============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 9 1.000 -11.755 5.457 -7.125 -99.200 -91.000 PHE 31 1.000 7.821 8.203 -10.622 -99.200 -91.000 TYR 38 0.840 -3.473 8.372 -11.535 -99.200 -91.000 PHE 41 1.000 -9.262 8.465 -18.649 -99.200 -91.000 TYR 46 0.840 -24.018 8.122 -24.432 -99.200 -91.000 TYR 50 0.840 -21.389 10.576 -16.462 -99.200 -91.000 PHE 51 1.000 -14.030 15.545 -14.171 -99.200 -91.000 PHE 55 1.000 -1.615 2.298 -10.809 -99.200 -91.000 HIS 64 0.900 1.272 -14.994 -12.930 -99.200 -91.000 PHE 75 1.000 -8.963 0.445 -6.352 -99.200 -91.000 TYR 83 0.840 -11.518 14.699 3.929 -99.200 -91.000 TYR 90 0.840 -3.185 16.921 -0.849 -99.200 -91.000 HIS 91 0.900 -2.646 20.346 4.034 -99.200 -91.000 HIS 108 0.900 -10.993 10.321 -28.249 -99.200 -91.000 TYR 111 0.840 -15.506 0.549 -29.532 -99.200 -91.000 TRP 114 1.040 -7.824 -0.233 -17.885 -99.200 -91.000 TRP6 114 1.020 -6.441 -1.787 -18.998 -99.200 -91.000 TRP 119 1.040 -19.286 1.117 -20.287 -99.200 -91.000 TRP6 119 1.020 -19.266 3.301 -21.180 -99.200 -91.000 TYR 121 0.840 -22.125 2.587 -10.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abyA12 MET 1 H -0.00 0.00 0.06 -0.55 8.47 7.98 2abyA12 MET 1 HA -0.01 -0.11 0.20 -0.75 4.52 3.84 2abyA12 MET 1 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 2abyA12 MET 1 HB3 -0.01 0.02 -0.11 -0.04 2.03 1.89 2abyA12 MET 1 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 2abyA12 MET 1 HG3 -0.02 -0.02 0.01 -0.04 2.56 2.49 2abyA12 MET 1 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.05 2abyA12 GLN 2 H -0.00 0.14 0.09 -0.55 8.47 8.15 2abyA12 GLN 2 HA 0.01 0.23 0.84 -0.75 4.36 4.69 2abyA12 GLN 2 HB2 0.01 0.01 0.12 -0.04 2.15 2.26 2abyA12 GLN 2 HB3 0.01 0.02 -0.14 -0.04 2.02 1.87 2abyA12 GLN 2 HG2 0.01 -0.05 -0.08 -0.04 2.40 2.24 2abyA12 GLN 2 HG3 0.02 0.02 -0.33 -0.04 2.39 2.05 2abyA12 GLN 2 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 2abyA12 GLN 2 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 2abyA12 LYS 3 H 0.03 0.24 0.15 -0.55 8.42 8.28 2abyA12 LYS 3 HA 0.09 0.18 0.70 -0.75 4.32 4.54 2abyA12 LYS 3 HB2 0.06 0.04 -0.05 -0.04 1.87 1.88 2abyA12 LYS 3 HB3 0.15 -0.14 0.12 -0.04 1.79 1.88 2abyA12 LYS 3 HG2 0.04 -0.06 -0.73 -0.04 1.46 0.66 2abyA12 LYS 3 HG3 0.07 -0.01 -0.13 -0.04 1.46 1.34 2abyA12 LYS 3 HD2 0.22 -0.06 -0.03 -0.04 1.69 1.78 2abyA12 LYS 3 HD3 0.08 0.05 0.14 -0.04 1.68 1.91 2abyA12 LYS 3 HE2 -0.01 0.10 -0.16 -0.04 2.99 2.88 2abyA12 LYS 3 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 2abyA12 GLY 4 H 0.15 0.15 0.13 -0.55 8.43 8.31 2abyA12 GLY 4 HA2 0.06 -0.12 0.27 -0.51 4.01 3.71 2abyA12 GLY 4 HA3 0.05 0.25 0.73 -0.51 4.01 4.53 2abyA12 LEU 5 H 0.18 0.06 0.03 -0.55 8.37 8.10 2abyA12 LEU 5 HA 0.07 0.21 0.81 -0.75 4.35 4.69 2abyA12 LEU 5 HB2 0.06 -0.06 -0.21 -0.04 1.64 1.39 2abyA12 LEU 5 HB3 0.03 0.11 -0.12 -0.04 1.64 1.62 2abyA12 LEU 5 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 2abyA12 LEU 5 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 2abyA12 LEU 5 HD23 0.05 -0.01 -0.42 -0.04 0.89 0.46 2abyA12 GLU 6 H 0.01 0.20 0.15 -0.55 8.60 8.41 2abyA12 GLU 6 HA 0.28 0.31 1.06 -0.75 4.29 5.19 2abyA12 GLU 6 HB2 -0.42 -0.01 0.10 -0.04 2.09 1.72 2abyA12 GLU 6 HB3 0.40 0.07 0.12 -0.04 1.99 2.54 2abyA12 GLU 6 HG2 0.37 0.08 0.00 -0.04 2.34 2.75 2abyA12 GLU 6 HG3 0.17 -0.18 -0.10 -0.04 2.34 2.18 2abyA12 ILE 7 H 0.32 0.75 0.40 -0.55 8.25 9.16 2abyA12 ILE 7 HA -0.16 0.12 0.83 -0.75 4.18 4.22 2abyA12 ILE 7 HB -0.68 0.05 -0.09 -0.04 1.89 1.14 2abyA12 ILE 7 HG12 -0.03 0.01 0.09 -0.04 1.49 1.52 2abyA12 ILE 7 HG13 -0.68 0.01 -0.11 -0.04 1.21 0.39 2abyA12 ILE 7 HG23 -0.28 0.04 -0.15 -0.04 0.93 0.50 2abyA12 ILE 7 HD13 -0.08 -0.00 -0.45 -0.04 0.88 0.30 2abyA12 ALA 8 H -0.03 0.22 0.20 -0.55 8.40 8.24 2abyA12 ALA 8 HA 0.27 0.29 1.14 -0.75 4.34 5.29 2abyA12 ALA 8 HB3 0.28 -0.01 0.03 -0.04 1.41 1.67 2abyA12 PHE 9 H 0.29 0.57 0.34 -0.55 8.34 8.99 2abyA12 PHE 9 HA 0.16 0.19 0.92 -0.75 4.62 5.14 2abyA12 PHE 9 HB2 0.10 0.02 -0.17 -0.04 3.15 3.05 2abyA12 PHE 9 HB3 0.13 -0.07 -0.01 -0.04 3.06 3.06 2abyA12 PHE 9 HD2 0.24 0.03 -0.02 -0.04 7.28 7.48 2abyA12 PHE 9 HE2 0.10 -0.03 -0.01 -0.04 7.38 7.41 2abyA12 PHE 9 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 2abyA12 GLN 10 H -0.40 0.17 0.16 -0.55 8.47 7.86 2abyA12 GLN 10 HA 0.00 0.21 1.10 -0.75 4.36 4.92 2abyA12 GLN 10 HB2 -0.09 -0.10 0.05 -0.04 2.15 1.97 2abyA12 GLN 10 HB3 -0.08 0.03 -0.04 -0.04 2.02 1.88 2abyA12 GLN 10 HG2 0.05 -0.05 0.01 -0.04 2.40 2.36 2abyA12 GLN 10 HG3 0.00 -0.06 -0.09 -0.04 2.39 2.20 2abyA12 GLN 10 HE21 0.04 0.05 -0.02 -0.04 6.97 6.99 2abyA12 GLN 10 HE22 -0.16 -0.03 -0.07 -0.04 7.69 7.39 2abyA12 THR 11 H 0.06 0.92 0.43 -0.55 8.28 9.14 2abyA12 THR 11 HA -0.05 0.09 0.70 -0.75 4.39 4.37 2abyA12 THR 11 HB -0.01 0.10 -0.18 -0.04 4.32 4.19 2abyA12 THR 11 HG23 0.12 0.04 -0.24 -0.04 1.22 1.09 2abyA12 ILE 12 H 0.02 -0.02 0.19 -0.55 8.25 7.88 2abyA12 ILE 12 HA 0.18 0.10 0.71 -0.75 4.18 4.42 2abyA12 ILE 12 HB 0.10 0.06 0.06 -0.04 1.89 2.07 2abyA12 ILE 12 HG12 0.14 0.08 -0.06 -0.04 1.49 1.61 2abyA12 ILE 12 HG13 0.07 -0.17 -0.08 -0.04 1.21 0.99 2abyA12 ILE 12 HG23 0.28 0.00 0.19 -0.04 0.93 1.36 2abyA12 ILE 12 HD13 0.05 0.05 0.01 -0.04 0.88 0.94 2abyA12 ASN 13 H 0.01 0.13 0.24 -0.55 8.53 8.36 2abyA12 ASN 13 HA -0.05 -0.04 0.49 -0.75 4.76 4.42 2abyA12 ASN 13 HB2 -0.01 0.30 0.05 -0.04 2.88 3.18 2abyA12 ASN 13 HB3 0.00 0.03 -0.05 -0.04 2.79 2.72 2abyA12 ASN 13 HD21 -0.03 0.10 0.15 -0.04 7.03 7.21 2abyA12 ASN 13 HD22 -0.03 0.01 0.08 -0.04 7.74 7.76 2abyA12 GLY 14 H -0.05 0.05 