============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 6 1.000 -5.474 -10.047 -8.832 -99.200 -91.000 PHE 9 1.000 -2.818 -2.853 -2.716 -99.200 -91.000 PHE 14 1.000 -14.328 12.037 5.358 -99.200 -91.000 TYR 22 0.840 6.394 9.437 3.489 -99.200 -91.000 TYR 23 0.840 0.684 6.291 1.325 -99.200 -91.000 TRP 31 1.040 5.565 1.213 -5.894 -99.200 -91.000 TRP6 31 1.020 7.821 1.636 -5.451 -99.200 -91.000 HIS 32 0.900 10.091 -3.548 -12.153 -99.200 -91.000 PHE 43 1.000 -2.668 4.785 -2.410 -99.200 -91.000 TYR 53 0.840 -5.961 -1.593 1.945 -99.200 -91.000 TYR 57 0.840 -0.608 2.637 14.823 -99.200 -91.000 HIS 62 0.900 14.897 3.739 8.325 -99.200 -91.000 TYR 68 0.840 -8.570 -1.053 9.954 -99.200 -91.000 PHE 80 1.000 9.901 3.568 4.445 -99.200 -91.000 PHE 105 1.000 6.045 -4.495 -3.982 -99.200 -91.000 HIS 108 0.900 11.577 2.314 -13.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oh1A6 GLY 1 HA2 0.04 -0.02 0.17 -0.51 4.01 3.69 1oh1A6 GLY 1 HA3 0.04 -0.06 0.11 -0.51 4.01 3.59 1oh1A6 SER 2 H 0.07 0.16 0.06 -0.55 8.46 8.20 1oh1A6 SER 2 HA 0.21 0.07 0.41 -0.75 4.49 4.42 1oh1A6 SER 2 HB2 0.08 0.01 0.06 -0.04 3.95 4.07 1oh1A6 SER 2 HB3 0.06 0.01 -0.03 -0.04 3.93 3.93 1oh1A6 MET 3 H 0.08 0.06 0.10 -0.55 8.47 8.17 1oh1A6 MET 3 HA -0.10 0.06 0.31 -0.75 4.52 4.04 1oh1A6 MET 3 HB2 0.01 -0.09 -0.08 -0.04 2.15 1.96 1oh1A6 MET 3 HB3 0.05 0.15 0.29 -0.04 2.03 2.49 1oh1A6 MET 3 HG2 0.08 -0.06 -0.02 -0.04 2.63 2.60 1oh1A6 MET 3 HG3 0.06 0.01 -0.05 -0.04 2.56 2.54 1oh1A6 MET 3 HE3 0.11 -0.02 -0.04 -0.04 2.10 2.11 1oh1A6 GLU 4 H 0.62 0.17 -0.11 -0.55 8.60 8.74 1oh1A6 GLU 4 HA 0.15 0.05 0.67 -0.75 4.29 4.41 1oh1A6 GLU 4 HB2 0.15 0.10 -0.07 -0.04 2.09 2.23 1oh1A6 GLU 4 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 1oh1A6 GLU 4 HG2 0.09 0.22 -0.27 -0.04 2.34 2.33 1oh1A6 GLU 4 HG3 0.06 0.01 -0.10 -0.04 2.34 2.28 1oh1A6 GLN 5 H 0.17 0.13 0.03 -0.55 8.47 8.26 1oh1A6 GLN 5 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1oh1A6 GLN 5 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1oh1A6 GLN 5 HA 0.14 0.10 0.23 -0.75 4.36 4.08 1oh1A6 GLN 5 HB2 0.02 0.11 -0.35 -0.04 2.15 1.89 1oh1A6 GLN 5 HB3 0.03 -0.00 0.12 -0.04 2.02 2.13 1oh1A6 GLN 5 HG2 0.07 -0.00 0.00 -0.04 2.40 2.43 1oh1A6 GLN 5 HG3 0.06 -0.03 -0.09 -0.04 2.39 2.28 1oh1A6 PHE 6 H 0.25 0.05 -0.19 -0.55 8.34 7.90 1oh1A6 PHE 6 HD2 -0.01 -0.06 -0.27 -0.04 7.28 6.90 1oh1A6 PHE 6 HE2 -0.00 -0.05 0.03 -0.04 7.38 7.32 1oh1A6 PHE 6 HZ 0.00 -0.03 0.03 -0.04 7.32 7.29 1oh1A6 PHE 6 HA -0.02 0.09 0.46 -0.75 4.62 4.40 1oh1A6 PHE 6 HB2 -0.04 -0.05 -0.00 -0.04 3.15 3.02 1oh1A6 PHE 6 HB3 -0.01 0.26 -0.15 -0.04 3.06 3.11 1oh1A6 GLU 7 H -0.02 0.70 0.14 -0.55 8.60 8.88 1oh1A6 GLU 7 HA -0.51 0.10 0.35 -0.75 4.29 3.48 1oh1A6 GLU 7 HB2 -0.07 -0.04 0.36 -0.04 2.09 2.30 1oh1A6 GLU 7 HB3 -0.54 -0.03 0.05 -0.04 1.99 1.43 1oh1A6 GLU 7 HG2 -0.09 0.10 0.09 -0.04 2.34 2.40 1oh1A6 GLU 7 HG3 0.06 -0.01 -0.22 -0.04 2.34 2.13 1oh1A6 LEU 8 H -0.51 0.17 -0.08 -0.55 8.37 7.41 1oh1A6 LEU 8 HA -0.17 0.31 0.95 -0.75 4.35 4.69 1oh1A6 LEU 8 HB2 -0.15 -0.03 0.09 -0.04 1.64 1.51 1oh1A6 LEU 8 HB3 -0.07 -0.02 -0.00 -0.04 1.64 1.50 1oh1A6 LEU 8 HG -0.05 0.01 -0.13 -0.04 1.64 1.43 1oh1A6 LEU 8 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1oh1A6 LEU 8 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1oh1A6 PHE 9 H 0.10 0.80 0.33 -0.55 8.34 9.03 1oh1A6 PHE 9 HD2 0.20 0.06 -0.14 -0.04 7.28 7.35 1oh1A6 PHE 9 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.32 1oh1A6 PHE 9 HZ 0.07 0.00 -0.08 -0.04 7.32 7.27 1oh1A6 PHE 9 HA 0.22 0.07 0.77 -0.75 4.62 4.93 1oh1A6 PHE 9 HB2 0.38 0.04 -0.01 -0.04 3.15 3.52 1oh1A6 PHE 9 HB3 0.44 -0.04 -0.07 -0.04 3.06 3.35 1oh1A6 SER 10 H 0.39 0.16 0.08 -0.55 8.46 8.54 1oh1A6 SER 10 HA -0.13 0.25 0.95 -0.75 4.49 4.81 1oh1A6 SER 10 HB2 0.07 -0.18 0.06 -0.04 3.95 3.86 1oh1A6 SER 10 HB3 -0.01 0.28 -0.08 -0.04 3.93 4.08 1oh1A6 ILE 11 H -0.20 0.63 0.28 -0.55 8.25 8.41 1oh1A6 ILE 11 HA 0.26 0.14 0.81 -0.75 4.18 4.63 1oh1A6 ILE 11 HB 0.79 0.08 0.10 -0.04 1.89 2.81 1oh1A6 ILE 11 HG12 0.16 -0.16 0.17 -0.04 1.49 1.61 1oh1A6 ILE 11 HG13 0.19 0.04 0.15 -0.04 1.21 1.55 1oh1A6 ILE 11 HG23 0.15 -0.02 0.02 -0.04 0.93 1.03 1oh1A6 ILE 11 HD13 0.17 0.02 0.03 -0.04 0.88 1.06 1oh1A6 ASP 12 H 0.12 0.30 0.25 -0.55 8.40 8.52 1oh1A6 ASP 12 HA 0.06 0.19 0.32 -0.75 4.63 4.44 1oh1A6 ASP 12 HB2 0.09 0.11 0.16 -0.04 2.71 3.04 1oh1A6 ASP 12 HB3 0.13 -0.18 0.07 -0.04 2.70 2.69 1oh1A6 LYS 13 H 0.11 0.08 -0.13 -0.55 8.42 7.92 1oh1A6 LYS 13 HA 0.10 0.08 0.33 -0.75 4.32 4.07 1oh1A6 