============================================================================= 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 -2.847 -0.149 -13.474 -99.200 -91.000 TRP6 14 1.020 -3.322 -2.001 -12.078 -99.200 -91.000 PHE 15 1.000 -0.149 -6.261 -12.794 -99.200 -91.000 PHE 16 1.000 6.331 -0.995 -13.666 -99.200 -91.000 PHE 38 1.000 -3.129 4.553 -5.399 -99.200 -91.000 PHE 50 1.000 0.596 -8.839 -7.248 -99.200 -91.000 HIS 66 0.900 5.112 1.234 1.858 -99.200 -91.000 TYR 67 0.840 -3.495 2.681 1.704 -99.200 -91.000 TYR 77 0.840 -5.013 -9.574 -6.389 -99.200 -91.000 TYR 78 0.840 -8.287 -8.817 2.897 -99.200 -91.000 PHE 85 1.000 -12.766 -3.851 -5.294 -99.200 -91.000 HIS 94 0.900 -15.130 1.194 -5.250 -99.200 -91.000 TYR 95 0.840 -9.396 1.425 -3.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blkA11 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.63 1blkA11 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 1blkA11 SER 2 H 0.00 0.27 0.09 -0.55 8.46 8.27 1blkA11 SER 2 HA 0.00 0.01 0.53 -0.75 4.49 4.28 1blkA11 SER 2 HB2 0.00 -0.11 0.04 -0.04 3.95 3.84 1blkA11 SER 2 HB3 0.00 0.18 -0.04 -0.04 3.93 4.03 1blkA11 VAL 3 H 0.00 0.08 0.12 -0.55 8.24 7.89 1blkA11 VAL 3 HA 0.00 0.20 0.75 -0.75 4.13 4.33 1blkA11 VAL 3 HB 0.00 0.03 -0.09 -0.04 2.12 2.02 1blkA11 VAL 3 HG13 0.00 0.01 -0.09 -0.04 0.97 0.86 1blkA11 VAL 3 HG23 0.00 -0.03 0.06 -0.04 0.95 0.93 1blkA11 ALA 4 H 0.00 -0.01 0.08 -0.55 8.40 7.92 1blkA11 ALA 4 HA 0.00 0.04 0.32 -0.75 4.34 3.95 1blkA11 ALA 4 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1blkA11 PRO 5 HA 0.00 0.05 0.32 -0.51 4.44 4.30 1blkA11 PRO 5 HB2 0.00 0.06 0.09 -0.04 2.28 2.39 1blkA11 PRO 5 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1blkA11 PRO 5 HG2 0.00 0.06 0.09 -0.04 2.03 2.13 1blkA11 PRO 5 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1blkA11 PRO 5 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 1blkA11 PRO 5 HD3 0.00 -0.06 0.14 -0.04 3.65 3.69 1blkA11 VAL 6 H 0.00 0.32 0.33 -0.55 8.24 8.35 1blkA11 VAL 6 HA 0.00 0.16 0.80 -0.75 4.13 4.33 1blkA11 VAL 6 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 1blkA11 VAL 6 HG13 0.00 0.04 0.16 -0.04 0.97 1.13 1blkA11 VAL 6 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.87 1blkA11 GLU 7 H 0.00 0.18 0.14 -0.55 8.60 8.37 1blkA11 GLU 7 HA 0.01 0.06 0.47 -0.75 4.29 4.08 1blkA11 GLU 7 HB2 0.00 0.12 -0.34 -0.04 2.09 1.83 1blkA11 GLU 7 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 1blkA11 GLU 7 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.16 1blkA11 GLU 7 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 1blkA11 THR 8 H 0.01 0.26 0.11 -0.55 8.28 8.12 1blkA11 THR 8 HA 0.01 0.07 0.54 -0.75 4.39 4.26 1blkA11 THR 8 HB 0.01 0.07 -0.26 -0.04 4.32 4.10 1blkA11 THR 8 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1blkA11 LEU 9 H 0.01 0.14 0.13 -0.55 8.37 8.11 1blkA11 LEU 9 HA 0.01 0.12 0.68 -0.75 4.35 4.41 1blkA11 LEU 9 HB2 0.01 0.04 0.01 -0.04 1.64 1.67 1blkA11 LEU 9 HB3 0.01 0.01 0.05 -0.04 1.64 1.68 1blkA11 LEU 9 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 1blkA11 LEU 9 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1blkA11 LEU 9 HD23 0.01 0.00 0.07 -0.04 0.89 0.93 1blkA11 GLU 10 H 0.02 0.15 0.14 -0.55 8.60 8.36 1blkA11 GLU 10 HA 0.03 0.10 0.64 -0.75 4.29 4.30 1blkA11 GLU 10 HB2 0.04 -0.01 0.22 -0.04 2.09 2.30 1blkA11 GLU 10 HB3 0.08 0.00 0.06 -0.04 1.99 2.08 1blkA11 GLU 10 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1blkA11 GLU 10 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 1blkA11 VAL 11 H 0.02 0.25 0.08 -0.55 8.24 8.04 1blkA11 VAL 11 HA -0.05 0.16 0.68 -0.75 4.13 4.17 1blkA11 VAL 11 HB -0.04 0.02 0.13 -0.04 2.12 2.18 1blkA11 VAL 11 HG13 -0.00 0.00 -0.31 -0.04 0.97 0.62 1blkA11 VAL 11 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 1blkA11 GLU 12 H 0.06 0.05 0.01 -0.55 8.60 8.16 1blkA11 GLU 12 HA 0.01 0.11 0.54 -0.75 4.29 4.20 1blkA11 GLU 12 HB2 0.17 -0.08 0.03 -0.04 2.09 2.17 1blkA11 GLU 12 HB3 0.08 0.33 0.08 -0.04 1.99 2.44 1blkA11 GLU 12 HG2 0.04 -0.14 0.00 -0.04 2.34 2.20 1blkA11 GLU 12 HG3 0.06 0.01 0.00 -0.04 2.34 2.37 1blkA11 LYS 13 H 0.01 0.48 0.24 -0.55 8.42 8.59 1blkA11 LYS 13 HA -0.34 -0.04 0.41 -0.75 4.32 3.59 1blkA11 LYS 13 HB2 0.05 0.19 0.04 -0.04 1.87 2.10 1blkA11 LYS 13 HB3 0.03 -0.09 -0.04 -0.04 1.79 1.64 1blkA11 LYS 13 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1blkA11 LYS 13 HG3 0.07 -0.03 -0.22 -0.04 1.46 1.24 1blkA11 LYS 13 HD2 0.08 -0.06 -0.06 -0.04 1.69 1.62 1blkA11 LYS 13 HD3 -0.13 0.03 -0.07 -0.04 1.68 1.47 1blkA11 LYS 13 HE2 0.14 0.03 -0.03 -0.04 2.99 3.08 1blkA11 LYS 13 HE3 0.38 -0.05 -0.03 -0.04 2.99 3.25 1blkA11 TRP 14 H -0.22 0.37 0.26 -0.55 7.97 7.83 1blkA11 TRP 