============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 7.010 -2.456 1.987 -99.200 -91.000 TYR 22 0.840 0.112 -13.430 2.698 -99.200 -91.000 PHE 42 1.000 5.308 -16.861 7.079 -99.200 -91.000 PHE 43 1.000 7.308 -18.454 11.500 -99.200 -91.000 PHE 55 1.000 11.438 -16.333 7.763 -99.200 -91.000 PHE 59 1.000 7.402 -15.316 15.252 -99.200 -91.000 PHE 72 1.000 15.625 -13.734 7.636 -99.200 -91.000 TYR 74 0.840 14.424 -18.837 4.525 -99.200 -91.000 PHE 76 1.000 9.557 -16.143 1.489 -99.200 -91.000 TYR 78 0.840 4.499 -26.343 0.861 -99.200 -91.000 HIS 88 0.900 13.118 -4.753 8.912 -99.200 -91.000 TYR 98 0.840 6.212 -10.836 17.964 -99.200 -91.000 TRP 99 1.040 3.965 -5.465 11.743 -99.200 -91.000 TRP6 99 1.020 2.342 -5.389 10.028 -99.200 -91.000 PHE 101 1.000 7.095 -4.732 7.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otdB1 SER 21 HA 0.01 0.02 0.21 -0.75 4.49 3.97 1otdB1 SER 21 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 1otdB1 SER 21 HB3 0.02 0.10 0.08 -0.04 3.93 4.09 1otdB1 GLN 22 H 0.01 0.15 0.10 -0.55 8.47 8.19 1otdB1 GLN 22 HA -0.01 0.14 0.52 -0.75 4.36 4.25 1otdB1 GLN 22 HB2 0.01 -0.04 0.09 -0.04 2.15 2.18 1otdB1 GLN 22 HB3 -0.01 0.05 0.04 -0.04 2.02 2.05 1otdB1 GLN 22 HG2 0.01 -0.04 0.10 -0.04 2.40 2.42 1otdB1 GLN 22 HG3 0.00 0.03 0.04 -0.04 2.39 2.43 1otdB1 GLN 22 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 1otdB1 GLN 22 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1otdB1 LEU 23 H 0.03 0.08 -0.17 -0.55 8.37 7.77 1otdB1 LEU 23 HA -0.01 0.11 0.43 -0.75 4.35 4.13 1otdB1 LEU 23 HB2 0.07 -0.03 0.09 -0.04 1.64 1.73 1otdB1 LEU 23 HB3 0.06 -0.00 -0.10 -0.04 1.64 1.56 1otdB1 LEU 23 HG 0.22 0.02 -0.03 -0.04 1.64 1.80 1otdB1 LEU 23 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.93 1otdB1 LEU 23 HD23 0.20 0.01 -0.03 -0.04 0.89 1.02 1otdB1 ASP 24 H 0.00 0.17 -0.30 -0.55 8.40 7.72 1otdB1 ASP 24 HA -0.02 -0.11 0.50 -0.75 4.63 4.24 1otdB1 ASP 24 HB2 0.00 0.24 0.11 -0.04 2.71 3.01 1otdB1 ASP 24 HB3 -0.00 0.03 0.14 -0.04 2.70 2.83 1otdB1 ASN 25 H -0.04 0.25 -0.51 -0.55 8.53 7.69 1otdB1 ASN 25 HA -0.04 0.10 0.61 -0.75 4.76 4.68 1otdB1 ASN 25 HB2 -0.04 0.12 0.12 -0.04 2.88 3.05 1otdB1 ASN 25 HB3 -0.04 -0.08 0.08 -0.04 2.79 2.71 1otdB1 ASN 25 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 1otdB1 ASN 25 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.60 1otdB1 LEU 26 H -0.15 0.31 -0.34 -0.55 8.37 7.64 1otdB1 LEU 26 HA -0.25 0.05 0.66 -0.75 4.35 4.06 1otdB1 LEU 26 HB2 -0.52 0.10 0.14 -0.04 1.64 1.32 1otdB1 LEU 26 HB3 -1.47 -0.14 0.08 -0.04 1.64 0.07 1otdB1 LEU 26 HG -0.20 0.14 0.15 -0.04 1.64 1.69 1otdB1 LEU 26 HD13 -0.22 -0.03 0.01 -0.04 0.93 0.65 1otdB1 LEU 26 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.65 1otdB1 ALA 27 H -0.15 0.10 0.19 -0.55 8.40 8.00 1otdB1 ALA 27 HA -0.04 0.15 0.37 -0.75 4.34 4.07 1otdB1 ALA 27 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 1otdB1 PHE 28 H -0.72 0.04 -0.28 -0.55 8.34 6.84 1otdB1 PHE 28 HA 0.03 0.17 0.86 -0.75 4.62 4.93 1otdB1 PHE 28 HB2 0.05 0.20 0.09 -0.04 3.15 3.44 1otdB1 PHE 28 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.95 1otdB1 PHE 28 HD2 0.07 0.11 -0.13 -0.04 7.28 7.28 1otdB1 PHE 28 HE2 -0.18 0.00 -0.03 -0.04 7.38 7.13 1otdB1 PHE 28 HZ -0.25 0.01 -0.03 -0.04 7.32 7.01 1otdB1 GLY 29 H 0.23 0.60 0.28 -0.55 8.43 8.99 1otdB1 GLY 29 HA2 0.01 -0.15 0.44 -0.51 4.01 3.80 1otdB1 GLY 29 HA3 0.09 0.05 0.31 -0.51 4.01 3.94 1otdB1 ALA 30 H -0.03 0.03 0.27 -0.55 8.40 8.13 1otdB1 ALA 30 HA 0.19 0.31 0.94 -0.75 4.34 5.02 1otdB1 ALA 30 HB3 0.33 0.01 -0.02 -0.04 1.41 1.68 1otdB1 ILE 31 H -0.05 0.63 0.30 -0.55 8.25 8.58 1otdB1 ILE 31 HA -0.12 0.24 0.99 -0.75 4.18 4.54 1otdB1 ILE 31 HB -0.32 -0.03 0.17 -0.04 1.89 1.67 1otdB1 ILE 31 HG12 -0.45 0.02 -0.05 -0.04 1.49 0.97 1otdB1 ILE 31 HG13 -0.26 -0.14 -0.42 -0.04 1.21 0.35 1otdB1 ILE 31 HG23 -0.27 0.02 -0.09 -0.04 0.93 0.55 1otdB1 ILE 31 HD13 -0.25 0.00 -0.12 -0.04 0.88 0.47 1otdB1 GLN 32 H -0.35 0.39 0.29 -0.55 8.47 8.26 1otdB1 GLN 32 HA -1.18 0.35 1.19 -0.75 4.36 3.96 1otdB1 GLN 32 HB2 -2.16 -0.02 0.05 -0.04 2.15 -0.02 1otdB1 GLN 32 HB3 -0.62 -0.14 0.17 -0.04 2.02 1.39 1otdB1 GLN 32 HG2 -0.64 0.05 -0.04 -0.04 2.40 1.72 1otdB1 GLN 32 HG3 -1.79 0.08 0.09 -0.04 2.39 0.73 1otdB1 GLN 32 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 1otdB1 GLN 32 HE22 -0.23 -0.00 -0.04 -0.04 7.69 7.38 1otdB1 LEU 33 H -0.36 0.75 0.37 -0.55 8.37 8.57 1otdB1 LEU 33 HA -0.14 0.32 0.96 -0.75 4.35 4.74 1otdB1 LEU 33 HB2 0.12 -0.03 -0.08 -0.04 1.64 1.62 1otdB1 LEU 33 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.53 1otdB1 LEU 33 HG -0.33 -0.02 -0.36 -0.04 1.64 0.89 1otdB1 LEU 33 HD13 -0.54 -0.01 -0.16 -0.04 0.93 0.18 1otdB1 LEU 33 HD23 -0.37 0.03 -0.27 -0.04 0.89 0.24 1otdB1 ASP 34 H 0.01 0.45 0.23 -0.55 8.40 8.54 1otdB1 ASP 34 HA 0.15 0.27 0.92 -0.75 4.63 5.22 1otdB1 ASP 34 HB2 0.08 0.03 0.23 -0.04 2.71 3.01 1otdB1 ASP 34 HB3 0.02 0.11 0.14 -0.04 2.70 2.93 1otdB1 GLY 35 H 0.19 0.23 0.12 -0.55 8.43 8.43 1otdB1 GLY 35 HA2 -0.14 0.13 0.26 -0.51 4.01 3.75 1otdB1 GLY 35 HA3 0.08 0.12 0.31 -0.51 4.01 4.00 1otdB1 ASP 36 H 0.13 -0.03 -0.36 -0.55 8.40 7.59 1otdB1 ASP 36 HA 0.14 0.26 0.79 -0.75 4.63 5.07 1otdB1 ASP 36 HB2 0.07 -0.09 -0.04 -0.04 2.71 2.61 1otdB1 ASP 36 HB3 0.07 0.04 0.09 -0.04 2.70 2.85 1otdB1 GLY 37 H 0.23 0.52 -0.19 -0.55 8.43 8.43 1otdB1 GLY 37 HA2 -0.09 0.09 0.22 -0.51 4.01 3.73 1otdB1 GLY 37 HA3 0.10 0.08 0.53 -0.51 4.01 4.21 1otdB1 THR 38 H 0.04 -0.05 -0.15 -0.55 8.28 7.57 1otdB1 THR 38 HA -0.03 0.19 0.50 -0.75 4.39 4.30 1otdB1 THR 38 HB -0.00 -0.14 0.03 -0.04 4.32 4.18 1otdB1 THR 38 HG23 -0.02 0.10 -0.14 -0.04 1.22 1.12 1otdB1 ILE 39 H -0.05 0.69 0.27 -0.55 8.25 8.61 1otdB1 ILE 39 HA -0.11 0.13 0.72 -0.75 4.18 4.17 1otdB1 ILE 39 HB -0.05 0.05 0.19 -0.04 1.89 2.03 1otdB1 ILE 39 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.36 1otdB1 ILE 39 HG13 -0.03 0.03 0.08 -0.04 1.21 1.26 1otdB1 ILE 39 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 1otdB1 ILE 39 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 1otdB1 LEU 40 H -0.15 0.79 0.49 -0.55 8.37 8.96 1otdB1 LEU 40 HA -0.06 0.13 0.82 -0.75 4.35 4.49 1otdB1 LEU 40 HB2 -0.22 -0.04 -0.03 -0.04 1.64 1.30 1otdB1 LEU 40 HB3 -0.10 -0.02 -0.01 -0.04 1.64 1.48 1otdB1 LEU 40 HG -0.11 0.02 -0.14 -0.04 1.64 1.37 1otdB1 LEU 40 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.62 1otdB1 LEU 40 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.60 1otdB1 GLN 41 H -0.15 0.36 0.39 -0.55 8.47 8.52 1otdB1 GLN 41 HA 0.02 0.21 0.71 -0.75 4.36 4.54 1otdB1 GLN 41 HB2 -0.10 -0.12 0.02 -0.04 2.15 1.90 1otdB1 GLN 41 HB3 0.08 -0.02 0.02 -0.04 2.02 2.06 1otdB1 GLN 41 HG2 0.02 0.16 0.04 -0.04 2.40 2.57 1otdB1 GLN 41 HG3 -0.07 -0.05 -0.33 -0.04 2.39 1.90 1otdB1 GLN 41 HE21 0.31 -0.01 -0.05 -0.04 6.97 7.18 1otdB1 GLN 41 HE22 0.08 -0.01 -0.07 -0.04 7.69 7.65 1otdB1 TYR 42 H 0.12 0.27 0.10 -0.55 8.29 8.24 1otdB1 TYR 42 HA 0.00 0.21 0.87 -0.75 4.56 4.89 1otdB1 TYR 42 HB2 -0.04 0.02 -0.36 -0.04 3.06 2.64 1otdB1 TYR 42 HB3 -0.01 0.08 0.04 -0.04 2.98 3.06 1otdB1 TYR 42 HD2 -0.01 -0.01 -0.16 -0.04 7.15 6.94 1otdB1 TYR 42 HE2 0.06 0.02 -0.21 -0.04 6.85 6.68 1otdB1 ASN 43 H -0.15 0.28 0.29 -0.55 8.53 8.41 1otdB1 ASN 43 HA 0.07 0.24 0.66 -0.75 4.76 4.97 1otdB1 ASN 43 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 1otdB1 ASN 43 HB3 0.03 0.01 -0.01 -0.04 2.79 2.78 1otdB1 ASN 43 HD21 -0.17 0.52 0.19 -0.04 7.03 7.53 1otdB1 ASN 43 HD22 -0.13 0.41 0.19 -0.04 7.74 8.17 1otdB1 ALA 44 H 0.02 0.20 0.19 -0.55 8.40 8.26 1otdB1 ALA 44 HA 0.07 0.08 0.40 -0.75 4.34 4.14 1otdB1 ALA 44 HB3 0.02 0.06 0.15 -0.04 1.41 1.60 1otdB1 ALA 45 H -0.02 0.19 -0.11 -0.55 8.40 7.90 1otdB1 ALA 45 HA 0.02 0.12 0.29 -0.75 4.34 4.01 1otdB1 ALA 45 HB3 -0.02 0.09 -0.29 -0.04 1.41 1.15 1otdB1 GLU 46 H -0.06 0.04 -0.26 -0.55 8.60 7.77 1otdB1 GLU 46 HA 0.02 0.08 0.55 -0.75 4.29 4.18 1otdB1 GLU 46 HB2 -0.24 -0.22 0.14 -0.04 2.09 1.74 1otdB1 GLU 46 HB3 -0.62 0.14 0.07 -0.04 1.99 1.53 1otdB1 GLU 46 HG2 -0.83 0.01 -0.12 -0.04 2.34 1.37 1otdB1 GLU 46 HG3 -0.23 0.03 -0.22 -0.04 2.34 1.88 1otdB1 GLY 47 H 0.10 0.46 -0.14 -0.55 8.43 8.31 1otdB1 GLY 47 HA2 0.29 -0.08 0.36 -0.51 4.01 4.07 1otdB1 GLY 47 HA3 0.19 0.13 0.29 -0.51 4.01 4.12 1otdB1 ASP 48 H 0.07 0.44 -0.29 -0.55 8.40 8.07 1otdB1 ASP 48 HA 0.06 0.04 0.41 -0.75 4.63 4.38 1otdB1 ASP 48 HB2 