0.21 -0.55 8.43 8.10 2abyA12 GLY 14 HA2 -0.05 0.10 0.36 -0.51 4.01 3.91 2abyA12 GLY 14 HA3 -0.04 0.32 1.03 -0.51 4.01 4.81 2abyA12 LEU 15 H -0.07 0.08 0.20 -0.55 8.37 8.03 2abyA12 LEU 15 HA -0.09 0.01 0.35 -0.75 4.35 3.86 2abyA12 LEU 15 HB2 -0.18 0.25 0.03 -0.04 1.64 1.71 2abyA12 LEU 15 HB3 -0.26 0.00 0.20 -0.04 1.64 1.54 2abyA12 LEU 15 HG -0.29 0.06 -0.01 -0.04 1.64 1.36 2abyA12 LEU 15 HD13 -0.10 -0.01 0.07 -0.04 0.93 0.85 2abyA12 LEU 15 HD23 -0.11 0.05 -0.22 -0.04 0.89 0.57 2abyA12 ASP 16 H -0.05 -0.06 -0.53 -0.55 8.40 7.21 2abyA12 ASP 16 HA 0.04 0.27 0.50 -0.75 4.63 4.68 2abyA12 ASP 16 HB2 -0.03 -0.14 -0.06 -0.04 2.71 2.43 2abyA12 ASP 16 HB3 0.03 0.08 -0.07 -0.04 2.70 2.70 2abyA12 GLU 17 H -0.06 0.04 -0.10 -0.55 8.60 7.94 2abyA12 GLU 17 HA -0.03 0.09 0.27 -0.75 4.29 3.87 2abyA12 GLU 17 HB2 -0.08 -0.06 0.01 -0.04 2.09 1.92 2abyA12 GLU 17 HB3 -0.07 0.11 -0.06 -0.04 1.99 1.92 2abyA12 GLU 17 HG2 -0.18 0.06 -0.04 -0.04 2.34 2.14 2abyA12 GLU 17 HG3 -0.18 -0.09 -0.03 -0.04 2.34 2.00 2abyA12 SER 18 H -0.04 0.02 -0.75 -0.55 8.46 7.14 2abyA12 SER 18 HA -0.13 0.09 0.34 -0.75 4.49 4.04 2abyA12 SER 18 HB2 0.00 0.22 0.06 -0.04 3.95 4.19 2abyA12 SER 18 HB3 0.04 0.05 -0.04 -0.04 3.93 3.94 2abyA12 LEU 19 H 0.02 0.27 -0.12 -0.55 8.37 7.99 2abyA12 LEU 19 HA 0.01 0.10 0.45 -0.75 4.35 4.16 2abyA12 LEU 19 HB2 0.06 0.12 0.14 -0.04 1.64 1.92 2abyA12 LEU 19 HB3 0.12 0.05 0.20 -0.04 1.64 1.98 2abyA12 LEU 19 HG 0.03 -0.06 -0.33 -0.04 1.64 1.24 2abyA12 LEU 19 HD13 -0.06 0.04 0.11 -0.04 0.93 0.97 2abyA12 LEU 19 HD23 0.07 0.04 -0.04 -0.04 0.89 0.92 2abyA12 VAL 20 H 0.07 0.48 -0.18 -0.55 8.24 8.06 2abyA12 VAL 20 HA 0.10 0.06 0.36 -0.75 4.13 3.89 2abyA12 VAL 20 HB 0.08 0.04 0.00 -0.04 2.12 2.21 2abyA12 VAL 20 HG13 0.23 -0.00 -0.16 -0.04 0.97 0.99 2abyA12 VAL 20 HG23 0.19 -0.02 -0.20 -0.04 0.95 0.88 2abyA12 GLN 21 H 0.01 0.63 -0.12 -0.55 8.47 8.44 2abyA12 GLN 21 HA 0.09 0.04 0.42 -0.75 4.36 4.16 2abyA12 GLN 21 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 2abyA12 GLN 21 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 2abyA12 GLN 21 HG2 -0.16 0.09 0.23 -0.04 2.40 2.52 2abyA12 GLN 21 HG3 -0.37 0.03 -0.26 -0.04 2.39 1.75 2abyA12 GLN 21 HE21 -0.08 0.08 -0.38 -0.04 6.97 6.56 2abyA12 GLN 21 HE22 -0.08 -0.05 -0.14 -0.04 7.69 7.38 2abyA12 ALA 22 H -0.04 0.34 -0.46 -0.55 8.40 7.70 2abyA12 ALA 22 HA 0.16 0.06 0.52 -0.75 4.34 4.32 2abyA12 ALA 22 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 2abyA12 LEU 23 H -0.00 0.75 0.04 -0.55 8.37 8.61 2abyA12 LEU 23 HA -0.02 0.03 0.39 -0.75 4.35 3.99 2abyA12 LEU 23 HB2 -0.13 -0.06 0.04 -0.04 1.64 1.44 2abyA12 LEU 23 HB3 -0.08 0.12 0.14 -0.04 1.64 1.78 2abyA12 LEU 23 HG -0.08 0.14 0.13 -0.04 1.64 1.79 2abyA12 LEU 23 HD13 -0.42 -0.03 -0.25 -0.04 0.93 0.18 2abyA12 LEU 23 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.59 2abyA12 ALA 24 H 0.01 0.46 -0.35 -0.55 8.40 7.97 2abyA12 ALA 24 HA -0.09 -0.00 0.41 -0.75 4.34 3.90 2abyA12 ALA 24 HB3 0.26 0.03 0.05 -0.04 1.41 1.71 2abyA12 GLY 25 H 0.11 0.37 -0.34 -0.55 8.43 8.02 2abyA12 GLY 25 HA2 0.10 -0.02 0.52 -0.51 4.01 4.09 2abyA12 GLY 25 HA3 0.14 0.14 0.34 -0.51 4.01 4.12 2abyA12 VAL 26 H 0.08 0.58 -0.10 -0.55 8.24 8.25 2abyA12 VAL 26 HA 0.05 0.07 0.38 -0.75 4.13 3.88 2abyA12 VAL 26 HB 0.05 0.09 0.07 -0.04 2.12 2.29 2abyA12 VAL 26 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 2abyA12 VAL 26 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.83 2abyA12 THR 27 H 0.04 0.48 -0.24 -0.55 8.28 8.01 2abyA12 THR 27 HA 0.08 -0.00 0.41 -0.75 4.39 4.13 2abyA12 THR 27 HB 0.15 -0.12 0.01 -0.04 4.32 4.31 2abyA12 THR 27 HG23 -0.04 -0.04 0.02 -0.04 1.22 1.12 2abyA12 ALA 28 H 0.13 0.50 -0.14 -0.55 8.40 8.34 2abyA12 ALA 28 HA 0.38 -0.04 0.50 -0.75 4.34 4.42 2abyA12 ALA 28 HB3 0.06 0.00 0.15 -0.04 1.41 1.58 2abyA12 SER 29 H 0.07 0.60 -0.08 -0.55 8.46 8.49 2abyA12 SER 29 HA -0.01 0.06 0.45 -0.75 4.49 4.24 2abyA12 SER 29 HB2 0.04 0.02 0.12 -0.04 3.95 4.08 2abyA12 SER 29 HB3 0.02 -0.15 0.01 -0.04 3.93 3.76 2abyA12 ASP 30 H 0.09 0.46 -0.23 -0.55 8.40 8.17 2abyA12 ASP 30 HA 0.07 0.05 0.45 -0.75 4.63 4.45 2abyA12 ASP 30 HB2 0.09 0.07 0.17 -0.04 2.71 2.99 2abyA12 ASP 30 HB3 0.07 -0.11 -0.01 -0.04 2.70 2.61 2abyA12 PHE 31 H 0.26 0.45 -0.13 -0.55 8.34 8.37 2abyA12 PHE 31 HA 0.04 -0.16 0.42 -0.75 4.62 4.17 2abyA12 PHE 31 HB2 0.03 0.35 -0.22 -0.04 3.15 3.27 2abyA12 PHE 31 HB3 0.02 -0.02 0.23 -0.04 3.06 3.26 2abyA12 PHE 31 HD2 0.04 0.09 0.15 -0.04 7.28 7.52 2abyA12 PHE 31 HE2 0.04 0.01 0.05 -0.04 7.38 7.44 2abyA12 PHE 31 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 2abyA12 PRO 32 HA 0.03 0.20 0.40 -0.51 4.44 4.57 2abyA12 PRO 32 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.17 2abyA12 PRO 32 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 2abyA12 PRO 32 HG2 0.01 -0.12 0.04 -0.04 2.03 1.92 2abyA12 PRO 32 HG3 0.04 0.07 -0.01 -0.04 2.03 2.09 2abyA12 PRO 32 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 2abyA12 PRO 32 HD3 0.09 0.12 -0.18 -0.04 3.65 3.64 2abyA12 ASP 33 H -0.10 0.04 -0.08 -0.55 8.40 7.70 2abyA12 ASP 33 HA -0.06 0.26 0.76 -0.75 4.63 4.84 2abyA12 ASP 33 HB2 -0.09 -0.02 -0.01 -0.04 2.71 2.55 2abyA12 ASP 33 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.66 2abyA12 LEU 34 H -0.50 -0.02 -0.12 -0.55 8.37 7.18 2abyA12 LEU 34 HA -1.77 0.08 0.31 -0.75 4.35 2.22 2abyA12 LEU 34 HB2 -0.12 0.15 0.15 -0.04 1.64 1.78 2abyA12 LEU 34 HB3 -0.05 -0.02 0.16 -0.04 1.64 1.70 2abyA12 LEU 34 HG -0.09 0.19 -0.37 -0.04 1.64 1.33 2abyA12 LEU 34 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.55 