============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 6 0.900 -13.529 6.476 8.661 -99.200 -91.000 TRP 11 1.040 -8.919 7.960 -0.517 -99.200 -91.000 TRP6 11 1.020 -10.003 9.058 -2.349 -99.200 -91.000 TYR 12 0.840 0.239 9.669 -4.666 -99.200 -91.000 HIS 13 0.900 -6.925 4.956 -3.192 -99.200 -91.000 HIS 23 0.900 12.225 -0.012 -9.569 -99.200 -91.000 PHE 34 1.000 3.668 2.189 4.387 -99.200 -91.000 TYR 45 0.840 -4.638 2.572 -8.669 -99.200 -91.000 PHE 49 1.000 2.347 -2.508 2.666 -99.200 -91.000 HIS 57 0.900 5.879 -3.894 -3.639 -99.200 -91.000 PHE 74 1.000 -9.442 -5.754 2.076 -99.200 -91.000 TYR 83 0.840 -9.497 -3.983 7.873 -99.200 -91.000 TYR 84 0.840 0.408 -4.655 5.840 -99.200 -91.000 HIS 87 0.900 -4.790 -4.929 13.815 -99.200 -91.000 TYR 90 0.840 5.798 -7.320 8.551 -99.200 -91.000 TYR 97 0.840 7.956 7.287 8.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fciA1 GLY 1 HA2 -0.12 -0.04 0.14 -0.51 4.01 3.48 2fciA1 GLY 1 HA3 -0.11 -0.16 0.21 -0.51 4.01 3.44 2fciA1 SER 2 H -0.04 -0.01 0.08 -0.55 8.46 7.95 2fciA1 SER 2 HA -0.04 0.01 0.42 -0.75 4.49 4.13 2fciA1 SER 2 HB2 0.04 -0.02 0.04 -0.04 3.95 3.97 2fciA1 SER 2 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2fciA1 PRO 3 HA -0.87 0.07 0.36 -0.51 4.44 3.49 2fciA1 PRO 3 HB2 0.05 -0.10 0.01 -0.04 2.28 2.20 2fciA1 PRO 3 HB3 0.19 -0.02 0.06 -0.04 2.02 2.21 2fciA1 PRO 3 HG2 0.08 0.14 -0.13 -0.04 2.03 2.08 2fciA1 PRO 3 HG3 0.09 -0.02 0.00 -0.04 2.03 2.06 2fciA1 PRO 3 HD2 -0.01 0.04 -0.00 -0.04 3.68 3.66 2fciA1 PRO 3 HD3 0.04 0.05 0.12 -0.04 3.65 3.81 2fciA1 GLY 4 H -0.13 0.00 0.02 -0.55 8.43 7.77 2fciA1 GLY 4 HA2 0.01 0.29 0.71 -0.51 4.01 4.51 2fciA1 GLY 4 HA3 0.01 -0.10 0.36 -0.51 4.01 3.78 2fciA1 ILE 5 H 0.10 0.10 -0.00 -0.55 8.25 7.90 2fciA1 ILE 5 HA 0.09 -0.05 0.18 -0.75 4.18 3.65 2fciA1 ILE 5 HB 0.13 0.33 -0.45 -0.04 1.89 1.86 2fciA1 ILE 5 HG12 0.15 0.02 -0.17 -0.04 1.49 1.44 2fciA1 ILE 5 HG13 0.20 -0.06 -0.16 -0.04 1.21 1.16 2fciA1 ILE 5 HG23 -0.41 0.00 -0.14 -0.04 0.93 0.34 2fciA1 ILE 5 HD13 0.17 0.02 -0.38 -0.04 0.88 0.64 2fciA1 HIS 6 H 0.25 0.42 -0.91 -0.55 8.41 7.62 2fciA1 HIS 6 HA -0.01 0.14 0.74 -0.75 4.63 4.75 2fciA1 HIS 6 HB2 -0.00 -0.01 0.14 -0.04 3.26 3.34 2fciA1 HIS 6 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.15 2fciA1 HIS 6 HD2 -0.01 -0.05 -0.03 -0.04 6.97 6.84 2fciA1 HIS 6 HE1 0.03 -0.10 -0.07 -0.04 7.75 7.56 2fciA1 GLU 7 H 0.13 0.11 0.02 -0.55 8.60 8.32 2fciA1 GLU 7 HA 0.04 0.07 0.40 -0.75 4.29 4.05 2fciA1 GLU 7 HB2 0.04 -0.09 0.10 -0.04 2.09 2.10 2fciA1 GLU 7 HB3 0.03 0.05 0.04 -0.04 1.99 2.06 2fciA1 GLU 7 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 2fciA1 GLU 7 HG3 0.04 -0.05 0.02 -0.04 2.34 2.32 2fciA1 SER 8 H 0.06 -0.16 -0.23 -0.55 8.46 7.58 2fciA1 SER 8 HA 0.03 0.25 0.47 -0.75 4.49 4.48 2fciA1 SER 8 HB2 0.06 -0.16 0.07 -0.04 3.95 3.89 2fciA1 SER 8 HB3 0.04 0.19 0.06 -0.04 3.93 4.18 2fciA1 LYS 9 H 0.06 0.03 0.05 -0.55 8.42 8.00 2fciA1 