LYS 13 HB2 0.06 -0.15 0.03 -0.04 1.87 1.77 1oh1A6 LYS 13 HB3 0.06 0.09 0.17 -0.04 1.79 2.08 1oh1A6 LYS 13 HG2 0.08 0.04 0.07 -0.04 1.46 1.61 1oh1A6 LYS 13 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 1oh1A6 LYS 13 HD2 0.07 0.04 0.13 -0.04 1.69 1.89 1oh1A6 LYS 13 HD3 0.06 0.00 0.01 -0.04 1.68 1.71 1oh1A6 LYS 13 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1oh1A6 LYS 13 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1oh1A6 PHE 14 H 0.21 -0.03 -0.36 -0.55 8.34 7.61 1oh1A6 PHE 14 HD2 0.01 0.02 0.05 -0.04 7.28 7.32 1oh1A6 PHE 14 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1oh1A6 PHE 14 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1oh1A6 PHE 14 HA 0.01 0.20 0.79 -0.75 4.62 4.87 1oh1A6 PHE 14 HB2 0.01 0.18 -0.13 -0.04 3.15 3.18 1oh1A6 PHE 14 HB3 0.01 -0.07 -0.04 -0.04 3.06 2.92 1oh1A6 LYS 15 H 0.07 0.21 0.10 -0.55 8.42 8.24 1oh1A6 LYS 15 HA -0.06 0.12 0.41 -0.75 4.32 4.03 1oh1A6 LYS 15 HB2 -0.21 0.12 -0.46 -0.04 1.87 1.27 1oh1A6 LYS 15 HB3 -0.05 -0.01 -0.04 -0.04 1.79 1.66 1oh1A6 LYS 15 HG2 -0.06 -0.22 0.16 -0.04 1.46 1.30 1oh1A6 LYS 15 HG3 -0.13 0.10 0.15 -0.04 1.46 1.54 1oh1A6 LYS 15 HD2 -0.09 0.00 0.01 -0.04 1.69 1.57 1oh1A6 LYS 15 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 1oh1A6 LYS 15 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 1oh1A6 LYS 15 HE3 -0.21 0.01 0.04 -0.04 2.99 2.80 1oh1A6 CYS 16 H -0.02 0.15 0.12 -0.55 8.50 8.19 1oh1A6 CYS 16 HA 0.00 0.00 0.40 -0.75 4.58 4.23 1oh1A6 CYS 16 HB2 -0.01 0.19 0.44 -0.04 2.97 3.54 1oh1A6 CYS 16 HB3 -0.02 -0.10 0.10 -0.04 2.97 2.92 1oh1A6 ASN 17 H -0.00 0.13 0.09 -0.55 8.53 8.20 1oh1A6 ASN 17 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1oh1A6 ASN 17 HD22 0.01 -0.00 0.05 -0.04 7.74 7.76 1oh1A6 ASN 17 HA 0.01 0.14 0.25 -0.75 4.76 4.40 1oh1A6 ASN 17 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 1oh1A6 ASN 17 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1oh1A6 SER 18 H -0.01 -0.06 -0.81 -0.55 8.46 7.04 1oh1A6 SER 18 HA 0.01 0.06 0.25 -0.75 4.49 4.06 1oh1A6 SER 18 HB2 -0.05 -0.19 0.12 -0.04 3.95 3.80 1oh1A6 SER 18 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.87 1oh1A6 GLU 19 H -0.07 0.02 0.06 -0.55 8.60 8.06 1oh1A6 GLU 19 HA 0.35 0.03 0.72 -0.75 4.29 4.64 1oh1A6 GLU 19 HB2 -0.38 -0.01 -0.02 -0.04 2.09 1.65 1oh1A6 GLU 19 HB3 0.01 0.10 0.11 -0.04 1.99 2.16 1oh1A6 GLU 19 HG2 -0.34 -0.13 0.13 -0.04 2.34 1.96 1oh1A6 GLU 19 HG3 -1.08 0.03 0.01 -0.04 2.34 1.25 1oh1A6 ALA 20 H 0.28 0.02 -0.01 -0.55 8.40 8.14 1oh1A6 ALA 20 HA 0.11 0.17 0.72 -0.75 4.34 4.59 1oh1A6 ALA 20 HB3 0.09 0.05 -0.05 -0.04 1.41 1.46 1oh1A6 LYS 21 H 0.16 0.21 0.13 -0.55 8.42 8.37 1oh1A6 LYS 21 HA 0.10 0.09 0.26 -0.75 4.32 4.02 1oh1A6 LYS 21 HB2 0.16 -0.03 0.24 -0.04 1.87 2.19 1oh1A6 LYS 21 HB3 0.11 0.08 0.08 -0.04 1.79 2.02 1oh1A6 LYS 21 HG2 0.06 0.05 0.06 -0.04 1.46 1.60 1oh1A6 LYS 21 HG3 0.07 0.03 0.06 -0.04 1.46 1.58 1oh1A6 LYS 21 HD2 0.06 0.06 0.04 -0.04 1.69 1.80 1oh1A6 LYS 21 HD3 0.09 -0.13 0.10 -0.04 1.68 1.71 1oh1A6 LYS 21 HE2 0.06 0.05 0.06 -0.04 2.99 3.12 1oh1A6 LYS 21 HE3 0.09 -0.05 0.11 -0.04 2.99 3.11 1oh1A6 TYR 22 H 0.42 0.13 0.09 -0.55 8.29 8.37 1oh1A6 TYR 22 HD2 0.12 -0.00 0.17 -0.04 7.15 7.39 1oh1A6 TYR 22 HE2 0.22 0.02 0.13 -0.04 6.85 7.18 1oh1A6 TYR 22 HA 0.05 0.06 0.33 -0.75 4.56 4.25 1oh1A6 TYR 22 HB2 0.07 0.35 0.22 -0.04 3.06 3.66 1oh1A6 TYR 22 HB3 0.06 -0.08 0.19 -0.04 2.98 3.11 1oh1A6 TYR 23 H -0.26 -0.11 -0.59 -0.55 8.29 6.78 1oh1A6 TYR 23 HD2 -0.15 0.03 -0.07 -0.04 7.15 6.91 1oh1A6 TYR 23 HE2 -0.19 -0.00 -0.06 -0.04 6.85 6.56 1oh1A6 TYR 23 HA -0.44 0.09 0.14 -0.75 4.56 3.60 1oh1A6 TYR 23 HB2 -0.36 -0.21 -0.12 -0.04 3.06 2.32 1oh1A6 TYR 23 HB3 -0.11 0.16 -0.01 -0.04 2.98 2.97 1oh1A6 LEU 24 H 0.11 0.69 0.09 -0.55 8.37 8.71 1oh1A6 LEU 24 HA 0.05 -0.06 0.20 -0.75 4.35 3.79 1oh1A6 LEU 24 HB2 0.07 -0.01 0.14 -0.04 1.64 1.79 1oh1A6 LEU 24 HB3 0.15 -0.05 0.11 -0.04 1.64 1.81 1oh1A6 LEU 24 HG 0.07 0.26 0.24 -0.04 1.64 2.17 1oh1A6 LEU 24 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1oh1A6 LEU 24 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.84 1oh1A6 ASN 25 H 0.01 0.63 -0.06 -0.55 8.53 8.57 1oh1A6 ASN 25 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 1oh1A6 ASN 25 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1oh1A6 ASN 25 HA -0.03 0.00 0.16 -0.75 4.76 4.14 1oh1A6 ASN 25 HB2 0.03 0.13 -0.00 -0.04 2.88 3.00 1oh1A6 ASN 25 HB3 -0.00 -0.02 -0.08 -0.04 2.79 2.65 1oh1A6 ILE 26 H -0.06 0.58 -0.14 -0.55 8.25 8.08 1oh1A6 ILE 26 HA -0.13 