14 HA 0.01 0.28 0.41 -0.75 4.62 4.57 1blkA11 TRP 14 HB2 -0.01 -0.03 -0.05 -0.04 3.23 3.10 1blkA11 TRP 14 HB3 -0.04 0.05 -0.29 -0.04 3.23 2.91 1blkA11 TRP 14 HD1 -0.05 0.00 -0.09 -0.04 7.22 7.04 1blkA11 TRP 14 HE1 -0.06 0.01 -0.03 -0.04 10.20 10.07 1blkA11 TRP 14 HE3 0.06 -0.01 -0.46 -0.04 7.59 7.14 1blkA11 TRP 14 HZ2 -0.22 -0.07 -0.07 -0.04 7.44 7.04 1blkA11 TRP 14 HZ3 -0.10 -0.02 -0.13 -0.04 7.13 6.84 1blkA11 TRP 14 HH2 -0.40 -0.18 -0.25 -0.04 7.19 6.31 1blkA11 PHE 15 H -0.94 0.24 0.13 -0.55 8.34 7.22 1blkA11 PHE 15 HA -0.49 0.12 0.78 -0.75 4.62 4.28 1blkA11 PHE 15 HB2 -3.00 -0.05 0.08 -0.04 3.15 0.14 1blkA11 PHE 15 HB3 -1.14 0.03 0.18 -0.04 3.06 2.09 1blkA11 PHE 15 HD2 -0.38 -0.00 0.05 -0.04 7.28 6.91 1blkA11 PHE 15 HE2 -0.21 -0.00 0.00 -0.04 7.38 7.13 1blkA11 PHE 15 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.25 1blkA11 PHE 16 H -0.24 0.43 0.28 -0.55 8.34 8.26 1blkA11 PHE 16 HA -0.41 0.19 0.47 -0.75 4.62 4.12 1blkA11 PHE 16 HB2 -0.08 -0.01 -0.08 -0.04 3.15 2.94 1blkA11 PHE 16 HB3 -0.12 -0.19 -0.01 -0.04 3.06 2.71 1blkA11 PHE 16 HD2 -0.09 -0.03 0.02 -0.04 7.28 7.14 1blkA11 PHE 16 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 1blkA11 PHE 16 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1blkA11 ARG 17 H -0.02 0.09 0.06 -0.55 8.46 8.04 1blkA11 ARG 17 HA -0.11 0.20 0.65 -0.75 4.34 4.33 1blkA11 ARG 17 HB2 -0.09 -0.06 0.18 -0.04 1.90 1.89 1blkA11 ARG 17 HB3 -0.07 0.07 0.09 -0.04 1.80 1.85 1blkA11 ARG 17 HG2 -0.09 -0.00 -0.01 -0.04 1.67 1.53 1blkA11 ARG 17 HG3 -0.05 0.03 0.03 -0.04 1.67 1.63 1blkA11 ARG 17 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 1blkA11 ARG 17 HD3 -0.02 0.03 0.01 -0.04 3.22 3.21 1blkA11 THR 18 H -0.09 0.15 -0.03 -0.55 8.28 7.76 1blkA11 THR 18 HA -0.03 -0.06 0.73 -0.75 4.39 4.27 1blkA11 THR 18 HB -0.10 0.15 0.14 -0.04 4.32 4.47 1blkA11 THR 18 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 1blkA11 ILE 19 H -0.01 0.10 -0.00 -0.55 8.25 7.78 1blkA11 ILE 19 HA -0.12 0.16 0.80 -0.75 4.18 4.27 1blkA11 ILE 19 HB -0.17 -0.01 0.08 -0.04 1.89 1.76 1blkA11 ILE 19 HG12 -0.09 -0.14 0.11 -0.04 1.49 1.33 1blkA11 ILE 19 HG13 -0.25 0.06 0.08 -0.04 1.21 1.05 1blkA11 ILE 19 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1blkA11 ILE 19 HD13 -0.11 0.02 -0.12 -0.04 0.88 0.63 1blkA11 SER 20 H -0.06 0.12 0.14 -0.55 8.46 8.13 1blkA11 SER 20 HA -0.02 0.18 0.48 -0.75 4.49 4.37 1blkA11 SER 20 HB2 -0.03 0.12 0.15 -0.04 3.95 4.14 1blkA11 SER 20 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.86 1blkA11 ARG 21 H -0.00 0.22 0.15 -0.55 8.46 8.27 1blkA11 ARG 21 HA 0.06 0.15 0.26 -0.75 4.34 4.06 1blkA11 ARG 21 HB2 0.01 0.06 0.12 -0.04 1.90 2.04 1blkA11 ARG 21 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 1blkA11 ARG 21 HG2 0.18 -0.01 -0.13 -0.04 1.67 1.67 1blkA11 ARG 21 HG3 0.10 0.04 -0.03 -0.04 1.67 1.74 1blkA11 ARG 21 HD2 -0.07 0.04 -0.07 -0.04 3.22 3.08 1blkA11 ARG 21 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1blkA11 LYS 22 H 0.01 0.13 -0.05 -0.55 8.42 7.96 1blkA11 LYS 22 HA 0.02 0.13 0.29 -0.75 4.32 4.01 1blkA11 LYS 22 HB2 0.01 0.09 0.03 -0.04 1.87 1.95 1blkA11 LYS 22 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1blkA11 LYS 22 HG2 -0.00 0.09 -0.02 -0.04 1.46 1.48 1blkA11 LYS 22 HG3 -0.00 -0.14 0.02 -0.04 1.46 1.31 1blkA11 LYS 22 HD2 -0.01 -0.18 -0.22 -0.04 1.69 1.25 1blkA11 LYS 22 HD3 -0.00 0.07 -0.42 -0.04 1.68 1.29 1blkA11 LYS 22 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1blkA11 LYS 22 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1blkA11 ASP 23 H 0.01 0.10 -1.15 -0.55 8.40 6.80 1blkA11 ASP 23 HA 0.00 0.20 0.41 -0.75 4.63 4.49 1blkA11 ASP 23 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 1blkA11 ASP 23 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 1blkA11 ALA 24 H 0.03 0.52 -0.00 -0.55 8.40 8.41 1blkA11 ALA 24 HA 0.10 0.07 0.29 -0.75 4.34 4.04 1blkA11 ALA 24 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 1blkA11 GLU 25 H 0.04 0.35 -0.53 -0.55 8.60 7.91 1blkA11 GLU 25 HA -0.00 0.01 0.35 -0.75 4.29 3.89 1blkA11 GLU 25 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 1blkA11 GLU 25 HB3 0.00 0.02 -0.09 -0.04 1.99 1.88 1blkA11 GLU 25 HG2 -0.04 -0.07 -0.04 -0.04 2.34 2.15 1blkA11 GLU 25 HG3 0.06 0.17 -0.06 -0.04 2.34 2.47 1blkA11 ARG 26 H 0.02 0.25 -0.44 -0.55 8.46 7.74 1blkA11 ARG 26 HA 0.01 0.04 0.25 -0.75 4.34 3.88 1blkA11 ARG 26 HB2 0.01 -0.05 0.08 -0.04 1.90 1.89 1blkA11 ARG 26 HB3 0.01 0.21 0.26 -0.04 1.80 2.24 1blkA11 ARG 26 HG2 0.03 0.09 -0.02 -0.04 1.67 1.73 1blkA11 ARG 26 HG3 0.02 -0.04 -0.16 -0.04 1.67 1.44 1blkA11 ARG 26 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1blkA11 ARG 26 HD3 0.00 -0.13 0.05 -0.04 3.22 3.10 1blkA11 GLN 27 H 0.04 