LYS 9 HA 0.10 0.15 0.33 -0.75 4.32 4.16 2fciA1 LYS 9 HB2 0.03 0.18 -0.72 -0.04 1.87 1.32 2fciA1 LYS 9 HB3 0.05 -0.08 0.01 -0.04 1.79 1.73 2fciA1 LYS 9 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 2fciA1 LYS 9 HG3 -0.01 -0.06 0.12 -0.04 1.46 1.47 2fciA1 LYS 9 HD2 -0.01 0.18 -0.15 -0.04 1.69 1.67 2fciA1 LYS 9 HD3 -0.04 -0.10 -0.01 -0.04 1.68 1.49 2fciA1 LYS 9 HE2 -0.09 -0.10 0.06 -0.04 2.99 2.82 2fciA1 LYS 9 HE3 -0.14 -0.17 0.06 -0.04 2.99 2.71 2fciA1 GLU 10 H 0.12 0.10 0.03 -0.55 8.60 8.31 2fciA1 GLU 10 HA 0.12 0.12 0.54 -0.75 4.29 4.32 2fciA1 GLU 10 HB2 0.07 0.04 0.12 -0.04 2.09 2.28 2fciA1 GLU 10 HB3 0.14 -0.02 0.18 -0.04 1.99 2.25 2fciA1 GLU 10 HG2 0.12 0.07 0.00 -0.04 2.34 2.49 2fciA1 GLU 10 HG3 0.14 0.06 -0.05 -0.04 2.34 2.45 2fciA1 TRP 11 H 0.21 0.71 0.22 -0.55 7.97 8.56 2fciA1 TRP 11 HA -0.67 0.06 0.64 -0.75 4.62 3.89 2fciA1 TRP 11 HB2 -0.08 0.14 -0.01 -0.04 3.23 3.24 2fciA1 TRP 11 HB3 -0.16 0.04 -0.00 -0.04 3.23 3.07 2fciA1 TRP 11 HD1 0.10 -0.05 -0.15 -0.04 7.22 7.08 2fciA1 TRP 11 HE1 0.12 -0.02 -0.02 -0.04 10.20 10.24 2fciA1 TRP 11 HE3 -0.08 0.00 -0.03 -0.04 7.59 7.44 2fciA1 TRP 11 HZ2 0.09 -0.01 -0.00 -0.04 7.44 7.47 2fciA1 TRP 11 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.10 2fciA1 TRP 11 HH2 0.06 0.01 0.00 -0.04 7.19 7.21 2fciA1 TYR 12 H 0.07 0.07 -0.22 -0.55 8.29 7.65 2fciA1 TYR 12 HA -0.04 0.09 0.33 -0.75 4.56 4.19 2fciA1 TYR 12 HB2 -0.03 0.02 0.13 -0.04 3.06 3.14 2fciA1 TYR 12 HB3 -0.09 -0.15 0.02 -0.04 2.98 2.72 2fciA1 TYR 12 HD2 -0.01 0.05 0.02 -0.04 7.15 7.17 2fciA1 TYR 12 HE2 0.01 -0.02 0.03 -0.04 6.85 6.82 2fciA1 HIS 13 H -0.49 -0.00 -0.65 -0.55 8.41 6.72 2fciA1 HIS 13 HA -0.28 0.13 0.31 -0.75 4.63 4.04 2fciA1 HIS 13 HB2 -0.20 -0.01 0.11 -0.04 3.26 3.11 2fciA1 HIS 13 HB3 -0.38 -0.03 0.10 -0.04 3.20 2.84 2fciA1 HIS 13 HD2 -0.14 0.11 0.02 -0.04 6.97 6.90 2fciA1 HIS 13 HE1 -2.26 0.07 0.07 -0.04 7.75 5.58 2fciA1 ALA 14 H 0.17 0.38 0.38 -0.55 8.40 8.77 2fciA1 ALA 14 HA 0.09 0.12 0.82 -0.75 4.34 4.61 2fciA1 ALA 14 HB3 0.00 0.04 -0.02 -0.04 1.41 1.38 2fciA1 SER 15 H 0.05 0.21 0.10 -0.55 8.46 8.28 2fciA1 SER 15 HA 0.09 0.06 0.61 -0.75 4.49 4.49 2fciA1 SER 15 HB2 0.03 -0.05 -0.07 -0.04 3.95 3.82 2fciA1 SER 15 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 2fciA1 LEU 16 H 0.14 0.10 0.10 -0.55 8.37 8.16 2fciA1 LEU 16 HA 0.10 0.21 0.78 -0.75 4.35 4.68 2fciA1 LEU 16 HB2 0.29 -0.07 0.23 -0.04 1.64 2.04 2fciA1 LEU 16 HB3 0.31 0.07 -0.12 -0.04 1.64 1.85 2fciA1 LEU 16 HG 0.15 0.17 -0.02 -0.04 1.64 1.90 2fciA1 LEU 16 HD13 0.07 0.03 -0.02 -0.04 0.93 0.96 2fciA1 LEU 16 HD23 0.28 0.04 0.08 -0.04 0.89 1.24 2fciA1 THR 17 H 0.11 0.11 0.17 -0.55 8.28 8.12 2fciA1 THR 17 HA 0.05 0.16 0.63 -0.75 4.39 4.48 2fciA1 THR 17 HB 0.03 -0.10 0.10 -0.04 4.32 4.30 2fciA1 THR 17 HG23 0.04 0.03 0.01 -0.04 1.22 1.27 2fciA1 ARG 18 H 0.04 0.10 0.14 -0.55 8.46 8.18 2fciA1 ARG 18 HA 0.05 0.36 0.55 -0.75 4.34 4.54 2fciA1 ARG 18 HB2 