============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 14 1.040 -3.334 0.011 -13.314 -99.200 -91.000 TRP6 14 1.020 -3.737 -2.001 -12.116 -99.200 -91.000 PHE 15 1.000 -0.070 -6.409 -12.994 -99.200 -91.000 PHE 16 1.000 6.484 -0.006 -13.009 -99.200 -91.000 PHE 38 1.000 -3.019 4.552 -5.376 -99.200 -91.000 PHE 50 1.000 0.186 -8.869 -7.364 -99.200 -91.000 HIS 66 0.900 5.572 1.033 1.109 -99.200 -91.000 TYR 67 0.840 -3.175 2.153 1.772 -99.200 -91.000 TYR 77 0.840 -5.575 -10.020 -6.785 -99.200 -91.000 TYR 78 0.840 -8.812 -8.820 2.659 -99.200 -91.000 PHE 85 1.000 -12.804 -3.725 -5.266 -99.200 -91.000 HIS 94 0.900 -14.915 1.072 -5.291 -99.200 -91.000 TYR 95 0.840 -9.262 1.248 -3.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blkA12 GLY 1 HA2 0.00 -0.06 0.20 -0.51 4.01 3.65 1blkA12 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1blkA12 SER 2 H 0.00 0.23 0.16 -0.55 8.46 8.31 1blkA12 SER 2 HA 0.00 0.09 0.34 -0.75 4.49 4.17 1blkA12 SER 2 HB2 0.00 0.16 -0.23 -0.04 3.95 3.84 1blkA12 SER 2 HB3 0.00 -0.00 -0.12 -0.04 3.93 3.77 1blkA12 VAL 3 H 0.00 0.10 -0.02 -0.55 8.24 7.78 1blkA12 VAL 3 HA 0.00 0.14 0.66 -0.75 4.13 4.18 1blkA12 VAL 3 HB 0.00 0.06 0.09 -0.04 2.12 2.23 1blkA12 VAL 3 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1blkA12 VAL 3 HG23 0.00 0.03 -0.02 -0.04 0.95 0.93 1blkA12 ALA 4 H -0.00 0.26 0.13 -0.55 8.40 8.24 1blkA12 ALA 4 HA -0.00 0.08 0.44 -0.75 4.34 4.10 1blkA12 ALA 4 HB3 -0.00 0.06 -0.11 -0.04 1.41 1.32 1blkA12 PRO 5 HA -0.00 0.07 0.44 -0.51 4.44 4.43 1blkA12 PRO 5 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 1blkA12 PRO 5 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1blkA12 PRO 5 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 1blkA12 PRO 5 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1blkA12 PRO 5 HD2 -0.01 0.17 0.23 -0.04 3.68 4.03 1blkA12 PRO 5 HD3 -0.00 0.12 0.17 -0.04 3.65 3.89 1blkA12 VAL 6 H -0.01 0.12 0.03 -0.55 8.24 7.84 1blkA12 VAL 6 HA 0.00 0.07 0.67 -0.75 4.13 4.11 1blkA12 VAL 6 HB -0.01 0.03 0.06 -0.04 2.12 2.16 1blkA12 VAL 6 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.71 1blkA12 VAL 6 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 1blkA12 GLU 7 H 0.00 0.09 0.09 -0.55 8.60 8.24 1blkA12 GLU 7 HA -0.00 0.18 0.45 -0.75 4.29 4.16 1blkA12 GLU 7 HB2 0.01 -0.13 0.22 -0.04 2.09 2.15 1blkA12 GLU 7 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1blkA12 GLU 7 HG2 0.00 0.05 -0.03 -0.04 2.34 2.33 1blkA12 GLU 7 HG3 0.00 0.09 0.03 -0.04 2.34 2.43 1blkA12 THR 8 H 0.01 0.05 0.08 -0.55 8.28 7.88 1blkA12 THR 8 HA 0.02 -0.00 0.37 -0.75 4.39 4.02 1blkA12 THR 8 HB 0.00 0.16 -0.11 -0.04 4.32 4.34 1blkA12 THR 8 HG23 0.09 0.01 0.00 -0.04 1.22 1.28 1blkA12 LEU 9 H -0.01 -0.04 -0.06 -0.55 8.37 7.71 1blkA12 LEU 9 HA -0.01 0.18 0.43 -0.75 4.35 4.19 1blkA12 LEU 9 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1blkA12 LEU 9 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.53 1blkA12 LEU 9 HG -0.00 -0.21 0.11 -0.04 1.64 1.50 1blkA12 LEU 9 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.88 1blkA12 LEU 9 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1blkA12 GLU 10 H -0.01 0.10 0.09 -0.55 8.60 8.23 1blkA12 GLU 10 HA 0.00 -0.05 0.41 -0.75 4.29 3.89 1blkA12 GLU 10 HB2 -0.04 0.04 -0.39 -0.04 2.09 1.65 1blkA12 GLU 10 HB3 -0.09 -0.01 0.16 -0.04 1.99 2.01 1blkA12 GLU 10 HG2 0.12 -0.02 -0.02 -0.04 2.34 2.39 1blkA12 GLU 10 HG3 0.18 0.00 0.02 -0.04 2.34 2.51 1blkA12 VAL 11 H -0.05 0.11 0.04 -0.55 8.24 7.79 1blkA12 VAL 11 HA -0.30 0.09 0.62 -0.75 4.13 3.79 1blkA12 VAL 11 HB -0.08 -0.02 0.18 -0.04 2.12 2.17 1blkA12 VAL 11 HG13 -0.02 0.06 -0.31 -0.04 0.97 0.66 1blkA12 VAL 11 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 1blkA12 GLU 12 H -0.06 0.13 -0.01 -0.55 8.60 8.11 1blkA12 GLU 12 HA 0.07 0.17 0.63 -0.75 4.29 4.41 1blkA12 GLU 12 HB2 0.25 -0.04 0.16 -0.04 2.09 2.41 1blkA12 GLU 12 HB3 0.15 0.14 0.14 -0.04 1.99 2.38 1blkA12 GLU 12 HG2 0.06 -0.12 -0.01 -0.04 2.34 2.23 1blkA12 GLU 12 HG3 0.09 0.02 0.04 -0.04 2.34 2.45 1blkA12 LYS 13 H 0.09 0.57 -0.02 -0.55 8.42 8.51 1blkA12 LYS 13 HA 0.18 -0.02 0.15 -0.75 4.32 3.88 1blkA12 LYS 13 HB2 0.08 0.18 -0.22 -0.04 1.87 1.87 1blkA12 LYS 13 HB3 0.00 0.05 0.07 -0.04 1.79 1.88 1blkA12 LYS 13 HG2 0.08 -0.06 -0.03 -0.04 1.46 1.41 1blkA12 LYS 13 HG3 0.02 0.01 -0.09 -0.04 1.46 1.36 1blkA12 LYS 13 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.67 1blkA12 LYS 13 HD3 0.26 0.03 0.06 -0.04 1.68 1.99 1blkA12 LYS 13 HE2 0.08 -0.03 -0.05 -0.04 2.99 2.95 1blkA12 LYS 13 HE3 0.28 -0.03 -0.01 -0.04 2.99 3.19 1blkA12 TRP 14 H 0.09 -0.10 -0.57 -0.55 7.97 6.84 1blkA12 TRP 14 HA 0.08 0.33 0.65 -0.75 4.62 4.92 1blkA12 TRP 14 HB2 0.04 -0.02 -0.08 -0.04 3.23 3.13 1blkA12 TRP 14 HB3 0.03 0.23 -0.23 -0.04 3.23 3.21 1blkA12 TRP 14 HD1 0.01 0.18 -0.10 -0.04 7.22 7.27 1blkA12 TRP 14 HE1 -0.02 -0.02 -0.08 -0.04 10.20 10.03 1blkA12 TRP 14 HE3 0.10 -0.02 -0.54 -0.04 7.59 7.09 1blkA12 TRP 14 HZ2 -0.13 -0.07 -0.05 -0.04 7.44 7.14 1blkA12 TRP 14 HZ3 -0.08 -0.01 -0.16 -0.04 7.13 6.84 1blkA12 TRP 14 HH2 -0.30 -0.20 -0.33 -0.04 7.19 6.32 1blkA12 PHE 15 H -0.73 0.01 -0.08 -0.55 8.34 6.99 1blkA12 PHE 15 HA -0.20 0.16 0.72 -0.75 4.62 4.55 1blkA12 PHE 15 HB2 -2.25 -0.06 0.06 -0.04 3.15 0.86 1blkA12 PHE 15 HB3 -0.90 0.07 0.25 -0.04 3.06 2.44 1blkA12 PHE 15 HD2 -0.31 0.07 0.05 -0.04 7.28 7.05 1blkA12 PHE 15 HE2 -0.23 -0.01 -0.03 -0.04 7.38 7.07 1blkA12 PHE 15 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 1blkA12 PHE 16 H 0.15 0.18 0.16 -0.55 8.34 8.28 1blkA12 PHE 16 HA -0.23 0.13 0.72 -0.75 4.62 4.48 1blkA12 PHE 16 HB2 0.01 -0.03 -0.07 -0.04 3.15 3.02 1blkA12 PHE 16 HB3 -0.03 0.03 -0.12 -0.04 3.06 2.89 1blkA12 PHE 16 HD2 -0.04 -0.06 -0.21 -0.04 7.28 6.93 1blkA12 PHE 16 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.26 1blkA12 PHE 16 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1blkA12 ARG 17 H -0.50 0.06 0.09 -0.55 8.46 7.56 1blkA12 ARG 17 HA -0.22 0.20 0.39 -0.75 4.34 3.96 1blkA12 ARG 17 HB2 -0.29 -0.00 0.10 -0.04 1.90 1.67 1blkA12 ARG 17 HB3 -0.14 -0.11 0.15 -0.04 1.80 1.66 1blkA12 ARG 17 HG2 -0.20 0.04 0.02 -0.04 1.67 1.49 1blkA12 ARG 17 HG3 -0.34 0.05 -0.00 -0.04 1.67 1.34 1blkA12 ARG 17 HD2 -0.12 -0.01 0.02 -0.04 3.22 3.07 1blkA12 ARG 17 HD3 -0.14 0.04 0.00 -0.04 3.22 3.08 1blkA12 THR 18 H -0.06 0.18 0.08 -0.55 8.28 7.93 1blkA12 THR 18 HA 0.02 0.16 0.92 -0.75 4.39 4.74 1blkA12 THR 18 HB -0.03 0.29 0.14 -0.04 4.32 4.68 1blkA12 THR 18 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 1blkA12 ILE 19 H 0.07 0.36 -0.44 -0.55 8.25 7.70 1blkA12 ILE 19 HA 0.04 0.12 0.65 -0.75 4.18 4.23 1blkA12 ILE 19 HB 0.22 -0.01 -0.03 -0.04 1.89 2.03 1blkA12 ILE 19 HG12 0.09 -0.17 0.08 -0.04 1.49 1.45 1blkA12 ILE 19 HG13 0.11 0.04 0.02 -0.04 1.21 1.34 1blkA12 ILE 19 HG23 0.15 0.03 -0.11 -0.04 0.93 0.96 1blkA12 ILE 19 HD13 0.25 0.01 -0.17 -0.04 0.88 0.94 1blkA12 SER 20 H 0.04 0.11 0.12 -0.55 8.46 8.19 1blkA12 SER 20 HA 0.02 0.17 0.44 -0.75 4.49 4.37 1blkA12 SER 20 HB2 0.02 0.11 0.15 -0.04 3.95 4.18 1blkA12 SER 20 HB3 0.03 -0.12 0.00 -0.04 3.93 3.80 1blkA12 ARG 21 H 0.02 0.21 0.15 -0.55 8.46 8.29 1blkA12 ARG 21 HA 0.08 0.17 0.26 -0.75 4.34 4.09 1blkA12 ARG 21 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 1blkA12 ARG 21 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 1blkA12 ARG 21 HG2 0.01 0.03 -0.08 -0.04 1.67 1.59 1blkA12 ARG 21 HG3 0.10 0.01 0.01 -0.04 1.67 1.75 1blkA12 ARG 21 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.02 1blkA12 ARG 21 HD3 -0.09 -0.01 0.00 -0.04 3.22 3.09 1blkA12 LYS 22 H 0.02 0.11 -0.03 -0.55 8.42 7.97 1blkA12 LYS 22 HA 0.03 0.13 0.33 -0.75 4.32 4.05 1blkA12 LYS 22 HB2 0.01 0.08 0.04 -0.04 1.87 1.97 1blkA12 LYS 22 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1blkA12 LYS 22 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 1blkA12 LYS 22 HG3 0.01 -0.18 0.03 -0.04 1.46 1.28 1blkA12 LYS 22 HD2 0.02 -0.14 -0.22 -0.04 1.69 1.31 1blkA12 LYS 22 HD3 0.01 0.07 -0.41 -0.04 1.68 1.31 1blkA12 LYS 22 HE2 0.01 0.06 -0.07 -0.04 2.99 2.95 1blkA12 LYS 22 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1blkA12 ASP 23 H 0.03 0.04 -1.11 -0.55 8.40 6.82 1blkA12 ASP 23 HA 0.02 0.20 0.39 -0.75 4.63 4.49 1blkA12 ASP 23 HB2 0.05 0.03 0.08 -0.04 2.71 2.84 1blkA12 ASP 23 HB3 0.06 0.06 -0.07 -0.04 2.70 2.71 1blkA12 ALA 24 H 0.05 0.54 -0.02 -0.55 8.40 8.43 1blkA12 ALA 24 HA -0.03 0.04 0.32 -0.75 4.34 3.91 1blkA12 ALA 24 HB3 0.04 0.05 -0.00 -0.04 1.41 1.46 1blkA12 GLU 25 H 0.02 0.37 -0.46 -0.55 8.60 7.98 1blkA12 GLU 25 HA -0.05 0.00 0.31 -0.75 4.29 3.79 1blkA12 GLU 25 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 1blkA12 GLU 25 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.91 1blkA12 GLU 25 HG2 -0.05 -0.06 0.00 -0.04 2.34 2.19 1blkA12 GLU 25 HG3 0.05 0.06 0.01 -0.04 2.34 2.43 1blkA12 ARG 26 H -0.00 0.30 -0.49 -0.55 8.46 7.71 1blkA12 ARG 26 HA -0.01 0.03 0.23 -0.75 4.34 3.84 1blkA12 ARG 26 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.89 1blkA12 ARG 26 HB3 0.00 0.20 0.25 -0.04 1.80 2.21 1blkA12 ARG 26 HG2 -0.01 0.07 -0.08 -0.04 1.67 1.62 1blkA12 ARG 26 HG3 0.00 -0.06 -0.17 -0.04 1.67 1.41 1blkA12 ARG 26 HD2 0.01 -0.04 0.03 -0.04 3.22 3.19 1blkA12 ARG 26 HD3 0.02 -0.14 0.06 -0.04 3.22 3.12 1blkA12 GLN 27 H -0.04 0.26 -0.53 -0.55 8.47 7.62 1blkA12 GLN 27 HA -0.04 0.08 0.45 -0.75 4.36 4.09 1blkA12 GLN 27 HB2 -0.12 0.10 0.09 -0.04 2.15 2.18 1blkA12 GLN 