2abyA12 LEU 34 HD23 0.16 0.00 0.01 -0.04 0.89 1.02 2abyA12 ASP 35 H -0.31 -0.11 -0.54 -0.55 8.40 6.90 2abyA12 ASP 35 HA -0.11 0.30 0.77 -0.75 4.63 4.83 2abyA12 ASP 35 HB2 -0.09 -0.03 -0.07 -0.04 2.71 2.48 2abyA12 ASP 35 HB3 -0.07 -0.14 0.17 -0.04 2.70 2.62 2abyA12 ILE 36 H -0.31 0.07 -0.09 -0.55 8.25 7.37 2abyA12 ILE 36 HA -0.18 0.01 0.54 -0.75 4.18 3.80 2abyA12 ILE 36 HB -0.01 -0.07 0.08 -0.04 1.89 1.85 2abyA12 ILE 36 HG12 0.08 -0.05 -0.31 -0.04 1.49 1.18 2abyA12 ILE 36 HG13 -0.15 -0.02 -0.05 -0.04 1.21 0.94 2abyA12 ILE 36 HG23 0.12 0.03 0.06 -0.04 0.93 1.09 2abyA12 ILE 36 HD13 0.30 0.02 -0.07 -0.04 0.88 1.08 2abyA12 LYS 37 H -0.26 0.45 0.32 -0.55 8.42 8.36 2abyA12 LYS 37 HA -0.01 0.20 0.90 -0.75 4.32 4.66 2abyA12 LYS 37 HB2 -0.09 0.10 0.17 -0.04 1.87 2.01 2abyA12 LYS 37 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 2abyA12 LYS 37 HG2 -0.06 0.12 -0.19 -0.04 1.46 1.29 2abyA12 LYS 37 HG3 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2abyA12 LYS 37 HD2 0.00 0.15 -0.33 -0.04 1.69 1.47 2abyA12 LYS 37 HD3 -0.01 -0.02 -0.17 -0.04 1.68 1.44 2abyA12 LYS 37 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2abyA12 LYS 37 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2abyA12 TYR 38 H 0.13 0.29 -0.06 -0.55 8.29 8.09 2abyA12 TYR 38 HA 0.03 0.43 1.26 -0.75 4.56 5.53 2abyA12 TYR 38 HB2 0.27 -0.09 0.09 -0.04 3.06 3.29 2abyA12 TYR 38 HB3 0.14 -0.05 -0.00 -0.04 2.98 3.04 2abyA12 TYR 38 HD2 0.19 -0.01 -0.22 -0.04 7.15 7.07 2abyA12 TYR 38 HE2 0.10 -0.03 -0.13 -0.04 6.85 6.75 2abyA12 ASN 39 H -0.43 0.52 0.35 -0.55 8.53 8.42 2abyA12 ASN 39 HA -0.63 0.12 0.53 -0.75 4.76 4.02 2abyA12 ASN 39 HB2 -0.10 0.07 -0.37 -0.04 2.88 2.44 2abyA12 ASN 39 HB3 -0.05 -0.05 -0.10 -0.04 2.79 2.56 2abyA12 ASN 39 HD21 -0.08 0.19 0.20 -0.04 7.03 7.29 2abyA12 ASN 39 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 2abyA12 ILE 40 H -0.20 0.28 0.15 -0.55 8.25 7.93 2abyA12 ILE 40 HA -0.43 0.17 1.12 -0.75 4.18 4.29 2abyA12 ILE 40 HB 0.02 -0.00 -0.11 -0.04 1.89 1.75 2abyA12 ILE 40 HG12 -0.06 0.03 0.07 -0.04 1.49 1.49 2abyA12 ILE 40 HG13 0.03 0.05 -0.08 -0.04 1.21 1.17 2abyA12 ILE 40 HG23 0.03 0.01 -0.16 -0.04 0.93 0.76 2abyA12 ILE 40 HD13 -0.10 -0.01 -0.22 -0.04 0.88 0.51 2abyA12 PHE 41 H -0.81 0.65 0.39 -0.55 8.34 8.01 2abyA12 PHE 41 HA 0.01 0.01 1.08 -0.75 4.62 4.97 2abyA12 PHE 41 HB2 -0.04 0.08 -0.14 -0.04 3.15 3.01 2abyA12 PHE 41 HB3 -0.03 -0.05 -0.06 -0.04 3.06 2.88 2abyA12 PHE 41 HD2 -0.03 -0.01 -0.16 -0.04 7.28 7.05 2abyA12 PHE 41 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 2abyA12 PHE 41 HZ 0.03 -0.09 -0.18 -0.04 7.32 7.03 2abyA12 LEU 42 H 0.06 0.60 0.18 -0.55 8.37 8.66 2abyA12 LEU 42 HA -0.37 0.14 1.06 -0.75 4.35 4.42 2abyA12 LEU 42 HB2 -0.62 -0.05 -0.05 -0.04 1.64 0.88 2abyA12 LEU 42 HB3 -0.20 -0.00 0.05 -0.04 1.64 1.45 2abyA12 LEU 42 HG -0.81 -0.03 -0.12 -0.04 1.64 0.64 2abyA12 LEU 42 HD13 -0.19 -0.01 -0.36 -0.04 0.93 0.33 2abyA12 LEU 42 HD23 -1.16 0.04 -0.20 -0.04 0.89 -0.47 2abyA12 VAL 43 H -0.08 0.68 0.42 -0.55 8.24 8.72 2abyA12 VAL 43 HA -0.01 0.13 0.97 -0.75 4.13 4.46 2abyA12 VAL 43 HB 0.07 0.01 -0.02 -0.04 2.12 2.13 2abyA12 VAL 43 HG13 0.17 -0.00 -0.09 -0.04 0.97 1.00 2abyA12 VAL 43 HG23 0.21 -0.00 -0.06 -0.04 0.95 1.06 2abyA12 ASP 44 H -0.00 0.31 0.17 -0.55 8.40 8.33 2abyA12 ASP 44 HA -0.01 0.23 1.07 -0.75 4.63 5.17 2abyA12 ASP 44 HB2 -0.03 -0.02 -0.05 -0.04 2.71 2.58 2abyA12 ASP 44 HB3 -0.06 0.01 -0.10 -0.04 2.70 2.51 2abyA12 LEU 45 H 0.12 0.76 0.30 -0.55 8.37 9.01 2abyA12 LEU 45 HA -0.06 0.07 0.71 -0.75 4.35 4.31 2abyA12 LEU 45 HB2 0.07 -0.04 -0.27 -0.04 1.64 1.36 2abyA12 LEU 45 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.54 2abyA12 LEU 45 HG -0.15 -0.02 -0.02 -0.04 1.64 1.41 2abyA12 LEU 45 HD13 -0.62 0.01 0.10 -0.04 0.93 0.38 2abyA12 LEU 45 HD23 -0.08 0.01 0.14 -0.04 0.89 0.92 2abyA12 TYR 46 H -0.26 0.17 0.17 -0.55 8.29 7.81 2abyA12 TYR 46 HA 0.03 0.05 0.35 -0.75 4.56 4.24 2abyA12 TYR 46 HB2 0.09 0.24 0.11 -0.04 3.06 3.46 2abyA12 TYR 46 HB3 0.04 0.02 0.21 -0.04 2.98 3.21 2abyA12 TYR 46 HD2 0.07 0.05 -0.14 -0.04 7.15 7.09 2abyA12 TYR 46 HE2 0.13 0.01 -0.04 -0.04 6.85 6.92 2abyA12 GLY 47 H 0.03 0.04 -0.19 -0.55 8.43 7.75 2abyA12 GLY 47 HA2 0.01 -0.00 0.23 -0.51 4.01 3.73 2abyA12 GLY 47 HA3 0.04 0.09 0.37 -0.51 4.01 3.99 2abyA12 GLN 48 H 0.09 0.27 -0.84 -0.55 8.47 7.45 2abyA12 GLN 48 HA -0.11 0.14 0.86 -0.75 4.36 4.49 2abyA12 GLN 48 HB2 0.25 0.07 0.00 -0.04 2.15 2.43 2abyA12 GLN 48 HB3 -0.35 -0.03 -0.00 -0.04 2.02 1.60 2abyA12 GLN 48 HG2 0.07 0.07 -0.49 -0.04 2.40 2.00 2abyA12 GLN 48 HG3 0.14 -0.03 -0.05 -0.04 2.39 2.41 2abyA12 GLN 48 HE21 0.03 0.01 -0.04 -0.04 6.97 6.92 2abyA12 GLN 48 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 2abyA12 LYS 49 H -0.36 0.20 0.16 -0.55 8.42 7.87 2abyA12 LYS 49 HA -0.13 0.25 1.25 -0.75 4.32 4.94 2abyA12 LYS 49 HB2 -0.17 0.04 -0.04 -0.04 1.87 1.66 2abyA12 LYS 49 HB3 -0.10 -0.05 -0.03 -0.04 1.79 1.57 2abyA12 LYS 49 HG2 -0.16 -0.02 0.21 -0.04 1.46 1.44 2abyA12 LYS 49 HG3 -0.04 -0.00 0.00 -0.04 1.46 1.38 2abyA12 LYS 49 HD2 -0.07 -0.04 -0.18 -0.04 1.69 1.36 2abyA12 LYS 49 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.60 2abyA12 LYS 49 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2abyA12 LYS 49 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 2abyA12 TYR 50 H 0.05 0.66 0.38 -0.55 8.29 8.83 2abyA12 TYR 50 HA 0.10 0.15 1.02 -0.75 4.56 5.08 2abyA12 TYR 50 HB2 0.02 -0.03 -0.00 -0.04 3.06 3.00 2abyA12 TYR 50 HB3 0.03 0.04 0.09 -0.04 2.98 3.09 2abyA12 TYR 50 HD2 0.00 -0.01 -0.09 -0.04 