0.03 -0.07 0.22 -0.04 1.90 2.03 2fciA1 ARG 18 HB3 0.03 0.03 0.24 -0.04 1.80 2.05 2fciA1 ARG 18 HG2 0.04 0.03 -0.05 -0.04 1.67 1.65 2fciA1 ARG 18 HG3 0.03 -0.02 0.09 -0.04 1.67 1.74 2fciA1 ARG 18 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 2fciA1 ARG 18 HD3 0.02 0.06 -0.07 -0.04 3.22 3.18 2fciA1 ALA 19 H 0.02 0.24 0.12 -0.55 8.40 8.24 2fciA1 ALA 19 HA -0.02 0.05 0.31 -0.75 4.34 3.92 2fciA1 ALA 19 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 2fciA1 GLN 20 H 0.03 0.02 -0.67 -0.55 8.47 7.29 2fciA1 GLN 20 HA 0.05 0.09 0.30 -0.75 4.36 4.05 2fciA1 GLN 20 HB2 0.02 0.05 0.05 -0.04 2.15 2.22 2fciA1 GLN 20 HB3 0.02 -0.10 0.01 -0.04 2.02 1.90 2fciA1 GLN 20 HG2 0.00 0.03 -0.37 -0.04 2.40 2.03 2fciA1 GLN 20 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 2fciA1 GLN 20 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2fciA1 GLN 20 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2fciA1 ALA 21 H -0.00 0.49 -0.28 -0.55 8.40 8.06 2fciA1 ALA 21 HA -0.06 0.08 0.38 -0.75 4.34 3.98 2fciA1 ALA 21 HB3 -0.08 0.06 -0.08 -0.04 1.41 1.27 2fciA1 GLU 22 H -0.04 0.14 -0.30 -0.55 8.60 7.85 2fciA1 GLU 22 HA -0.16 0.02 0.27 -0.75 4.29 3.66 2fciA1 GLU 22 HB2 -0.10 0.07 0.18 -0.04 2.09 2.20 2fciA1 GLU 22 HB3 -0.13 0.04 -0.03 -0.04 1.99 1.83 2fciA1 GLU 22 HG2 -0.07 0.01 -0.13 -0.04 2.34 2.11 2fciA1 GLU 22 HG3 -0.04 0.03 -0.25 -0.04 2.34 2.04 2fciA1 HIS 23 H 0.02 0.75 -0.08 -0.55 8.41 8.56 2fciA1 HIS 23 HA -0.02 0.03 0.33 -0.75 4.63 4.21 2fciA1 HIS 23 HB2 -0.02 0.11 0.07 -0.04 3.26 3.38 2fciA1 HIS 23 HB3 -0.02 0.03 -0.10 -0.04 3.20 3.07 2fciA1 HIS 23 HD2 -0.00 -0.06 -0.07 -0.04 6.97 6.79 2fciA1 HIS 23 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 2fciA1 MET 24 H 0.03 0.42 -0.29 -0.55 8.47 8.09 2fciA1 MET 24 HA -0.01 0.02 0.32 -0.75 4.52 4.09 2fciA1 MET 24 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.18 2fciA1 MET 24 HB3 -0.05 0.03 0.21 -0.04 2.03 2.18 2fciA1 MET 24 HG2 -0.08 0.01 -0.27 -0.04 2.63 2.25 2fciA1 MET 24 HG3 -0.05 -0.01 -0.07 -0.04 2.56 2.40 2fciA1 MET 24 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.91 2fciA1 LEU 25 H -0.09 0.54 -0.20 -0.55 8.37 8.07 2fciA1 LEU 25 HA -0.13 0.03 0.38 -0.75 4.35 3.87 2fciA1 LEU 25 HB2 -0.18 0.16 0.05 -0.04 1.64 1.63 2fciA1 LEU 25 HB3 -0.24 0.01 -0.24 -0.04 1.64 1.13 2fciA1 LEU 25 HG -0.20 -0.06 -0.42 -0.04 1.64 0.91 2fciA1 LEU 25 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.66 2fciA1 LEU 25 HD23 -0.17 0.02 -0.11 -0.04 0.89 0.59 2fciA1 MET 26 H -0.12 0.54 -0.06 -0.55 8.47 8.28 2fciA1 MET 26 HA -0.06 0.02 0.25 -0.75 4.52 3.97 2fciA1 MET 26 HB2 -0.03 -0.08 0.06 -0.04 2.15 2.06 2fciA1 MET 26 HB3 0.01 0.02 0.11 -0.04 2.03 2.12 2fciA1 MET 26 HG2 0.05 0.05 -0.04 -0.04 2.63 2.65 2fciA1 MET 26 HG3 0.13 -0.07 -0.05 -0.04 2.56 2.53 2fciA1 MET 26 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 2fciA1 ARG 27 H 0.01 0.42 -0.51 -0.55 8.46 7.82 2fciA1 ARG 27 HA 0.01 0.00 