27 HB3 -0.11 -0.02 -0.05 -0.04 2.02 1.80 1blkA12 GLN 27 HG2 -0.05 -0.02 -0.07 -0.04 2.40 2.23 1blkA12 GLN 27 HG3 -0.07 0.08 -0.02 -0.04 2.39 2.34 1blkA12 GLN 27 HE21 0.05 -0.02 -0.10 -0.04 6.97 6.86 1blkA12 GLN 27 HE22 0.04 -0.05 -0.07 -0.04 7.69 7.58 1blkA12 LEU 28 H -0.06 0.29 -0.02 -0.55 8.37 8.04 1blkA12 LEU 28 HA -0.03 0.06 0.39 -0.75 4.35 4.02 1blkA12 LEU 28 HB2 -0.06 -0.04 -0.06 -0.04 1.64 1.44 1blkA12 LEU 28 HB3 -0.04 -0.00 -0.09 -0.04 1.64 1.46 1blkA12 LEU 28 HG -0.07 0.05 -0.03 -0.04 1.64 1.54 1blkA12 LEU 28 HD13 -0.09 -0.05 -0.32 -0.04 0.93 0.42 1blkA12 LEU 28 HD23 -0.00 0.01 -0.39 -0.04 0.89 0.47 1blkA12 LEU 29 H -0.03 0.51 -0.23 -0.55 8.37 8.07 1blkA12 LEU 29 HA -0.02 0.02 0.24 -0.75 4.35 3.83 1blkA12 LEU 29 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.65 1blkA12 LEU 29 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1blkA12 LEU 29 HG -0.04 -0.08 -0.09 -0.04 1.64 1.39 1blkA12 LEU 29 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.67 1blkA12 LEU 29 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 1blkA12 ALA 30 H -0.02 0.17 -0.86 -0.55 8.40 7.14 1blkA12 ALA 30 HA -0.01 0.05 0.51 -0.75 4.34 4.14 1blkA12 ALA 30 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.51 1blkA12 PRO 31 HA -0.00 0.13 0.33 -0.51 4.44 4.39 1blkA12 PRO 31 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.23 1blkA12 PRO 31 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1blkA12 PRO 31 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 1blkA12 PRO 31 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1blkA12 PRO 31 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 1blkA12 PRO 31 HD3 -0.00 0.22 0.25 -0.04 3.65 4.07 1blkA12 MET 32 H -0.00 0.04 -0.54 -0.55 8.47 7.43 1blkA12 MET 32 HA 0.00 0.07 0.49 -0.75 4.52 4.32 1blkA12 MET 32 HB2 -0.00 0.02 0.02 -0.04 2.15 2.15 1blkA12 MET 32 HB3 0.00 0.03 -0.04 -0.04 2.03 1.97 1blkA12 MET 32 HG2 0.00 -0.00 0.01 -0.04 2.63 2.60 1blkA12 MET 32 HG3 0.00 -0.05 -0.03 -0.04 2.56 2.44 1blkA12 MET 32 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1blkA12 ASN 33 H -0.00 0.43 -0.22 -0.55 8.53 8.19 1blkA12 ASN 33 HA 0.01 0.03 0.79 -0.75 4.76 4.83 1blkA12 ASN 33 HB2 -0.00 0.01 0.07 -0.04 2.88 2.92 1blkA12 ASN 33 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 1blkA12 ASN 33 HD21 0.01 -0.08 0.12 -0.04 7.03 7.04 1blkA12 ASN 33 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1blkA12 LYS 34 H 0.01 0.11 0.13 -0.55 8.42 8.12 1blkA12 LYS 34 HA 0.00 0.24 0.82 -0.75 4.32 4.62 1blkA12 LYS 34 HB2 0.01 -0.10 0.16 -0.04 1.87 1.89 1blkA12 LYS 34 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 1blkA12 LYS 34 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 1blkA12 LYS 34 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1blkA12 LYS 34 HD2 0.02 0.14 -0.21 -0.04 1.69 1.59 1blkA12 LYS 34 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1blkA12 LYS 34 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 1blkA12 LYS 34 HE3 0.02 0.16 -0.02 -0.04 2.99 3.11 1blkA12 ALA 35 H 0.01 0.09 0.13 -0.55 8.40 8.09 1blkA12 ALA 35 HA 0.04 0.07 0.48 -0.75 4.34 4.17 1blkA12 ALA 35 HB3 0.03 -0.02 0.15 -0.04 1.41 1.54 1blkA12 GLY 36 H 0.16 0.06 0.14 -0.55 8.43 8.24 1blkA12 GLY 36 HA2 0.24 0.21 0.28 -0.51 4.01 4.23 1blkA12 GLY 36 HA3 0.07 0.13 0.89 -0.51 4.01 4.59 1blkA12 SER 37 H 0.09 0.49 0.02 -0.55 8.46 8.51 1blkA12 SER 37 HA 0.10 -0.04 0.53 -0.75 4.49 4.34 1blkA12 SER 37 HB2 0.04 -0.04 0.16 -0.04 3.95 4.06 1blkA12 SER 37 HB3 0.04 0.22 0.34 -0.04 3.93 4.49 1blkA12 PHE 38 H 0.20 0.16 0.28 -0.55 8.34 8.44 1blkA12 PHE 38 HA -0.01 0.40 1.04 -0.75 4.62 5.30 1blkA12 PHE 38 HB2 0.01 -0.01 0.02 -0.04 3.15 3.12 1blkA12 PHE 38 HB3 0.04 -0.08 0.03 -0.04 3.06 3.01 1blkA12 PHE 38 HD2 -0.04 -0.07 -0.50 -0.04 7.28 6.63 1blkA12 PHE 38 HE2 -0.15 -0.00 -0.15 -0.04 7.38 7.03 1blkA12 PHE 38 HZ -0.15 0.07 -0.08 -0.04 7.32 7.11 1blkA12 LEU 39 H 0.16 0.35 0.33 -0.55 8.37 8.65 1blkA12 LEU 39 HA 0.20 0.21 0.63 -0.75 4.35 4.63 1blkA12 LEU 39 HB2 0.05 -0.11 -0.05 -0.04 1.64 1.48 1blkA12 LEU 39 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1blkA12 LEU 39 HG -0.04 -0.04 -0.58 -0.04 1.64 0.94 1blkA12 LEU 39 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.72 1blkA12 LEU 39 HD23 -0.36 0.01 -0.13 -0.04 0.89 0.37 1blkA12 ILE 40 H 0.29 0.31 0.30 -0.55 8.25 8.60 1blkA12 ILE 40 HA 0.23 0.37 1.38 -0.75 4.18 5.41 1blkA12 ILE 40 HB 0.48 -0.02 -0.01 -0.04 1.89 2.30 1blkA12 ILE 40 HG12 0.12 -0.05 -0.04 -0.04 1.49 1.48 1blkA12 ILE 40 HG13 0.22 0.17 -0.03 -0.04 1.21 1.53 1blkA12 ILE 40 HG23 0.33 -0.04 0.11 -0.04 0.93 1.29 1blkA12 ILE 40 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.84 1blkA12 ARG 41 H 0.20 0.14 0.03 -0.55 