0.06 0.71 -0.75 4.18 4.07 1oh1A6 ILE 26 HB -0.01 0.27 -0.07 -0.04 1.89 2.03 1oh1A6 ILE 26 HG12 0.03 -0.24 -0.10 -0.04 1.49 1.15 1oh1A6 ILE 26 HG13 -0.04 0.11 -0.29 -0.04 1.21 0.95 1oh1A6 ILE 26 HG23 0.25 -0.07 -0.06 -0.04 0.93 1.01 1oh1A6 ILE 26 HD13 0.05 0.04 -0.04 -0.04 0.88 0.90 1oh1A6 ILE 27 H -0.12 0.55 0.09 -0.55 8.25 8.21 1oh1A6 ILE 27 HA 0.25 0.07 0.41 -0.75 4.18 4.15 1oh1A6 ILE 27 HB -0.40 0.02 -0.26 -0.04 1.89 1.20 1oh1A6 ILE 27 HG12 0.02 0.10 0.04 -0.04 1.49 1.61 1oh1A6 ILE 27 HG13 -0.51 -0.09 -0.11 -0.04 1.21 0.47 1oh1A6 ILE 27 HG23 -1.32 -0.02 -0.30 -0.04 0.93 -0.75 1oh1A6 ILE 27 HD13 -0.20 -0.02 -0.06 -0.04 0.88 0.56 1oh1A6 GLU 28 H -0.01 0.62 0.20 -0.55 8.60 8.87 1oh1A6 GLU 28 HA 0.24 0.24 0.75 -0.75 4.29 4.76 1oh1A6 GLU 28 HB2 0.15 -0.14 0.13 -0.04 2.09 2.19 1oh1A6 GLU 28 HB3 0.04 0.19 0.31 -0.04 1.99 2.49 1oh1A6 GLU 28 HG2 0.02 -0.10 0.05 -0.04 2.34 2.27 1oh1A6 GLU 28 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 1oh1A6 GLY 29 H 0.11 0.45 0.46 -0.55 8.43 8.91 1oh1A6 GLY 29 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1oh1A6 GLY 29 HA3 -0.06 0.11 0.68 -0.51 4.01 4.23 1oh1A6 GLU 30 H -0.09 0.18 0.07 -0.55 8.60 8.22 1oh1A6 GLU 30 HA 0.07 0.50 0.88 -0.75 4.29 4.99 1oh1A6 GLU 30 HB2 0.01 -0.06 -0.15 -0.04 2.09 1.85 1oh1A6 GLU 30 HB3 0.05 -0.01 -0.30 -0.04 1.99 1.69 1oh1A6 GLU 30 HG2 0.02 0.04 -0.14 -0.04 2.34 2.21 1oh1A6 GLU 30 HG3 0.01 -0.04 -0.23 -0.04 2.34 2.04 1oh1A6 TRP 31 H 0.25 0.75 0.26 -0.55 7.97 8.68 1oh1A6 TRP 31 HD1 -0.18 0.14 0.00 -0.04 7.22 7.15 1oh1A6 TRP 31 HE1 -0.21 0.19 0.09 -0.04 10.20 10.24 1oh1A6 TRP 31 HE3 0.02 -0.05 -0.47 -0.04 7.59 7.06 1oh1A6 TRP 31 HZ2 -0.17 0.14 0.09 -0.04 7.44 7.46 1oh1A6 TRP 31 HZ3 0.02 -0.15 -0.62 -0.04 7.13 6.35 1oh1A6 TRP 31 HH2 -0.08 -0.01 -0.14 -0.04 7.19 6.92 1oh1A6 TRP 31 HA -0.01 0.04 0.53 -0.75 4.62 4.42 1oh1A6 TRP 31 HB2 -0.30 -0.05 0.19 -0.04 3.23 3.03 1oh1A6 TRP 31 HB3 -0.19 -0.04 -0.10 -0.04 3.23 2.86 1oh1A6 HIS 32 H 0.18 0.19 0.16 -0.55 8.41 8.39 1oh1A6 HIS 32 HA 0.14 0.06 0.31 -0.75 4.63 4.39 1oh1A6 HIS 32 HB2 0.26 -0.01 -0.17 -0.04 3.26 3.30 1oh1A6 HIS 32 HB3 0.16 0.02 0.29 -0.04 3.20 3.63 1oh1A6 HIS 32 HD2 0.06 -0.09 -0.04 -0.04 6.97 6.86 1oh1A6 HIS 32 HE1 0.04 -0.04 0.04 -0.04 7.75 7.75 1oh1A6 PRO 33 HA 0.05 0.04 0.17 -0.51 4.44 4.19 1oh1A6 PRO 33 HB2 -0.00 0.02 0.16 -0.04 2.28 2.41 1oh1A6 PRO 33 HB3 0.00 0.05 0.01 -0.04 2.02 2.03 1oh1A6 PRO 33 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1oh1A6 PRO 33 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1oh1A6 PRO 33 HD2 0.09 0.06 0.08 -0.04 3.68 3.87 1oh1A6 PRO 33 HD3 0.02 0.27 0.19 -0.04 3.65 4.09 1oh1A6 GLN 34 H 0.04 0.63 -0.19 -0.55 8.47 8.41 1oh1A6 GLN 34 HE21 -0.25 -0.00 -0.17 -0.04 6.97 6.51 1oh1A6 GLN 34 HE22 -0.59 0.02 -0.06 -0.04 7.69 7.02 1oh1A6 GLN 34 HA -0.01 0.11 0.51 -0.75 4.36 4.21 1oh1A6 GLN 34 HB2 -0.09 -0.01 0.13 -0.04 2.15 2.14 1oh1A6 GLN 34 HB3 -0.10 0.13 -0.25 -0.04 2.02 1.76 1oh1A6 GLN 34 HG2 -0.34 -0.09 -0.35 -0.04 2.40 1.57 1oh1A6 GLN 34 HG3 -0.33 0.01 -0.11 -0.04 2.39 1.92 1oh1A6 ASP 35 H 0.08 0.16 0.09 -0.55 8.40 8.17 1oh1A6 ASP 35 HA 0.12 0.15 0.36 -0.75 4.63 4.51 1oh1A6 ASP 35 HB2 0.18 0.16 0.16 -0.04 2.71 3.17 1oh1A6 ASP 35 HB3 0.10 -0.21 0.18 -0.04 2.70 2.73 1oh1A6 LEU 36 H 0.03 0.71 0.08 -0.55 8.37 8.64 1oh1A6 LEU 36 HA 0.01 0.00 0.15 -0.75 4.35 3.76 1oh1A6 LEU 36 HB2 0.03 -0.03 -0.02 -0.04 1.64 1.57 1oh1A6 LEU 36 HB3 0.02 0.04 0.13 -0.04 1.64 1.79 1oh1A6 LEU 36 HG 0.01 0.01 0.07 -0.04 1.64 1.68 1oh1A6 LEU 36 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1oh1A6 LEU 36 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1oh1A6 ASN 37 H 0.02 -0.03 -0.14 -0.55 8.53 7.84 1oh1A6 ASN 37 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 1oh1A6 ASN 37 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1oh1A6 ASN 37 HA 0.01 0.07 0.61 -0.75 4.76 4.70 1oh1A6 ASN 37 HB2 0.02 0.11 -0.47 -0.04 2.88 2.49 1oh1A6 ASN 37 HB3 0.03 0.01 -0.14 -0.04 2.79 2.65 1oh1A6 ASP 38 H 0.03 0.14 -0.11 -0.55 8.40 7.92 1oh1A6 ASP 38 HA 0.04 -0.14 0.16 -0.75 4.63 3.94 1oh1A6 ASP 38 HB2 0.01 -0.05 -0.27 -0.04 2.71 2.36 1oh1A6 ASP 38 HB3 0.02 0.14 0.32 -0.04 2.70 3.13 1oh1A6 SER 39 H 0.07 -0.05 0.03 -0.55 8.46 7.96 1oh1A6 SER 39 HA 0.08 0.28 0.48 -0.75 4.49 4.57 1oh1A6 SER 39 HB2 0.08 -0.05 -0.01 -0.04 3.95 3.93 1oh1A6 SER 39 HB3 0.09 -0.16 -0.05 -0.04 3.93 3.77 1oh1A6 PRO 40 HA 0.14 0.11 0.01 -0.51 4.44 4.18 1oh1A6 PRO 40 HB2 0.11 -0.03 -0.21 -0.04 2.28 2.10 1oh1A6 PRO 40 HB3 0.15 0.36 -0.17 -0.04 2.02 2.32 