0.48 -0.75 4.34 4.08 2fciA1 ARG 27 HB2 0.00 -0.13 0.03 -0.04 1.90 1.76 2fciA1 ARG 27 HB3 0.06 0.08 0.07 -0.04 1.80 1.97 2fciA1 ARG 27 HG2 -0.01 -0.15 -0.04 -0.04 1.67 1.43 2fciA1 ARG 27 HG3 -0.02 0.35 -0.13 -0.04 1.67 1.83 2fciA1 ARG 27 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.00 2fciA1 ARG 27 HD3 -0.02 -0.11 -0.10 -0.04 3.22 2.95 2fciA1 VAL 28 H -0.06 0.25 -0.28 -0.55 8.24 7.60 2fciA1 VAL 28 HA -0.04 -0.10 0.32 -0.75 4.13 3.56 2fciA1 VAL 28 HB -0.06 -0.18 0.03 -0.04 2.12 1.87 2fciA1 VAL 28 HG13 -0.09 0.03 0.16 -0.04 0.97 1.02 2fciA1 VAL 28 HG23 -0.12 0.06 -0.15 -0.04 0.95 0.69 2fciA1 PRO 29 HA -0.01 0.11 0.44 -0.51 4.44 4.48 2fciA1 PRO 29 HB2 0.01 -0.11 0.07 -0.04 2.28 2.21 2fciA1 PRO 29 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2fciA1 PRO 29 HG2 0.00 -0.03 -0.54 -0.04 2.03 1.42 2fciA1 PRO 29 HG3 -0.01 -0.01 -0.28 -0.04 2.03 1.69 2fciA1 PRO 29 HD2 -0.03 0.04 0.09 -0.04 3.68 3.74 2fciA1 PRO 29 HD3 -0.02 0.13 0.10 -0.04 3.65 3.81 2fciA1 ARG 30 H 0.02 0.00 -0.02 -0.55 8.46 7.91 2fciA1 ARG 30 HA 0.03 -0.04 0.47 -0.75 4.34 4.05 2fciA1 ARG 30 HB2 0.16 -0.08 0.18 -0.04 1.90 2.12 2fciA1 ARG 30 HB3 0.18 0.12 0.09 -0.04 1.80 2.15 2fciA1 ARG 30 HG2 0.08 -0.02 0.13 -0.04 1.67 1.82 2fciA1 ARG 30 HG3 0.13 -0.22 0.25 -0.04 1.67 1.79 2fciA1 ARG 30 HD2 0.43 -0.05 0.04 -0.04 3.22 3.60 2fciA1 ARG 30 HD3 0.18 0.04 0.07 -0.04 3.22 3.47 2fciA1 ASP 31 H -0.02 -0.02 0.15 -0.55 8.40 7.97 2fciA1 ASP 31 HA -0.09 0.17 0.30 -0.75 4.63 4.25 2fciA1 ASP 31 HB2 -0.04 -0.09 0.04 -0.04 2.71 2.58 2fciA1 ASP 31 HB3 -0.05 0.00 0.02 -0.04 2.70 2.63 2fciA1 GLY 32 H -0.23 0.89 0.26 -0.55 8.43 8.80 2fciA1 GLY 32 HA2 -0.29 -0.03 0.39 -0.51 4.01 3.57 2fciA1 GLY 32 HA3 -0.25 0.13 0.85 -0.51 4.01 4.22 2fciA1 ALA 33 H -0.62 0.25 -0.18 -0.55 8.40 7.31 2fciA1 ALA 33 HA -0.47 -0.02 0.26 -0.75 4.34 3.35 2fciA1 ALA 33 HB3 -0.38 0.01 -0.22 -0.04 1.41 0.77 2fciA1 PHE 34 H -0.29 0.17 0.05 -0.55 8.34 7.71 2fciA1 PHE 34 HA -0.15 0.62 0.92 -0.75 4.62 5.25 2fciA1 PHE 34 HB2 -0.06 -0.11 0.11 -0.04 3.15 3.04 2fciA1 PHE 34 HB3 -0.05 -0.02 0.03 -0.04 3.06 2.99 2fciA1 PHE 34 HD2 -0.47 0.05 -0.05 -0.04 7.28 6.77 2fciA1 PHE 34 HE2 -0.56 0.14 -0.08 -0.04 7.38 6.85 2fciA1 PHE 34 HZ -0.23 0.06 0.06 -0.04 7.32 7.17 2fciA1 LEU 35 H 0.01 0.31 0.10 -0.55 8.37 8.24 2fciA1 LEU 35 HA -0.10 -0.02 0.43 -0.75 4.35 3.91 2fciA1 LEU 35 HB2 -0.21 0.31 -0.14 -0.04 1.64 1.55 2fciA1 LEU 35 HB3 -0.20 -0.04 -0.20 -0.04 1.64 1.16 2fciA1 LEU 35 HG -0.34 -0.01 -0.42 -0.04 1.64 0.83 2fciA1 LEU 35 HD13 -1.13 0.00 0.02 -0.04 0.93 -0.21 2fciA1 LEU 35 HD23 -0.27 0.01 -0.17 -0.04 0.89 0.42 2fciA1 VAL 36 H -0.07 0.10 0.02 -0.55 8.24 7.74 2fciA1 VAL 36 HA -0.20 0.24 0.82 -0.75 4.13 4.24 2fciA1 VAL 36 HB -0.19 -0.14 0.11 -0.04 2.12 1.87 2fciA1 VAL 36 HG13 -1.13 -0.03 0.05 -0.04 0.97 -0.19 2fciA1 VAL 36 HG23 -0.06 0.01 0.04 -0.04 0.95 0.91 2fciA1 ARG 37 H -0.13 0.17 0.03 -0.55 8.46 7.97 2fciA1 ARG 37 HA 0.11 