8.46 8.27 1blkA12 ARG 41 HA 0.18 0.47 0.66 -0.75 4.34 4.89 1blkA12 ARG 41 HB2 0.12 0.01 0.14 -0.04 1.90 2.13 1blkA12 ARG 41 HB3 0.14 -0.09 -0.02 -0.04 1.80 1.79 1blkA12 ARG 41 HG2 0.12 -0.04 -0.12 -0.04 1.67 1.59 1blkA12 ARG 41 HG3 0.14 -0.10 -0.14 -0.04 1.67 1.53 1blkA12 ARG 41 HD2 0.06 0.12 -0.14 -0.04 3.22 3.22 1blkA12 ARG 41 HD3 0.06 -0.02 -0.14 -0.04 3.22 3.07 1blkA12 GLU 42 H 0.10 0.25 -0.03 -0.55 8.60 8.38 1blkA12 GLU 42 HA -0.16 0.18 0.87 -0.75 4.29 4.43 1blkA12 GLU 42 HB2 -0.57 0.12 0.00 -0.04 2.09 1.60 1blkA12 GLU 42 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 1blkA12 GLU 42 HG2 -0.03 -0.15 -0.11 -0.04 2.34 2.01 1blkA12 GLU 42 HG3 -0.09 -0.03 -0.44 -0.04 2.34 1.74 1blkA12 SER 43 H -0.21 0.40 0.03 -0.55 8.46 8.14 1blkA12 SER 43 HA -0.03 0.17 0.75 -0.75 4.49 4.63 1blkA12 SER 43 HB2 -0.04 0.07 -0.02 -0.04 3.95 3.92 1blkA12 SER 43 HB3 -0.06 -0.12 0.08 -0.04 3.93 3.79 1blkA12 GLU 44 H -0.03 0.21 0.15 -0.55 8.60 8.37 1blkA12 GLU 44 HA -0.05 0.14 0.41 -0.75 4.29 4.03 1blkA12 GLU 44 HB2 -0.03 0.03 0.22 -0.04 2.09 2.27 1blkA12 GLU 44 HB3 -0.03 0.03 0.14 -0.04 1.99 2.09 1blkA12 GLU 44 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 1blkA12 GLU 44 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1blkA12 SER 45 H -0.05 0.01 -0.96 -0.55 8.46 6.91 1blkA12 SER 45 HA -0.03 0.19 0.62 -0.75 4.49 4.52 1blkA12 SER 45 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 1blkA12 SER 45 HB3 -0.02 0.03 -0.25 -0.04 3.93 3.65 1blkA12 ASN 46 H -0.06 0.30 0.07 -0.55 8.53 8.30 1blkA12 ASN 46 HA -0.03 0.17 0.76 -0.75 4.76 4.91 1blkA12 ASN 46 HB2 -0.04 -0.20 0.19 -0.04 2.88 2.78 1blkA12 ASN 46 HB3 -0.04 0.03 0.09 -0.04 2.79 2.83 1blkA12 ASN 46 HD21 -0.10 0.04 -0.58 -0.04 7.03 6.36 1blkA12 ASN 46 HD22 -0.25 0.11 -0.06 -0.04 7.74 7.50 1blkA12 LYS 47 H -0.02 0.11 0.18 -0.55 8.42 8.15 1blkA12 LYS 47 HA -0.01 0.23 0.71 -0.75 4.32 4.50 1blkA12 LYS 47 HB2 0.01 0.08 0.00 -0.04 1.87 1.91 1blkA12 LYS 47 HB3 0.00 0.06 0.10 -0.04 1.79 1.90 1blkA12 LYS 47 HG2 0.00 -0.28 0.20 -0.04 1.46 1.34 1blkA12 LYS 47 HG3 0.01 0.09 0.08 -0.04 1.46 1.59 1blkA12 LYS 47 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 1blkA12 LYS 47 HD3 -0.00 0.02 0.11 -0.04 1.68 1.76 1blkA12 LYS 47 HE2 0.00 -0.01 0.09 -0.04 2.99 3.04 1blkA12 LYS 47 HE3 0.00 0.06 0.07 -0.04 2.99 3.07 1blkA12 GLY 48 H -0.00 -0.01 0.08 -0.55 8.43 7.95 1blkA12 GLY 48 HA2 0.00 0.22 0.43 -0.51 4.01 4.14 1blkA12 GLY 48 HA3 0.09 0.05 0.35 -0.51 4.01 4.00 1blkA12 ALA 49 H -0.09 0.01 -0.03 -0.55 8.40 7.73 1blkA12 ALA 49 HA 0.16 0.29 0.87 -0.75 4.34 4.90 1blkA12 ALA 49 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1blkA12 PHE 50 H 0.24 0.65 0.41 -0.55 8.34 9.08 1blkA12 PHE 50 HA 0.11 0.08 0.80 -0.75 4.62 4.85 1blkA12 PHE 50 HB2 0.18 -0.04 -0.04 -0.04 3.15 3.22 1blkA12 PHE 50 HB3 0.16 0.03 0.04 -0.04 3.06 3.25 1blkA12 PHE 50 HD2 0.26 0.09 -0.44 -0.04 7.28 7.15 1blkA12 PHE 50 HE2 0.27 0.01 -0.12 -0.04 7.38 7.50 1blkA12 PHE 50 HZ 0.27 -0.03 -0.08 -0.04 7.32 7.44 1blkA12 SER 51 H 0.34 0.66 0.31 -0.55 8.46 9.23 1blkA12 SER 51 HA 0.18 -0.03 0.67 -0.75 4.49 4.55 1blkA12 SER 51 HB2 0.15 0.01 -0.08 -0.04 3.95 3.99 1blkA12 SER 51 HB3 0.18 -0.02 -0.08 -0.04 3.93 3.97 1blkA12 LEU 52 H 0.15 0.24 0.08 -0.55 8.37 8.29 1blkA12 LEU 52 HA 0.12 0.40 1.18 -0.75 4.35 5.29 1blkA12 LEU 52 HB2 0.14 -0.08 -0.22 -0.04 1.64 1.44 1blkA12 LEU 52 HB3 0.15 -0.10 0.04 -0.04 1.64 1.68 1blkA12 LEU 52 HG -0.08 0.06 -0.18 -0.04 1.64 1.40 1blkA12 LEU 52 HD13 0.29 0.01 -0.06 -0.04 0.93 1.12 1blkA12 LEU 52 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 1blkA12 SER 53 H -0.02 0.57 0.39 -0.55 8.46 8.85 1blkA12 SER 53 HA -0.34 0.51 0.99 -0.75 4.49 4.90 1blkA12 SER 53 HB2 -0.09 -0.02 0.07 -0.04 3.95 3.88 1blkA12 SER 53 HB3 -0.19 -0.01 0.01 -0.04 3.93 3.70 1blkA12 VAL 54 H -0.31 0.05 0.31 -0.55 8.24 7.74 1blkA12 VAL 54 HA -0.34 0.46 0.92 -0.75 4.13 4.41 1blkA12 VAL 54 HB -0.31 -0.05 -0.16 -0.04 2.12 1.56 1blkA12 VAL 54 HG13 -0.03 0.06 -0.13 -0.04 0.97 0.82 1blkA12 VAL 54 HG23 -1.66 0.02 -0.39 -0.04 0.95 -1.12 1blkA12 LYS 55 H -0.04 0.25 0.11 -0.55 8.42 8.19 1blkA12 LYS 55 HA -0.07 0.15 0.62 -0.75 4.32 4.26 1blkA12 LYS 55 HB2 -0.02 0.13 -0.06 -0.04 1.87 1.87 1blkA12 LYS 55 HB3 -0.00 -0.19 0.03 -0.04 1.79 1.58 1blkA12 LYS 55 HG2 -0.00 -0.24 0.00 -0.04 1.46 1.17 1blkA12 LYS 55 HG3 -0.02 0.01 -0.33 -0.04 1.46 1.08 1blkA12 LYS 55 HD2 -0.02 0.55 -0.05 -0.04 1.69 2.13 1blkA12 LYS 55 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1blkA12 LYS 55 HE2 -0.03 -0.04 -0.25 -0.04 2.99 2.63 1blkA12 LYS 55 HE3 -0.04 0.33 -0.14 -0.04 2.99 3.11 1blkA12 ASP 56 H -0.07 0.30 0.22 -0.55 8.40 8.30 1blkA12 ASP 56 HA -0.01 0.09 0.75 -0.75 4.63 4.71 1blkA12 ASP 56 