.04 0.95 0.89 2bhoA1 GLY 89 H -0.03 0.15 0.18 -0.55 8.43 8.18 2bhoA1 GLY 89 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2bhoA1 GLY 89 HA3 -0.04 0.09 0.53 -0.51 4.01 4.08 2bhoA1 LEU 90 H -0.02 0.65 -0.29 -0.55 8.37 8.17 2bhoA1 LEU 90 HA 0.00 -0.03 0.51 -0.75 4.35 4.08 2bhoA1 LEU 90 HB2 0.01 0.32 0.15 -0.04 1.64 2.09 2bhoA1 LEU 90 HB3 0.07 -0.10 0.10 -0.04 1.64 1.67 2bhoA1 LEU 90 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 2bhoA1 LEU 90 HD13 0.23 -0.03 -0.10 -0.04 0.93 0.99 2bhoA1 LEU 90 HD23 0.13 -0.04 -0.12 -0.04 0.89 0.82 2bhoA1 ASP 91 H 0.02 0.11 0.26 -0.55 8.40 8.25 2bhoA1 ASP 91 HA 0.02 0.28 0.84 -0.75 4.63 5.01 2bhoA1 ASP 91 HB2 0.01 -0.11 0.16 -0.04 2.71 2.73 2bhoA1 ASP 91 HB3 0.01 0.15 0.05 -0.04 2.70 2.87 2bhoA1 ILE 92 H 0.01 0.23 0.15 -0.55 8.25 8.09 2bhoA1 ILE 92 HA 0.01 0.12 0.35 -0.75 4.18 3.91 2bhoA1 ILE 92 HB -0.01 0.05 0.09 -0.04 1.89 1.98 2bhoA1 ILE 92 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 2bhoA1 ILE 92 HG13 -0.04 0.04 -0.05 -0.04 1.21 1.12 2bhoA1 ILE 92 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 2bhoA1 ILE 92 HD13 -0.04 0.04 -0.15 -0.04 0.88 0.69 2bhoA1 ASP 93 H 0.02 0.07 -0.23 -0.55 8.40 7.71 2bhoA1 ASP 93 HA 0.01 0.14 0.46 -0.75 4.63 4.49 2bhoA1 ASP 93 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 2bhoA1 ASP 93 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 2bhoA1 GLU 94 H 0.04 0.10 -0.16 -0.55 8.60 8.03 2bhoA1 GLU 94 HA 0.08 0.09 0.46 -0.75 4.29 4.16 2bhoA1 GLU 94 HB2 0.04 -0.11 0.19 -0.04 2.09 2.16 2bhoA1 GLU 94 HB3 0.06 0.08 -0.04 -0.04 1.99 2.05 2bhoA1 GLU 94 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 2bhoA1 GLU 94 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 2bhoA1 MET 95 H 0.10 0.43 -0.24 -0.55 8.47 8.21 2bhoA1 MET 95 HA 0.37 0.04 0.32 -0.75 4.52 4.49 2bhoA1 MET 95 HB2 0.07 0.04 0.09 -0.04 2.15 2.31 2bhoA1 MET 95 HB3 0.04 0.03 -0.11 -0.04 2.03 1.95 2bhoA1 MET 95 HG2 0.22 0.02 -0.12 -0.04 2.63 2.71 2bhoA1 MET 95 HG3 0.11 -0.02 -0.15 -0.04 2.56 2.46 2bhoA1 MET 95 HE3 0.51 0.01 -0.12 -0.04 2.10 2.45 2bhoA1 GLN 96 H 0.04 0.47 -0.21 -0.55 8.47 8.23 2bhoA1 GLN 96 HA -0.06 0.03 0.38 -0.75 4.36 3.95 2bhoA1 GLN 96 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 2bhoA1 GLN 96 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 2bhoA1 GLN 96 HG2 -0.02 -0.02 -0.16 -0.04 2.40 2.16 2bhoA1 GLN 96 HG3 -0.09 -0.01 0.03 -0.04 2.39 2.28 2bhoA1 GLN 96 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.88 2bhoA1 GLN 96 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 2bhoA1 ALA 97 H 0.09 