0.05 0.12 0.15 -0.04 2.71 2.99 1otdB1 ASP 48 HB3 0.05 -0.03 0.04 -0.04 2.70 2.71 1otdB1 ILE 49 H 0.09 0.30 -0.27 -0.55 8.25 7.82 1otdB1 ILE 49 HA 0.09 0.05 0.50 -0.75 4.18 4.07 1otdB1 ILE 49 HB 0.15 0.08 0.17 -0.04 1.89 2.25 1otdB1 ILE 49 HG12 0.08 -0.05 0.02 -0.04 1.49 1.51 1otdB1 ILE 49 HG13 0.08 0.17 0.07 -0.04 1.21 1.49 1otdB1 ILE 49 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.90 1otdB1 ILE 49 HD13 0.12 -0.05 -0.07 -0.04 0.88 0.83 1otdB1 THR 50 H 0.14 0.31 -0.13 -0.55 8.28 8.05 1otdB1 THR 50 HA 0.14 0.17 0.42 -0.75 4.39 4.37 1otdB1 THR 50 HB 0.13 0.02 0.01 -0.04 4.32 4.43 1otdB1 THR 50 HG23 0.24 0.00 -0.11 -0.04 1.22 1.31 1otdB1 GLY 51 H 0.09 0.58 -0.06 -0.55 8.43 8.50 1otdB1 GLY 51 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 1otdB1 GLY 51 HA3 0.04 0.11 0.61 -0.51 4.01 4.25 1otdB1 ARG 52 H 0.11 -0.03 -0.36 -0.55 8.46 7.63 1otdB1 ARG 52 HA -0.02 0.12 0.36 -0.75 4.34 4.05 1otdB1 ARG 52 HB2 0.08 -0.07 -0.11 -0.04 1.90 1.77 1otdB1 ARG 52 HB3 -0.23 -0.03 -0.19 -0.04 1.80 1.31 1otdB1 ARG 52 HG2 -0.08 -0.04 -0.09 -0.04 1.67 1.41 1otdB1 ARG 52 HG3 -0.07 0.01 -0.04 -0.04 1.67 1.52 1otdB1 ARG 52 HD2 0.02 0.07 -0.27 -0.04 3.22 3.00 1otdB1 ARG 52 HD3 0.07 -0.08 -0.14 -0.04 3.22 3.04 1otdB1 ASN 53 H -0.06 0.15 0.13 -0.55 8.53 8.20 1otdB1 ASN 53 HA 0.01 0.22 0.70 -0.75 4.76 4.94 1otdB1 ASN 53 HB2 -0.02 0.15 0.11 -0.04 2.88 3.08 1otdB1 ASN 53 HB3 -0.05 -0.02 0.20 -0.04 2.79 2.89 1otdB1 ASN 53 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1otdB1 ASN 53 HD22 -0.02 0.08 0.03 -0.04 7.74 7.79 1otdB1 PRO 54 HA -0.08 0.04 0.19 -0.51 4.44 4.09 1otdB1 PRO 54 HB2 0.09 0.00 -0.05 -0.04 2.28 2.27 1otdB1 PRO 54 HB3 0.24 0.27 -0.07 -0.04 2.02 2.42 1otdB1 PRO 54 HG2 0.10 -0.00 -0.04 -0.04 2.03 2.05 1otdB1 PRO 54 HG3 0.24 0.08 -0.09 -0.04 2.03 2.21 1otdB1 PRO 54 HD2 0.04 0.06 0.18 -0.04 3.68 3.93 1otdB1 PRO 54 HD3 0.08 0.40 0.30 -0.04 3.65 4.39 1otdB1 LYS 55 H -0.01 0.09 -0.31 -0.55 8.42 7.63 1otdB1 LYS 55 HA -0.01 0.13 0.55 -0.75 4.32 4.24 1otdB1 LYS 55 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 1otdB1 LYS 55 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.74 1otdB1 LYS 55 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1otdB1 LYS 55 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 1otdB1 LYS 55 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1otdB1 LYS 55 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1otdB1 LYS 55 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1otdB1 LYS 55 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1otdB1 GLU 56 H -0.06 0.15 -0.22 -0.55 8.60 7.92 1otdB1 GLU 56 HA -0.05 0.16 0.38 -0.75 4.29 4.02 1otdB1 GLU 56 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 1otdB1 GLU 56 HB3 -0.07 0.01 0.09 -0.04 1.99 1.98 1otdB1 GLU 56 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 1otdB1 GLU 56 HG3 -0.07 0.01 -0.17 -0.04 2.34 2.08 1otdB1 VAL 57 H -0.19 0.34 -0.18 -0.55 8.24 7.66 1otdB1 VAL 57 HA -0.14 0.15 0.58 -0.75 4.13 3.97 1otdB1 VAL 57 HB -0.30 -0.09 -0.04 -0.04 2.12 1.65 1otdB1 VAL 57 HG13 -0.32 0.01 -0.09 -0.04 0.97 0.53 1otdB1 VAL 57 HG23 -0.82 0.01 -0.24 -0.04 0.95 -0.14 1otdB1 ILE 58 H -0.09 0.23 -0.54 -0.55 8.25 7.31 1otdB1 ILE 58 HA -0.05 -0.05 0.25 -0.75 4.18 3.57 1otdB1 ILE 58 HB -0.03 0.10 0.07 -0.04 1.89 1.99 1otdB1 ILE 58 HG12 -0.02 0.20 0.12 -0.04 1.49 1.75 1otdB1 ILE 58 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.15 1otdB1 ILE 58 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1otdB1 ILE 58 HD13 0.02 -0.04 -0.22 -0.04 0.88 0.61 1otdB1 GLY 59 H -0.04 0.45 0.31 -0.55 8.43 8.60 1otdB1 GLY 59 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.83 1otdB1 GLY 59 HA3 -0.03 0.11 0.60 -0.51 4.01 4.18 1otdB1 LYS 60 H -0.06 0.59 -0.17 -0.55 8.42 8.23 1otdB1 LYS 60 HA -0.05 0.10 0.56 -0.75 4.32 4.18 1otdB1 LYS 60 HB2 -0.08 0.05 0.04 -0.04 1.87 1.83 1otdB1 LYS 60 HB3 -0.07 -0.11 0.06 -0.04 1.79 1.63 1otdB1 LYS 60 HG2 -0.05 -0.03 -0.07 -0.04 1.46 1.27 1otdB1 LYS 60 HG3 -0.07 0.21 -0.10 -0.04 1.46 1.47 1otdB1 LYS 60 HD2 -0.09 -0.06 -0.04 -0.04 1.69 1.47 1otdB1 LYS 60 HD3 -0.06 -0.07 -0.04 -0.04 1.68 1.46 1otdB1 LYS 60 