HB2 -0.04 -0.02 -0.09 -0.04 2.71 2.52 1blkA12 ASP 56 HB3 -0.05 0.20 -0.01 -0.04 2.70 2.80 1blkA12 ILE 57 H 0.00 0.21 0.21 -0.55 8.25 8.12 1blkA12 ILE 57 HA -0.01 0.05 1.04 -0.75 4.18 4.51 1blkA12 ILE 57 HB 0.01 0.01 0.19 -0.04 1.89 2.05 1blkA12 ILE 57 HG12 0.00 0.08 -0.06 -0.04 1.49 1.47 1blkA12 ILE 57 HG13 0.01 0.02 0.08 -0.04 1.21 1.28 1blkA12 ILE 57 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.86 1blkA12 ILE 57 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 1blkA12 THR 58 H -0.01 0.13 0.29 -0.55 8.28 8.15 1blkA12 THR 58 HA -0.00 0.28 0.87 -0.75 4.39 4.78 1blkA12 THR 58 HB -0.01 0.14 -0.09 -0.04 4.32 4.32 1blkA12 THR 58 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.15 1blkA12 THR 59 H -0.00 0.20 0.12 -0.55 8.28 8.05 1blkA12 THR 59 HA -0.00 0.15 0.53 -0.75 4.39 4.31 1blkA12 THR 59 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 1blkA12 THR 59 HG23 0.00 0.01 -0.00 -0.04 1.22 1.18 1blkA12 GLN 60 H -0.00 -0.10 -0.88 -0.55 8.47 6.93 1blkA12 GLN 60 HA -0.00 0.22 0.81 -0.75 4.36 4.63 1blkA12 GLN 60 HB2 -0.01 -0.12 0.04 -0.04 2.15 2.02 1blkA12 GLN 60 HB3 -0.00 0.09 -0.08 -0.04 2.02 1.99 1blkA12 GLN 60 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.37 1blkA12 GLN 60 HG3 -0.00 -0.04 -0.17 -0.04 2.39 2.14 1blkA12 GLN 60 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.87 1blkA12 GLN 60 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 1blkA12 GLY 61 H -0.01 -0.08 0.06 -0.55 8.43 7.85 1blkA12 GLY 61 HA2 -0.00 0.08 0.29 -0.51 4.01 3.87 1blkA12 GLY 61 HA3 -0.00 0.08 0.46 -0.51 4.01 4.03 1blkA12 GLU 62 H -0.01 0.02 0.20 -0.55 8.60 8.26 1blkA12 GLU 62 HA -0.01 -0.07 0.60 -0.75 4.29 4.06 1blkA12 GLU 62 HB2 -0.01 -0.07 -0.22 -0.04 2.09 1.75 1blkA12 GLU 62 HB3 -0.01 0.17 0.17 -0.04 1.99 2.28 1blkA12 GLU 62 HG2 -0.02 0.07 -0.05 -0.04 2.34 2.30 1blkA12 GLU 62 HG3 -0.01 -0.09 0.08 -0.04 2.34 2.28 1blkA12 VAL 63 H -0.02 0.75 0.41 -0.55 8.24 8.83 1blkA12 VAL 63 HA -0.03 0.17 0.86 -0.75 4.13 4.38 1blkA12 VAL 63 HB -0.02 -0.06 -0.17 -0.04 2.12 1.83 1blkA12 VAL 63 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 1blkA12 VAL 63 HG23 -0.03 0.03 0.08 -0.04 0.95 0.99 1blkA12 VAL 64 H -0.05 0.06 0.16 -0.55 8.24 7.85 1blkA12 VAL 64 HA -0.11 0.25 0.99 -0.75 4.13 4.50 1blkA12 VAL 64 HB -0.17 -0.00 0.12 -0.04 2.12 2.03 1blkA12 VAL 64 HG13 -0.24 0.09 0.06 -0.04 0.97 0.84 1blkA12 VAL 64 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.77 1blkA12 LYS 65 H -0.29 -0.00 0.39 -0.55 8.42 7.97 1blkA12 LYS 65 HA -0.21 0.12 0.56 -0.75 4.32 4.03 1blkA12 LYS 65 HB2 -0.22 -0.03 0.08 -0.04 1.87 1.65 1blkA12 LYS 65 HB3 -0.30 -0.01 -0.01 -0.04 1.79 1.44 1blkA12 LYS 65 HG2 -0.11 0.11 -0.24 -0.04 1.46 1.17 1blkA12 LYS 65 HG3 -0.06 0.02 -0.09 -0.04 1.46 1.29 1blkA12 LYS 65 HD2 -0.14 0.00 0.02 -0.04 1.69 1.52 1blkA12 LYS 65 HD3 -0.26 -0.14 0.15 -0.04 1.68 1.39 1blkA12 LYS 65 HE2 -0.07 0.10 0.09 -0.04 2.99 3.06 1blkA12 LYS 65 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.85 1blkA12 HIS 66 H -0.31 0.18 0.11 -0.55 8.41 7.85 1blkA12 HIS 66 HA -0.11 0.34 1.00 -0.75 4.63 5.11 1blkA12 HIS 66 HB2 -0.13 -0.04 0.09 -0.04 3.26 3.14 1blkA12 HIS 66 HB3 -0.08 0.04 0.05 -0.04 3.20 3.17 1blkA12 HIS 66 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1blkA12 HIS 66 HE1 -0.04 -0.04 -0.09 -0.04 7.75 7.54 1blkA12 TYR 67 H 0.06 0.44 0.26 -0.55 8.29 8.49 1blkA12 TYR 67 HA 0.01 0.21 0.78 -0.75 4.56 4.81 1blkA12 TYR 67 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 1blkA12 TYR 67 HB3 -0.01 -0.08 0.14 -0.04 2.98 2.99 1blkA12 TYR 67 HD2 -0.10 0.03 -0.06 -0.04 7.15 6.97 1blkA12 TYR 67 HE2 -0.09 0.03 -0.08 -0.04 6.85 6.67 1blkA12 LYS 68 H 0.19 0.20 0.13 -0.55 8.42 8.39 1blkA12 LYS 68 HA 0.12 0.13 0.83 -0.75 4.32 4.65 1blkA12 LYS 68 HB2 0.04 0.02 0.01 -0.04 1.87 1.90 1blkA12 LYS 68 HB3 0.06 0.13 -0.13 -0.04 1.79 1.80 1blkA12 LYS 68 HG2 0.03 0.03 0.23 -0.04 1.46 1.71 1blkA12 LYS 68 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1blkA12 LYS 68 HD2 0.05 0.10 -0.34 -0.04 1.69 1.46 1blkA12 LYS 68 HD3 0.13 -0.08 0.05 -0.04 1.68 1.74 1blkA12 LYS 68 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 1blkA12 LYS 68 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1blkA12 ILE 69 H 0.16 0.16 -0.03 -0.55 8.25 7.99 1blkA12 ILE 69 HA 0.09 0.28 0.73 -0.75 4.18 4.53 1blkA12 ILE 69 HB 0.34 0.08 -0.05 -0.04 1.89 2.22 1blkA12 ILE 69 HG12 0.30 -0.05 -0.31 -0.04 1.49 1.40 1blkA12 ILE 69 HG13 0.20 0.03 -0.11 -0.04 1.21 1.28 1blkA12 ILE 69 HG23 0.17 -0.02 -0.18 -0.04 0.93 0.86 1blkA12 ILE 69 HD13 0.15 -0.00 -0.28 -0.04 0.88 0.71 1blkA12 ARG 70 H -0.06 0.42 0.38 -0.55 8.46 8.65 1blkA12 ARG 70 HA 0.07 0.10 0.85 -0.75 4.34 4.61 1blkA12 ARG 70 HB2 -0.27 0.01 0.04 -0.04 1.90 