0.16 0.80 -0.75 4.34 4.65 2fciA1 ARG 37 HB2 0.05 0.28 0.09 -0.04 1.90 2.28 2fciA1 ARG 37 HB3 -0.02 -0.03 -0.11 -0.04 1.80 1.59 2fciA1 ARG 37 HG2 -0.03 -0.05 -0.10 -0.04 1.67 1.45 2fciA1 ARG 37 HG3 -0.03 -0.07 -0.28 -0.04 1.67 1.25 2fciA1 ARG 37 HD2 -0.11 -0.08 -0.51 -0.04 3.22 2.48 2fciA1 ARG 37 HD3 -0.13 -0.03 -0.56 -0.04 3.22 2.46 2fciA1 LYS 38 H 0.20 0.22 0.00 -0.55 8.42 8.29 2fciA1 LYS 38 HA 0.24 0.03 0.53 -0.75 4.32 4.36 2fciA1 LYS 38 HB2 0.13 -0.07 0.06 -0.04 1.87 1.96 2fciA1 LYS 38 HB3 0.06 0.01 0.02 -0.04 1.79 1.83 2fciA1 LYS 38 HG2 -0.19 -0.05 -0.01 -0.04 1.46 1.17 2fciA1 LYS 38 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 2fciA1 LYS 38 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2fciA1 LYS 38 HD3 0.01 0.11 -0.29 -0.04 1.68 1.47 2fciA1 LYS 38 HE2 -0.13 -0.17 -0.03 -0.04 2.99 2.62 2fciA1 LYS 38 HE3 -0.13 -0.02 -0.04 -0.04 2.99 2.77 2fciA1 ARG 39 H 0.12 0.17 0.17 -0.55 8.46 8.36 2fciA1 ARG 39 HA 0.04 0.01 0.58 -0.75 4.34 4.21 2fciA1 ARG 39 HB2 0.07 0.20 0.17 -0.04 1.90 2.31 2fciA1 ARG 39 HB3 0.03 -0.09 0.06 -0.04 1.80 1.76 2fciA1 ARG 39 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2fciA1 ARG 39 HG3 0.04 -0.08 -0.11 -0.04 1.67 1.48 2fciA1 ARG 39 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.05 2fciA1 ARG 39 HD3 0.06 -0.01 -0.21 -0.04 3.22 3.02 2fciA1 ASN 40 H 0.02 0.08 0.13 -0.55 8.53 8.22 2fciA1 ASN 40 HA 0.01 0.14 0.42 -0.75 4.76 4.57 2fciA1 ASN 40 HB2 0.01 -0.08 0.16 -0.04 2.88 2.92 2fciA1 ASN 40 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 2fciA1 ASN 40 HD21 0.00 0.00 0.12 -0.04 7.03 7.11 2fciA1 ASN 40 HD22 0.00 0.00 0.06 -0.04 7.74 7.76 2fciA1 GLU 41 H 0.01 -0.05 -0.76 -0.55 8.60 7.25 2fciA1 GLU 41 HA -0.00 0.11 0.48 -0.75 4.29 4.13 2fciA1 GLU 41 HB2 0.00 0.01 0.06 -0.04 2.09 2.13 2fciA1 GLU 41 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 2fciA1 GLU 41 HG2 -0.01 -0.21 -0.40 -0.04 2.34 1.68 2fciA1 GLU 41 HG3 0.01 0.08 -0.06 -0.04 2.34 2.33 2fciA1 PRO 42 HA -0.02 0.15 0.47 -0.51 4.44 4.53 2fciA1 PRO 42 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2fciA1 PRO 42 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2fciA1 PRO 42 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 2fciA1 PRO 42 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2fciA1 PRO 42 HD2 -0.00 0.06 0.16 -0.04 3.68 3.86 2fciA1 PRO 42 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 2fciA1 ASN 43 H -0.01 0.12 -0.14 -0.55 8.53 7.95 2fciA1 ASN 43 HA -0.05 0.17 0.67 -0.75 4.76 4.80 2fciA1 ASN 43 HB2 -0.02 0.03 -0.26 -0.04 2.88 2.59 2fciA1 ASN 43 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 2fciA1 ASN 43 HD21 -0.04 0.10 0.09 -0.04 7.03 7.14 2fciA1 ASN 43 HD22 -0.03 0.07 0.07 -0.04 7.74 7.81 2fciA1 SER 44 H -0.03 0.22 -0.18 -0.55 8.46 7.92 2fciA1 SER 44 HA 0.01 0.41 0.51 -0.75 4.49 4.67 2fciA1 SER 44 HB2 0.00 -0.06 -0.82 -0.04 3.95 3.02 2fciA1 SER 44 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 