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.82 1otdB1 LYS 60 HE3 -0.06 0.25 -0.00 -0.04 2.99 3.14 1otdB1 ASN 61 H -0.05 0.16 0.15 -0.55 8.53 8.24 1otdB1 ASN 61 HA -0.04 0.19 0.60 -0.75 4.76 4.76 1otdB1 ASN 61 HB2 -0.02 0.12 0.05 -0.04 2.88 2.98 1otdB1 ASN 61 HB3 -0.05 -0.09 0.12 -0.04 2.79 2.73 1otdB1 ASN 61 HD21 0.08 0.29 0.05 -0.04 7.03 7.41 1otdB1 ASN 61 HD22 0.02 -0.01 -0.16 -0.04 7.74 7.54 1otdB1 PHE 62 H -0.09 0.79 0.30 -0.55 8.34 8.79 1otdB1 PHE 62 HA -0.29 0.02 0.31 -0.75 4.62 3.90 1otdB1 PHE 62 HB2 -0.41 0.06 0.06 -0.04 3.15 2.82 1otdB1 PHE 62 HB3 -0.99 -0.00 0.12 -0.04 3.06 2.14 1otdB1 PHE 62 HD2 -1.19 0.00 -0.14 -0.04 7.28 5.91 1otdB1 PHE 62 HE2 -0.43 0.02 -0.13 -0.04 7.38 6.79 1otdB1 PHE 62 HZ -0.32 0.02 -0.13 -0.04 7.32 6.85 1otdB1 PHE 63 H -0.26 0.15 -0.05 -0.55 8.34 7.62 1otdB1 PHE 63 HA -0.42 0.17 0.25 -0.75 4.62 3.86 1otdB1 PHE 63 HB2 -0.12 0.03 -0.02 -0.04 3.15 2.99 1otdB1 PHE 63 HB3 -0.16 0.01 -0.07 -0.04 3.06 2.80 1otdB1 PHE 63 HD2 -0.26 0.05 -0.12 -0.04 7.28 6.91 1otdB1 PHE 63 HE2 -0.90 0.02 -0.14 -0.04 7.38 6.32 1otdB1 PHE 63 HZ -0.51 0.03 -0.13 -0.04 7.32 6.66 1otdB1 LYS 64 H -0.06 -0.01 -0.33 -0.55 8.42 7.47 1otdB1 LYS 64 HA -0.08 0.22 0.60 -0.75 4.32 4.31 1otdB1 LYS 64 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.74 1otdB1 LYS 64 HB3 -0.05 0.06 -0.02 -0.04 1.79 1.74 1otdB1 LYS 64 HG2 0.03 -0.10 -0.10 -0.04 1.46 1.24 1otdB1 LYS 64 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.42 1otdB1 LYS 64 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 1otdB1 LYS 64 HD3 -0.03 0.08 -0.11 -0.04 1.68 1.57 1otdB1 LYS 64 HE2 0.00 -0.05 -0.11 -0.04 2.99 2.79 1otdB1 LYS 64 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1otdB1 ASP 65 H -0.15 0.26 -0.14 -0.55 8.40 7.81 1otdB1 ASP 65 HA -0.10 0.25 0.82 -0.75 4.63 4.84 1otdB1 ASP 65 HB2 -0.07 -0.07 -0.00 -0.04 2.71 2.53 1otdB1 ASP 65 HB3 -0.09 0.03 0.18 -0.04 2.70 2.78 1otdB1 VAL 66 H -0.20 0.31 0.13 -0.55 8.24 7.93 1otdB1 VAL 66 HA -0.09 0.11 0.37 -0.75 4.13 3.76 1otdB1 VAL 66 HB -0.23 -0.02 0.09 -0.04 2.12 1.92 1otdB1 VAL 66 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.68 1otdB1 VAL 66 HG23 -0.11 -0.01 -0.08 -0.04 0.95 0.71 1otdB1 ALA 67 H -0.53 0.44 -0.16 -0.55 8.40 7.61 1otdB1 ALA 67 HA -0.35 0.18 0.79 -0.75 4.34 4.21 1otdB1 ALA 67 HB3 -1.28 -0.00 -0.03 -0.04 1.41 0.06 1otdB1 PRO 68 HA -0.23 0.36 0.38 -0.51 4.44 4.44 1otdB1 PRO 68 HB2 -0.33 -0.01 0.00 -0.04 2.28 1.91 1otdB1 PRO 68 HB3 -0.32 0.17 -0.01 -0.04 2.02 1.82 1otdB1 PRO 68 HG2 -0.99 -0.07 -0.01 -0.04 2.03 0.92 1otdB1 PRO 68 HG3 -1.19 0.11 -0.04 -0.04 2.03 0.87 1otdB1 PRO 68 HD2 -0.36 0.16 -0.04 -0.04 3.68 3.40 1otdB1 PRO 68 HD3 -0.38 0.27 -0.65 -0.04 3.65 2.84 1otdB1 CYS 69 H -0.17 0.08 -0.35 -0.55 8.50 7.52 1otdB1 CYS 69 HA 0.01 0.13 0.42 -0.75 4.58 4.39 1otdB1 CYS 69 HB2 0.13 0.05 0.11 -0.04 2.97 3.22 1otdB1 CYS 69 HB3 0.07 -0.03 0.05 -0.04 2.97 3.02 1otdB1 THR 70 H -0.19 0.64 -0.36 -0.55 8.28 7.81 1otdB1 THR 70 HA 0.02 0.12 0.57 -0.75 4.39 4.34 1otdB1 THR 70 HB -1.36 -0.12 0.08 -0.04 4.32 2.88 1otdB1 THR 70 HG23 -0.42 -0.01 -0.10 -0.04 1.22 0.65 1otdB1 ASP 71 H -0.05 0.57 -0.33 -0.55 8.40 8.04 1otdB1 ASP 71 HA -0.07 -0.07 0.71 -0.75 4.63 4.44 1otdB1 ASP 71 HB2 -0.05 0.28 0.17 -0.04 2.71 3.07 1otdB1 ASP 71 HB3 -0.05 0.07 0.26 -0.04 2.70 2.94 1otdB1 SER 72 H -0.00 0.24 0.19 -0.55 8.46 8.34 1otdB1 SER 72 HA 0.03 0.23 0.61 -0.75 4.49 4.60 1otdB1 SER 72 HB2 0.10 0.00 0.08 -0.04 3.95 4.09 1otdB1 SER 72 HB3 0.14 0.21 -0.15 -0.04 3.93 4.09 1otdB1 PRO 73 HA -0.02 0.02 0.49 -0.51 4.44 4.42 1otdB1 PRO 73 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1otdB1 PRO 73 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1otdB1 PRO 73 HG2 0.00 0.09 0.08 -0.04 2.03 2.17 1otdB1 PRO 73 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 1otdB1 PRO 73 HD2 0.03 0.15 0.21 -0.04 3.68 4.02 1otdB1 PRO 73 HD3 0.01 0.21 0.16 -0.04 3.65 3.98 1otdB1 GLU 74 H 0.05 0.15 -0.25 -0.55 8.60 7.99 1otdB1 GLU 74 HA -0.08 0.13 0.41 -0.75 4.29 4.00 1otdB1 GLU 74 HB2 -0.10 0.06 0.09 -0.04 2.09 2.09 1otdB1 GLU 74 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1otdB1 GLU 74 HG2 0.17 -0.02 -0.21 -0.04 2.34 2.24 1otdB1 GLU 74 HG3 