1.65 1blkA12 ARG 70 HB3 -0.03 -0.09 0.10 -0.04 1.80 1.74 1blkA12 ARG 70 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 1blkA12 ARG 70 HG3 -0.03 -0.01 -0.06 -0.04 1.67 1.54 1blkA12 ARG 70 HD2 -0.15 0.18 -0.07 -0.04 3.22 3.13 1blkA12 ARG 70 HD3 -0.60 0.01 0.06 -0.04 3.22 2.65 1blkA12 SER 71 H 0.01 0.11 0.10 -0.55 8.46 8.13 1blkA12 SER 71 HA -0.31 0.52 1.21 -0.75 4.49 5.16 1blkA12 SER 71 HB2 -0.14 0.03 0.02 -0.04 3.95 3.83 1blkA12 SER 71 HB3 -0.08 0.31 0.03 -0.04 3.93 4.15 1blkA12 LEU 72 H -0.09 0.45 0.03 -0.55 8.37 8.22 1blkA12 LEU 72 HA 0.02 0.12 0.84 -0.75 4.35 4.58 1blkA12 LEU 72 HB2 0.03 -0.27 0.02 -0.04 1.64 1.38 1blkA12 LEU 72 HB3 0.05 0.04 -0.00 -0.04 1.64 1.68 1blkA12 LEU 72 HG 0.21 0.08 -0.13 -0.04 1.64 1.75 1blkA12 LEU 72 HD13 0.23 0.01 -0.31 -0.04 0.93 0.82 1blkA12 LEU 72 HD23 0.18 -0.01 -0.41 -0.04 0.89 0.61 1blkA12 ASP 73 H 0.00 0.20 0.17 -0.55 8.40 8.23 1blkA12 ASP 73 HA -0.01 0.16 0.34 -0.75 4.63 4.37 1blkA12 ASP 73 HB2 0.00 0.06 0.05 -0.04 2.71 2.77 1blkA12 ASP 73 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 1blkA12 ASN 74 H 0.00 -0.04 -0.28 -0.55 8.53 7.66 1blkA12 ASN 74 HA -0.00 0.24 0.73 -0.75 4.76 4.97 1blkA12 ASN 74 HB2 -0.01 0.05 0.11 -0.04 2.88 3.00 1blkA12 ASN 74 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.74 1blkA12 ASN 74 HD21 -0.02 0.05 -0.10 -0.04 7.03 6.91 1blkA12 ASN 74 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 1blkA12 GLY 75 H -0.00 0.09 -0.60 -0.55 8.43 7.37 1blkA12 GLY 75 HA2 0.00 0.22 0.77 -0.51 4.01 4.49 1blkA12 GLY 75 HA3 0.01 -0.09 0.22 -0.51 4.01 3.64 1blkA12 GLY 76 H 0.01 -0.12 0.07 -0.55 8.43 7.84 1blkA12 GLY 76 HA2 -0.10 0.08 0.48 -0.51 4.01 3.96 1blkA12 GLY 76 HA3 0.11 0.15 0.77 -0.51 4.01 4.53 1blkA12 TYR 77 H 0.26 0.66 0.17 -0.55 8.29 8.82 1blkA12 TYR 77 HA 0.15 0.33 0.89 -0.75 4.56 5.18 1blkA12 TYR 77 HB2 0.16 -0.08 -0.27 -0.04 3.06 2.83 1blkA12 TYR 77 HB3 0.14 -0.01 -0.07 -0.04 2.98 3.00 1blkA12 TYR 77 HD2 0.14 0.01 -0.38 -0.04 7.15 6.87 1blkA12 TYR 77 HE2 0.26 0.07 -0.00 -0.04 6.85 7.13 1blkA12 TYR 78 H 0.18 0.28 0.19 -0.55 8.29 8.39 1blkA12 TYR 78 HA 0.23 0.17 0.60 -0.75 4.56 4.81 1blkA12 TYR 78 HB2 0.06 0.27 0.06 -0.04 3.06 3.41 1blkA12 TYR 78 HB3 0.06 -0.08 -0.25 -0.04 2.98 2.68 1blkA12 TYR 78 HD2 0.06 -0.07 -0.52 -0.04 7.15 6.57 1blkA12 TYR 78 HE2 0.04 0.03 -0.17 -0.04 6.85 6.71 1blkA12 ILE 79 H 0.36 0.33 0.13 -0.55 8.25 8.52 1blkA12 ILE 79 HA -0.02 0.34 0.91 -0.75 4.18 4.65 1blkA12 ILE 79 HB 0.08 0.01 -0.00 -0.04 1.89 1.93 1blkA12 ILE 79 HG12 0.23 -0.03 -0.05 -0.04 1.49 1.60 1blkA12 ILE 79 HG13 0.18 -0.08 0.15 -0.04 1.21 1.41 1blkA12 ILE 79 HG23 0.09 0.01 -0.27 -0.04 0.93 0.71 1blkA12 ILE 79 HD13 -0.27 0.00 -0.08 -0.04 0.88 0.49 1blkA12 SER 80 H 0.26 0.20 0.21 -0.55 8.46 8.58 1blkA12 SER 80 HA 0.20 0.27 0.96 -0.75 4.49 5.17 1blkA12 SER 80 HB2 0.17 0.04 0.21 -0.04 3.95 4.34 1blkA12 SER 80 HB3 0.11 -0.09 0.05 -0.04 3.93 3.96 1blkA12 PRO 81 HA -0.36 0.08 0.17 -0.51 4.44 3.81 1blkA12 PRO 81 HB2 -0.08 0.05 -0.02 -0.04 2.28 2.18 1blkA12 PRO 81 HB3 -0.30 0.03 0.06 -0.04 2.02 1.77 1blkA12 PRO 81 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1blkA12 PRO 81 HG3 0.16 0.07 0.04 -0.04 2.03 2.27 1blkA12 PRO 81 HD2 0.12 0.07 0.24 -0.04 3.68 4.07 1blkA12 PRO 81 HD3 0.31 0.35 0.17 -0.04 3.65 4.44 1blkA12 ARG 82 H 0.02 0.04 -0.55 -0.55 8.46 7.43 1blkA12 ARG 82 HA -0.05 0.13 0.41 -0.75 4.34 4.07 1blkA12 ARG 82 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1blkA12 ARG 82 HB3 0.00 -0.03 0.01 -0.04 1.80 1.75 1blkA12 ARG 82 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.60 1blkA12 ARG 82 HG3 0.04 0.01 -0.14 -0.04 1.67 1.54 1blkA12 ARG 82 HD2 0.03 0.02 -0.14 -0.04 3.22 3.09 1blkA12 ARG 82 HD3 -0.01 0.03 -0.13 -0.04 3.22 3.07 1blkA12 ILE 83 H -0.02 0.49 -0.34 -0.55 8.25 7.83 1blkA12 ILE 83 HA -0.25 0.05 0.65 -0.75 4.18 3.88 1blkA12 ILE 83 HB -0.23 0.03 0.01 -0.04 1.89 1.66 1blkA12 ILE 83 HG12 0.07 -0.13 -0.07 -0.04 1.49 1.31 1blkA12 ILE 83 HG13 0.16 -0.04 0.22 -0.04 1.21 1.51 1blkA12 ILE 83 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.70 1blkA12 ILE 83 HD13 0.07 0.03 -0.00 -0.04 0.88 0.94 1blkA12 THR 84 H -0.44 0.23 0.15 -0.55 8.28 7.67 1blkA12 THR 84 HA 0.00 0.20 0.99 -0.75 4.39 4.83 1blkA12 THR 84 HB -0.17 0.04 -0.10 -0.04 4.32 4.04 1blkA12 THR 84 HG23 0.06 0.04 -0.06 -0.04 1.22 1.22 1blkA12 PHE 85 H 0.15 0.49 0.30 -0.55 8.34 8.72 1blkA12 PHE 85 HA 0.02 0.18 0.66 -0.75 4.62 4.72 1blkA12 PHE 85 HB2 0.10 -0.01 -0.08 -0.04 3.15 3.12 1blkA12 PHE 85 HB3 0.03 -0.08 -0.05 -0.04 3.06 2.92 1blkA12 PHE 85 HD2 0.01 -0.04 -0.16 -0.04 7.28 7.05 1blkA12 PHE 85 HE2 -0.18 -0.02 -0.06 -0.04 7.38 7.08 1blkA12 PHE 85 HZ -0.91 -0.01 -0.02 -0.04 7.32 6.34 1blkA12 PRO 86 HA 