0.34 -0.41 -0.55 8.47 7.90 1blkA11 GLN 27 HA 0.04 0.07 0.38 -0.75 4.36 4.09 1blkA11 GLN 27 HB2 0.09 0.09 0.02 -0.04 2.15 2.31 1blkA11 GLN 27 HB3 0.08 0.01 -0.07 -0.04 2.02 2.00 1blkA11 GLN 27 HG2 0.06 -0.02 -0.07 -0.04 2.40 2.33 1blkA11 GLN 27 HG3 0.06 0.18 -0.06 -0.04 2.39 2.53 1blkA11 GLN 27 HE21 0.12 0.07 -0.08 -0.04 6.97 7.05 1blkA11 GLN 27 HE22 0.29 -0.03 -0.07 -0.04 7.69 7.84 1blkA11 LEU 28 H 0.04 0.42 -0.11 -0.55 8.37 8.17 1blkA11 LEU 28 HA 0.04 0.03 0.39 -0.75 4.35 4.06 1blkA11 LEU 28 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1blkA11 LEU 28 HB3 0.01 -0.05 -0.11 -0.04 1.64 1.44 1blkA11 LEU 28 HG 0.06 0.13 -0.05 -0.04 1.64 1.74 1blkA11 LEU 28 HD13 -0.00 -0.02 -0.39 -0.04 0.93 0.47 1blkA11 LEU 28 HD23 0.09 -0.00 -0.44 -0.04 0.89 0.51 1blkA11 LEU 29 H 0.01 0.56 -0.23 -0.55 8.37 8.17 1blkA11 LEU 29 HA 0.00 0.03 0.27 -0.75 4.35 3.90 1blkA11 LEU 29 HB2 0.01 0.07 -0.05 -0.04 1.64 1.62 1blkA11 LEU 29 HB3 0.00 -0.07 0.00 -0.04 1.64 1.54 1blkA11 LEU 29 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 1blkA11 LEU 29 HD13 -0.00 -0.06 -0.20 -0.04 0.93 0.63 1blkA11 LEU 29 HD23 -0.01 -0.02 -0.30 -0.04 0.89 0.51 1blkA11 ALA 30 H 0.02 0.06 -1.05 -0.55 8.40 6.89 1blkA11 ALA 30 HA 0.01 0.04 0.48 -0.75 4.34 4.12 1blkA11 ALA 30 HB3 0.02 -0.02 0.17 -0.04 1.41 1.53 1blkA11 PRO 31 HA 0.01 0.17 0.40 -0.51 4.44 4.52 1blkA11 PRO 31 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1blkA11 PRO 31 HB3 0.01 0.01 0.14 -0.04 2.02 2.15 1blkA11 PRO 31 HG2 0.01 -0.01 0.08 -0.04 2.03 2.06 1blkA11 PRO 31 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1blkA11 PRO 31 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 1blkA11 PRO 31 HD3 0.01 0.21 0.26 -0.04 3.65 4.09 1blkA11 MET 32 H 0.02 0.04 -0.44 -0.55 8.47 7.54 1blkA11 MET 32 HA 0.01 0.07 0.52 -0.75 4.52 4.38 1blkA11 MET 32 HB2 0.02 0.02 0.04 -0.04 2.15 2.20 1blkA11 MET 32 HB3 0.02 -0.03 0.00 -0.04 2.03 1.98 1blkA11 MET 32 HG2 0.02 0.01 0.04 -0.04 2.63 2.65 1blkA11 MET 32 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.47 1blkA11 MET 32 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1blkA11 ASN 33 H 0.02 0.47 -0.18 -0.55 8.53 8.29 1blkA11 ASN 33 HA 0.02 0.09 0.74 -0.75 4.76 4.86 1blkA11 ASN 33 HB2 0.04 0.14 0.09 -0.04 2.88 3.11 1blkA11 ASN 33 HB3 0.04 -0.07 0.25 -0.04 2.79 2.97 1blkA11 ASN 33 HD21 0.03 0.02 0.13 -0.04 7.03 7.16 1blkA11 ASN 33 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.63 1blkA11 LYS 34 H 0.03 0.09 0.18 -0.55 8.42 8.17 1blkA11 LYS 34 HA 0.02 0.29 0.71 -0.75 4.32 4.58 1blkA11 LYS 34 HB2 0.02 -0.12 0.13 -0.04 1.87 1.86 1blkA11 LYS 34 HB3 0.02 0.16 -0.16 -0.04 1.79 1.76 1blkA11 LYS 34 HG2 0.01 0.00 -0.09 -0.04 1.46 1.35 1blkA11 LYS 34 HG3 0.02 -0.05 -0.15 -0.04 1.46 1.24 1blkA11 LYS 34 HD2 0.03 -0.11 -0.45 -0.04 1.69 1.12 1blkA11 LYS 34 HD3 0.02 0.03 -0.14 -0.04 1.68 1.56 1blkA11 LYS 34 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 1blkA11 LYS 34 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1blkA11 ALA 35 H 0.02 0.14 0.10 -0.55 8.40 8.12 1blkA11 ALA 35 HA 0.05 0.10 0.43 -0.75 4.34 4.16 1blkA11 ALA 35 HB3 0.03 -0.02 0.13 -0.04 1.41 1.51 1blkA11 GLY 36 H 0.16 0.08 0.20 -0.55 8.43 8.32 1blkA11 GLY 36 HA2 0.21 0.22 0.21 -0.51 4.01 4.14 1blkA11 GLY 36 HA3 0.06 0.11 0.82 -0.51 4.01 4.48 1blkA11 SER 37 H 0.10 0.52 0.19 -0.55 8.46 8.71 1blkA11 SER 37 HA 0.12 -0.03 0.61 -0.75 4.49 4.43 1blkA11 SER 37 HB2 0.09 -0.01 0.20 -0.04 3.95 4.19 1blkA11 SER 37 HB3 0.07 0.15 0.38 -0.04 3.93 4.49 1blkA11 PHE 38 H 0.23 0.15 0.31 -0.55 8.34 8.48 1blkA11 PHE 38 HA 0.04 0.35 1.04 -0.75 4.62 5.30 1blkA11 PHE 38 HB2 0.01 -0.03 0.02 -0.04 3.15 3.11 1blkA11 PHE 38 HB3 0.06 -0.03 0.03 -0.04 3.06 3.08 1blkA11 PHE 38 HD2 -0.04 -0.04 -0.49 -0.04 7.28 6.68 1blkA11 PHE 38 HE2 -0.18 0.08 -0.12 -0.04 7.38 7.12 1blkA11 PHE 38 HZ -0.24 -0.05 -0.08 -0.04 7.32 6.91 1blkA11 LEU 39 H 0.18 0.49 0.36 -0.55 8.37 8.85 1blkA11 LEU 39 HA 0.22 0.26 0.61 -0.75 4.35 4.69 1blkA11 LEU 39 HB2 0.11 -0.03 -0.02 -0.04 1.64 1.65 1blkA11 LEU 39 HB3 0.16 -0.10 -0.11 -0.04 1.64 1.55 1blkA11 LEU 39 HG 0.16 -0.15 -0.06 -0.04 1.64 1.56 1blkA11 LEU 39 HD13 0.21 0.00 -0.11 -0.04 0.93 0.99 1blkA11 LEU 39 HD23 0.12 0.01 -0.34 -0.04 0.89 0.64 1blkA11 ILE 40 H 0.23 0.38 0.14 -0.55 8.25 8.45 1blkA11 ILE 40 HA 0.24 0.36 1.14 -0.75 4.18 5.17 1blkA11 ILE 40 HB 0.47 -0.00 -0.18 -0.04 1.89 2.14 1blkA11 ILE 40 HG12 0.20 -0.04 -0.09 -0.04 1.49 1.52 1blkA11 ILE 40 HG13 0.24 0.04 -0.16 -0.04 1.21 1.28 1blkA11 ILE 40 HG23 0.43 -0.04 0.11 -0.04 0.93 1.39 1blkA11 ILE 40 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 1blkA11 ARG 41 H 0.18 0.22 0.13 -0.55 8.46 8.44 1blkA11 ARG 41 HA 0.15 0.21 0.77 -0.75 4.34 4.72 1blkA11 ARG 41 HB2 