7.15 7.01 2abyA12 TYR 50 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.75 2abyA12 PHE 51 H 0.39 0.46 0.43 -0.55 8.34 9.08 2abyA12 PHE 51 HA 0.09 0.14 1.09 -0.75 4.62 5.18 2abyA12 PHE 51 HB2 0.04 0.05 0.01 -0.04 3.15 3.20 2abyA12 PHE 51 HB3 0.02 -0.02 -0.07 -0.04 3.06 2.94 2abyA12 PHE 51 HD2 0.02 0.02 -0.09 -0.04 7.28 7.19 2abyA12 PHE 51 HE2 0.01 0.02 -0.09 -0.04 7.38 7.29 2abyA12 PHE 51 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 2abyA12 ARG 52 H 0.07 0.64 0.43 -0.55 8.46 9.06 2abyA12 ARG 52 HA 0.08 0.21 1.11 -0.75 4.34 4.98 2abyA12 ARG 52 HB2 0.40 -0.01 0.06 -0.04 1.90 2.31 2abyA12 ARG 52 HB3 0.24 -0.04 0.00 -0.04 1.80 1.96 2abyA12 ARG 52 HG2 0.21 -0.03 -0.11 -0.04 1.67 1.70 2abyA12 ARG 52 HG3 0.12 0.09 -0.08 -0.04 1.67 1.76 2abyA12 ARG 52 HD2 0.19 -0.07 -0.61 -0.04 3.22 2.69 2abyA12 ARG 52 HD3 0.27 -0.04 -0.13 -0.04 3.22 3.27 2abyA12 ILE 53 H 0.06 0.80 0.42 -0.55 8.25 8.98 2abyA12 ILE 53 HA -0.45 0.20 1.22 -0.75 4.18 4.40 2abyA12 ILE 53 HB 0.23 0.12 0.04 -0.04 1.89 2.24 2abyA12 ILE 53 HG12 0.38 0.01 -0.06 -0.04 1.49 1.78 2abyA12 ILE 53 HG13 0.31 -0.27 0.25 -0.04 1.21 1.45 2abyA12 ILE 53 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 2abyA12 ILE 53 HD13 0.41 0.03 -0.33 -0.04 0.88 0.95 2abyA12 LEU 54 H -0.18 0.57 0.34 -0.55 8.37 8.55 2abyA12 LEU 54 HA 0.36 0.13 1.10 -0.75 4.35 5.19 2abyA12 LEU 54 HB2 0.53 -0.06 -0.02 -0.04 1.64 2.05 2abyA12 LEU 54 HB3 0.23 0.04 0.14 -0.04 1.64 2.01 2abyA12 LEU 54 HG 0.19 -0.09 0.02 -0.04 1.64 1.72 2abyA12 LEU 54 HD13 -0.33 -0.01 -0.05 -0.04 0.93 0.51 2abyA12 LEU 54 HD23 0.15 0.04 -0.24 -0.04 0.89 0.80 2abyA12 PHE 55 H 0.48 0.53 0.33 -0.55 8.34 9.12 2abyA12 PHE 55 HA 0.30 0.17 1.10 -0.75 4.62 5.43 2abyA12 PHE 55 HB2 0.25 -0.03 -0.05 -0.04 3.15 3.28 2abyA12 PHE 55 HB3 0.08 0.12 0.21 -0.04 3.06 3.42 2abyA12 PHE 55 HD2 -0.01 -0.07 -0.11 -0.04 7.28 7.05 2abyA12 PHE 55 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.33 2abyA12 PHE 55 HZ -0.00 -0.09 -0.03 -0.04 7.32 7.15 2abyA12 GLN 56 H -0.24 0.61 0.16 -0.55 8.47 8.46 2abyA12 GLN 56 HA 0.14 0.08 0.88 -0.75 4.36 4.70 2abyA12 GLN 56 HB2 0.24 0.01 0.07 -0.04 2.15 2.43 2abyA12 GLN 56 HB3 0.29 -0.06 -0.16 -0.04 2.02 2.05 2abyA12 GLN 56 HG2 -0.02 0.28 0.14 -0.04 2.40 2.75 2abyA12 GLN 56 HG3 -0.02 0.03 -0.24 -0.04 2.39 2.12 2abyA12 GLN 56 HE21 -0.09 -0.02 -0.08 -0.04 6.97 6.74 2abyA12 GLN 56 HE22 -0.18 -0.01 -0.07 -0.04 7.69 7.39 2abyA12 SER 57 H 0.04 0.12 -0.02 -0.55 8.46 8.05 2abyA12 SER 57 HA -0.14 0.25 0.93 -0.75 4.49 4.78 2abyA12 SER 57 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 2abyA12 SER 57 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 2abyA12 LYS 58 H -0.03 0.07 0.18 -0.55 8.42 8.09 2abyA12 LYS 58 HA 0.00 0.26 0.80 -0.75 4.32 4.62 2abyA12 LYS 58 HB2 -0.03 0.10 0.13 -0.04 1.87 2.03 2abyA12 LYS 58 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.78 2abyA12 LYS 58 HG2 -0.01 0.03 0.07 -0.04 1.46 1.52 2abyA12 LYS 58 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 2abyA12 LYS 58 HD2 0.00 0.01 -0.21 -0.04 1.69 1.45 2abyA12 LYS 58 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2abyA12 LYS 58 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2abyA12 LYS 58 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2abyA12 LYS 59 H 0.01 -0.03 0.11 -0.55 8.42 7.95 2abyA12 LYS 59 HA 0.02 0.18 0.48 -0.75 4.32 4.25 2abyA12 LYS 59 HB2 0.02 -0.10 0.09 -0.04 1.87 1.84 2abyA12 LYS 59 HB3 0.03 0.04 0.10 -0.04 1.79 1.91 2abyA12 LYS 59 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 2abyA12 LYS 59 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 2abyA12 LYS 59 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2abyA12 LYS 59 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2abyA12 LYS 59 HE2 0.02 0.03 0.08 -0.04 2.99 3.08 2abyA12 LYS 59 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2abyA12 LEU 60 H 0.03 -0.15 -0.82 -0.55 8.37 6.89 2abyA12 LEU 60 HA 0.05 0.28 0.33 -0.75 4.35 4.27 2abyA12 LEU 60 HB2 0.07 -0.01 -0.09 -0.04 1.64 1.58 2abyA12 LEU 60 HB3 0.07 -0.22 -0.22 -0.04 1.64 1.22 2abyA12 LEU 60 HG 0.08 0.00 -0.24 -0.04 1.64 1.44 2abyA12 LEU 60 HD13 0.18 -0.05 -0.05 -0.04 0.93 0.96 2abyA12 LEU 60 HD23 0.05 -0.05 -0.22 -0.04 0.89 0.62 2abyA12 SER 61 H 0.05 0.16 0.26 -0.55 8.46 8.39 2abyA12 SER 61 HA 0.02 0.17 0.94 -0.75 4.49 4.86 2abyA12 SER 61 HB2 0.10 0.09 0.11 -0.04 3.95 4.21 2abyA12 SER 61 HB3 0.03 0.06 -0.03 -0.04 3.93 3.96 2abyA12 GLU 62 H -0.02 0.12 0.17 -0.55 8.60 8.32 2abyA12 GLU 62 HA -0.01 0.11 0.49 -0.75 4.29 4.13 2abyA12 GLU 62 HB2 -0.03 -0.05 0.16 -0.04 2.09 2.13 2abyA12 GLU 62 HB3 -0.03 -0.00 -0.00 -0.04 1.99 1.92 2abyA12 GLU 62 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 2abyA12 GLU 62 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 2abyA12 LEU 63 H -0.15 -0.03 -0.05 -0.55 8.37 7.59 2abyA12 LEU 63 HA -0.12 0.14 0.53 -0.75 4.35 4.15 2abyA12 LEU 63 HB2 -0.64 0.03 0.04 -0.04 1.64 1.03 2abyA12 LEU 63 HB3 -0.33 -0.14 0.18 -0.04 1.64 1.31 2abyA12 LEU 63 HG -0.14 0.03 0.04 -0.04 1.64 1.53 2abyA12 LEU 63 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.74 2abyA12 LEU 63 HD23 -0.11 0.00 0.04 -0.04 0.89 0.78 2abyA12 HIS 64 H -0.13 0.09 0.13 -0.55 8.41 7.96 2abyA12 HIS 64 HA 0.00 -0.01 0.41 -0.75 4.63 4.28 2abyA12 HIS 64 HB2 0.00 0.28 0.25 -0.04 3.26 3.75 2abyA12 HIS 64 HB3 0.00 -0.07 0.13 -0.04 3.20 3.22 2abyA12 HIS 64 HD2 0.01 0.07 -0.09 -0.04 6.97 6.92 2abyA12 HIS 64 HE1 0.00 0.03 -0.00 -0.04 7.75 7.74 2abyA12 PRO 65 HA 0.02 0.19 0.43 -0.51 4.44 4.57 2abyA12 PRO 65 HB2 0.01 0.04 -0.01 -0.04 2.28 2.29 2abyA12 PRO 65 HB3 0.01 0.12 0.10 -0.04 2.02 2.20 2abyA12 PRO 65 HG2 0.03 0.01 0.09 -0.04 2.03 2.13 2abyA12 PRO 65 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 2abyA12 PRO 65 HD2 0.07 0.08 0.26 -0.04 3.68 4.05 2abyA12 PRO 65 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 2abyA12 GLU 66 H 0.05 0.15 -0.13 -0.55 8.60 8.12 2abyA12 GLU 66 HA 0.02 0.08 0.36 -0.75 4.29 4.00 2abyA12 GLU 66 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 2abyA12 GLU 66 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 2abyA12 GLU 66 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 2abyA12 GLU 66 HG3 0.01 0.02 0.04 -0.04 2.34 2.38 2abyA12 GLU 67 H 0.05 0.23 -0.58 -0.55 8.60 7.75 2abyA12 GLU 67 HA 0.02 0.06 0.48 -0.75 4.29 4.09 2abyA12 GLU 67 HB2 0.05 0.20 0.07 -0.04 2.09 2.37 2abyA12 GLU 67 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 2abyA12 GLU 67 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 2abyA12 GLU 67 HG3 0.07 -0.05 0.03 -0.04 2.34 2.34 2abyA12 ARG 68 H 0.02 0.26 -0.11 -0.55 8.46 8.08 2abyA12 ARG 68 HA 0.00 0.04 0.38 -0.75 4.34 4.01 2abyA12 ARG 68 HB2 -0.00 0.10 0.26 -0.04 1.90 2.22 2abyA12 ARG 68 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 2abyA12 ARG 68 HG2 -0.06 0.00 0.07 -0.04 1.67 1.64 2abyA12 ARG 68 HG3 -0.04 -0.04 0.11 -0.04 1.67 1.65 2abyA12 ARG 68 HD2 -0.07 0.01 0.05 -0.04 3.22 3.17 2abyA12 ARG 68 HD3 -0.02 0.11 0.04 -0.04 3.22 3.30 2abyA12 LYS 69 H 0.02 0.38 -0.17 -0.55 8.42 8.09 2abyA12 LYS 69 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2abyA12 LYS 69 HB2 0.02 -0.01 0.02 -0.04 1.87 1.85 2abyA12 LYS 69 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 2abyA12 LYS 69 HG2 0.02 0.03 0.09 -0.04 1.46 1.56 2abyA12 LYS 69 HG3 0.01 0.06 0.00 -0.04 1.46 1.50 2abyA12 LYS 69 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2abyA12 LYS 69 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 2abyA12 LYS 69 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2abyA12 LYS 69 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2abyA12 LYS 70 H 0.02 0.33 -0.30 -0.55 8.42 7.91 2abyA12 LYS 70 HA 0.01 0.02 0.39 -0.75 4.32 3.99 2abyA12 LYS 70 HB2 0.01 0.19 0.21 -0.04 1.87 2.24 2abyA12 LYS 70 HB3 0.02 0.06 0.13 -0.04 1.79 1.95 2abyA12 LYS 70 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.31 2abyA12 LYS 70 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2abyA12 LYS 70 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2abyA12 LYS 70 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2abyA12 LYS 70 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2abyA12 LYS 70 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2abyA12 VAL 71 H 0.03 0.69 -0.10 -0.55 8.24 8.30 2abyA12 VAL 71 HA 0.04 -0.01 0.41 -0.75 4.13 3.81 2abyA12 VAL 71 HB 0.00 -0.04 -0.07 -0.04 2.12 1.97 2abyA12 VAL 71 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2abyA12 VAL 71 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 2abyA12 ARG 72 H 0.07 0.44 -0.31 -0.55 8.46 8.11 2abyA12 ARG 72 HA 0.38 0.02 0.40 -0.75 4.34 4.38 2abyA12 ARG 72 HB2 0.07 0.16 0.29 -0.04 1.90 2.38 2abyA12 ARG 72 HB3 0.09 -0.02 0.04 -0.04 1.80 1.87 2abyA12 ARG 72 HG2 0.11 -0.03 0.02 -0.04 1.67 1.73 2abyA12 ARG 72 HG3 0.24 -0.02 0.09 -0.04 1.67 1.93 2abyA12 ARG 72 HD2 0.02 -0.04 0.04 -0.04 3.22 3.21 2abyA12 ARG 72 HD3 0.03 0.15 0.06 -0.04 3.22 3.42 2abyA12 GLU 73 H 0.04 0.63 -0.04 -0.55 8.60 8.68 2abyA12 GLU 73 HA -0.06 0.04 0.49 -0.75 4.29 4.01 2abyA12 GLU 73 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.02 2abyA12 GLU 73 HB3 -0.00 0.00 0.11 -0.04 1.99 2.05 2abyA12 GLU 73 HG2 0.01 0.26 0.26 -0.04 2.34 2.82 2abyA12 GLU 73 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.28 2abyA12 LYS 74 H 0.02 0.52 -0.14 -0.55 8.42 8.27 2abyA12 LYS 74 HA -0.03 0.01 0.42 -0.75 4.32 3.97 2abyA12 LYS 74 HB2 0.01 0.19 0.16 -0.04 1.87 2.18 2abyA12 LYS 74 HB3 0.03 0.01 0.17 -0.04 1.79 1.96 2abyA12 LYS 74 HG2 -0.00 -0.15 0.02 -0.04 1.46 1.29 2abyA12 LYS 74 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2abyA12 LYS 74 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 2abyA12 LYS 74 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.66 2abyA12 LYS 74 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2abyA12 LYS 74 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 2abyA12 PHE 75 H 0.15 0.79 -0.05 -0.55 8.34 8.67 2abyA12 PHE 75 HA -0.14 0.01 0.44 -0.75 4.62 4.18 2abyA12 PHE 75 HB2 -0.23 -0.06 0.05 -0.04 3.15 2.87 2abyA12 PHE 75 HB3 -0.13 0.25 0.14 -0.04 3.06 3.28 2abyA12 PHE 75 HD2 -0.20 0.02 0.04 -0.04 7.28 7.10 2abyA12 PHE 75 HE2 -0.29 -0.04 -0.02 -0.04 7.38 7.00 2abyA12 PHE 75 HZ 0.21 0.05 0.03 -0.04 7.32 7.57 2abyA12 ASP 76 H -0.47 0.41 -0.34 -0.55 8.40 7.45 2abyA12 ASP 76 HA -1.06 -0.00 0.42 -0.75 4.63 3.24 2abyA12 ASP 76 HB2 -0.28 0.14 0.33 -0.04 2.71 2.85 2abyA12 ASP 76 HB3 -0.24 -0.06 0.00 -0.04 2.70 2.37 2abyA12 GLU 77 H -0.19 0.61 -0.15 -0.55 8.60 8.32 2abyA12 GLU 77 HA -0.10 0.04 0.47 -0.75 4.29 3.94 2abyA12 GLU 77 HB2 -0.07 0.10 0.16 -0.04 2.09 2.24 2abyA12 GLU 77 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.83 2abyA12 GLU 77 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.20 2abyA12 GLU 77 HG3 -0.09 0.07 0.08 -0.04 2.34 2.36 2abyA12 ASN 78 H -0.11 0.56 -0.03 -0.55 8.53 8.40 2abyA12 ASN 78 HA -0.05 -0.02 0.37 -0.75 4.76 4.31 2abyA12 ASN 78 HB2 -0.05 0.09 0.15 -0.04 2.88 3.03 2abyA12 ASN 78 HB3 -0.07 0.04 0.11 -0.04 2.79 2.83 2abyA12 ASN 78 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.99 2abyA12 ASN 