1oh1A6 PRO 40 HG2 0.06 0.05 -0.24 -0.04 2.03 1.85 1oh1A6 PRO 40 HG3 0.08 -0.13 -0.10 -0.04 2.03 1.83 1oh1A6 PRO 40 HD2 0.06 0.14 -0.20 -0.04 3.68 3.64 1oh1A6 PRO 40 HD3 0.06 0.14 -0.53 -0.04 3.65 3.27 1oh1A6 LEU 41 H 0.13 0.30 0.11 -0.55 8.37 8.35 1oh1A6 LEU 41 HA 0.03 0.14 0.85 -0.75 4.35 4.63 1oh1A6 LEU 41 HB2 0.01 0.02 0.06 -0.04 1.64 1.68 1oh1A6 LEU 41 HB3 -0.13 -0.01 0.16 -0.04 1.64 1.61 1oh1A6 LEU 41 HG 0.17 -0.06 0.09 -0.04 1.64 1.80 1oh1A6 LEU 41 HD13 0.25 0.02 -0.20 -0.04 0.93 0.96 1oh1A6 LEU 41 HD23 -1.17 -0.00 -0.06 -0.04 0.89 -0.39 1oh1A6 LYS 42 H 0.01 0.86 0.25 -0.55 8.42 8.99 1oh1A6 LYS 42 HA 0.14 0.60 1.10 -0.75 4.32 5.40 1oh1A6 LYS 42 HB2 0.04 -0.02 -0.08 -0.04 1.87 1.77 1oh1A6 LYS 42 HB3 0.04 -0.09 -0.20 -0.04 1.79 1.50 1oh1A6 LYS 42 HG2 0.01 0.05 -0.05 -0.04 1.46 1.44 1oh1A6 LYS 42 HG3 -0.00 -0.07 0.11 -0.04 1.46 1.46 1oh1A6 LYS 42 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1oh1A6 LYS 42 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1oh1A6 LYS 42 HE2 0.02 -0.04 -0.15 -0.04 2.99 2.78 1oh1A6 LYS 42 HE3 0.02 0.05 -0.13 -0.04 2.99 2.89 1oh1A6 PHE 43 H 0.25 0.64 0.38 -0.55 8.34 9.05 1oh1A6 PHE 43 HD2 0.06 -0.03 -0.46 -0.04 7.28 6.81 1oh1A6 PHE 43 HE2 0.06 -0.08 -0.21 -0.04 7.38 7.11 1oh1A6 PHE 43 HZ 0.28 -0.10 -0.09 -0.04 7.32 7.37 1oh1A6 PHE 43 HA 0.13 0.35 0.95 -0.75 4.62 5.30 1oh1A6 PHE 43 HB2 0.23 -0.09 -0.08 -0.04 3.15 3.16 1oh1A6 PHE 43 HB3 0.06 0.28 0.07 -0.04 3.06 3.43 1oh1A6 ILE 44 H -0.41 0.64 0.40 -0.55 8.25 8.33 1oh1A6 ILE 44 HA -0.31 0.12 0.79 -0.75 4.18 4.03 1oh1A6 ILE 44 HB -0.12 -0.01 -0.13 -0.04 1.89 1.59 1oh1A6 ILE 44 HG12 -0.08 0.01 -0.02 -0.04 1.49 1.36 1oh1A6 ILE 44 HG13 -0.13 -0.09 0.13 -0.04 1.21 1.08 1oh1A6 ILE 44 HG23 -0.12 0.04 -0.13 -0.04 0.93 0.68 1oh1A6 ILE 44 HD13 -0.07 0.01 0.03 -0.04 0.88 0.81 1oh1A6 LEU 45 H -0.19 0.18 0.16 -0.55 8.37 7.97 1oh1A6 LEU 45 HA -0.18 0.04 0.87 -0.75 4.35 4.33 1oh1A6 LEU 45 HB2 -0.04 0.01 0.12 -0.04 1.64 1.68 1oh1A6 LEU 45 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1oh1A6 LEU 45 HG 0.04 0.01 -0.10 -0.04 1.64 1.54 1oh1A6 LEU 45 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1oh1A6 LEU 45 HD23 0.13 -0.00 0.01 -0.04 0.89 0.99 1oh1A6 SER 46 H -0.01 0.14 -0.05 -0.55 8.46 7.99 1oh1A6 SER 46 HA 0.01 0.21 0.09 -0.75 4.49 4.05 1oh1A6 SER 46 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 1oh1A6 SER 46 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 1oh1A6 THR 47 H -0.03 0.06 0.12 -0.55 8.28 7.88 1oh1A6 THR 47 HA -0.03 -0.01 0.30 -0.75 4.39 3.89 1oh1A6 THR 47 HB -0.03 -0.17 0.18 -0.04 4.32 4.26 1oh1A6 THR 47 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 1oh1A6 SER 48 H -0.03 0.16 0.08 -0.55 8.46 8.12 1oh1A6 SER 48 HA -0.03 0.04 0.25 -0.75 4.49 4.00 1oh1A6 SER 48 HB2 -0.02 0.03 -0.32 -0.04 3.95 3.59 1oh1A6 SER 48 HB3 -0.02 0.08 0.08 -0.04 3.93 4.03 1oh1A6 ASP 49 H -0.06 0.04 -0.41 -0.55 8.40 7.43 1oh1A6 ASP 49 HA -0.12 0.01 0.31 -0.75 4.63 4.08 1oh1A6 ASP 49 HB2 -0.06 0.13 0.18 -0.04 2.71 2.92 1oh1A6 ASP 49 HB3 -0.11 0.03 0.09 -0.04 2.70 2.66 1oh1A6 ASP 50 H -0.06 0.60 0.15 -0.55 8.40 8.54 1oh1A6 ASP 50 HA -0.08 0.10 0.56 -0.75 4.63 4.45 1oh1A6 ASP 50 HB2 -0.05 -0.06 0.04 -0.04 2.71 2.60 1oh1A6 ASP 50 HB3 -0.02 0.10 0.10 -0.04 2.70 2.84 1oh1A6 SER 51 H -0.03 0.24 -0.61 -0.55 8.46 7.51 1oh1A6 SER 51 HA -0.00 0.08 -0.06 -0.75 4.49 3.75 1oh1A6 SER 51 HB2 0.05 -0.04 -0.19 -0.04 3.95 3.73 1oh1A6 SER 51 HB3 0.03 0.13 -0.35 -0.04 3.93 3.70 1oh1A6 ASP 52 H 0.04 0.16 0.08 -0.55 8.40 8.14 1oh1A6 ASP 52 HA -0.02 0.22 0.54 -0.75 4.63 4.61 1oh1A6 ASP 52 HB2 -0.03 0.01 0.07 -0.04 2.71 2.73 1oh1A6 ASP 52 HB3 -0.07 -0.12 0.08 -0.04 2.70 2.54 1oh1A6 TYR 53 H 0.13 0.22 0.21 -0.55 8.29 8.30 1oh1A6 TYR 53 HD2 0.09 -0.02 -0.34 -0.04 7.15 6.84 1oh1A6 TYR 53 HE2 -0.13 0.12 -0.01 -0.04 6.85 6.79 1oh1A6 TYR 53 HA -0.03 0.12 0.82 -0.75 4.56 4.72 1oh1A6 TYR 53 HB2 0.11 0.15 0.13 -0.04 3.06 3.40 1oh1A6 TYR 53 HB3 0.08 -0.07 -0.08 -0.04 2.98 2.87 1oh1A6 ILE 54 H -0.02 0.73 0.30 -0.55 8.25 8.72 1oh1A6 ILE 54 HA -0.03 0.05 0.93 -0.75 4.18 4.37 1oh1A6 ILE 54 HB -0.12 0.07 -0.06 -0.04 1.89 1.74 1oh1A6 ILE 54 HG12 -0.10 0.01 -0.03 -0.04 1.49 1.32 1oh1A6 ILE 54 HG13 -0.16 0.02 -0.24 -0.04 1.21 0.79 1oh1A6 ILE 54 HG23 -0.85 0.01 0.13 -0.04 0.93 0.17 1oh1A6 ILE 54 HD13 0.01 -0.02 0.02 -0.04 0.88 0.86 1oh1A6 CYS 55 H -0.01 0.16 0.18 -0.55 8.50 8.28 1oh1A6 CYS 55 HA 0.00 0.04 0.71 -0.75 4.58 4.58 1oh1A6 CYS 55 HB2 -0.02 -0.01 -0.02 -0.04 2.97 2.88 1oh1A6 CYS 55 HB3 -0.04 0.02 0.09 -0.04 2.97 