0.26 0.07 -0.10 -0.04 2.34 2.53 1otdB1 PHE 75 H 0.09 0.27 -0.41 -0.55 8.34 7.74 1otdB1 PHE 75 HA -0.20 0.18 0.77 -0.75 4.62 4.61 1otdB1 PHE 75 HB2 -0.33 -0.00 -0.13 -0.04 3.15 2.64 1otdB1 PHE 75 HB3 -0.09 0.17 0.26 -0.04 3.06 3.36 1otdB1 PHE 75 HD2 -0.52 -0.01 -0.20 -0.04 7.28 6.51 1otdB1 PHE 75 HE2 0.38 -0.02 -0.15 -0.04 7.38 7.55 1otdB1 PHE 75 HZ 0.32 -0.02 -0.14 -0.04 7.32 7.45 1otdB1 SER 76 H -0.02 0.53 0.37 -0.55 8.46 8.78 1otdB1 SER 76 HA -0.79 0.02 0.40 -0.75 4.49 3.36 1otdB1 SER 76 HB2 -0.83 -0.02 0.05 -0.04 3.95 3.10 1otdB1 SER 76 HB3 -0.66 0.10 0.12 -0.04 3.93 3.45 1otdB1 GLY 77 H -0.05 0.44 -0.14 -0.55 8.43 8.13 1otdB1 GLY 77 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 1otdB1 GLY 77 HA3 -0.03 0.04 0.38 -0.51 4.01 3.88 1otdB1 LYS 78 H -0.02 0.27 -0.23 -0.55 8.42 7.89 1otdB1 LYS 78 HA -0.01 0.01 0.42 -0.75 4.32 3.98 1otdB1 LYS 78 HB2 -0.01 0.15 -0.04 -0.04 1.87 1.93 1otdB1 LYS 78 HB3 0.02 -0.05 -0.08 -0.04 1.79 1.63 1otdB1 LYS 78 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1otdB1 LYS 78 HG3 -0.08 0.05 0.04 -0.04 1.46 1.42 1otdB1 LYS 78 HD2 -0.37 0.30 0.05 -0.04 1.69 1.63 1otdB1 LYS 78 HD3 -0.08 -0.08 -0.02 -0.04 1.68 1.46 1otdB1 LYS 78 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 1otdB1 LYS 78 HE3 -0.16 -0.04 0.07 -0.04 2.99 2.82 1otdB1 PHE 79 H 0.14 0.51 -0.29 -0.55 8.34 8.15 1otdB1 PHE 79 HA -0.02 -0.01 0.38 -0.75 4.62 4.21 1otdB1 PHE 79 HB2 0.10 -0.01 -0.00 -0.04 3.15 3.20 1otdB1 PHE 79 HB3 -0.31 0.14 0.14 -0.04 3.06 2.99 1otdB1 PHE 79 HD2 -0.04 0.03 -0.17 -0.04 7.28 7.05 1otdB1 PHE 79 HE2 -0.01 0.01 -0.25 -0.04 7.38 7.08 1otdB1 PHE 79 HZ -0.10 0.19 -0.10 -0.04 7.32 7.26 1otdB1 LYS 80 H 0.01 0.62 -0.05 -0.55 8.42 8.45 1otdB1 LYS 80 HA -0.18 0.02 0.38 -0.75 4.32 3.78 1otdB1 LYS 80 HB2 -0.04 0.10 0.17 -0.04 1.87 2.05 1otdB1 LYS 80 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 1otdB1 LYS 80 HG2 0.04 -0.01 0.01 -0.04 1.46 1.45 1otdB1 LYS 80 HG3 0.02 0.08 0.04 -0.04 1.46 1.56 1otdB1 LYS 80 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.44 1otdB1 LYS 80 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1otdB1 LYS 80 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1otdB1 LYS 80 HE3 -0.11 -0.04 -0.08 -0.04 2.99 2.72 1otdB1 GLU 81 H -0.06 0.59 -0.11 -0.55 8.60 8.48 1otdB1 GLU 81 HA -0.05 0.01 0.56 -0.75 4.29 4.05 1otdB1 GLU 81 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 1otdB1 GLU 81 HB3 -0.03 0.09 0.11 -0.04 1.99 2.12 1otdB1 GLU 81 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 1otdB1 GLU 81 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1otdB1 GLY 82 H -0.10 0.61 -0.14 -0.55 8.43 8.26 1otdB1 GLY 82 HA2 -0.03 0.11 0.51 -0.51 4.01 4.10 1otdB1 GLY 82 HA3 -0.06 0.02 0.24 -0.51 4.01 3.70 1otdB1 VAL 83 H -0.41 0.67 -0.10 -0.55 8.24 7.85 1otdB1 VAL 83 HA -0.20 -0.01 0.43 -0.75 4.13 3.60 1otdB1 VAL 83 HB -0.37 0.10 0.14 -0.04 2.12 1.95 1otdB1 VAL 83 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.72 1otdB1 VAL 83 HG23 -1.48 0.06 -0.01 -0.04 0.95 -0.52 1otdB1 ALA 84 H -0.12 0.47 -0.16 -0.55 8.40 8.04 1otdB1 ALA 84 HA -0.03 0.01 0.45 -0.75 4.34 4.01 1otdB1 ALA 84 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1otdB1 SER 85 H -0.04 0.44 -0.20 -0.55 8.46 8.11 1otdB1 SER 85 HA -0.00 0.14 0.76 -0.75 4.49 4.63 1otdB1 SER 85 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1otdB1 SER 85 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.97 1otdB1 GLY 86 H 0.01 0.37 -0.31 -0.55 8.43 7.95 1otdB1 GLY 86 HA2 0.07 0.02 0.29 -0.51 4.01 3.89 1otdB1 GLY 86 HA3 0.03 0.03 0.49 -0.51 4.01 4.05 1otdB1 ASN 87 H 0.02 0.17 -0.22 -0.55 8.53 7.96 1otdB1 ASN 87 HA 0.04 0.16 0.89 -0.75 4.76 5.10 1otdB1 ASN 87 HB2 0.02 -0.03 0.07 -0.04 2.88 2.90 1otdB1 ASN 87 HB3 0.03 -0.04 -0.05 -0.04 2.79 2.69 1otdB1 ASN 87 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1otdB1 ASN 87 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 1otdB1 LEU 88 H 0.08 0.27 0.03 -0.55 8.37 8.21 1otdB1 LEU 88 HA 0.08 0.09 0.63 -0.75 4.35 4.40 1otdB1 LEU 88 HB2 0.06 0.07 -0.30 -0.04 1.64 1.43 1otdB1 LEU 88 HB3 0.17 -0.11 -0.03 -0.04 1.64 1.63 1otdB1 LEU 88 HG 0.17 0.04 -0.37 -0.04 1.64 1.43 1otdB1 