2fciA1 TYR 45 H 0.11 0.33 0.21 -0.55 8.29 8.39 2fciA1 TYR 45 HA -0.01 0.06 0.42 -0.75 4.56 4.27 2fciA1 TYR 45 HB2 -0.04 0.02 0.17 -0.04 3.06 3.17 2fciA1 TYR 45 HB3 -0.03 -0.02 0.19 -0.04 2.98 3.08 2fciA1 TYR 45 HD2 -0.04 0.06 0.01 -0.04 7.15 7.14 2fciA1 TYR 45 HE2 0.01 0.03 -0.56 -0.04 6.85 6.30 2fciA1 ALA 46 H -0.09 0.18 0.24 -0.55 8.40 8.19 2fciA1 ALA 46 HA 0.01 0.49 0.66 -0.75 4.34 4.74 2fciA1 ALA 46 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 2fciA1 ILE 47 H -0.01 0.24 0.12 -0.55 8.25 8.05 2fciA1 ILE 47 HA -0.04 0.08 0.77 -0.75 4.18 4.24 2fciA1 ILE 47 HB -0.04 -0.04 0.10 -0.04 1.89 1.86 2fciA1 ILE 47 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 2fciA1 ILE 47 HG13 -0.07 -0.05 -0.66 -0.04 1.21 0.39 2fciA1 ILE 47 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 2fciA1 ILE 47 HD13 -0.10 0.00 -0.12 -0.04 0.88 0.63 2fciA1 SER 48 H -0.10 0.68 0.17 -0.55 8.46 8.66 2fciA1 SER 48 HA -0.59 -0.03 0.38 -0.75 4.49 3.50 2fciA1 SER 48 HB2 -0.17 0.02 0.16 -0.04 3.95 3.92 2fciA1 SER 48 HB3 -0.26 0.05 -0.26 -0.04 3.93 3.43 2fciA1 PHE 49 H -0.58 0.04 0.16 -0.55 8.34 7.42 2fciA1 PHE 49 HA -0.27 0.55 0.95 -0.75 4.62 5.09 2fciA1 PHE 49 HB2 0.03 0.04 -0.12 -0.04 3.15 3.07 2fciA1 PHE 49 HB3 0.04 -0.05 0.11 -0.04 3.06 3.13 2fciA1 PHE 49 HD2 -0.12 -0.01 -0.12 -0.04 7.28 7.00 2fciA1 PHE 49 HE2 -0.60 -0.05 -0.04 -0.04 7.38 6.64 2fciA1 PHE 49 HZ -1.03 0.04 -0.09 -0.04 7.32 6.20 2fciA1 ARG 50 H -0.60 1.20 0.36 -0.55 8.46 8.86 2fciA1 ARG 50 HA -0.04 0.11 1.04 -0.75 4.34 4.69 2fciA1 ARG 50 HB2 -0.16 0.02 -0.19 -0.04 1.90 1.53 2fciA1 ARG 50 HB3 -0.30 -0.11 -0.24 -0.04 1.80 1.11 2fciA1 ARG 50 HG2 -0.11 -0.21 -0.22 -0.04 1.67 1.09 2fciA1 ARG 50 HG3 -0.07 -0.02 -0.05 -0.04 1.67 1.49 2fciA1 ARG 50 HD2 -0.06 0.28 0.00 -0.04 3.22 3.40 2fciA1 ARG 50 HD3 -0.10 0.08 -0.22 -0.04 3.22 2.93 2fciA1 ALA 51 H -0.08 0.82 0.36 -0.55 8.40 8.96 2fciA1 ALA 51 HA -0.15 0.13 0.94 -0.75 4.34 4.51 2fciA1 ALA 51 HB3 -0.41 0.01 0.05 -0.04 1.41 1.02 2fciA1 GLU 52 H -0.00 0.14 0.13 -0.55 8.60 8.32 2fciA1 GLU 52 HA 0.00 0.03 0.42 -0.75 4.29 3.99 2fciA1 GLU 52 HB2 0.06 0.03 0.05 -0.04 2.09 2.20 2fciA1 GLU 52 HB3 0.07 -0.00 0.09 -0.04 1.99 2.10 2fciA1 GLU 52 HG2 0.30 -0.02 0.13 -0.04 2.34 2.71 2fciA1 GLU 52 HG3 0.18 0.06 0.16 -0.04 2.34 2.70 2fciA1 GLY 53 H -0.01 0.18 0.28 -0.55 8.43 8.34 2fciA1 GLY 53 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2fciA1 GLY 53 HA3 0.02 0.04 0.46 -0.51 4.01 4.03 2fciA1 LYS 54 H -0.04 0.51 -0.23 -0.55 8.42 8.11 2fciA1 LYS 54 HA -0.03 0.06 0.58 -0.75 4.32 4.18 2fciA1 LYS 54 HB2 -0.02 0.17 -0.40 -0.04 1.87 1.57 2fciA1 LYS 54 HB3 -0.12 -0.12 -0.15 -0.04 1.79 1.36 2fciA1 LYS 54 HG2 -0.04 -0.00 -0.16 -0.04 1.46 1.21 2fciA1 LYS 54 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 2fciA1 LYS 54 HD2 -0.15 -0.07 -0.06 -0.04 1.69 1.37 2fciA1 LYS 54 HD3 -0.04 0.01 -0.15 -0.04 1.68 1.46 2fciA1 LYS 54 