78 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.67 2abyA12 SER 79 H -0.19 0.51 -0.35 -0.55 8.46 7.89 2abyA12 SER 79 HA -0.09 0.04 0.53 -0.75 4.49 4.21 2abyA12 SER 79 HB2 -0.30 -0.11 0.05 -0.04 3.95 3.54 2abyA12 SER 79 HB3 -0.30 0.26 0.14 -0.04 3.93 3.98 2abyA12 ARG 80 H -0.13 0.48 -0.07 -0.55 8.46 8.18 2abyA12 ARG 80 HA -0.00 -0.01 0.46 -0.75 4.34 4.03 2abyA12 ARG 80 HB2 -0.03 -0.12 0.14 -0.04 1.90 1.86 2abyA12 ARG 80 HB3 -0.08 0.19 0.22 -0.04 1.80 2.09 2abyA12 ARG 80 HG2 -0.07 -0.08 -0.00 -0.04 1.67 1.47 2abyA12 ARG 80 HG3 -0.06 0.29 -0.05 -0.04 1.67 1.81 2abyA12 ARG 80 HD2 -0.02 -0.06 -0.35 -0.04 3.22 2.75 2abyA12 ARG 80 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 2abyA12 MET 81 H -0.04 0.16 -0.87 -0.55 8.47 7.17 2abyA12 MET 81 HA -0.01 -0.10 0.31 -0.75 4.52 3.96 2abyA12 MET 81 HB2 -0.01 0.29 0.03 -0.04 2.15 2.42 2abyA12 MET 81 HB3 0.00 -0.16 -0.02 -0.04 2.03 1.81 2abyA12 MET 81 HG2 -0.03 0.14 -0.01 -0.04 2.63 2.69 2abyA12 MET 81 HG3 -0.03 0.05 0.13 -0.04 2.56 2.67 2abyA12 MET 81 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2abyA12 GLN 82 H 0.01 0.04 0.17 -0.55 8.47 8.14 2abyA12 GLN 82 HA 0.04 0.14 0.45 -0.75 4.36 4.24 2abyA12 GLN 82 HB2 0.02 -0.12 0.12 -0.04 2.15 2.13 2abyA12 GLN 82 HB3 0.04 -0.07 0.16 -0.04 2.02 2.10 2abyA12 GLN 82 HG2 0.01 0.09 0.12 -0.04 2.40 2.58 2abyA12 GLN 82 HG3 0.01 0.03 0.15 -0.04 2.39 2.53 2abyA12 GLN 82 HE21 0.01 0.03 0.05 -0.04 6.97 7.03 2abyA12 GLN 82 HE22 0.01 0.02 0.04 -0.04 7.69 7.71 2abyA12 TYR 83 H 0.15 0.17 0.22 -0.55 8.29 8.29 2abyA12 TYR 83 HA -0.01 0.19 0.43 -0.75 4.56 4.42 2abyA12 TYR 83 HB2 -0.01 0.09 0.17 -0.04 3.06 3.27 2abyA12 TYR 83 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.01 2abyA12 TYR 83 HD2 -0.02 0.03 0.03 -0.04 7.15 7.16 2abyA12 TYR 83 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 2abyA12 SER 84 H 0.05 0.09 -0.13 -0.55 8.46 7.92 2abyA12 SER 84 HA -0.14 0.10 0.36 -0.75 4.49 4.06 2abyA12 SER 84 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2abyA12 SER 84 HB3 -0.03 0.08 0.04 -0.04 3.93 3.97 2abyA12 GLU 85 H -0.00 0.10 -0.27 -0.55 8.60 7.88 2abyA12 GLU 85 HA -0.01 0.07 0.46 -0.75 4.29 4.06 2abyA12 GLU 85 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 2abyA12 GLU 85 HB3 0.01 0.15 -0.05 -0.04 1.99 2.05 2abyA12 GLU 85 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 2abyA12 GLU 85 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2abyA12 LEU 86 H 0.02 0.52 -0.23 -0.55 8.37 8.14 2abyA12 LEU 86 HA 0.03 0.07 0.35 -0.75 4.35 4.05 2abyA12 LEU 86 HB2 0.09 0.30 0.02 -0.04 1.64 2.01 2abyA12 LEU 86 HB3 0.13 -0.06 -0.00 -0.04 1.64 1.67 2abyA12 LEU 86 HG 0.08 0.01 -0.02 -0.04 1.64 1.68 2abyA12 LEU 86 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 2abyA12 LEU 86 HD23 0.01 0.03 0.03 -0.04 0.89 0.93 2abyA12 MET 87 H -0.14 0.72 -0.15 -0.55 8.47 8.35 2abyA12 MET 87 HA -0.00 0.09 0.53 -0.75 4.52 4.38 2abyA12 MET 87 HB2 -0.52 0.21 0.14 -0.04 2.15 1.94 2abyA12 MET 87 HB3 -0.20 -0.02 -0.04 -0.04 2.03 1.73 2abyA12 MET 87 HG2 -0.40 -0.01 -0.01 -0.04 2.63 2.17 2abyA12 MET 87 HG3 -0.63 -0.03 -0.00 -0.04 2.56 1.86 2abyA12 MET 87 HE3 -0.27 0.01 -0.04 -0.04 2.10 1.76 2abyA12 THR 88 H -0.03 0.39 -0.25 -0.55 8.28 7.84 2abyA12 THR 88 HA 0.04 0.05 0.55 -0.75 4.39 4.27 2abyA12 THR 88 HB -0.00 0.04 0.22 -0.04 4.32 4.54 2abyA12 THR 88 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 2abyA12 LYS 89 H 0.04 0.74 -0.10 -0.55 8.42 8.54 2abyA12 LYS 89 HA 0.03 -0.01 0.51 -0.75 4.32 4.10 2abyA12 LYS 89 HB2 0.03 0.26 0.14 -0.04 1.87 2.26 2abyA12 LYS 89 HB3 0.05 0.04 -0.03 -0.04 1.79 1.82 2abyA12 LYS 89 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2abyA12 LYS 89 HG3 0.02 -0.04 0.10 -0.04 1.46 1.51 2abyA12 LYS 89 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2abyA12 LYS 89 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2abyA12 LYS 89 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2abyA12 LYS 89 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 2abyA12 TYR 90 H 0.16 0.06 -0.82 -0.55 8.29 7.14 2abyA12 TYR 90 HA 0.03 0.21 0.83 -0.75 4.56 4.88 2abyA12 TYR 90 HB2 0.03 -0.01 0.04 -0.04 3.06 3.08 2abyA12 TYR 90 HB3 0.02 0.07 0.14 -0.04 2.98 3.17 2abyA12 TYR 90 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 2abyA12 TYR 90 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 2abyA12 HIS 91 H 0.19 0.47 0.10 -0.55 8.41 8.63 2abyA12 HIS 91 HA -0.27 0.17 0.73 -0.75 4.63 4.51 2abyA12 HIS 91 HB2 0.09 0.16 0.18 -0.04 3.26 3.66 2abyA12 HIS 91 HB3 -0.01 -0.04 0.00 -0.04 3.20 3.11 2abyA12 HIS 91 HD2 -0.15 0.06 0.00 -0.04 6.97 6.83 2abyA12 HIS 91 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2abyA12 ASP 92 H 0.04 0.30 0.05 -0.55 8.40 8.24 2abyA12 ASP 92 HA -0.05 0.17 0.84 -0.75 4.63 4.84 2abyA12 ASP 92 HB2 0.01 -0.08 0.24 -0.04 2.71 2.84 2abyA12 ASP 92 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 2abyA12 LEU 93 H 0.00 0.33 0.07 -0.55 8.37 8.22 2abyA12 LEU 93 HA -0.01 0.03 0.34 -0.75 4.35 3.95 2abyA12 LEU 93 HB2 0.02 -0.14 0.21 -0.04 1.64 1.69 2abyA12 LEU 93 HB3 0.01 0.18 -0.05 -0.04 1.64 1.74 2abyA12 LEU 93 HG 0.02 0.01 0.05 -0.04 1.64 1.68 2abyA12 LEU 93 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2abyA12 LEU 93 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2abyA12 LYS 94 H -0.07 0.01 -1.07 -0.55 8.42 6.73 2abyA12 LYS 94 HA -0.07 0.10 0.31 -0.75 4.32 3.90 2abyA12 LYS 94 HB2 -0.15 -0.02 0.04 -0.04 1.87 1.70 2abyA12 LYS 94 HB3 -0.23 0.18 0.03 -0.04 1.79 1.73 2abyA12 LYS 94 HG2 -0.26 0.04 0.05 -0.04 1.46 1.25 2abyA12 LYS 94 