0.05 -0.21 0.13 -0.04 1.90 1.83 1blkA11 ARG 41 HB3 0.12 -0.08 -0.01 -0.04 1.80 1.79 1blkA11 ARG 41 HG2 0.07 -0.04 -0.13 -0.04 1.67 1.52 1blkA11 ARG 41 HG3 0.09 -0.02 -0.06 -0.04 1.67 1.64 1blkA11 ARG 41 HD2 -0.01 0.03 -0.56 -0.04 3.22 2.64 1blkA11 ARG 41 HD3 -0.01 0.08 -0.08 -0.04 3.22 3.17 1blkA11 GLU 42 H -0.05 0.38 0.54 -0.55 8.60 8.93 1blkA11 GLU 42 HA -0.44 0.12 0.99 -0.75 4.29 4.21 1blkA11 GLU 42 HB2 -1.07 0.15 0.14 -0.04 2.09 1.26 1blkA11 GLU 42 HB3 -0.63 0.17 0.17 -0.04 1.99 1.66 1blkA11 GLU 42 HG2 -0.17 -0.06 -0.27 -0.04 2.34 1.80 1blkA11 GLU 42 HG3 -0.19 -0.13 -0.53 -0.04 2.34 1.46 1blkA11 SER 43 H -0.22 0.37 0.06 -0.55 8.46 8.12 1blkA11 SER 43 HA -0.07 0.16 0.69 -0.75 4.49 4.52 1blkA11 SER 43 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 1blkA11 SER 43 HB3 -0.05 -0.10 0.11 -0.04 3.93 3.85 1blkA11 GLU 44 H -0.06 0.20 0.15 -0.55 8.60 8.35 1blkA11 GLU 44 HA -0.08 0.14 0.36 -0.75 4.29 3.96 1blkA11 GLU 44 HB2 -0.04 0.03 0.22 -0.04 2.09 2.25 1blkA11 GLU 44 HB3 -0.06 0.03 0.12 -0.04 1.99 2.04 1blkA11 GLU 44 HG2 -0.05 -0.02 0.09 -0.04 2.34 2.33 1blkA11 GLU 44 HG3 -0.04 0.00 -0.09 -0.04 2.34 2.17 1blkA11 SER 45 H -0.05 0.00 -0.93 -0.55 8.46 6.93 1blkA11 SER 45 HA -0.02 0.22 0.69 -0.75 4.49 4.62 1blkA11 SER 45 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 1blkA11 SER 45 HB3 -0.03 -0.01 -0.26 -0.04 3.93 3.59 1blkA11 ASN 46 H -0.05 0.31 0.09 -0.55 8.53 8.34 1blkA11 ASN 46 HA -0.01 0.19 0.75 -0.75 4.76 4.94 1blkA11 ASN 46 HB2 0.01 -0.02 0.15 -0.04 2.88 2.97 1blkA11 ASN 46 HB3 -0.02 0.03 0.10 -0.04 2.79 2.86 1blkA11 ASN 46 HD21 -0.05 -0.13 0.12 -0.04 7.03 6.93 1blkA11 ASN 46 HD22 -0.17 0.19 0.15 -0.04 7.74 7.86 1blkA11 LYS 47 H 0.02 0.17 0.14 -0.55 8.42 8.19 1blkA11 LYS 47 HA 0.02 0.20 0.72 -0.75 4.32 4.51 1blkA11 LYS 47 HB2 0.03 0.05 0.21 -0.04 1.87 2.12 1blkA11 LYS 47 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1blkA11 LYS 47 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 1blkA11 LYS 47 HG3 0.02 -0.04 0.14 -0.04 1.46 1.54 1blkA11 LYS 47 HD2 0.05 -0.14 -0.12 -0.04 1.69 1.43 1blkA11 LYS 47 HD3 0.05 0.10 0.04 -0.04 1.68 1.83 1blkA11 LYS 47 HE2 0.06 -0.03 0.00 -0.04 2.99 2.99 1blkA11 LYS 47 HE3 0.04 0.03 0.03 -0.04 2.99 3.06 1blkA11 GLY 48 H 0.02 0.40 -0.72 -0.55 8.43 7.58 1blkA11 GLY 48 HA2 0.07 0.07 0.28 -0.51 4.01 3.93 1blkA11 GLY 48 HA3 0.14 0.15 0.61 -0.51 4.01 4.39 1blkA11 ALA 49 H 0.02 -0.12 -0.06 -0.55 8.40 7.70 1blkA11 ALA 49 HA 0.30 0.23 0.76 -0.75 4.34 4.88 1blkA11 ALA 49 HB3 0.06 0.00 0.12 -0.04 1.41 1.55 1blkA11 PHE 50 H 0.29 0.67 0.37 -0.55 8.34 9.12 1blkA11 PHE 50 HA 0.09 0.11 0.89 -0.75 4.62 4.96 1blkA11 PHE 50 HB2 0.09 -0.02 -0.07 -0.04 3.15 3.11 1blkA11 PHE 50 HB3 0.10 -0.01 -0.03 -0.04 3.06 3.09 1blkA11 PHE 50 HD2 0.24 0.04 -0.43 -0.04 7.28 7.09 1blkA11 PHE 50 HE2 0.20 0.09 -0.04 -0.04 7.38 7.59 1blkA11 PHE 50 HZ 0.23 -0.04 -0.02 -0.04 7.32 7.45 1blkA11 SER 51 H 0.27 0.66 0.25 -0.55 8.46 9.10 1blkA11 SER 51 HA 0.14 0.02 0.84 -0.75 4.49 4.73 1blkA11 SER 51 HB2 0.11 -0.05 -0.06 -0.04 3.95 3.91 1blkA11 SER 51 HB3 0.12 -0.01 -0.08 -0.04 3.93 3.92 1blkA11 LEU 52 H 0.15 0.28 -0.00 -0.55 8.37 8.25 1blkA11 LEU 52 HA 0.15 0.39 1.23 -0.75 4.35 5.37 1blkA11 LEU 52 HB2 0.16 -0.04 0.04 -0.04 1.64 1.76 1blkA11 LEU 52 HB3 0.14 0.00 0.25 -0.04 1.64 1.99 1blkA11 LEU 52 HG -0.11 -0.00 -0.18 -0.04 1.64 1.31 1blkA11 LEU 52 HD13 0.33 -0.03 -0.07 -0.04 0.93 1.12 1blkA11 LEU 52 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.92 1blkA11 SER 53 H 0.04 0.61 0.36 -0.55 8.46 8.93 1blkA11 SER 53 HA -0.21 0.50 0.92 -0.75 4.49 4.95 1blkA11 SER 53 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1blkA11 SER 53 HB3 -0.08 0.01 -0.08 -0.04 3.93 3.74 1blkA11 VAL 54 H -0.25 0.07 0.30 -0.55 8.24 7.80 1blkA11 VAL 54 HA -0.26 0.44 0.86 -0.75 4.13 4.42 1blkA11 VAL 54 HB -0.28 -0.10 -0.16 -0.04 2.12 1.53 1blkA11 VAL 54 HG13 0.03 0.08 -0.10 -0.04 0.97 0.94 1blkA11 VAL 54 HG23 -1.63 0.01 -0.32 -0.04 0.95 -1.03 1blkA11 LYS 55 H -0.01 0.29 0.10 -0.55 8.42 8.24 1blkA11 LYS 55 HA -0.05 0.11 0.54 -0.75 4.32 4.17 1blkA11 LYS 55 HB2 0.00 -0.02 -0.12 -0.04 1.87 1.69 1blkA11 LYS 55 HB3 0.02 -0.20 -0.19 -0.04 1.79 1.38 1blkA11 LYS 55 HG2 -0.01 0.29 -0.04 -0.04 1.46 1.66 1blkA11 LYS 55 HG3 0.00 0.13 -0.47 -0.04 1.46 1.08 1blkA11 LYS 55 HD2 0.01 -0.40 -0.01 -0.04 1.69 1.25 1blkA11 LYS 55 HD3 0.00 0.02 -0.09 -0.04 1.68 1.57 1blkA11 LYS 55 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1blkA11 LYS 55 HE3 0.01 0.47 0.10 -0.04 2.99 3.53 1blkA11 ASP 56 H -0.06 0.15 -0.04 -0.55 8.40 7.91 1blkA11 ASP 56 HA -0.01 0.13 0.82 -0.75 4.63 4.83 1blkA11 ASP 56 HB2 -0.05 0.21 -0.16 -0.04 2.71 2.67 1blkA11 ASP 56 HB3 -0.03 -0.03 -0.16 -0.04 2.70 2.44 1blkA11 ILE 57 H 0.00 