3.00 1oh1A6 LYS 56 H 0.19 0.39 0.46 -0.55 8.42 8.91 1oh1A6 LYS 56 HA 0.24 0.06 0.60 -0.75 4.32 4.46 1oh1A6 LYS 56 HB2 0.45 -0.04 0.14 -0.04 1.87 2.38 1oh1A6 LYS 56 HB3 0.35 0.04 0.23 -0.04 1.79 2.36 1oh1A6 LYS 56 HG2 -0.05 -0.00 -0.06 -0.04 1.46 1.30 1oh1A6 LYS 56 HG3 0.09 -0.00 0.07 -0.04 1.46 1.58 1oh1A6 LYS 56 HD2 -0.16 -0.00 -0.00 -0.04 1.69 1.49 1oh1A6 LYS 56 HD3 -0.14 -0.02 -0.01 -0.04 1.68 1.47 1oh1A6 LYS 56 HE2 -0.17 0.00 -0.03 -0.04 2.99 2.76 1oh1A6 LYS 56 HE3 -0.12 -0.00 -0.02 -0.04 2.99 2.80 1oh1A6 TYR 57 H 0.27 0.36 0.21 -0.55 8.29 8.57 1oh1A6 TYR 57 HD2 0.01 -0.05 -0.01 -0.04 7.15 7.06 1oh1A6 TYR 57 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1oh1A6 TYR 57 HA -0.01 -0.01 0.40 -0.75 4.56 4.19 1oh1A6 TYR 57 HB2 -0.00 0.02 0.16 -0.04 3.06 3.19 1oh1A6 TYR 57 HB3 0.01 0.20 -0.05 -0.04 2.98 3.10 1oh1A6 ILE 58 H 0.03 0.09 0.13 -0.55 8.25 7.95 1oh1A6 ILE 58 HA -0.13 0.07 0.65 -0.75 4.18 4.01 1oh1A6 ILE 58 HB -0.03 -0.16 0.07 -0.04 1.89 1.73 1oh1A6 ILE 58 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 1oh1A6 ILE 58 HG13 -0.06 0.29 -0.06 -0.04 1.21 1.34 1oh1A6 ILE 58 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 1oh1A6 ILE 58 HD13 0.04 -0.04 -0.29 -0.04 0.88 0.55 1oh1A6 ASN 59 H -0.17 0.73 0.27 -0.55 8.53 8.81 1oh1A6 ASN 59 HD21 -0.28 0.07 0.02 -0.04 7.03 6.80 1oh1A6 ASN 59 HD22 -0.57 0.00 -0.07 -0.04 7.74 7.05 1oh1A6 ASN 59 HA -0.23 0.10 0.65 -0.75 4.76 4.53 1oh1A6 ASN 59 HB2 -0.20 0.12 -0.09 -0.04 2.88 2.67 1oh1A6 ASN 59 HB3 -0.20 -0.14 0.06 -0.04 2.79 2.47 1oh1A6 THR 60 H -0.12 0.11 0.06 -0.55 8.28 7.79 1oh1A6 THR 60 HA -0.11 0.12 0.48 -0.75 4.39 4.13 1oh1A6 THR 60 HB -0.07 0.09 0.11 -0.04 4.32 4.41 1oh1A6 THR 60 HG23 -0.08 0.01 0.10 -0.04 1.22 1.21 1oh1A6 GLU 61 H -0.13 0.15 0.05 -0.55 8.60 8.13 1oh1A6 GLU 61 HA -0.19 0.08 0.33 -0.75 4.29 3.75 1oh1A6 GLU 61 HB2 -0.13 -0.06 -0.39 -0.04 2.09 1.47 1oh1A6 GLU 61 HB3 -0.16 0.05 -0.01 -0.04 1.99 1.82 1oh1A6 GLU 61 HG2 -0.09 0.00 -0.00 -0.04 2.34 2.21 1oh1A6 GLU 61 HG3 -0.06 0.02 -0.11 -0.04 2.34 2.15 1oh1A6 HIS 62 H -0.16 -0.01 -0.33 -0.55 8.41 7.36 1oh1A6 HIS 62 HA -0.27 -0.01 0.09 -0.75 4.63 3.68 1oh1A6 HIS 62 HB2 -0.35 0.01 -0.44 -0.04 3.26 2.43 1oh1A6 HIS 62 HB3 -0.18 0.06 0.07 -0.04 3.20 3.11 1oh1A6 HIS 62 HD2 0.12 0.03 -0.06 -0.04 6.97 7.02 1oh1A6 HIS 62 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1oh1A6 LYS 63 H -0.44 0.47 -0.40 -0.55 8.42 7.50 1oh1A6 LYS 63 HA -0.12 0.05 0.31 -0.75 4.32 3.81 1oh1A6 LYS 63 HB2 0.15 0.22 0.45 -0.04 1.87 2.65 1oh1A6 LYS 63 HB3 0.14 -0.08 0.24 -0.04 1.79 2.05 1oh1A6 LYS 63 HG2 -0.28 -0.07 0.06 -0.04 1.46 1.13 1oh1A6 LYS 63 HG3 -0.13 -0.03 0.00 -0.04 1.46 1.26 1oh1A6 LYS 63 HD2 -0.15 -0.08 -0.02 -0.04 1.69 1.41 1oh1A6 LYS 63 HD3 -0.13 0.19 -0.04 -0.04 1.68 1.67 1oh1A6 LYS 63 HE2 -0.11 0.07 0.12 -0.04 2.99 3.02 1oh1A6 LYS 63 HE3 -0.34 -0.08 0.06 -0.04 2.99 2.59 1oh1A6 GLN 64 H -0.16 0.61 0.16 -0.55 8.47 8.54 1oh1A6 GLN 64 HE21 -0.11 0.00 -0.68 -0.04 6.97 6.14 1oh1A6 GLN 64 HE22 -0.11 -0.05 -0.31 -0.04 7.69 7.18 1oh1A6 GLN 64 HA 0.19 0.15 0.78 -0.75 4.36 4.72 1oh1A6 GLN 64 HB2 0.05 0.06 -0.14 -0.04 2.15 2.08 1oh1A6 GLN 64 HB3 -0.12 -0.04 -0.16 -0.04 2.02 1.66 1oh1A6 GLN 64 HG2 0.03 0.17 -0.38 -0.04 2.40 2.18 1oh1A6 GLN 64 HG3 0.08 -0.06 -0.55 -0.04 2.39 1.82 1oh1A6 LEU 65 H 0.01 0.40 0.29 -0.55 8.37 8.52 1oh1A6 LEU 65 HA -0.13 0.15 0.98 -0.75 4.35 4.60 1oh1A6 LEU 65 HB2 -0.10 -0.10 -0.06 -0.04 1.64 1.34 1oh1A6 LEU 65 HB3 -0.13 0.04 0.09 -0.04 1.64 1.60 1oh1A6 LEU 65 HG -0.05 0.27 -0.14 -0.04 1.64 1.68 1oh1A6 LEU 65 HD13 -0.10 -0.03 -0.19 -0.04 0.93 0.56 1oh1A6 LEU 65 HD23 -0.11 -0.03 -0.34 -0.04 0.89 0.36 1oh1A6 THR 66 H -0.08 0.53 0.31 -0.55 8.28 8.49 1oh1A6 THR 66 HA -0.02 0.28 1.02 -0.75 4.39 4.92 1oh1A6 THR 66 HB 0.12 -0.03 0.01 -0.04 4.32 4.37 1oh1A6 THR 66 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1oh1A6 LEU 67 H -0.05 0.85 0.34 -0.55 8.37 8.97 1oh1A6 LEU 67 HA 0.17 0.05 0.85 -0.75 4.35 4.67 1oh1A6 LEU 67 HB2 -0.12 0.02 -0.39 -0.04 1.64 1.11 1oh1A6 LEU 67 HB3 -0.06 -0.13 0.04 -0.04 1.64 1.44 1oh1A6 LEU 67 HG -0.22 0.02 -0.12 -0.04 1.64 1.27 1oh1A6 LEU 67 HD13 -1.05 -0.00 -0.07 -0.04 0.93 -0.23 1oh1A6 LEU 67 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1oh1A6 TYR 68 H -0.01 0.69 0.29 -0.55 8.29 8.71 1oh1A6 TYR 68 HD2 0.06 -0.07 -0.06 -0.04 7.15 7.04 1oh1A6 TYR 68 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.81 1oh1A6 TYR 68 HA 0.26 0.42 0.89 -0.75 4.56 5.37 1oh1A6 TYR 68 HB2 0.09 -0.04 -0.21 -0.04 3.06 2.86 1oh1A6 TYR 