LEU 88 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 1otdB1 LEU 88 HD23 0.14 -0.01 -0.23 -0.04 0.89 0.75 1otdB1 ASN 89 H 0.11 0.20 -0.03 -0.55 8.53 8.26 1otdB1 ASN 89 HA 0.18 0.14 0.58 -0.75 4.76 4.91 1otdB1 ASN 89 HB2 0.11 0.11 -0.07 -0.04 2.88 3.00 1otdB1 ASN 89 HB3 0.10 -0.03 0.12 -0.04 2.79 2.94 1otdB1 ASN 89 HD21 0.18 -0.04 -0.02 -0.04 7.03 7.11 1otdB1 ASN 89 HD22 0.11 0.03 0.03 -0.04 7.74 7.86 1otdB1 THR 90 H 0.26 0.68 0.34 -0.55 8.28 9.00 1otdB1 THR 90 HA 0.13 0.14 0.95 -0.75 4.39 4.84 1otdB1 THR 90 HB 0.12 -0.01 -0.20 -0.04 4.32 4.20 1otdB1 THR 90 HG23 0.25 0.00 -0.06 -0.04 1.22 1.38 1otdB1 MET 91 H 0.11 0.24 0.26 -0.55 8.47 8.53 1otdB1 MET 91 HA -0.03 0.38 1.30 -0.75 4.52 5.40 1otdB1 MET 91 HB2 -0.05 -0.04 0.10 -0.04 2.15 2.11 1otdB1 MET 91 HB3 -0.10 0.02 0.02 -0.04 2.03 1.92 1otdB1 MET 91 HG2 -0.31 0.02 -0.00 -0.04 2.63 2.30 1otdB1 MET 91 HG3 -0.27 -0.08 -0.28 -0.04 2.56 1.88 1otdB1 MET 91 HE3 -0.20 0.00 -0.09 -0.04 2.10 1.78 1otdB1 PHE 92 H -0.36 0.60 0.40 -0.55 8.34 8.43 1otdB1 PHE 92 HA 0.00 0.12 0.84 -0.75 4.62 4.83 1otdB1 PHE 92 HB2 0.05 0.07 0.12 -0.04 3.15 3.35 1otdB1 PHE 92 HB3 0.01 0.07 -0.08 -0.04 3.06 3.02 1otdB1 PHE 92 HD2 0.03 0.09 -0.38 -0.04 7.28 6.98 1otdB1 PHE 92 HE2 -0.44 -0.04 -0.14 -0.04 7.38 6.72 1otdB1 PHE 92 HZ -1.90 -0.06 -0.08 -0.04 7.32 5.23 1otdB1 GLU 93 H 0.17 0.11 0.22 -0.55 8.60 8.55 1otdB1 GLU 93 HA 0.01 0.20 1.12 -0.75 4.29 4.87 1otdB1 GLU 93 HB2 0.08 -0.05 0.15 -0.04 2.09 2.22 1otdB1 GLU 93 HB3 0.05 0.03 0.07 -0.04 1.99 2.09 1otdB1 GLU 93 HG2 -0.01 0.12 0.08 -0.04 2.34 2.49 1otdB1 GLU 93 HG3 0.01 -0.09 0.00 -0.04 2.34 2.21 1otdB1 TYR 94 H 0.08 0.66 0.38 -0.55 8.29 8.86 1otdB1 TYR 94 HA 0.17 0.10 0.60 -0.75 4.56 4.68 1otdB1 TYR 94 HB2 0.35 0.01 -0.45 -0.04 3.06 2.94 1otdB1 TYR 94 HB3 0.15 -0.03 -0.24 -0.04 2.98 2.82 1otdB1 TYR 94 HD2 0.51 0.07 -0.16 -0.04 7.15 7.54 1otdB1 TYR 94 HE2 0.25 -0.04 -0.19 -0.04 6.85 6.83 1otdB1 THR 95 H -0.33 0.22 0.12 -0.55 8.28 7.73 1otdB1 THR 95 HA 0.01 0.29 1.00 -0.75 4.39 4.93 1otdB1 THR 95 HB -0.06 -0.01 0.05 -0.04 4.32 4.25 1otdB1 THR 95 HG23 0.06 -0.01 -0.34 -0.04 1.22 0.88 1otdB1 PHE 96 H 0.16 0.71 0.25 -0.55 8.34 8.90 1otdB1 PHE 96 HA 0.20 0.07 0.80 -0.75 4.62 4.93 1otdB1 PHE 96 HB2 0.14 0.09 0.12 -0.04 3.15 3.46 1otdB1 PHE 96 HB3 0.14 0.03 -0.06 -0.04 3.06 3.13 1otdB1 PHE 96 HD2 0.30 0.07 -0.27 -0.04 7.28 7.34 1otdB1 PHE 96 HE2 0.36 -0.02 -0.19 -0.04 7.38 7.50 1otdB1 PHE 96 HZ 0.38 -0.02 -0.19 -0.04 7.32 7.45 1otdB1 ASP 97 H 0.22 0.02 0.10 -0.55 8.40 8.19 1otdB1 ASP 97 HA 0.13 0.32 0.58 -0.75 4.63 4.90 1otdB1 ASP 97 HB2 0.08 0.05 0.06 -0.04 2.71 2.86 1otdB1 ASP 97 HB3 0.11 -0.06 -0.50 -0.04 2.70 2.20 1otdB1 TYR 98 H 0.19 0.01 0.08 -0.55 8.29 8.02 1otdB1 TYR 98 HA 0.00 0.14 0.92 -0.75 4.56 4.86 1otdB1 TYR 98 HB2 -0.03 -0.12 0.08 -0.04 3.06 2.95 1otdB1 TYR 98 HB3 -0.06 0.04 0.19 -0.04 2.98 3.11 1otdB1 TYR 98 HD2 -0.05 0.07 0.01 -0.04 7.15 7.14 1otdB1 TYR 98 HE2 -0.05 0.03 -0.00 -0.04 6.85 6.80 1otdB1 GLN 99 H -0.27 0.15 0.16 -0.55 8.47 7.97 1otdB1 GLN 99 HA -0.24 -0.03 0.31 -0.75 4.36 3.65 1otdB1 GLN 99 HB2 -0.30 0.20 0.01 -0.04 2.15 2.02 1otdB1 GLN 99 HB3 -0.21 -0.02 0.21 -0.04 2.02 1.95 1otdB1 GLN 99 HG2 -0.47 -0.02 0.05 -0.04 2.40 1.92 1otdB1 GLN 99 HG3 -1.60 -0.10 -0.14 -0.04 2.39 0.52 1otdB1 GLN 99 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.85 1otdB1 GLN 99 HE22 -0.27 -0.03 0.00 -0.04 7.69 7.35 1otdB1 MET 100 H -0.03 0.32 -0.35 -0.55 8.47 7.86 1otdB1 MET 100 HA 0.00 0.05 0.48 -0.75 4.52 4.30 1otdB1 MET 100 HB2 0.07 0.03 0.01 -0.04 2.15 2.21 1otdB1 MET 100 HB3 0.04 0.25 -0.20 -0.04 2.03 2.08 1otdB1 MET 100 HG2 0.07 -0.07 -0.58 -0.04 2.63 2.01 1otdB1 MET 100 HG3 0.11 0.12 -0.54 -0.04 2.56 2.21 1otdB1 MET 100 HE3 0.22 0.05 -0.06 -0.04 2.10 2.27 1otdB1 THR 101 H 0.03 0.12 0.06 -0.55 8.28 7.94 1otdB1 THR 101 HA 0.03 0.07 0.58 -0.75 4.39 4.32 1otdB1 THR 101 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1otdB1 THR 101 HG23 0.03 0.04 -0.04 -0.04 1.22 1.20 1otdB1 PRO 102 HA 0.09 0.14 0.43 -0.51 4.44 4.58 1otdB1 PRO 102 HB2 0.03 -0.03 0.07 -0.04 2.28 2.31 1otdB1 PRO 102 HB3 0.05 -0.02 0.01 -0.04 2.02 2.01 1otdB1 PRO 102 