HG3 -0.14 -0.16 -0.73 -0.04 1.46 0.39 2abyA12 LYS 94 HD2 -0.16 -0.06 -0.11 -0.04 1.69 1.32 2abyA12 LYS 94 HD3 -0.28 -0.04 0.02 -0.04 1.68 1.34 2abyA12 LYS 94 HE2 -0.12 0.02 -0.17 -0.04 2.99 2.67 2abyA12 LYS 94 HE3 -0.11 -0.02 -0.49 -0.04 2.99 2.33 2abyA12 LYS 95 H -0.06 0.49 -0.60 -0.55 8.42 7.70 2abyA12 LYS 95 HA -0.06 0.02 0.37 -0.75 4.32 3.90 2abyA12 LYS 95 HB2 -0.04 0.16 0.14 -0.04 1.87 2.09 2abyA12 LYS 95 HB3 -0.03 -0.05 -0.05 -0.04 1.79 1.61 2abyA12 LYS 95 HG2 -0.07 0.04 0.08 -0.04 1.46 1.46 2abyA12 LYS 95 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 2abyA12 LYS 95 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 2abyA12 LYS 95 HD3 -0.05 0.03 0.07 -0.04 1.68 1.69 2abyA12 LYS 95 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 2abyA12 LYS 95 HE3 -0.07 0.00 0.03 -0.04 2.99 2.91 2abyA12 GLN 96 H -0.03 0.26 -0.22 -0.55 8.47 7.94 2abyA12 GLN 96 HA -0.02 0.18 0.82 -0.75 4.36 4.59 2abyA12 GLN 96 HB2 -0.01 0.01 0.04 -0.04 2.15 2.16 2abyA12 GLN 96 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.12 2abyA12 GLN 96 HG2 -0.02 -0.06 -0.16 -0.04 2.40 2.12 2abyA12 GLN 96 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.27 2abyA12 GLN 96 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2abyA12 GLN 96 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2abyA12 GLY 97 H -0.03 0.28 -0.51 -0.55 8.43 7.62 2abyA12 GLY 97 HA2 -0.00 0.19 0.85 -0.51 4.01 4.54 2abyA12 GLY 97 HA3 -0.01 -0.00 0.17 -0.51 4.01 3.66 2abyA12 LYS 98 H -0.01 0.23 0.13 -0.55 8.42 8.21 2abyA12 LYS 98 HA -0.03 0.16 0.86 -0.75 4.32 4.56 2abyA12 LYS 98 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 2abyA12 LYS 98 HB3 -0.04 -0.02 -0.05 -0.04 1.79 1.64 2abyA12 LYS 98 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 2abyA12 LYS 98 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.34 2abyA12 LYS 98 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2abyA12 LYS 98 HD3 -0.02 0.03 0.06 -0.04 1.68 1.70 2abyA12 LYS 98 HE2 -0.03 0.10 -0.14 -0.04 2.99 2.88 2abyA12 LYS 98 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2abyA12 ILE 99 H -0.02 0.23 0.17 -0.55 8.25 8.09 2abyA12 ILE 99 HA 0.03 0.17 0.96 -0.75 4.18 4.58 2abyA12 ILE 99 HB 0.04 0.01 -0.02 -0.04 1.89 1.88 2abyA12 ILE 99 HG12 0.11 0.03 -0.28 -0.04 1.49 1.31 2abyA12 ILE 99 HG13 0.11 -0.07 0.14 -0.04 1.21 1.35 2abyA12 ILE 99 HG23 -0.03 0.02 0.04 -0.04 0.93 0.91 2abyA12 ILE 99 HD13 0.28 0.04 0.04 -0.04 0.88 1.19 2abyA12 LYS 100 H 0.05 0.18 0.17 -0.55 8.42 8.26 2abyA12 LYS 100 HA 0.03 0.22 0.90 -0.75 4.32 4.71 2abyA12 LYS 100 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.79 2abyA12 LYS 100 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2abyA12 LYS 100 HG2 -0.01 0.10 -0.41 -0.04 1.46 1.10 2abyA12 LYS 100 HG3 -0.02 0.05 -0.19 -0.04 1.46 1.27 2abyA12 LYS 100 HD2 -0.04 0.04 -0.09 -0.04 1.69 1.56 2abyA12 LYS 100 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2abyA12 LYS 100 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.88 2abyA12 LYS 100 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.90 2abyA12 ASP 101 H 0.04 0.19 0.04 -0.55 8.40 8.12 2abyA12 ASP 101 HA 0.07 0.19 0.91 -0.75 4.63 5.05 2abyA12 ASP 101 HB2 0.06 0.02 -0.04 -0.04 2.71 2.72 2abyA12 ASP 101 HB3 0.05 -0.01 0.16 -0.04 2.70 2.86 2abyA12 ARG 102 H 0.07 0.19 -0.06 -0.55 8.46 8.10 2abyA12 ARG 102 HA 0.04 0.11 0.50 -0.75 4.34 4.23 2abyA12 ARG 102 HB2 0.06 -0.02 0.06 -0.04 1.90 1.96 2abyA12 ARG 102 HB3 0.03 -0.05 0.00 -0.04 1.80 1.74 2abyA12 ARG 102 HG2 0.02 -0.01 0.03 -0.04 1.67 1.66 2abyA12 ARG 102 HG3 0.02 0.13 0.03 -0.04 1.67 1.81 2abyA12 ARG 102 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 2abyA12 ARG 102 HD3 0.03 0.03 0.05 -0.04 3.22 3.29 2abyA12 PRO 103 HA 0.05 0.00 0.44 -0.51 4.44 4.42 2abyA12 PRO 103 HB2 0.04 0.08 -0.04 -0.04 2.28 2.32 2abyA12 PRO 103 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2abyA12 PRO 103 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2abyA12 PRO 103 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2abyA12 PRO 103 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2abyA12 PRO 103 HD3 0.03 0.21 0.25 -0.04 3.65 4.10 2abyA12 VAL 104 H 0.08 0.05 0.16 -0.55 8.24 7.98 2abyA12 VAL 104 HA 0.07 0.32 0.56 -0.75 4.13 4.33 2abyA12 VAL 104 HB 0.17 -0.01 0.04 -0.04 2.12 2.28 2abyA12 VAL 104 HG13 0.14 -0.02 -0.02 -0.04 0.97 1.02 2abyA12 VAL 104 HG23 0.15 -0.01 -0.27 -0.04 0.95 0.78 2abyA12 LYS 105 H 0.11 0.49 0.50 -0.55 8.42 8.96 2abyA12 LYS 105 HA 0.05 0.13 0.77 -0.75 4.32 4.52 2abyA12 LYS 105 HB2 0.16 -0.06 0.08 -0.04 1.87 2.01 2abyA12 LYS 105 HB3 0.05 0.05 0.02 -0.04 1.79 1.88 2abyA12 LYS 105 HG2 0.06 0.14 -0.01 -0.04 1.46 1.60 2abyA12 LYS 105 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 2abyA12 LYS 105 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 2abyA12 LYS 105 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 2abyA12 LYS 105 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2abyA12 LYS 105 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 2abyA12 GLU 106 H 0.04 0.13 0.18 -0.55 8.60 8.40 2abyA12 GLU 106 HA 0.01 0.20 0.64 -0.75 4.29 4.38 2abyA12 GLU 106 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 2abyA12 GLU 106 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 2abyA12 GLU 106 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2abyA12 GLU 106 HG3 0.02 -0.01 0.12 -0.04 2.34 2.43 2abyA12 VAL 107 H -0.02 0.53 0.33 -0.55 8.24 8.53 2abyA12 VAL 107 HA -0.22 0.13 0.86 -0.75 4.13 4.16 2abyA12 VAL 107 HB -0.02 -0.01 -0.15 -0.04 2.12 1.90 2abyA12 