68 HB3 0.09 -0.02 -0.22 -0.04 2.98 2.79 1oh1A6 ASN 69 H 0.25 0.84 0.35 -0.55 8.53 9.43 1oh1A6 ASN 69 HD21 -0.57 0.05 0.02 -0.04 7.03 6.48 1oh1A6 ASN 69 HD22 -0.31 0.05 -0.01 -0.04 7.74 7.43 1oh1A6 ASN 69 HA -0.27 0.19 0.92 -0.75 4.76 4.85 1oh1A6 ASN 69 HB2 -0.65 0.15 0.21 -0.04 2.88 2.55 1oh1A6 ASN 69 HB3 -0.16 -0.16 0.27 -0.04 2.79 2.71 1oh1A6 LYS 70 H -0.08 0.73 0.38 -0.55 8.42 8.90 1oh1A6 LYS 70 HA 0.03 0.01 0.37 -0.75 4.32 3.97 1oh1A6 LYS 70 HB2 -0.04 0.10 0.13 -0.04 1.87 2.02 1oh1A6 LYS 70 HB3 -0.00 0.05 0.13 -0.04 1.79 1.93 1oh1A6 LYS 70 HG2 0.08 -0.09 -0.08 -0.04 1.46 1.33 1oh1A6 LYS 70 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1oh1A6 LYS 70 HD2 0.06 -0.00 0.00 -0.04 1.69 1.71 1oh1A6 LYS 70 HD3 0.03 0.05 0.06 -0.04 1.68 1.77 1oh1A6 LYS 70 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.96 1oh1A6 LYS 70 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 1oh1A6 ASN 71 H -0.08 0.02 -0.37 -0.55 8.53 7.55 1oh1A6 ASN 71 HD21 -0.01 0.05 0.24 -0.04 7.03 7.26 1oh1A6 ASN 71 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.73 1oh1A6 ASN 71 HA -0.02 0.26 0.84 -0.75 4.76 5.08 1oh1A6 ASN 71 HB2 -0.07 -0.06 0.04 -0.04 2.88 2.75 1oh1A6 ASN 71 HB3 -0.06 -0.00 -0.04 -0.04 2.79 2.64 1oh1A6 ASN 72 H -0.03 0.10 -0.11 -0.55 8.53 7.95 1oh1A6 ASN 72 HD21 -0.09 -0.04 0.04 -0.04 7.03 6.90 1oh1A6 ASN 72 HD22 -0.08 0.06 -0.03 -0.04 7.74 7.65 1oh1A6 ASN 72 HA -0.00 0.25 0.78 -0.75 4.76 5.03 1oh1A6 ASN 72 HB2 -0.01 -0.15 0.19 -0.04 2.88 2.87 1oh1A6 ASN 72 HB3 0.00 0.08 0.06 -0.04 2.79 2.89 1oh1A6 SER 73 H 0.02 0.11 0.03 -0.55 8.46 8.06 1oh1A6 SER 73 HA 0.03 0.11 0.49 -0.75 4.49 4.36 1oh1A6 SER 73 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1oh1A6 SER 73 HB3 0.02 0.18 -0.00 -0.04 3.93 4.08 1oh1A6 SER 74 H 0.05 0.24 0.05 -0.55 8.46 8.25 1oh1A6 SER 74 HA 0.12 0.06 0.24 -0.75 4.49 4.16 1oh1A6 SER 74 HB2 0.04 -0.04 0.18 -0.04 3.95 4.09 1oh1A6 SER 74 HB3 0.04 0.10 -0.04 -0.04 3.93 3.99 1oh1A6 ILE 75 H 0.09 0.21 0.06 -0.55 8.25 8.05 1oh1A6 ILE 75 HA 0.09 0.38 0.60 -0.75 4.18 4.50 1oh1A6 ILE 75 HB 0.06 -0.10 0.23 -0.04 1.89 2.03 1oh1A6 ILE 75 HG12 0.05 0.14 -0.13 -0.04 1.49 1.51 1oh1A6 ILE 75 HG13 0.04 -0.22 -0.16 -0.04 1.21 0.83 1oh1A6 ILE 75 HG23 0.13 0.02 -0.13 -0.04 0.93 0.91 1oh1A6 ILE 75 HD13 0.03 0.02 -0.02 -0.04 0.88 0.86 1oh1A6 VAL 76 H 0.11 0.78 0.40 -0.55 8.24 8.97 1oh1A6 VAL 76 HA 0.24 0.12 0.44 -0.75 4.13 4.17 1oh1A6 VAL 76 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 1oh1A6 VAL 76 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.80 1oh1A6 VAL 76 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1oh1A6 ILE 77 H 0.09 0.84 0.48 -0.55 8.25 9.10 1oh1A6 ILE 77 HA 0.01 0.29 1.25 -0.75 4.18 4.97 1oh1A6 ILE 77 HB -0.09 0.06 0.09 -0.04 1.89 1.91 1oh1A6 ILE 77 HG12 -0.25 0.02 0.08 -0.04 1.49 1.30 1oh1A6 ILE 77 HG13 -0.37 -0.05 -0.01 -0.04 1.21 0.73 1oh1A6 ILE 77 HG23 0.11 -0.04 -0.10 -0.04 0.93 0.85 1oh1A6 ILE 77 HD13 -0.60 -0.01 -0.09 -0.04 0.88 0.14 1oh1A6 GLU 78 H -0.03 0.66 0.27 -0.55 8.60 8.95 1oh1A6 GLU 78 HA -0.06 0.34 1.06 -0.75 4.29 4.88 1oh1A6 GLU 78 HB2 -0.03 0.01 -0.03 -0.04 2.09 1.99 1oh1A6 GLU 78 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 1oh1A6 GLU 78 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1oh1A6 GLU 78 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 1oh1A6 ILE 79 H -0.06 0.47 0.24 -0.55 8.25 8.35 1oh1A6 ILE 79 HA -0.03 0.36 1.04 -0.75 4.18 4.80 1oh1A6 ILE 79 HB -0.16 0.08 0.03 -0.04 1.89 1.80 1oh1A6 ILE 79 HG12 -0.19 -0.01 -0.02 -0.04 1.49 1.22 1oh1A6 ILE 79 HG13 -0.05 -0.04 0.10 -0.04 1.21 1.18 1oh1A6 ILE 79 HG23 -0.16 -0.03 -0.05 -0.04 0.93 0.65 1oh1A6 ILE 79 HD13 -0.35 0.00 -0.09 -0.04 0.88 0.40 1oh1A6 PHE 80 H 0.06 0.48 0.29 -0.55 8.34 8.62 1oh1A6 PHE 80 HD2 0.10 -0.02 -0.28 -0.04 7.28 7.04 1oh1A6 PHE 80 HE2 0.23 0.03 -0.22 -0.04 7.38 7.38 1oh1A6 PHE 80 HZ 0.09 0.05 -0.10 -0.04 7.32 7.33 1oh1A6 PHE 80 HA 0.02 0.13 0.89 -0.75 4.62 4.90 1oh1A6 PHE 80 HB2 0.01 0.00 -0.04 -0.04 3.15 3.07 1oh1A6 PHE 80 HB3 -0.01 -0.10 0.07 -0.04 3.06 2.98 1oh1A6 ILE 81 H 0.29 0.27 -0.05 -0.55 8.25 8.20 1oh1A6 ILE 81 HA -0.22 0.20 0.47 -0.75 4.18 3.88 1oh1A6 ILE 81 HB -0.16 -0.05 0.09 -0.04 1.89 1.72 1oh1A6 ILE 81 HG12 0.12 0.03 -0.07 -0.04 1.49 1.54 1oh1A6 ILE 81 HG13 -0.29 -0.05 -0.10 -0.04 1.21 0.73 1oh1A6 ILE 81 HG23 -0.20 0.08 -0.24 -0.04 0.93 0.53 1oh1A6 ILE 81 HD13 -0.22 -0.00 -0.42 -0.04 0.88 0.20 1oh1A6 PRO 82 HA 0.07 0.10 0.52 -0.51 4.44 4.63 1oh1A6 PRO 82 HB2 -0.09 -0.07 0.15 -0.04 2.28 2.24 1oh1A6 PRO 82 