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.92 2fciA1 LYS 54 HE3 -0.15 -0.01 -0.05 -0.04 2.99 2.74 2fciA1 ILE 55 H -0.04 0.20 0.09 -0.55 8.25 7.94 2fciA1 ILE 55 HA 0.02 0.28 1.09 -0.75 4.18 4.81 2fciA1 ILE 55 HB -0.02 -0.07 0.15 -0.04 1.89 1.91 2fciA1 ILE 55 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 2fciA1 ILE 55 HG13 -0.00 0.04 0.00 -0.04 1.21 1.20 2fciA1 ILE 55 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 2fciA1 ILE 55 HD13 0.06 0.12 0.13 -0.04 0.88 1.15 2fciA1 LYS 56 H -0.14 0.41 0.19 -0.55 8.42 8.33 2fciA1 LYS 56 HA -0.59 0.03 0.59 -0.75 4.32 3.59 2fciA1 LYS 56 HB2 -0.17 -0.00 0.11 -0.04 1.87 1.77 2fciA1 LYS 56 HB3 -0.14 -0.03 -0.53 -0.04 1.79 1.06 2fciA1 LYS 56 HG2 -0.07 -0.01 -0.11 -0.04 1.46 1.24 2fciA1 LYS 56 HG3 -0.10 0.01 -0.06 -0.04 1.46 1.27 2fciA1 LYS 56 HD2 -0.12 0.02 -0.12 -0.04 1.69 1.42 2fciA1 LYS 56 HD3 -0.07 -0.02 -0.11 -0.04 1.68 1.44 2fciA1 LYS 56 HE2 -0.08 0.03 -0.50 -0.04 2.99 2.39 2fciA1 LYS 56 HE3 -0.07 -0.08 -0.39 -0.04 2.99 2.41 2fciA1 HIS 57 H -0.48 0.22 0.23 -0.55 8.41 7.83 2fciA1 HIS 57 HA -0.07 0.15 0.68 -0.75 4.63 4.64 2fciA1 HIS 57 HB2 -0.04 -0.12 -0.04 -0.04 3.26 3.02 2fciA1 HIS 57 HB3 -0.02 0.41 0.20 -0.04 3.20 3.75 2fciA1 HIS 57 HD2 -0.06 -0.04 -0.07 -0.04 6.97 6.75 2fciA1 HIS 57 HE1 -0.04 0.37 0.11 -0.04 7.75 8.15 2fciA1 CYS 58 H 0.03 0.17 0.19 -0.55 8.50 8.35 2fciA1 CYS 58 HA 0.01 0.15 0.63 -0.75 4.58 4.62 2fciA1 CYS 58 HB2 -0.03 -0.02 -0.18 -0.04 2.97 2.70 2fciA1 CYS 58 HB3 -0.01 -0.00 0.15 -0.04 2.97 3.06 2fciA1 ARG 59 H 0.00 0.12 0.16 -0.55 8.46 8.19 2fciA1 ARG 59 HA 0.04 0.51 0.65 -0.75 4.34 4.78 2fciA1 ARG 59 HB2 0.03 -0.04 -0.07 -0.04 1.90 1.78 2fciA1 ARG 59 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 2fciA1 ARG 59 HG2 0.00 -0.07 0.15 -0.04 1.67 1.72 2fciA1 ARG 59 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.48 2fciA1 ARG 59 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 2fciA1 ARG 59 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2fciA1 VAL 60 H 0.06 0.15 -0.18 -0.55 8.24 7.71 2fciA1 VAL 60 HA -0.00 0.11 0.81 -0.75 4.13 4.29 2fciA1 VAL 60 HB -0.03 0.05 -0.20 -0.04 2.12 1.90 2fciA1 VAL 60 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.83 2fciA1 VAL 60 HG23 -0.01 0.02 -0.38 -0.04 0.95 0.54 2fciA1 GLN 61 H 0.01 0.65 0.10 -0.55 8.47 8.68 2fciA1 GLN 61 HA -0.00 0.20 0.64 -0.75 4.36 4.45 2fciA1 GLN 61 HB2 0.01 0.16 0.35 -0.04 2.15 2.62 2fciA1 GLN 61 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2fciA1 GLN 61 HG2 0.01 -0.14 0.03 -0.04 2.40 2.25 2fciA1 GLN 61 HG3 0.00 -0.01 0.03 -0.04 2.39 2.38 2fciA1 GLN 61 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.90 2fciA1 GLN 61 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.67 2fciA1 GLN 62 H -0.02 0.20 0.08 -0.55 8.47 8.19 2fciA1 GLN 62 HA -0.01 -0.02 0.81 -0.75 4.36 4.38 2fciA1 GLN 62 HB2 -0.05 0.02 -0.03 -0.04 2.15 2.05 2fciA1 GLN 62 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.88 