0.13 0.45 0.74 -0.51 4.44 5.25 1blkA12 PRO 86 HB2 0.10 -0.03 0.05 -0.04 2.28 2.36 1blkA12 PRO 86 HB3 0.08 0.14 0.13 -0.04 2.02 2.32 1blkA12 PRO 86 HG2 0.10 -0.04 0.12 -0.04 2.03 2.17 1blkA12 PRO 86 HG3 0.08 0.10 0.07 -0.04 2.03 2.24 1blkA12 PRO 86 HD2 0.25 0.04 0.22 -0.04 3.68 4.16 1blkA12 PRO 86 HD3 0.14 0.20 0.13 -0.04 3.65 4.07 1blkA12 THR 87 H 0.18 0.10 0.14 -0.55 8.28 8.15 1blkA12 THR 87 HA 0.36 0.34 0.87 -0.75 4.39 5.20 1blkA12 THR 87 HB 0.09 0.19 -0.01 -0.04 4.32 4.55 1blkA12 THR 87 HG23 0.05 -0.06 0.01 -0.04 1.22 1.18 1blkA12 LEU 88 H -0.38 0.27 0.13 -0.55 8.37 7.84 1blkA12 LEU 88 HA -0.24 0.15 0.38 -0.75 4.35 3.89 1blkA12 LEU 88 HB2 -0.22 0.04 0.04 -0.04 1.64 1.47 1blkA12 LEU 88 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 1blkA12 LEU 88 HG -1.24 0.06 -0.03 -0.04 1.64 0.39 1blkA12 LEU 88 HD13 -0.36 0.02 -0.06 -0.04 0.93 0.50 1blkA12 LEU 88 HD23 -0.26 -0.00 -0.09 -0.04 0.89 0.50 1blkA12 GLN 89 H -0.01 0.11 -0.15 -0.55 8.47 7.87 1blkA12 GLN 89 HA -0.18 0.15 0.45 -0.75 4.36 4.02 1blkA12 GLN 89 HB2 0.28 0.07 0.05 -0.04 2.15 2.51 1blkA12 GLN 89 HB3 0.30 0.06 0.07 -0.04 2.02 2.41 1blkA12 GLN 89 HG2 0.02 -0.14 -0.05 -0.04 2.40 2.19 1blkA12 GLN 89 HG3 0.05 0.07 -0.12 -0.04 2.39 2.35 1blkA12 GLN 89 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 1blkA12 GLN 89 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1blkA12 ALA 90 H -0.04 0.05 -0.36 -0.55 8.40 7.51 1blkA12 ALA 90 HA -0.11 0.14 0.49 -0.75 4.34 4.10 1blkA12 ALA 90 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 1blkA12 LEU 91 H -0.26 0.11 -0.60 -0.55 8.37 7.07 1blkA12 LEU 91 HA -1.99 0.14 0.57 -0.75 4.35 2.31 1blkA12 LEU 91 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 1blkA12 LEU 91 HB3 -0.16 -0.01 0.19 -0.04 1.64 1.61 1blkA12 LEU 91 HG 0.09 0.00 -0.17 -0.04 1.64 1.52 1blkA12 LEU 91 HD13 0.20 -0.01 -0.20 -0.04 0.93 0.88 1blkA12 LEU 91 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.63 1blkA12 VAL 92 H -0.44 0.61 -0.01 -0.55 8.24 7.84 1blkA12 VAL 92 HA -0.27 0.07 0.16 -0.75 4.13 3.33 1blkA12 VAL 92 HB -1.16 0.04 0.10 -0.04 2.12 1.06 1blkA12 VAL 92 HG13 -1.23 0.00 -0.12 -0.04 0.97 -0.42 1blkA12 VAL 92 HG23 -0.65 0.03 -0.07 -0.04 0.95 0.21 1blkA12 GLN 93 H -0.40 0.34 -0.32 -0.55 8.47 7.55 1blkA12 GLN 93 HA -0.27 0.07 0.34 -0.75 4.36 3.75 1blkA12 GLN 93 HB2 -0.14 -0.01 0.05 -0.04 2.15 2.01 1blkA12 GLN 93 HB3 -0.18 0.18 0.13 -0.04 2.02 2.11 1blkA12 GLN 93 HG2 -0.19 0.16 0.06 -0.04 2.40 2.38 1blkA12 GLN 93 HG3 -0.12 0.02 -0.23 -0.04 2.39 2.01 1blkA12 GLN 93 HE21 0.01 0.15 0.09 -0.04 6.97 7.19 1blkA12 GLN 93 HE22 0.02 -0.04 0.02 -0.04 7.69 7.64 1blkA12 HIS 94 H -0.34 0.24 -0.41 -0.55 8.41 7.36 1blkA12 HIS 94 HA -0.22 0.03 0.24 -0.75 4.63 3.93 1blkA12 HIS 94 HB2 -0.43 0.11 0.16 -0.04 3.26 3.06 1blkA12 HIS 94 HB3 -0.82 0.14 0.14 -0.04 3.20 2.62 1blkA12 HIS 94 HD2 0.08 -0.01 0.03 -0.04 6.97 7.02 1blkA12 HIS 94 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.55 1blkA12 TYR 95 H -0.34 0.31 -0.23 -0.55 8.29 7.48 1blkA12 TYR 95 HA -0.09 0.31 0.51 -0.75 4.56 4.54 1blkA12 TYR 95 HB2 -0.33 -0.01 0.07 -0.04 3.06 2.75 1blkA12 TYR 95 HB3 -0.25 -0.05 0.07 -0.04 2.98 2.70 1blkA12 TYR 95 HD2 -0.13 0.08 -0.03 -0.04 7.15 7.03 1blkA12 TYR 95 HE2 -0.03 0.07 0.04 -0.04 6.85 6.89 1blkA12 SER 96 H -0.24 0.25 -0.58 -0.55 8.46 7.36 1blkA12 SER 96 HA -0.20 -0.01 0.69 -0.75 4.49 4.20 1blkA12 SER 96 HB2 -0.19 0.11 0.09 -0.04 3.95 3.92 1blkA12 SER 96 HB3 -0.16 -0.01 0.14 -0.04 3.93 3.86 1blkA12 LYS 97 H -0.20 0.35 -0.42 -0.55 8.42 7.60 1blkA12 LYS 97 HA -0.12 0.17 0.86 -0.75 4.32 4.48 1blkA12 LYS 97 HB2 -0.29 0.11 0.15 -0.04 1.87 1.81 1blkA12 LYS 97 HB3 -0.16 -0.09 0.03 -0.04 1.79 1.53 1blkA12 LYS 97 HG2 -0.22 0.24 -0.01 -0.04 1.46 1.44 1blkA12 LYS 97 HG3 -0.18 -0.10 -0.02 -0.04 1.46 1.13 1blkA12 LYS 97 HD2 -0.13 0.11 -0.63 -0.04 1.69 0.99 1blkA12 LYS 97 HD3 -0.12 -0.07 -0.09 -0.04 1.68 1.36 1blkA12 LYS 97 HE2 -0.10 -0.03 0.07 -0.04 2.99 2.89 1blkA12 LYS 97 HE3 -0.08 0.05 0.03 -0.04 2.99 2.95 1blkA12 LYS 98 H -0.14 0.44 0.13 -0.55 8.42 8.29 1blkA12 LYS 98 HA -0.03 0.09 0.54 -0.75 4.32 4.17 1blkA12 LYS 98 HB2 -0.07 0.12 -0.32 -0.04 1.87 1.56 1blkA12 LYS 98 HB3 -0.06 0.02 -0.12 -0.04 1.79 1.58 1blkA12 LYS 98 HG2 0.00 -0.25 0.13 -0.04 1.46 1.30 1blkA12 LYS 98 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.44 1blkA12 LYS 98 HD2 0.02 0.08 -0.07 -0.04 1.69 1.68 1blkA12 LYS 98 HD3 0.04 0.05 -0.39 -0.04 1.68 1.34 1blkA12 LYS 98 HE2 0.04 -0.07 0.06 -0.04 2.99 2.98 1blkA12 LYS 98 HE3 0.04 -0.13 0.08 -0.04 2.99 2.94 1blkA12 GLY 99 H 0.03 0.13 0.02 -0.55 8.43 8.07 1blkA12 GLY 99 HA2 0.13 0.22 0.12 -0.51 4.01 3.97 1blkA12 GLY 99 HA3 0.08 -0.11 0.11 -0.51 4.01 3.58 1blkA12 ASP 100 H 0.08 