0.19 0.04 -0.55 8.25 7.93 1blkA11 ILE 57 HA -0.00 0.14 0.92 -0.75 4.18 4.48 1blkA11 ILE 57 HB 0.01 -0.01 0.14 -0.04 1.89 1.98 1blkA11 ILE 57 HG12 0.00 0.24 -0.48 -0.04 1.49 1.21 1blkA11 ILE 57 HG13 0.01 0.02 -0.34 -0.04 1.21 0.85 1blkA11 ILE 57 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 1blkA11 ILE 57 HD13 0.01 -0.07 0.00 -0.04 0.88 0.78 1blkA11 THR 58 H -0.00 0.40 0.12 -0.55 8.28 8.25 1blkA11 THR 58 HA 0.00 0.21 0.74 -0.75 4.39 4.58 1blkA11 THR 58 HB 0.00 0.05 -0.06 -0.04 4.32 4.27 1blkA11 THR 58 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 1blkA11 THR 59 H 0.00 0.17 0.14 -0.55 8.28 8.04 1blkA11 THR 59 HA 0.00 0.14 0.45 -0.75 4.39 4.23 1blkA11 THR 59 HB 0.00 0.01 0.13 -0.04 4.32 4.43 1blkA11 THR 59 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1blkA11 GLN 60 H -0.00 -0.01 -0.61 -0.55 8.47 7.30 1blkA11 GLN 60 HA -0.00 0.18 0.74 -0.75 4.36 4.53 1blkA11 GLN 60 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1blkA11 GLN 60 HB3 -0.00 0.03 0.15 -0.04 2.02 2.15 1blkA11 GLN 60 HG2 0.00 0.06 -0.13 -0.04 2.40 2.29 1blkA11 GLN 60 HG3 0.00 -0.07 -0.06 -0.04 2.39 2.22 1blkA11 GLN 60 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1blkA11 GLN 60 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1blkA11 GLY 61 H -0.00 0.18 -0.61 -0.55 8.43 7.46 1blkA11 GLY 61 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 1blkA11 GLY 61 HA3 -0.00 0.13 0.49 -0.51 4.01 4.12 1blkA11 GLU 62 H -0.00 0.10 0.16 -0.55 8.60 8.32 1blkA11 GLU 62 HA -0.00 0.11 0.86 -0.75 4.29 4.50 1blkA11 GLU 62 HB2 0.00 -0.07 0.16 -0.04 2.09 2.14 1blkA11 GLU 62 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1blkA11 GLU 62 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 1blkA11 GLU 62 HG3 -0.00 0.01 0.14 -0.04 2.34 2.45 1blkA11 VAL 63 H -0.02 0.60 0.31 -0.55 8.24 8.59 1blkA11 VAL 63 HA -0.02 0.14 0.81 -0.75 4.13 4.31 1blkA11 VAL 63 HB -0.03 -0.13 0.14 -0.04 2.12 2.05 1blkA11 VAL 63 HG13 -0.01 0.07 -0.34 -0.04 0.97 0.65 1blkA11 VAL 63 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 1blkA11 VAL 64 H -0.07 0.10 0.15 -0.55 8.24 7.87 1blkA11 VAL 64 HA -0.10 0.24 1.04 -0.75 4.13 4.55 1blkA11 VAL 64 HB -0.19 0.00 0.07 -0.04 2.12 1.96 1blkA11 VAL 64 HG13 -0.17 0.07 0.01 -0.04 0.97 0.83 1blkA11 VAL 64 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.69 1blkA11 LYS 65 H -0.27 0.05 0.37 -0.55 8.42 8.01 1blkA11 LYS 65 HA -0.26 0.15 0.69 -0.75 4.32 4.14 1blkA11 LYS 65 HB2 -0.18 -0.06 0.06 -0.04 1.87 1.65 1blkA11 LYS 65 HB3 -0.20 -0.03 -0.00 -0.04 1.79 1.52 1blkA11 LYS 65 HG2 -0.09 0.06 -0.48 -0.04 1.46 0.91 1blkA11 LYS 65 HG3 0.02 -0.05 -0.15 -0.04 1.46 1.24 1blkA11 LYS 65 HD2 -0.20 -0.08 0.14 -0.04 1.69 1.50 1blkA11 LYS 65 HD3 -0.08 0.10 0.06 -0.04 1.68 1.72 1blkA11 LYS 65 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1blkA11 LYS 65 HE3 0.13 -0.08 -0.02 -0.04 2.99 2.97 1blkA11 HIS 66 H -0.34 0.18 0.08 -0.55 8.41 7.79 1blkA11 HIS 66 HA -0.09 0.37 0.96 -0.75 4.63 5.11 1blkA11 HIS 66 HB2 -0.14 0.00 0.11 -0.04 3.26 3.19 1blkA11 HIS 66 HB3 -0.09 -0.02 0.02 -0.04 3.20 3.08 1blkA11 HIS 66 HD2 -0.03 -0.01 -0.10 -0.04 6.97 6.79 1blkA11 HIS 66 HE1 -0.04 -0.01 -0.12 -0.04 7.75 7.54 1blkA11 TYR 67 H 0.07 0.73 0.18 -0.55 8.29 8.72 1blkA11 TYR 67 HA 0.01 0.17 0.83 -0.75 4.56 4.81 1blkA11 TYR 67 HB2 -0.07 0.00 0.16 -0.04 3.06 3.11 1blkA11 TYR 67 HB3 -0.02 0.04 -0.00 -0.04 2.98 2.95 1blkA11 TYR 67 HD2 -0.12 0.06 -0.08 -0.04 7.15 6.97 1blkA11 TYR 67 HE2 -0.08 0.04 -0.05 -0.04 6.85 6.72 1blkA11 LYS 68 H 0.06 0.25 0.08 -0.55 8.42 8.26 1blkA11 LYS 68 HA 0.10 -0.05 0.56 -0.75 4.32 4.17 1blkA11 LYS 68 HB2 0.03 0.06 0.02 -0.04 1.87 1.95 1blkA11 LYS 68 HB3 0.03 -0.04 0.10 -0.04 1.79 1.84 1blkA11 LYS 68 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1blkA11 LYS 68 HG3 0.00 0.02 0.11 -0.04 1.46 1.55 1blkA11 LYS 68 HD2 0.01 0.03 0.12 -0.04 1.69 1.81 1blkA11 LYS 68 HD3 0.03 -0.06 0.26 -0.04 1.68 1.87 1blkA11 LYS 68 HE2 -0.07 0.06 0.09 -0.04 2.99 3.02 1blkA11 LYS 68 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 1blkA11 ILE 69 H 0.15 0.22 0.16 -0.55 8.25 8.22 1blkA11 ILE 69 HA 0.07 0.28 0.85 -0.75 4.18 4.63 1blkA11 ILE 69 HB 0.30 0.02 -0.10 -0.04 1.89 2.07 1blkA11 ILE 69 HG12 0.28 -0.10 -0.15 -0.04 1.49 1.48 1blkA11 ILE 69 HG13 0.09 -0.00 -0.11 -0.04 1.21 1.15 1blkA11 ILE 69 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.87 1blkA11 ILE 69 HD13 0.16 0.04 -0.14 -0.04 0.88 0.90 1blkA11 ARG 70 H -0.09 0.57 0.35 -0.55 8.46 8.74 1blkA11 ARG 70 HA 0.09 0.04 0.79 -0.75 4.34 4.50 1blkA11 ARG 70 HB2 -0.55 0.08 0.08 -0.04 1.90 1.47 1blkA11 ARG 70 HB3 0.04 -0.00 -0.11 -0.04 1.80 1.69 1blkA11 ARG 70 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1blkA11 ARG 70 HG3 -0.15 0.08 -0.06 -0.04 1.67 1.49 1blkA11 ARG 70 HD2 0.10 0.00 -0.06 -0.04 3.22 3.23 1blkA11 ARG 70 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 1blkA11 SER 71 H 0.11 0.11 0.08 -0.55 8.46 8.21 1blkA11 SER 71 HA -0.14 0.45 1.10 -0.75 4.49 5.15 1blkA11 SER 71 HB2 -0.10 0.00 0.07 -0.04 3.95 3.89 1blkA11 SER 71 HB3 0.01 0.01 0.09 -0.04 3.93 4.01 1blkA11 LEU 72 H -0.05 0.42 -0.07 -0.55 8.37 8.13 1blkA11 LEU 72 HA 0.04 0.15 0.77 -0.75 4.35 4.56 1blkA11 LEU 72 HB2 0.01 -0.16 -0.20 -0.04 1.64 1.25 1blkA11 LEU 72 HB3 0.03 0.00 -0.07 -0.04 1.64 1.57 1blkA11 LEU 72 HG 0.13 0.04 -0.21 -0.04 1.64 1.55 1blkA11 LEU 72 HD13 0.28 0.00 -0.48 -0.04 0.93 0.69 1blkA11 LEU 72 HD23 0.18 0.08 -0.60 -0.04 0.89 0.51 1blkA11 ASP 73 H 0.01 0.18 0.14 -0.55 8.40 8.18 1blkA11 ASP 73 HA -0.01 0.15 0.37 -0.75 4.63 4.39 1blkA11 ASP 73 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 1blkA11 ASP 73 HB3 0.01 0.05 0.13 -0.04 2.70 2.84 1blkA11 ASN 74 H -0.01 0.04 -0.29 -0.55 8.53 7.72 1blkA11 ASN 74 HA -0.02 0.24 0.77 -0.75 4.76 4.99 1blkA11 ASN 74 HB2 -0.02 0.04 0.14 -0.04 2.88 3.00 1blkA11 ASN 74 HB3 -0.01 0.06 -0.15 -0.04 2.79 2.65 1blkA11 ASN 74 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1blkA11 ASN 74 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 1blkA11 GLY 75 H -0.02 0.22 -0.26 -0.55 8.43 7.82 1blkA11 GLY 75 HA2 -0.02 0.16 0.42 -0.51 4.01 4.06 1blkA11 GLY 75 HA3 -0.02 0.01 0.18 -0.51 4.01 3.67 1blkA11 GLY 76 H -0.05 -0.00 0.08 -0.55 8.43 7.91 1blkA11 GLY 76 HA2 -0.20 0.05 0.51 -0.51 4.01 3.85 1blkA11 GLY 76 HA3 -0.02 0.19 0.61 -0.51 4.01 4.28 1blkA11 TYR 77 H 0.16 0.79 0.55 -0.55 8.29 9.25 1blkA11 TYR 77 HA 0.15 0.44 0.94 -0.75 4.56 5.33 1blkA11 TYR 77 HB2 0.14 -0.09 -0.21 -0.04 3.06 2.86 1blkA11 TYR 77 HB3 0.13 -0.03 -0.09 -0.04 2.98 2.95 1blkA11 TYR 77 HD2 0.09 -0.07 -0.39 -0.04 7.15 6.74 1blkA11 TYR 77 HE2 0.11 -0.00 -0.03 -0.04 6.85 6.88 1blkA11 TYR 78 H 0.25 0.44 0.28 -0.55 8.29 8.71 1blkA11 TYR 78 HA 0.20 0.15 0.70 -0.75 4.56 4.86 1blkA11 TYR 78 HB2 0.06 0.13 0.02 -0.04 3.06 3.23 1blkA11 TYR 78 HB3 0.06 0.03 -0.26 -0.04 2.98 2.77 1blkA11 TYR 78 HD2 0.06 -0.03 -0.47 -0.04 7.15 6.68 1blkA11 TYR 78 HE2 0.05 -0.00 -0.18 -0.04 6.85 6.68 1blkA11 ILE 79 H 0.32 0.31 0.18 -0.55 8.25 8.50 1blkA11 ILE 79 HA -0.04 0.32 0.90 -0.75 4.18 4.60 1blkA11 ILE 79 HB 0.16 -0.02 -0.06 -0.04 1.89 1.94 1blkA11 ILE 79 HG12 0.28 -0.03 -0.05 -0.04 1.49 1.65 1blkA11 ILE 79 HG13 0.25 -0.06 0.12 -0.04 1.21 1.48 1blkA11 ILE 79 HG23 0.13 0.00 -0.34 -0.04 0.93 0.69 1blkA11 ILE 79 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 1blkA11 SER 80 H 0.26 0.18 0.24 -0.55 8.46 8.59 1blkA11 SER 80 HA 0.20 0.28 0.95 -0.75 4.49 5.17 1blkA11 SER 80 HB2 0.16 -0.02 0.12 -0.04 3.95 4.16 1blkA11 SER 80 HB3 0.13 0.01 0.07 -0.04 3.93 4.09 1blkA11 PRO 81 HA -0.09 0.09 0.15 -0.51 4.44 4.08 1blkA11 PRO 81 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 1blkA11 PRO 81 HB3 -0.15 0.04 0.06 -0.04 2.02 1.92 1blkA11 PRO 81 HG2 0.07 0.04 0.04 -0.04 2.03 2.14 1blkA11 PRO 81 HG3 0.16 0.06 0.03 -0.04 2.03 2.24 1blkA11 PRO 81 HD2 0.13 0.09 0.20 -0.04 3.68 4.06 1blkA11 PRO 81 HD3 0.27 0.28 0.16 -0.04 3.65 4.32 1blkA11 ARG 82 H 0.06 0.04 -0.55 -0.55 8.46 7.45 1blkA11 ARG 82 HA -0.03 0.13 0.49 -0.75 4.34 4.18 1blkA11 ARG 82 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 1blkA11 ARG 82 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1blkA11 ARG 82 HG2 0.06 -0.01 -0.10 -0.04 1.67 1.58 1blkA11 ARG 82 HG3 0.04 0.04 -0.08 -0.04 1.67 1.64 1blkA11 ARG 82 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 1blkA11 ARG 82 HD3 0.07 -0.09 -0.03 -0.04 3.22 3.13 1blkA11 ILE 83 H 0.02 0.48 -0.18 -0.55 8.25 8.02 1blkA11 ILE 83 HA -0.25 0.07 0.72 -0.75 4.18 3.97 1blkA11 ILE 83 HB -0.27 0.03 0.01 -0.04 1.89 1.63 1blkA11 ILE 83 HG12 0.07 -0.11 -0.07 -0.04 1.49 1.34 1blkA11 ILE 83 HG13 0.15 -0.03 0.18 -0.04 1.21 1.47 1blkA11 ILE 83 HG23 -0.14 0.03 -0.10 -0.04 0.93 0.68 1blkA11 ILE 83 HD13 0.04 0.02 -0.06 -0.04 0.88 0.83 1blkA11 THR 84 H -0.43 0.22 0.18 -0.55 8.28 7.71 1blkA11 THR 84 HA 0.01 0.20 1.01 -0.75 4.39 4.86 1blkA11 THR 84 HB -0.17 -0.01 -0.02 -0.04 4.32 4.08 1blkA11 THR 84 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 1blkA11 PHE 85 H 0.10 0.70 0.42 -0.55 8.34 9.01 1blkA11 PHE 85 HA 0.00 0.16 0.76 -0.75 4.62 4.79 1blkA11 PHE 85 HB2 0.09 -0.01 -0.08 -0.04 3.15 3.12 1blkA11 PHE 85 HB3 0.03 -0.11 -0.05 -0.04 3.06 2.89 1blkA11 PHE 85 HD2 -0.00 -0.05 -0.16 -0.04 7.28 7.03 1blkA11 PHE 85 HE2 -0.19 -0.03 -0.07 -0.04 7.38 7.05 1blkA11 PHE 85 HZ -0.73 -0.02 -0.02 -0.04 7.32 6.50 1blkA11 PRO 86 HA 0.06 0.11 0.51 -0.51 4.44 4.62 1blkA11 PRO 86 HB2 0.07 0.00 -0.01 -0.04 2.28 2.30 1blkA11 PRO 86 HB3 0.05 0.07 