VAL 107 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.59 2abyA12 VAL 107 HG23 -0.27 0.01 -0.24 -0.04 0.95 0.40 2abyA12 HIS 108 H -0.65 0.14 0.11 -0.55 8.41 7.47 2abyA12 HIS 108 HA -0.07 0.23 0.91 -0.75 4.63 4.95 2abyA12 HIS 108 HB2 -0.08 -0.01 0.10 -0.04 3.26 3.23 2abyA12 HIS 108 HB3 -0.07 0.05 -0.06 -0.04 3.20 3.08 2abyA12 HIS 108 HD2 -0.10 0.14 -0.33 -0.04 6.97 6.64 2abyA12 HIS 108 HE1 -0.09 0.03 -0.04 -0.04 7.75 7.61 2abyA12 GLU 109 H 0.04 0.15 0.13 -0.55 8.60 8.37 2abyA12 GLU 109 HA -0.13 0.08 0.60 -0.75 4.29 4.09 2abyA12 GLU 109 HB2 -0.06 0.01 0.14 -0.04 2.09 2.14 2abyA12 GLU 109 HB3 -0.10 0.03 0.06 -0.04 1.99 1.94 2abyA12 GLU 109 HG2 -0.07 0.01 0.00 -0.04 2.34 2.24 2abyA12 GLU 109 HG3 -0.05 -0.01 0.14 -0.04 2.34 2.38 2abyA12 GLU 110 H -0.32 0.29 0.26 -0.55 8.60 8.29 2abyA12 GLU 110 HA -0.36 0.08 0.29 -0.75 4.29 3.54 2abyA12 GLU 110 HB2 0.04 0.03 -0.67 -0.04 2.09 1.45 2abyA12 GLU 110 HB3 -0.08 -0.07 -0.08 -0.04 1.99 1.72 2abyA12 GLU 110 HG2 0.05 -0.05 0.06 -0.04 2.34 2.35 2abyA12 GLU 110 HG3 -0.01 0.04 0.19 -0.04 2.34 2.52 2abyA12 TYR 111 H 0.00 0.20 0.01 -0.55 8.29 7.95 2abyA12 TYR 111 HA -0.16 0.18 0.89 -0.75 4.56 4.72 2abyA12 TYR 111 HB2 -0.07 0.01 0.20 -0.04 3.06 3.15 2abyA12 TYR 111 HB3 -0.10 0.09 0.06 -0.04 2.98 2.99 2abyA12 TYR 111 HD2 -0.10 0.03 -0.02 -0.04 7.15 7.02 2abyA12 TYR 111 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 2abyA12 ASP 112 H -0.17 0.05 -0.14 -0.55 8.40 7.59 2abyA12 ASP 112 HA -0.10 0.25 0.94 -0.75 4.63 4.97 2abyA12 ASP 112 HB2 -0.23 -0.09 0.01 -0.04 2.71 2.36 2abyA12 ASP 112 HB3 -0.20 0.03 -0.08 -0.04 2.70 2.41 2abyA12 LEU 113 H -0.26 -0.03 0.04 -0.55 8.37 7.58 2abyA12 LEU 113 HA -0.37 0.13 0.29 -0.75 4.35 3.64 2abyA12 LEU 113 HB2 -0.11 -0.05 -0.02 -0.04 1.64 1.42 2abyA12 LEU 113 HB3 -0.10 -0.07 0.12 -0.04 1.64 1.55 2abyA12 LEU 113 HG -0.37 -0.02 0.04 -0.04 1.64 1.25 2abyA12 LEU 113 HD13 -0.46 0.02 -0.06 -0.04 0.93 0.39 2abyA12 LEU 113 HD23 -0.61 0.02 -0.07 -0.04 0.89 0.19 2abyA12 TRP 114 H -0.06 0.06 0.08 -0.55 7.97 7.50 2abyA12 TRP 114 HA 0.02 0.21 0.35 -0.75 4.62 4.44 2abyA12 TRP 114 HB2 0.09 -0.17 0.09 -0.04 3.23 3.20 2abyA12 TRP 114 HB3 0.06 0.04 -0.05 -0.04 3.23 3.25 2abyA12 TRP 114 HD1 0.13 -0.06 -0.03 -0.04 7.22 7.22 2abyA12 TRP 114 HE1 0.10 0.06 -0.13 -0.04 10.20 10.19 2abyA12 TRP 114 HE3 0.02 0.05 -0.00 -0.04 7.59 7.62 2abyA12 TRP 114 HZ2 0.04 -0.02 -0.04 -0.04 7.44 7.38 2abyA12 TRP 114 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.10 2abyA12 TRP 114 HH2 0.02 0.03 -0.04 -0.04 7.19 7.15 2abyA12 GLU 115 H 0.17 -0.06 -0.22 -0.55 8.60 7.95 2abyA12 GLU 115 HA -0.05 -0.05 0.21 -0.75 4.29 3.65 2abyA12 GLU 115 HB2 -0.04 0.25 -0.41 -0.04 2.09 1.85 2abyA12 GLU 115 HB3 -0.25 0.02 0.13 -0.04 1.99 1.85 2abyA12 GLU 115 HG2 -0.37 -0.07 -0.05 -0.04 2.34 1.81 2abyA12 GLU 115 HG3 -0.19 -0.04 -0.22 -0.04 2.34 1.85 2abyA12 ASP 116 H 0.26 -0.20 -0.15 -0.55 8.40 7.76 2abyA12 ASP 116 HA 0.20 0.11 0.37 -0.75 4.63 4.56 2abyA12 ASP 116 HB2 0.14 0.10 -0.53 -0.04 2.71 2.38 2abyA12 ASP 116 HB3 0.09 -0.02 -0.07 -0.04 2.70 2.66 2abyA12 PRO 117 HA 0.11 0.22 0.50 -0.51 4.44 4.76 2abyA12 PRO 117 HB2 0.11 0.11 0.04 -0.04 2.28 2.50 2abyA12 PRO 117 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 2abyA12 PRO 117 HG2 0.27 -0.16 0.11 -0.04 2.03 2.20 2abyA12 PRO 117 HG3 -0.08 0.15 0.03 -0.04 2.03 2.10 2abyA12 PRO 117 HD2 0.27 -0.13 -0.06 -0.04 3.68 3.71 2abyA12 PRO 117 HD3 0.08 0.30 0.01 -0.04 3.65 4.01 2abyA12 ILE 118 H 0.25 0.05 -0.03 -0.55 8.25 7.97 2abyA12 ILE 118 HA 0.13 0.20 0.28 -0.75 4.18 4.03 2abyA12 ILE 118 HB 0.21 0.07 -0.10 -0.04 1.89 2.03 2abyA12 ILE 118 HG12 0.35 0.06 -0.07 -0.04 1.49 1.79 2abyA12 ILE 118 HG13 0.34 -0.04 0.04 -0.04 1.21 1.51 2abyA12 ILE 118 HG23 0.20 0.08 -0.34 -0.04 0.93 0.82 2abyA12 ILE 118 HD13 0.32 -0.09 -0.18 -0.04 0.88 0.89 2abyA12 TRP 119 H 0.33 -0.16 -0.69 -0.55 7.97 6.91 2abyA12 TRP 119 HA -0.04 0.11 0.34 -0.75 4.62 4.28 2abyA12 TRP 119 HB2 0.04 -0.26 -0.12 -0.04 3.23 2.85 2abyA12 TRP 119 HB3 0.02 0.15 -0.16 -0.04 3.23 3.20 2abyA12 TRP 119 HD1 0.00 0.04 -0.17 -0.04 7.22 7.05 2abyA12 TRP 119 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.08 2abyA12 TRP 119 HE3 -0.02 -0.07 -0.09 -0.04 7.59 7.37 2abyA12 TRP 119 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.34 2abyA12 TRP 119 HZ3 -0.01 -0.02 -0.07 -0.04 7.13 6.99 2abyA12 TRP 119 HH2 0.07 -0.02 -0.05 -0.04 7.19 7.15 2abyA12 GLN 120 H 0.12 0.18 -0.37 -0.55 8.47 7.85 2abyA12 GLN 120 HA -0.26 0.14 0.70 -0.75 4.36 4.18 2abyA12 GLN 120 HB2 0.07 -0.01 0.04 -0.04 2.15 2.21 2abyA12 GLN 120 HB3 0.09 0.04 0.22 -0.04 2.02 2.33 2abyA12 GLN 120 HG2 0.19 -0.01 -0.17 -0.04 2.40 2.37 2abyA12 GLN 120 HG3 0.06 -0.01 -0.04 -0.04 2.39 2.36 2abyA12 GLN 120 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.97 2abyA12 GLN 120 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.68 2abyA12 TYR 121 H 0.09 0.35 0.18 -0.55 8.29 8.36 2abyA12 TYR 121 HA -0.04 0.10 0.45 -0.75 4.56 4.31 2abyA12 TYR 121 HB2 -0.02 -0.03 -0.17 -0.04 3.06 2.81 2abyA12 TYR 121 HB3 -0.01 -0.08 0.02 -0.04 2.98 2.86 2abyA12 TYR 121 HD2 -0.06 -0.12 -0.06 -0.04 7.15 6.88 2abyA12 TYR 121 HE2 -0.07 -0.04 0.01 -0.04 6.85 6.70 2abyA12 ILE 122 H 0.20 0.14 0.07 -0.55 8.25 8.11 2abyA12 ILE 122 HA 0.17 0.07 0.24 -0.75 4.18 3.90 2abyA12 ILE 122 HB 0.28 0.05 0.14 -0.04 1.89 2.32 2abyA12 ILE 122 HG12 0.08 -0.04 0.09 -0.04 1.49 1.57 2abyA12 ILE 122 HG13 0.10 0.03 0.04 -0.04 1.21 1.34 2abyA12 ILE 122 HG23 -0.28 -0.05 0.15 -0.04 0.93 0.71 2abyA12 ILE 122 HD13 0.06 0.01 0.05 -0.04 0.88 0.96