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 1otdB1 PRO 102 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1otdB1 PRO 102 HD2 0.03 0.04 0.23 -0.04 3.68 3.93 1otdB1 PRO 102 HD3 0.03 0.19 0.27 -0.04 3.65 4.11 1otdB1 THR 103 H 0.12 0.48 0.29 -0.55 8.28 8.62 1otdB1 THR 103 HA 0.04 0.14 1.03 -0.75 4.39 4.85 1otdB1 THR 103 HB 0.13 -0.07 0.15 -0.04 4.32 4.50 1otdB1 THR 103 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.12 1otdB1 LYS 104 H 0.01 0.17 0.16 -0.55 8.42 8.20 1otdB1 LYS 104 HA -0.03 0.16 0.77 -0.75 4.32 4.47 1otdB1 LYS 104 HB2 -0.00 -0.07 0.21 -0.04 1.87 1.97 1otdB1 LYS 104 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 1otdB1 LYS 104 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1otdB1 LYS 104 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1otdB1 LYS 104 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1otdB1 LYS 104 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1otdB1 LYS 104 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1otdB1 LYS 104 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1otdB1 VAL 105 H -0.10 0.70 0.50 -0.55 8.24 8.79 1otdB1 VAL 105 HA -0.08 0.10 0.98 -0.75 4.13 4.38 1otdB1 VAL 105 HB -0.20 0.06 0.01 -0.04 2.12 1.95 1otdB1 VAL 105 HG13 -0.20 0.00 -0.33 -0.04 0.97 0.41 1otdB1 VAL 105 HG23 -0.85 0.01 -0.18 -0.04 0.95 -0.11 1otdB1 LYS 106 H -0.07 0.80 0.35 -0.55 8.42 8.94 1otdB1 LYS 106 HA -0.09 0.16 0.98 -0.75 4.32 4.61 1otdB1 LYS 106 HB2 -0.05 -0.01 0.01 -0.04 1.87 1.78 1otdB1 LYS 106 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 1otdB1 LYS 106 HG2 -0.11 0.06 -0.19 -0.04 1.46 1.18 1otdB1 LYS 106 HG3 -0.07 -0.02 -0.05 -0.04 1.46 1.28 1otdB1 LYS 106 HD2 -0.06 0.00 -0.07 -0.04 1.69 1.52 1otdB1 LYS 106 HD3 -0.09 -0.02 -0.12 -0.04 1.68 1.41 1otdB1 LYS 106 HE2 -0.07 -0.00 -0.08 -0.04 2.99 2.79 1otdB1 LYS 106 HE3 -0.11 -0.00 -0.11 -0.04 2.99 2.73 1otdB1 VAL 107 H -0.34 0.75 0.36 -0.55 8.24 8.47 1otdB1 VAL 107 HA -0.10 0.33 1.05 -0.75 4.13 4.65 1otdB1 VAL 107 HB -1.49 0.02 0.06 -0.04 2.12 0.67 1otdB1 VAL 107 HG13 -0.32 -0.01 -0.20 -0.04 0.97 0.39 1otdB1 VAL 107 HG23 -0.09 -0.01 -0.26 -0.04 0.95 0.54 1otdB1 HIS 108 H 0.08 0.68 0.33 -0.55 8.41 8.96 1otdB1 HIS 108 HA -0.06 0.29 1.00 -0.75 4.63 5.10 1otdB1 HIS 108 HB2 -0.03 -0.01 -0.04 -0.04 3.26 3.14 1otdB1 HIS 108 HB3 0.16 -0.08 0.16 -0.04 3.20 3.39 1otdB1 HIS 108 HD2 0.07 0.20 -0.11 -0.04 6.97 7.09 1otdB1 HIS 108 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 1otdB1 MET 109 H 0.20 0.71 0.32 -0.55 8.47 9.16 1otdB1 MET 109 HA 0.09 0.34 1.20 -0.75 4.52 5.39 1otdB1 MET 109 HB2 0.13 -0.05 -0.04 -0.04 2.15 2.15 1otdB1 MET 109 HB3 0.25 -0.01 0.09 -0.04 2.03 2.31 1otdB1 MET 109 HG2 0.30 -0.03 -0.28 -0.04 2.63 2.58 1otdB1 MET 109 HG3 0.30 0.09 0.01 -0.04 2.56 2.91 1otdB1 MET 109 HE3 0.24 -0.01 -0.13 -0.04 2.10 2.16 1otdB1 LYS 110 H 0.17 0.60 0.37 -0.55 8.42 9.01 1otdB1 LYS 110 HA 0.16 0.15 0.60 -0.75 4.32 4.48 1otdB1 LYS 110 HB2 0.10 0.19 0.15 -0.04 1.87 2.27 1otdB1 LYS 110 HB3 -0.02 -0.06 -0.31 -0.04 1.79 1.35 1otdB1 LYS 110 HG2 0.10 -0.06 -0.08 -0.04 1.46 1.38 1otdB1 LYS 110 HG3 0.17 0.04 -0.41 -0.04 1.46 1.22 1otdB1 LYS 110 HD2 -0.36 -0.03 -0.16 -0.04 1.69 1.10 1otdB1 LYS 110 HD3 0.11 -0.07 -0.13 -0.04 1.68 1.54 1otdB1 LYS 110 HE2 0.06 0.00 -0.08 -0.04 2.99 2.94 1otdB1 LYS 110 HE3 0.07 0.09 -0.03 -0.04 2.99 3.08 1otdB1 LYS 111 H 0.16 0.56 0.30 -0.55 8.42 8.88 1otdB1 LYS 111 HA -0.03 0.03 0.87 -0.75 4.32 4.44 1otdB1 LYS 111 HB2 0.20 -0.07 0.05 -0.04 1.87 2.01 1otdB1 LYS 111 HB3 0.07 0.01 0.14 -0.04 1.79 1.97 1otdB1 LYS 111 HG2 -0.10 0.24 -0.05 -0.04 1.46 1.51 1otdB1 LYS 111 HG3 -0.49 -0.02 0.13 -0.04 1.46 1.04 1otdB1 LYS 111 HD2 0.12 -0.07 -0.07 -0.04 1.69 1.63 1otdB1 LYS 111 HD3 0.02 0.10 0.03 -0.04 1.68 1.79 1otdB1 LYS 111 HE2 -0.10 -0.09 0.04 -0.04 2.99 2.79 1otdB1 LYS 111 HE3 0.02 -0.00 0.06 -0.04 2.99 3.03 1otdB1 ALA 112 H -0.14 0.64 0.29 -0.55 8.40 8.65 1otdB1 ALA 112 HA 0.24 -0.04 0.32 -0.75 4.34 4.10 1otdB1 ALA 112 HB3 0.18 -0.04 -0.03 -0.04 1.41 1.48 1otdB1 LEU 113 H 0.07 0.05 0.14 -0.55 8.37 8.08 1otdB1 LEU 113 HA 0.03 0.20 0.46 -0.75 4.35 4.28 1otdB1 LEU 113 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1otdB1 