HB3 -0.09 0.03 -0.00 -0.04 2.02 1.92 1oh1A6 PRO 82 HG2 -0.33 -0.01 -0.12 -0.04 2.03 1.53 1oh1A6 PRO 82 HG3 -1.73 -0.02 -0.19 -0.04 2.03 0.05 1oh1A6 PRO 82 HD2 -0.24 0.58 0.17 -0.04 3.68 4.16 1oh1A6 PRO 82 HD3 -0.74 0.31 -0.05 -0.04 3.65 3.12 1oh1A6 ASN 83 H -0.01 0.41 0.23 -0.55 8.53 8.62 1oh1A6 ASN 83 HD21 0.02 0.04 0.07 -0.04 7.03 7.13 1oh1A6 ASN 83 HD22 0.00 0.05 0.08 -0.04 7.74 7.83 1oh1A6 ASN 83 HA 0.05 0.09 0.25 -0.75 4.76 4.39 1oh1A6 ASN 83 HB2 0.08 0.26 0.38 -0.04 2.88 3.56 1oh1A6 ASN 83 HB3 0.05 -0.00 0.04 -0.04 2.79 2.84 1oh1A6 ASP 84 H 0.02 0.17 0.14 -0.55 8.40 8.19 1oh1A6 ASP 84 HA 0.02 0.05 0.31 -0.75 4.63 4.26 1oh1A6 ASP 84 HB2 0.04 -0.06 -0.25 -0.04 2.71 2.40 1oh1A6 ASP 84 HB3 0.05 0.07 0.08 -0.04 2.70 2.85 1oh1A6 ASN 85 H 0.03 0.03 -0.22 -0.55 8.53 7.82 1oh1A6 ASN 85 HD21 0.05 0.09 -0.25 -0.04 7.03 6.87 1oh1A6 ASN 85 HD22 0.02 -0.05 -0.11 -0.04 7.74 7.56 1oh1A6 ASN 85 HA 0.10 -0.05 0.24 -0.75 4.76 4.29 1oh1A6 ASN 85 HB2 0.10 0.12 0.07 -0.04 2.88 3.12 1oh1A6 ASN 85 HB3 0.12 -0.26 -0.49 -0.04 2.79 2.11 1oh1A6 LYS 86 H 0.22 0.29 0.01 -0.55 8.42 8.39 1oh1A6 LYS 86 HA 0.11 0.17 0.92 -0.75 4.32 4.77 1oh1A6 LYS 86 HB2 0.01 0.06 0.06 -0.04 1.87 1.97 1oh1A6 LYS 86 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 1oh1A6 LYS 86 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.41 1oh1A6 LYS 86 HG3 0.08 0.13 -0.52 -0.04 1.46 1.11 1oh1A6 LYS 86 HD2 0.06 0.00 -0.10 -0.04 1.69 1.62 1oh1A6 LYS 86 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.58 1oh1A6 LYS 86 HE2 0.08 -0.05 -0.05 -0.04 2.99 2.93 1oh1A6 LYS 86 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 1oh1A6 ILE 87 H -0.14 0.53 0.34 -0.55 8.25 8.43 1oh1A6 ILE 87 HA -0.35 0.25 0.40 -0.75 4.18 3.73 1oh1A6 ILE 87 HB -1.06 0.17 0.31 -0.04 1.89 1.26 1oh1A6 ILE 87 HG12 -0.42 -0.08 -0.17 -0.04 1.49 0.78 1oh1A6 ILE 87 HG13 -0.41 0.27 0.03 -0.04 1.21 1.06 1oh1A6 ILE 87 HG23 -1.79 -0.02 -0.16 -0.04 0.93 -1.09 1oh1A6 ILE 87 HD13 -0.88 -0.01 -0.09 -0.04 0.88 -0.13 1oh1A6 LEU 88 H -0.13 0.43 0.33 -0.55 8.37 8.45 1oh1A6 LEU 88 HA -0.03 0.40 1.04 -0.75 4.35 5.01 1oh1A6 LEU 88 HB2 -0.02 0.00 0.04 -0.04 1.64 1.62 1oh1A6 LEU 88 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1oh1A6 LEU 88 HG 0.11 -0.03 0.18 -0.04 1.64 1.86 1oh1A6 LEU 88 HD13 0.06 -0.00 -0.14 -0.04 0.93 0.80 1oh1A6 LEU 88 HD23 0.14 0.01 -0.08 -0.04 0.89 0.92 1oh1A6 LEU 89 H -0.02 0.73 0.40 -0.55 8.37 8.93 1oh1A6 LEU 89 HA 0.00 0.18 0.95 -0.75 4.35 4.73 1oh1A6 LEU 89 HB2 0.25 0.04 -0.03 -0.04 1.64 1.86 1oh1A6 LEU 89 HB3 0.24 -0.01 0.15 -0.04 1.64 1.98 1oh1A6 LEU 89 HG 0.02 0.02 -0.09 -0.04 1.64 1.54 1oh1A6 LEU 89 HD13 0.15 0.01 -0.08 -0.04 0.93 0.97 1oh1A6 LEU 89 HD23 0.14 -0.03 -0.19 -0.04 0.89 0.77 1oh1A6 THR 90 H -0.02 0.58 0.30 -0.55 8.28 8.60 1oh1A6 THR 90 HA -0.01 -0.07 0.98 -0.75 4.39 4.53 1oh1A6 THR 90 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 1oh1A6 THR 90 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1oh1A6 ILE 91 H 0.01 0.21 0.27 -0.55 8.25 8.19 1oh1A6 ILE 91 HA 0.05 0.12 0.68 -0.75 4.18 4.28 1oh1A6 ILE 91 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 1oh1A6 ILE 91 HG12 0.10 0.04 -0.13 -0.04 1.49 1.46 1oh1A6 ILE 91 HG13 0.06 -0.17 -0.25 -0.04 1.21 0.81 1oh1A6 ILE 91 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 1oh1A6 ILE 91 HD13 0.08 0.02 -0.08 -0.04 0.88 0.87 1oh1A6 MET 92 H 0.05 0.51 0.28 -0.55 8.47 8.77 1oh1A6 MET 92 HA 0.03 0.12 0.64 -0.75 4.52 4.55 1oh1A6 MET 92 HB2 0.03 0.19 0.10 -0.04 2.15 2.43 1oh1A6 MET 92 HB3 0.03 -0.05 -0.02 -0.04 2.03 1.95 1oh1A6 MET 92 HG2 0.01 0.10 -0.00 -0.04 2.63 2.70 1oh1A6 MET 92 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.47 1oh1A6 MET 92 HE3 0.01 0.01 0.18 -0.04 2.10 2.26 1oh1A6 ASN 93 H 0.02 0.27 0.10 -0.55 8.53 8.38 1oh1A6 ASN 93 HD21 0.03 0.01 -0.15 -0.04 7.03 6.88 1oh1A6 ASN 93 HD22 0.03 -0.05 -0.10 -0.04 7.74 7.58 1oh1A6 ASN 93 HA 0.04 0.36 0.96 -0.75 4.76 5.37 1oh1A6 ASN 93 HB2 0.03 -0.05 -0.13 -0.04 2.88 2.68 1oh1A6 ASN 93 HB3 0.03 -0.04 -0.20 -0.04 2.79 2.54 1oh1A6 THR 94 H 0.03 0.51 0.29 -0.55 8.28 8.56 1oh1A6 THR 94 HA -0.00 0.07 0.45 -0.75 4.39 4.16 1oh1A6 THR 94 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 1oh1A6 THR 94 HG23 -0.03 0.00 0.05 -0.04 1.22 1.20 1oh1A6 GLU 95 H 0.02 0.08 -0.18 -0.55 8.60 7.97 1oh1A6 GLU 95 HA 0.01 0.19 0.70 -0.75 4.29 4.43 1oh1A6 GLU 95 HB2 0.01 -0.05 -0.07 -0.04 2.09 1.94 1oh1A6 GLU 95 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 1oh1A6 GLU 95 HG2 0.01 0.02 0.14 -0.04 2.34 2.47 1oh1A6 