0.48 -0.14 -0.55 8.40 8.28 2bhoA1 ALA 97 HA 0.10 0.01 0.40 -0.75 4.34 4.09 2bhoA1 ALA 97 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 2bhoA1 TRP 98 H 0.34 0.64 -0.16 -0.55 7.97 8.24 2bhoA1 TRP 98 HA 0.14 0.04 0.37 -0.75 4.62 4.41 2bhoA1 TRP 98 HB2 0.10 0.07 0.09 -0.04 3.23 3.44 2bhoA1 TRP 98 HB3 0.07 0.07 0.12 -0.04 3.23 3.45 2bhoA1 TRP 98 HD1 0.23 -0.01 -0.06 -0.04 7.22 7.34 2bhoA1 TRP 98 HE1 0.17 0.01 -0.19 -0.04 10.20 10.15 2bhoA1 TRP 98 HE3 0.09 -0.01 -0.10 -0.04 7.59 7.52 2bhoA1 TRP 98 HZ2 0.11 -0.16 -0.73 -0.04 7.44 6.62 2bhoA1 TRP 98 HZ3 0.13 -0.05 -0.13 -0.04 7.13 7.04 2bhoA1 TRP 98 HH2 0.15 0.39 -0.08 -0.04 7.19 7.62 2bhoA1 LEU 99 H 0.13 0.61 -0.16 -0.55 8.37 8.40 2bhoA1 LEU 99 HA -0.10 -0.01 0.31 -0.75 4.35 3.79 2bhoA1 LEU 99 HB2 -0.06 0.19 0.18 -0.04 1.64 1.90 2bhoA1 LEU 99 HB3 -0.08 -0.02 -0.09 -0.04 1.64 1.41 2bhoA1 LEU 99 HG -0.12 0.02 -0.04 -0.04 1.64 1.46 2bhoA1 LEU 99 HD13 -0.49 -0.01 -0.10 -0.04 0.93 0.29 2bhoA1 LEU 99 HD23 0.27 -0.02 -0.08 -0.04 0.89 1.03 2bhoA1 GLU 100 H 0.05 0.75 -0.02 -0.55 8.60 8.83 2bhoA1 GLU 100 HA 0.05 -0.02 0.37 -0.75 4.29 3.93 2bhoA1 GLU 100 HB2 0.08 0.11 0.16 -0.04 2.09 2.40 2bhoA1 GLU 100 HB3 0.06 -0.05 -0.00 -0.04 1.99 1.95 2bhoA1 GLU 100 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 2bhoA1 GLU 100 HG3 -0.00 0.22 0.07 -0.04 2.34 2.59 2bhoA1 ARG 101 H 0.17 0.63 -0.31 -0.55 8.46 8.40 2bhoA1 ARG 101 HA 0.17 -0.04 0.36 -0.75 4.34 4.08 2bhoA1 ARG 101 HB2 0.26 0.12 0.13 -0.04 1.90 2.37 2bhoA1 ARG 101 HB3 0.39 0.21 0.15 -0.04 1.80 2.51 2bhoA1 ARG 101 HG2 0.43 -0.04 -0.13 -0.04 1.67 1.88 2bhoA1 ARG 101 HG3 0.31 -0.05 0.02 -0.04 1.67 1.91 2bhoA1 ARG 101 HD2 0.42 0.04 -0.09 -0.04 3.22 3.54 2bhoA1 ARG 101 HD3 0.37 -0.07 -0.02 -0.04 3.22 3.46 2bhoA1 PHE 102 H 0.20 0.57 -0.14 -0.55 8.34 8.41 2bhoA1 PHE 102 HA -0.53 0.00 0.42 -0.75 4.62 3.76 2bhoA1 PHE 102 HB2 -0.33 0.08 0.00 -0.04 3.15 2.86 2bhoA1 PHE 102 HB3 -0.21 0.06 0.07 -0.04 3.06 2.94 2bhoA1 PHE 102 HD2 -0.65 0.02 -0.18 -0.04 7.28 6.44 2bhoA1 PHE 102 HE2 -0.19 -0.01 -0.36 -0.04 7.38 6.78 2bhoA1 PHE 102 HZ -0.09 0.28 -0.53 -0.04 7.32 6.95 2bhoA1 ILE 103 H 0.10 0.91 -0.02 -0.55 8.25 8.70 2bhoA1 ILE 103 HA -0.08 -0.02 0.34 -0.75 4.18 3.67 2bhoA1 ILE 103 HB 0.06 0.15 0.17 -0.04 1.89 2.23 2bhoA1 ILE 103 HG12 0.21 0.30 -0.09 -0.04 1.49 1.86 2bhoA1 ILE 103 HG13 0.22 -0.05 -0.11 -0.04 1.21 1.23 2bhoA1 ILE 103 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 2bhoA1 ILE 103 HD13 0.27 -0.03 -0.10 -0.04 0.88 0.98 2bhoA1 ASP 104 H 0.02 0.76 -0.12 -0.55 8.40 8.52 2bhoA1 ASP 104 HA 0.01 -0.03 0.31 -0.75 4.63 4.16 2bhoA1 ASP 104 HB2 0.07 0.24 0.16 -0.04 2.71 3.13 2bhoA1 ASP 104 HB3 0.07 0.06 0.02 -0.04 2.70 2.81 2bhoA1 ASP 105 H -0.05 0.45 -0.28 -0.55 8.40 7.98 2bhoA1 ASP 105 HA -0.00 -0.02 0.31 -0.75 4.63 4.17 2bhoA1 ASP 105 HB2 -0.00 0.11 0.11 -0.04 2.71 2.89 2bhoA1 ASP 105 HB3 -0.36 0.11 0.05 -0.04 2.70 2.46 2bhoA1 ILE 106 H -0.29 0.50 -0.29 -0.55 8.25 7.62 2bhoA1 ILE 106 HA -0.28 0.00 0.34 -0.75 4.18 3.49 2bhoA1 ILE 106 HB -0.24 0.14 0.17 -0.04 1.89 1.92 2bhoA1 ILE 106 HG12 -0.64 -0.07 -0.08 -0.04 1.49 0.66 2bhoA1 ILE 106 HG13 -0.75 0.42 0.04 -0.04 1.21 0.88 2bhoA1 ILE 106 HG23 -0.23 -0.03 -0.12 -0.04 0.93 0.52 2bhoA1 ILE 106 HD13 -0.38 -0.05 -0.16 -0.04 0.88 0.24 2bhoA1 GLU 107 H -0.10 0.54 -0.06 -0.55 8.60 8.43 2bhoA1 GLU 107 HA -0.02 -0.03 0.34 -0.75 4.29 3.82 2bhoA1 GLU 107 HB2 -0.01 0.21 0.16 -0.04 2.09 2.42 2bhoA1 GLU 107 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.90 2bhoA1 GLU 107 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.22 2bhoA1 GLU 107 HG3 -0.05 0.24 0.07 -0.04 2.34 2.55 2bhoA1 GLN 108 H -0.03 0.52 -0.11 -0.55 8.47 8.30 2bhoA1 GLN 108 HA -0.00 -0.02 0.34 -0.75 4.36 3.92 2bhoA1 GLN 108 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 2bhoA1 GLN 108 HB3 -0.01 0.10 0.04 -0.04 2.02 2.12 2bhoA1 GLN 108 HG2 -0.00 0.02 -0.07 -0.04 2.40 2.30 2bhoA1 GLN 108 HG3 0.00 -0.04 0.07 -0.04 2.39 2.38 2bhoA1 GLN 108 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 2bhoA1 GLN 108 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2bhoA1 ARG 109 H -0.06 0.38 -0.56 -0.55 8.46 7.67 2bhoA1 ARG 109 HA -0.03 0.05 0.74 -0.75 4.34 4.35 2bhoA1 ARG 109 HB2 -0.09 0.10 0.14 -0.04 1.90 2.01 2bhoA1 ARG 109 HB3 -0.06 -0.13 0.03 -0.04 1.80 1.60 2bhoA1 ARG 109 HG2 -0.04 -0.09 -0.07 -0.04 1.67 1.42 2bhoA1 ARG 109 HG3 -0.09 0.61 0.10 -0.04 1.67 2.25 2bhoA1 ARG 109 HD2 -0.11 -0.03 -0.09 -0.04 3.22 2.94 2bhoA1 ARG 109 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.02 2bhoA1 LYS 110 H -0.05 0.56 0.06 -0.55 8.42 8.44 2bhoA1 LYS 110 HA -0.02 0.08 0.40 -0.75 4.32 4.02 2bhoA1 LYS 110 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 2bhoA1 LYS 110 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2bhoA1 LYS 110 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 2bhoA1 LYS 110 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2bhoA1 LYS 110 HD2 -0.02 0.05 -0.02 -0.04 1.69 1.66 2bhoA1 LYS 110 HD3 0.18 -0.06 -0.03 -0.04 1.68 1.73 2bhoA1 LYS 110 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2bhoA1 LYS 110 HE3 0.10 0.07 0.03 -0.04 2.99 3.15