LEU 113 HB3 0.01 0.01 0.15 -0.04 1.64 1.76 1otdB1 LEU 113 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1otdB1 LEU 113 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1otdB1 LEU 113 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 1otdB1 SER 114 H 0.05 0.14 -0.24 -0.55 8.46 7.87 1otdB1 SER 114 HA 0.01 0.15 0.42 -0.75 4.49 4.32 1otdB1 SER 114 HB2 0.02 -0.02 0.12 -0.04 3.95 4.02 1otdB1 SER 114 HB3 0.02 0.08 -0.11 -0.04 3.93 3.88 1otdB1 GLY 115 H 0.01 0.10 0.10 -0.55 8.43 8.10 1otdB1 GLY 115 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1otdB1 GLY 115 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1otdB1 ASP 116 H -0.02 0.12 0.05 -0.55 8.40 8.00 1otdB1 ASP 116 HA -0.11 0.24 0.83 -0.75 4.63 4.84 1otdB1 ASP 116 HB2 -0.02 0.01 -0.07 -0.04 2.71 2.59 1otdB1 ASP 116 HB3 -0.01 -0.04 0.22 -0.04 2.70 2.82 1otdB1 SER 117 H -0.29 0.40 0.17 -0.55 8.46 8.19 1otdB1 SER 117 HA -0.16 0.07 0.54 -0.75 4.49 4.19 1otdB1 SER 117 HB2 -0.23 0.08 0.24 -0.04 3.95 4.00 1otdB1 SER 117 HB3 -0.11 0.03 -0.04 -0.04 3.93 3.78 1otdB1 TYR 118 H -0.13 0.61 0.42 -0.55 8.29 8.64 1otdB1 TYR 118 HA 0.08 0.19 1.02 -0.75 4.56 5.10 1otdB1 TYR 118 HB2 0.26 -0.06 -0.08 -0.04 3.06 3.14 1otdB1 TYR 118 HB3 0.23 0.06 -0.01 -0.04 2.98 3.22 1otdB1 TYR 118 HD2 0.03 0.03 -0.29 -0.04 7.15 6.88 1otdB1 TYR 118 HE2 -0.06 -0.02 -0.17 -0.04 6.85 6.56 1otdB1 TRP 119 H 0.27 0.76 0.40 -0.55 7.97 8.85 1otdB1 TRP 119 HA -0.22 0.28 1.16 -0.75 4.62 5.09 1otdB1 TRP 119 HB2 -0.19 0.02 0.01 -0.04 3.23 3.03 1otdB1 TRP 119 HB3 -1.09 0.01 -0.05 -0.04 3.23 2.06 1otdB1 TRP 119 HD1 -0.02 -0.00 -0.26 -0.04 7.22 6.90 1otdB1 TRP 119 HE1 0.00 -0.01 -0.10 -0.04 10.20 10.05 1otdB1 TRP 119 HE3 -0.53 0.06 -0.18 -0.04 7.59 6.90 1otdB1 TRP 119 HZ2 0.02 0.01 -0.07 -0.04 7.44 7.36 1otdB1 TRP 119 HZ3 -0.02 -0.05 -0.29 -0.04 7.13 6.73 1otdB1 TRP 119 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.04 1otdB1 VAL 120 H -0.18 0.70 0.36 -0.55 8.24 8.57 1otdB1 VAL 120 HA -0.03 0.26 0.89 -0.75 4.13 4.49 1otdB1 VAL 120 HB -0.25 -0.06 0.12 -0.04 2.12 1.89 1otdB1 VAL 120 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.87 1otdB1 VAL 120 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1otdB1 PHE 121 H 0.08 0.78 0.32 -0.55 8.34 8.97 1otdB1 PHE 121 HA 0.19 0.31 1.06 -0.75 4.62 5.42 1otdB1 PHE 121 HB2 0.04 -0.02 0.15 -0.04 3.15 3.27 1otdB1 PHE 121 HB3 0.07 0.03 0.03 -0.04 3.06 3.15 1otdB1 PHE 121 HD2 0.08 0.11 -0.01 -0.04 7.28 7.42 1otdB1 PHE 121 HE2 -0.20 -0.01 -0.09 -0.04 7.38 7.04 1otdB1 PHE 121 HZ -0.94 -0.02 -0.09 -0.04 7.32 6.23 1otdB1 VAL 122 H 0.34 0.60 0.28 -0.55 8.24 8.91 1otdB1 VAL 122 HA 0.09 0.37 1.02 -0.75 4.13 4.86 1otdB1 VAL 122 HB 0.19 -0.15 0.02 -0.04 2.12 2.14 1otdB1 VAL 122 HG13 0.16 0.00 -0.22 -0.04 0.97 0.87 1otdB1 VAL 122 HG23 0.28 0.00 -0.40 -0.04 0.95 0.80 1otdB1 LYS 123 H 0.01 0.64 0.38 -0.55 8.42 8.90 1otdB1 LYS 123 HA 0.09 0.09 0.76 -0.75 4.32 4.50 1otdB1 LYS 123 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1otdB1 LYS 123 HB3 0.04 -0.02 -0.03 -0.04 1.79 1.75 1otdB1 LYS 123 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.32 1otdB1 LYS 123 HG3 -0.02 -0.03 -0.15 -0.04 1.46 1.21 1otdB1 LYS 123 HD2 -0.02 0.11 -0.05 -0.04 1.69 1.69 1otdB1 LYS 123 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1otdB1 LYS 123 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.75 1otdB1 LYS 123 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 1otdB1 ARG 124 H 0.04 0.14 0.18 -0.55 8.46 8.26 1otdB1 ARG 124 HA -0.01 0.17 0.72 -0.75 4.34 4.47 1otdB1 ARG 124 HB2 0.02 -0.02 0.12 -0.04 1.90 1.99 1otdB1 ARG 124 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 1otdB1 ARG 124 HG2 0.04 0.07 0.06 -0.04 1.67 1.80 1otdB1 ARG 124 HG3 0.05 -0.07 0.08 -0.04 1.67 1.69 1otdB1 ARG 124 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 1otdB1 ARG 124 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 1otdB1 VAL 125 H -0.02 0.55 0.12 -0.55 8.24 8.35 1otdB1 VAL 125 HA -0.01 0.23 0.41 -0.75 4.13 4.01 1otdB1 VAL 125 HB -0.01 0.00 0.00 -0.04 2.12 2.07 1otdB1 VAL 125 HG13 -0.03 0.01 -0.27 -0.04 0.97 0.65 1otdB1 VAL 125 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.64