GLU 95 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1oh1A6 ALA 96 H 0.01 0.52 -0.17 -0.55 8.40 8.22 1oh1A6 ALA 96 HA 0.01 0.06 0.29 -0.75 4.34 3.95 1oh1A6 ALA 96 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1oh1A6 LEU 97 H 0.01 0.33 0.17 -0.55 8.37 8.34 1oh1A6 LEU 97 HA 0.01 0.05 0.64 -0.75 4.35 4.30 1oh1A6 LEU 97 HB2 0.01 0.07 -0.32 -0.04 1.64 1.35 1oh1A6 LEU 97 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 1oh1A6 LEU 97 HG 0.00 -0.01 -0.01 -0.04 1.64 1.59 1oh1A6 LEU 97 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1oh1A6 LEU 97 HD23 0.00 -0.00 0.12 -0.04 0.89 0.97 1oh1A6 GLY 98 H 0.01 0.29 0.19 -0.55 8.43 8.38 1oh1A6 GLY 98 HA2 0.01 0.03 0.17 -0.51 4.01 3.71 1oh1A6 GLY 98 HA3 0.01 0.13 0.57 -0.51 4.01 4.21 1oh1A6 THR 99 H 0.01 0.23 -0.02 -0.55 8.28 7.95 1oh1A6 THR 99 HA 0.00 0.11 0.62 -0.75 4.39 4.37 1oh1A6 THR 99 HB -0.00 0.01 0.21 -0.04 4.32 4.51 1oh1A6 THR 99 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1oh1A6 SER 100 H 0.01 0.11 -0.04 -0.55 8.46 7.99 1oh1A6 SER 100 HA 0.00 0.16 0.45 -0.75 4.49 4.35 1oh1A6 SER 100 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 1oh1A6 SER 100 HB3 0.02 -0.06 0.02 -0.04 3.93 3.87 1oh1A6 PRO 101 HA -0.01 0.16 0.52 -0.51 4.44 4.61 1oh1A6 PRO 101 HB2 -0.01 -0.18 0.49 -0.04 2.28 2.54 1oh1A6 PRO 101 HB3 0.02 0.06 0.21 -0.04 2.02 2.26 1oh1A6 PRO 101 HG2 -0.01 0.10 0.16 -0.04 2.03 2.24 1oh1A6 PRO 101 HG3 0.01 0.21 0.34 -0.04 2.03 2.55 1oh1A6 PRO 101 HD2 0.01 -0.32 0.23 -0.04 3.68 3.56 1oh1A6 PRO 101 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 1oh1A6 ARG 102 H -0.04 0.16 0.39 -0.55 8.46 8.41 1oh1A6 ARG 102 HA -0.07 -0.02 0.34 -0.75 4.34 3.84 1oh1A6 ARG 102 HB2 -0.04 -0.08 -0.20 -0.04 1.90 1.54 1oh1A6 ARG 102 HB3 -0.05 0.16 0.27 -0.04 1.80 2.13 1oh1A6 ARG 102 HG2 -0.04 -0.00 0.02 -0.04 1.67 1.61 1oh1A6 ARG 102 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 1oh1A6 ARG 102 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.13 1oh1A6 ARG 102 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1oh1A6 MET 103 H -0.16 0.50 0.29 -0.55 8.47 8.54 1oh1A6 MET 103 HA -0.36 0.18 0.75 -0.75 4.52 4.33 1oh1A6 MET 103 HB2 -0.29 0.02 -0.05 -0.04 2.15 1.78 1oh1A6 MET 103 HB3 -0.93 -0.10 0.14 -0.04 2.03 1.09 1oh1A6 MET 103 HG2 -0.64 -0.02 -0.07 -0.04 2.63 1.86 1oh1A6 MET 103 HG3 -1.12 -0.01 -0.11 -0.04 2.56 1.28 1oh1A6 MET 103 HE3 -0.06 0.00 -0.06 -0.04 2.10 1.94 1oh1A6 THR 104 H -0.30 0.25 0.19 -0.55 8.28 7.87 1oh1A6 THR 104 HA -0.16 0.31 1.11 -0.75 4.39 4.90 1oh1A6 THR 104 HB -0.05 0.02 0.05 -0.04 4.32 4.30 1oh1A6 THR 104 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 1oh1A6 PHE 105 H 0.13 0.59 0.24 -0.55 8.34 8.74 1oh1A6 PHE 105 HD2 -0.20 0.09 -0.13 -0.04 7.28 7.00 1oh1A6 PHE 105 HE2 -0.12 -0.01 -0.13 -0.04 7.38 7.07 1oh1A6 PHE 105 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 1oh1A6 PHE 105 HA -0.04 0.10 0.49 -0.75 4.62 4.41 1oh1A6 PHE 105 HB2 -0.37 0.00 -0.13 -0.04 3.15 2.61 1oh1A6 PHE 105 HB3 0.04 -0.00 -0.05 -0.04 3.06 3.01 1oh1A6 ILE 106 H 0.28 0.15 0.16 -0.55 8.25 8.28 1oh1A6 ILE 106 HA 0.40 0.23 0.68 -0.75 4.18 4.74 1oh1A6 ILE 106 HB 0.21 0.01 -0.01 -0.04 1.89 2.06 1oh1A6 ILE 106 HG12 0.12 0.06 0.05 -0.04 1.49 1.67 1oh1A6 ILE 106 HG13 0.14 -0.00 0.14 -0.04 1.21 1.45 1oh1A6 ILE 106 HG23 0.11 0.07 -0.06 -0.04 0.93 1.02 1oh1A6 ILE 106 HD13 0.25 -0.08 0.08 -0.04 0.88 1.09 1oh1A6 LYS 107 H 0.47 0.15 -0.33 -0.55 8.42 8.16 1oh1A6 LYS 107 HA -0.06 0.08 0.53 -0.75 4.32 4.11 1oh1A6 LYS 107 HB2 -0.84 0.08 -0.01 -0.04 1.87 1.06 1oh1A6 LYS 107 HB3 -0.13 -0.14 0.14 -0.04 1.79 1.62 1oh1A6 LYS 107 HG2 -0.51 0.05 0.06 -0.04 1.46 1.02 1oh1A6 LYS 107 HG3 -0.46 0.01 0.16 -0.04 1.46 1.13 1oh1A6 LYS 107 HD2 -0.56 0.02 0.01 -0.04 1.69 1.13 1oh1A6 LYS 107 HD3 -0.55 -0.07 0.04 -0.04 1.68 1.06 1oh1A6 LYS 107 HE2 -2.26 0.03 -0.10 -0.04 2.99 0.62 1oh1A6 LYS 107 HE3 -0.91 0.08 -0.13 -0.04 2.99 1.99 1oh1A6 HIS 108 H 0.33 0.20 -1.06 -0.55 8.41 7.34 1oh1A6 HIS 108 HA 0.09 -0.06 0.30 -0.75 4.63 4.21 1oh1A6 HIS 108 HB2 -0.01 0.15 0.42 -0.04 3.26 3.78 1oh1A6 HIS 108 HB3 0.00 -0.02 0.06 -0.04 3.20 3.20 1oh1A6 HIS 108 HD2 -0.05 -0.00 -0.00 -0.04 6.97 6.87 1oh1A6 HIS 108 HE1 -0.13 -0.05 -0.01 -0.04 7.75 7.52 1oh1A6 LYS 109 H 0.17 0.07 0.01 -0.55 8.42 8.11 1oh1A6 LYS 109 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1oh1A6 LYS 109 HD3 0.06 -0.03 0.05 -0.04 1.68 1.71 1oh1A6 LYS 109 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 1oh1A6 LYS 109 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00