0.06 -0.04 2.02 2.15 1blkA11 PRO 86 HG2 0.09 -0.02 0.10 -0.04 2.03 2.16 1blkA11 PRO 86 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 1blkA11 PRO 86 HD2 0.27 0.06 0.22 -0.04 3.68 4.19 1blkA11 PRO 86 HD3 0.12 0.22 0.14 -0.04 3.65 4.09 1blkA11 THR 87 H 0.16 0.13 0.10 -0.55 8.28 8.13 1blkA11 THR 87 HA 0.42 0.34 0.81 -0.75 4.39 5.21 1blkA11 THR 87 HB 0.09 0.15 -0.07 -0.04 4.32 4.45 1blkA11 THR 87 HG23 0.04 -0.08 -0.07 -0.04 1.22 1.07 1blkA11 LEU 88 H -0.09 0.26 0.12 -0.55 8.37 8.11 1blkA11 LEU 88 HA -0.13 0.16 0.26 -0.75 4.35 3.89 1blkA11 LEU 88 HB2 -0.06 0.04 0.02 -0.04 1.64 1.60 1blkA11 LEU 88 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 1blkA11 LEU 88 HG -1.17 0.03 -0.00 -0.04 1.64 0.46 1blkA11 LEU 88 HD13 -0.28 0.02 -0.04 -0.04 0.93 0.59 1blkA11 LEU 88 HD23 -0.50 0.01 -0.11 -0.04 0.89 0.24 1blkA11 GLN 89 H -0.01 0.09 -0.25 -0.55 8.47 7.76 1blkA11 GLN 89 HA -0.25 0.14 0.47 -0.75 4.36 3.97 1blkA11 GLN 89 HB2 -0.01 0.07 0.02 -0.04 2.15 2.19 1blkA11 GLN 89 HB3 0.23 0.07 0.06 -0.04 2.02 2.34 1blkA11 GLN 89 HG2 0.04 0.08 0.02 -0.04 2.40 2.51 1blkA11 GLN 89 HG3 0.01 -0.14 0.07 -0.04 2.39 2.29 1blkA11 GLN 89 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 1blkA11 GLN 89 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1blkA11 ALA 90 H -0.05 0.08 -0.39 -0.55 8.40 7.49 1blkA11 ALA 90 HA -0.14 0.13 0.46 -0.75 4.34 4.04 1blkA11 ALA 90 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 1blkA11 LEU 91 H -0.27 0.14 -0.48 -0.55 8.37 7.22 1blkA11 LEU 91 HA -1.81 0.15 0.53 -0.75 4.35 2.46 1blkA11 LEU 91 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 1blkA11 LEU 91 HB3 -0.14 -0.01 0.16 -0.04 1.64 1.62 1blkA11 LEU 91 HG 0.15 -0.01 -0.14 -0.04 1.64 1.60 1blkA11 LEU 91 HD13 0.21 -0.00 -0.17 -0.04 0.93 0.93 1blkA11 LEU 91 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 1blkA11 VAL 92 H -0.41 0.55 -0.05 -0.55 8.24 7.79 1blkA11 VAL 92 HA -0.29 0.06 0.11 -0.75 4.13 3.25 1blkA11 VAL 92 HB -0.91 0.06 0.03 -0.04 2.12 1.26 1blkA11 VAL 92 HG13 -1.12 -0.00 -0.08 -0.04 0.97 -0.27 1blkA11 VAL 92 HG23 -0.94 -0.05 -0.05 -0.04 0.95 -0.14 1blkA11 GLN 93 H -0.37 0.25 -0.39 -0.55 8.47 7.41 1blkA11 GLN 93 HA -0.24 0.06 0.32 -0.75 4.36 3.74 1blkA11 GLN 93 HB2 -0.14 -0.01 0.06 -0.04 2.15 2.01 1blkA11 GLN 93 HB3 -0.19 0.16 0.14 -0.04 2.02 2.09 1blkA11 GLN 93 HG2 -0.19 0.16 0.13 -0.04 2.40 2.46 1blkA11 GLN 93 HG3 -0.11 0.03 -0.19 -0.04 2.39 2.07 1blkA11 GLN 93 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.83 1blkA11 GLN 93 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.57 1blkA11 HIS 94 H -0.34 0.27 -0.32 -0.55 8.41 7.47 1blkA11 HIS 94 HA -0.21 0.04 0.22 -0.75 4.63 3.93 1blkA11 HIS 94 HB2 -0.38 0.08 0.14 -0.04 3.26 3.07 1blkA11 HIS 94 HB3 -0.77 0.10 0.14 -0.04 3.20 2.63 1blkA11 HIS 94 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 1blkA11 HIS 94 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.57 1blkA11 TYR 95 H -0.36 0.41 -0.14 -0.55 8.29 7.65 1blkA11 TYR 95 HA -0.11 0.31 0.52 -0.75 4.56 4.52 1blkA11 TYR 95 HB2 -0.31 0.02 0.01 -0.04 3.06 2.74 1blkA11 TYR 95 HB3 -0.25 -0.13 0.07 -0.04 2.98 2.63 1blkA11 TYR 95 HD2 -0.11 0.06 -0.01 -0.04 7.15 7.05 1blkA11 TYR 95 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.78 1blkA11 SER 96 H -0.22 0.21 -0.69 -0.55 8.46 7.21 1blkA11 SER 96 HA -0.21 0.05 0.71 -0.75 4.49 4.29 1blkA11 SER 96 HB2 -0.19 0.08 0.04 -0.04 3.95 3.84 1blkA11 SER 96 HB3 -0.17 -0.04 0.13 -0.04 3.93 3.81 1blkA11 LYS 97 H -0.20 0.33 -0.32 -0.55 8.42 7.68 1blkA11 LYS 97 HA -0.11 0.20 0.91 -0.75 4.32 4.57 1blkA11 LYS 97 HB2 -0.25 0.14 0.15 -0.04 1.87 1.87 1blkA11 LYS 97 HB3 -0.16 -0.08 -0.04 -0.04 1.79 1.47 1blkA11 LYS 97 HG2 -0.14 -0.07 -0.01 -0.04 1.46 1.20 1blkA11 LYS 97 HG3 -0.11 -0.01 0.02 -0.04 1.46 1.31 1blkA11 LYS 97 HD2 -0.13 0.05 -0.34 -0.04 1.69 1.23 1blkA11 LYS 97 HD3 -0.18 0.30 -0.05 -0.04 1.68 1.71 1blkA11 LYS 97 HE2 -0.09 -0.05 -0.04 -0.04 2.99 2.77 1blkA11 LYS 97 HE3 -0.11 -0.05 -0.04 -0.04 2.99 2.74 1blkA11 LYS 98 H -0.15 0.43 0.13 -0.55 8.42 8.27 1blkA11 LYS 98 HA -0.04 0.07 0.48 -0.75 4.32 4.08 1blkA11 LYS 98 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.82 1blkA11 LYS 98 HB3 -0.07 0.17 -0.19 -0.04 1.79 1.67 1blkA11 LYS 98 HG2 -0.10 0.02 -0.10 -0.04 1.46 1.25 1blkA11 LYS 98 HG3 -0.12 0.08 -0.07 -0.04 1.46 1.30 1blkA11 LYS 98 HD2 0.02 0.04 -0.14 -0.04 1.69 1.58 1blkA11 LYS 98 HD3 0.03 -0.14 -0.53 -0.04 1.68 1.00 1blkA11 LYS 98 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.86 1blkA11 LYS 98 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1blkA11 GLY 99 H 0.02 0.18 0.08 -0.55 8.43 8.16 1blkA11 GLY 99 HA2 0.12 0.10 0.34 -0.51 4.01 4.07 1blkA11 GLY 99 HA3 0.06 0.09 0.23 -0.51 4.01 3.87 1blkA11 