0.10 -0.03 -0.55 8.40 8.01 1blkA12 ASP 100 HA 0.09 0.04 0.32 -0.75 4.63 4.33 1blkA12 ASP 100 HB2 0.10 -0.01 -0.52 -0.04 2.71 2.25 1blkA12 ASP 100 HB3 0.17 0.37 -0.43 -0.04 2.70 2.77 1blkA12 GLY 101 H 0.09 0.05 0.01 -0.55 8.43 8.03 1blkA12 GLY 101 HA2 0.07 0.05 0.33 -0.51 4.01 3.96 1blkA12 GLY 101 HA3 0.08 0.25 0.72 -0.51 4.01 4.55 1blkA12 LEU 102 H 0.07 0.32 -0.97 -0.55 8.37 7.24 1blkA12 LEU 102 HA -0.02 0.22 0.56 -0.75 4.35 4.36 1blkA12 LEU 102 HB2 0.00 0.01 -0.13 -0.04 1.64 1.48 1blkA12 LEU 102 HB3 -0.19 0.03 0.03 -0.04 1.64 1.47 1blkA12 LEU 102 HG -0.24 0.23 -0.11 -0.04 1.64 1.47 1blkA12 LEU 102 HD13 -0.82 0.01 -0.07 -0.04 0.93 0.01 1blkA12 LEU 102 HD23 -0.94 -0.03 -0.17 -0.04 0.89 -0.30 1blkA12 CYS 103 H 0.07 -0.12 -0.43 -0.55 8.50 7.47 1blkA12 CYS 103 HA 0.05 -0.10 0.22 -0.75 4.58 4.00 1blkA12 CYS 103 HB2 0.04 0.04 0.14 -0.04 2.97 3.15 1blkA12 CYS 103 HB3 0.05 -0.04 -0.02 -0.04 2.97 2.92 1blkA12 GLN 104 H 0.08 -0.05 -1.01 -0.55 8.47 6.95 1blkA12 GLN 104 HA 0.06 0.02 0.59 -0.75 4.36 4.27 1blkA12 GLN 104 HB2 0.11 0.06 -0.03 -0.04 2.15 2.25 1blkA12 GLN 104 HB3 0.13 0.02 -0.08 -0.04 2.02 2.05 1blkA12 GLN 104 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.35 1blkA12 GLN 104 HG3 0.05 0.09 0.08 -0.04 2.39 2.57 1blkA12 GLN 104 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 1blkA12 GLN 104 HE22 0.04 -0.08 -0.02 -0.04 7.69 7.58 1blkA12 LYS 105 H 0.04 0.05 -0.08 -0.55 8.42 7.88 1blkA12 LYS 105 HA 0.00 0.21 0.20 -0.75 4.32 3.97 1blkA12 LYS 105 HB2 -0.05 0.21 -0.34 -0.04 1.87 1.65 1blkA12 LYS 105 HB3 0.00 -0.32 -0.19 -0.04 1.79 1.24 1blkA12 LYS 105 HG2 -0.02 -0.10 -0.33 -0.04 1.46 0.98 1blkA12 LYS 105 HG3 -0.06 0.29 -0.41 -0.04 1.46 1.24 1blkA12 LYS 105 HD2 -0.03 0.03 -0.13 -0.04 1.69 1.52 1blkA12 LYS 105 HD3 -0.04 0.19 -0.34 -0.04 1.68 1.45 1blkA12 LYS 105 HE2 0.00 -0.26 -0.02 -0.04 2.99 2.67 1blkA12 LYS 105 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1blkA12 LEU 106 H -0.19 0.44 0.14 -0.55 8.37 8.22 1blkA12 LEU 106 HA -0.23 0.14 0.58 -0.75 4.35 4.09 1blkA12 LEU 106 HB2 -0.27 -0.01 0.06 -0.04 1.64 1.38 1blkA12 LEU 106 HB3 -0.33 -0.00 -0.06 -0.04 1.64 1.21 1blkA12 LEU 106 HG -0.46 0.07 -0.41 -0.04 1.64 0.81 1blkA12 LEU 106 HD13 -0.69 -0.03 -0.09 -0.04 0.93 0.09 1blkA12 LEU 106 HD23 -1.87 0.04 -0.14 -0.04 0.89 -1.12 1blkA12 THR 107 H -0.03 0.04 0.07 -0.55 8.28 7.81 1blkA12 THR 107 HA -0.04 0.20 0.85 -0.75 4.39 4.65 1blkA12 THR 107 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1blkA12 THR 107 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.13 1blkA12 LEU 108 H 0.01 0.07 -0.09 -0.55 8.37 7.82 1blkA12 LEU 108 HA 0.01 0.24 0.81 -0.75 4.35 4.65 1blkA12 LEU 108 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 1blkA12 LEU 108 HB3 0.02 0.14 -0.04 -0.04 1.64 1.72 1blkA12 LEU 108 HG 0.00 0.23 -0.24 -0.04 1.64 1.59 1blkA12 LEU 108 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.80 1blkA12 LEU 108 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1blkA12 PRO 109 HA 0.08 -0.23 0.58 -0.51 4.44 4.36 1blkA12 PRO 109 HB2 0.13 0.01 0.20 -0.04 2.28 2.58 1blkA12 PRO 109 HB3 0.18 -0.01 0.08 -0.04 2.02 2.23 1blkA12 PRO 109 HG2 0.13 0.05 0.07 -0.04 2.03 2.23 1blkA12 PRO 109 HG3 0.08 -0.05 0.01 -0.04 2.03 2.03 1blkA12 PRO 109 HD2 0.04 0.12 0.14 -0.04 3.68 3.93 1blkA12 PRO 109 HD3 0.00 0.15 -0.08 -0.04 3.65 3.68 1blkA12 CYS 110 H 0.04 0.27 0.60 -0.55 8.50 8.86 1blkA12 CYS 110 HA 0.00 0.07 0.27 -0.75 4.58 4.17 1blkA12 CYS 110 HB2 -0.05 0.03 0.02 -0.04 2.97 2.93 1blkA12 CYS 110 HB3 -0.05 -0.02 -0.10 -0.04 2.97 2.76 1blkA12 VAL 111 H -0.02 0.18 0.06 -0.55 8.24 7.91 1blkA12 VAL 111 HA 0.02 0.03 0.52 -0.75 4.13 3.94 1blkA12 VAL 111 HB 0.01 0.13 -0.26 -0.04 2.12 1.96 1blkA12 VAL 111 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1blkA12 VAL 111 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 1blkA12 ASN 112 H 0.03 0.11 0.07 -0.55 8.53 8.19 1blkA12 ASN 112 HA 0.04 0.01 0.38 -0.75 4.76 4.43 1blkA12 ASN 112 HB2 0.04 -0.07 0.09 -0.04 2.88 2.90 1blkA12 ASN 112 HB3 0.05 0.01 0.11 -0.04 2.79 2.91 1blkA12 ASN 112 HD21 0.02 0.04 -0.38 -0.04 7.03 6.67 1blkA12 ASN 112 HD22 0.02 -0.01 -0.21 -0.04 7.74 7.50 1blkA12 LEU 113 H 0.03 -0.00 0.12 -0.55 8.37 7.97 1blkA12 LEU 113 HA 0.01 0.24 0.84 -0.75 4.35 4.69 1blkA12 LEU 113 HB2 0.02 0.09 -0.17 -0.04 1.64 1.54 1blkA12 LEU 113 HB3 0.02 -0.12 0.07 -0.04 1.64 1.57 1blkA12 LEU 113 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 1blkA12 LEU 113 HD13 0.01 0.04 0.06 -0.04 0.93 0.99 1blkA12 LEU 113 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1blkA12 ALA 114 H 0.03 0.00 0.10 -0.55 8.40 7.98 1blkA12 ALA 114 HA 0.01 0.15 0.24 -0.75 4.34 3.99 1blkA12 ALA 114 HB3 0.02 0.02 0.09 -0.04 1.41 1.50