ASP 100 H 0.07 0.13 -0.11 -0.55 8.40 7.94 1blkA11 ASP 100 HA 0.08 0.05 0.30 -0.75 4.63 4.30 1blkA11 ASP 100 HB2 0.15 0.10 -0.48 -0.04 2.71 2.43 1blkA11 ASP 100 HB3 0.21 0.15 0.06 -0.04 2.70 3.09 1blkA11 GLY 101 H 0.13 0.06 -1.13 -0.55 8.43 6.94 1blkA11 GLY 101 HA2 0.07 0.12 0.51 -0.51 4.01 4.21 1blkA11 GLY 101 HA3 0.10 0.00 0.20 -0.51 4.01 3.81 1blkA11 LEU 102 H 0.00 0.00 -0.12 -0.55 8.37 7.71 1blkA11 LEU 102 HA -0.23 0.20 0.63 -0.75 4.35 4.20 1blkA11 LEU 102 HB2 -0.14 -0.02 -0.16 -0.04 1.64 1.28 1blkA11 LEU 102 HB3 -0.46 -0.08 0.05 -0.04 1.64 1.11 1blkA11 LEU 102 HG -0.43 0.10 0.01 -0.04 1.64 1.29 1blkA11 LEU 102 HD13 -0.84 0.01 -0.06 -0.04 0.93 0.00 1blkA11 LEU 102 HD23 -0.99 -0.00 -0.15 -0.04 0.89 -0.29 1blkA11 CYS 103 H 0.01 0.11 0.05 -0.55 8.50 8.12 1blkA11 CYS 103 HA 0.07 0.14 0.43 -0.75 4.58 4.47 1blkA11 CYS 103 HB2 0.06 0.03 -0.04 -0.04 2.97 2.98 1blkA11 CYS 103 HB3 0.12 -0.00 0.04 -0.04 2.97 3.09 1blkA11 GLN 104 H 0.07 0.15 -0.08 -0.55 8.47 8.06 1blkA11 GLN 104 HA 0.05 0.04 0.58 -0.75 4.36 4.27 1blkA11 GLN 104 HB2 0.09 -0.11 -0.10 -0.04 2.15 1.99 1blkA11 GLN 104 HB3 0.07 0.23 -0.26 -0.04 2.02 2.02 1blkA11 GLN 104 HG2 0.04 0.24 -0.18 -0.04 2.40 2.46 1blkA11 GLN 104 HG3 0.04 -0.07 -0.16 -0.04 2.39 2.16 1blkA11 GLN 104 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1blkA11 GLN 104 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1blkA11 LYS 105 H 0.03 0.08 -0.01 -0.55 8.42 7.97 1blkA11 LYS 105 HA -0.03 0.07 0.29 -0.75 4.32 3.90 1blkA11 LYS 105 HB2 -0.04 0.27 -0.18 -0.04 1.87 1.88 1blkA11 LYS 105 HB3 0.00 -0.25 0.00 -0.04 1.79 1.50 1blkA11 LYS 105 HG2 -0.06 0.22 -0.57 -0.04 1.46 1.01 1blkA11 LYS 105 HG3 -0.05 0.11 -0.36 -0.04 1.46 1.12 1blkA11 LYS 105 HD2 -0.00 -0.15 -0.03 -0.04 1.69 1.46 1blkA11 LYS 105 HD3 -0.03 0.09 -0.21 -0.04 1.68 1.50 1blkA11 LYS 105 HE2 -0.03 0.12 -0.05 -0.04 2.99 3.00 1blkA11 LYS 105 HE3 -0.02 -0.17 -0.00 -0.04 2.99 2.76 1blkA11 LEU 106 H -0.22 0.42 0.12 -0.55 8.37 8.14 1blkA11 LEU 106 HA -0.25 0.15 0.45 -0.75 4.35 3.95 1blkA11 LEU 106 HB2 -0.29 0.03 0.04 -0.04 1.64 1.38 1blkA11 LEU 106 HB3 -0.36 -0.03 -0.06 -0.04 1.64 1.15 1blkA11 LEU 106 HG -0.47 0.13 -0.28 -0.04 1.64 0.99 1blkA11 LEU 106 HD13 -0.65 -0.03 -0.08 -0.04 0.93 0.13 1blkA11 LEU 106 HD23 -1.89 0.01 -0.10 -0.04 0.89 -1.14 1blkA11 THR 107 H -0.06 0.09 0.08 -0.55 8.28 7.84 1blkA11 THR 107 HA -0.05 0.25 0.93 -0.75 4.39 4.76 1blkA11 THR 107 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1blkA11 THR 107 HG23 -0.01 0.08 -0.13 -0.04 1.22 1.12 1blkA11 LEU 108 H 0.00 0.06 -0.10 -0.55 8.37 7.78 1blkA11 LEU 108 HA -0.01 0.27 0.80 -0.75 4.35 4.66 1blkA11 LEU 108 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1blkA11 LEU 108 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.55 1blkA11 LEU 108 HG -0.01 0.20 -0.39 -0.04 1.64 1.40 1blkA11 LEU 108 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1blkA11 LEU 108 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1blkA11 PRO 109 HA 0.09 -0.17 0.56 -0.51 4.44 4.41 1blkA11 PRO 109 HB2 0.15 -0.07 -0.19 -0.04 2.28 2.12 1blkA11 PRO 109 HB3 0.11 0.01 0.02 -0.04 2.02 2.13 1blkA11 PRO 109 HG2 0.06 -0.05 -0.02 -0.04 2.03 1.98 1blkA11 PRO 109 HG3 -0.06 0.05 -0.05 -0.04 2.03 1.94 1blkA11 PRO 109 HD2 0.01 0.10 0.06 -0.04 3.68 3.80 1blkA11 PRO 109 HD3 -0.04 0.22 -0.15 -0.04 3.65 3.63 1blkA11 CYS 110 H 0.07 0.26 0.63 -0.55 8.50 8.92 1blkA11 CYS 110 HA 0.05 0.01 0.37 -0.75 4.58 4.27 1blkA11 CYS 110 HB2 0.09 0.10 -0.07 -0.04 2.97 3.04 1blkA11 CYS 110 HB3 0.07 -0.03 -0.12 -0.04 2.97 2.86 1blkA11 VAL 111 H 0.04 0.11 0.02 -0.55 8.24 7.86 1blkA11 VAL 111 HA 0.03 0.03 0.34 -0.75 4.13 3.77 1blkA11 VAL 111 HB 0.02 0.01 0.07 -0.04 2.12 2.19 1blkA11 VAL 111 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1blkA11 VAL 111 HG23 0.03 0.01 -0.02 -0.04 0.95 0.92 1blkA11 ASN 112 H 0.03 0.06 0.19 -0.55 8.53 8.27 1blkA11 ASN 112 HA 0.06 0.06 0.42 -0.75 4.76 4.55 1blkA11 ASN 112 HB2 0.03 -0.03 0.02 -0.04 2.88 2.86 1blkA11 ASN 112 HB3 0.04 0.02 -0.03 -0.04 2.79 2.79 1blkA11 ASN 112 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 1blkA11 ASN 112 HD22 0.01 0.08 -0.03 -0.04 7.74 7.77 1blkA11 LEU 113 H 0.06 0.11 0.10 -0.55 8.37 8.10 1blkA11 LEU 113 HA 0.03 0.11 0.57 -0.75 4.35 4.31 1blkA11 LEU 113 HB2 0.04 0.01 0.11 -0.04 1.64 1.77 1blkA11 LEU 113 HB3 0.03 0.00 0.20 -0.04 1.64 1.83 1blkA11 LEU 113 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 1blkA11 LEU 113 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1blkA11 LEU 113 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1blkA11 ALA 114 H 0.02 0.29 0.11 -0.55 8.40 8.28 1blkA11 ALA 114 HA 0.02 0.12 0.26 -0.75 4.34 3.98 1blkA11 ALA 114 HB3 0.01 0.03 0.05 -0.04 1.41 1.46