2fciA1 GLN 62 HG2 -0.07 0.01 0.21 -0.04 2.40 2.51 2fciA1 GLN 62 HG3 -0.11 0.04 -0.03 -0.04 2.39 2.26 2fciA1 GLN 62 HE21 -0.34 0.05 -0.03 -0.04 6.97 6.61 2fciA1 GLN 62 HE22 -1.00 -0.01 -0.03 -0.04 7.69 6.60 2fciA1 GLU 63 H -0.01 0.19 -0.11 -0.55 8.60 8.13 2fciA1 GLU 63 HA -0.02 0.19 0.80 -0.75 4.29 4.51 2fciA1 GLU 63 HB2 -0.00 0.12 0.06 -0.04 2.09 2.24 2fciA1 GLU 63 HB3 0.00 -0.20 0.07 -0.04 1.99 1.82 2fciA1 GLU 63 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 2fciA1 GLU 63 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 2fciA1 GLY 64 H -0.01 0.22 0.07 -0.55 8.43 8.16 2fciA1 GLY 64 HA2 -0.00 0.04 0.44 -0.51 4.01 3.98 2fciA1 GLY 64 HA3 -0.00 0.07 0.40 -0.51 4.01 3.96 2fciA1 GLN 65 H 0.01 0.40 0.35 -0.55 8.47 8.68 2fciA1 GLN 65 HA 0.02 0.00 0.34 -0.75 4.36 3.97 2fciA1 GLN 65 HB2 0.01 0.15 0.49 -0.04 2.15 2.76 2fciA1 GLN 65 HB3 0.01 -0.07 -0.30 -0.04 2.02 1.62 2fciA1 GLN 65 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 2fciA1 GLN 65 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 2fciA1 GLN 65 HE21 0.01 -0.00 -0.28 -0.04 6.97 6.65 2fciA1 GLN 65 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 2fciA1 THR 66 H 0.01 0.28 -0.14 -0.55 8.28 7.88 2fciA1 THR 66 HA 0.02 0.08 0.74 -0.75 4.39 4.48 2fciA1 THR 66 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 2fciA1 THR 66 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 2fciA1 VAL 67 H 0.02 0.09 0.30 -0.55 8.24 8.10 2fciA1 VAL 67 HA 0.01 0.05 0.97 -0.75 4.13 4.41 2fciA1 VAL 67 HB 0.02 0.04 0.10 -0.04 2.12 2.24 2fciA1 VAL 67 HG13 -0.01 0.04 -0.27 -0.04 0.97 0.70 2fciA1 VAL 67 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.93 2fciA1 MET 68 H 0.02 1.18 0.41 -0.55 8.47 9.53 2fciA1 MET 68 HA 0.12 -0.02 0.84 -0.75 4.52 4.71 2fciA1 MET 68 HB2 0.05 -0.02 -0.10 -0.04 2.15 2.05 2fciA1 MET 68 HB3 0.03 0.02 0.06 -0.04 2.03 2.10 2fciA1 MET 68 HG2 0.06 0.32 -0.23 -0.04 2.63 2.75 2fciA1 MET 68 HG3 0.05 -0.15 -0.41 -0.04 2.56 2.01 2fciA1 MET 68 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 2fciA1 LEU 69 H 0.05 0.20 0.15 -0.55 8.37 8.22 2fciA1 LEU 69 HA -0.00 -0.08 0.76 -0.75 4.35 4.28 2fciA1 LEU 69 HB2 -0.05 0.02 0.11 -0.04 1.64 1.68 2fciA1 LEU 69 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 2fciA1 LEU 69 HG -0.17 -0.04 0.02 -0.04 1.64 1.40 2fciA1 LEU 69 HD13 0.03 0.05 -0.20 -0.04 0.93 0.77 2fciA1 LEU 69 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 2fciA1 GLY 70 H -0.02 0.21 0.14 -0.55 8.43 8.22 2fciA1 GLY 70 HA2 0.01 0.13 0.66 -0.51 4.01 4.30 2fciA1 GLY 70 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 2fciA1 ASN 71 H 0.02 0.32 0.06 -0.55 8.53 8.39 2fciA1 ASN 71 HA 0.01 0.02 0.32 -0.75 4.76 4.35 2fciA1 ASN 71 HB2 0.02 -0.02 0.04 -0.04 2.88 2.87 2fciA1 ASN 71 HB3 0.00 0.27 0.45 -0.04 2.79 3.47 2fciA1 ASN 71 HD21 -0.02 0.31 -0.27 -0.04 7.03 7.01 2fciA1 ASN 71 HD22 -0.05 -0.09 -0.24 -0.04 7.74 7.32 2fciA1 SER 72 H 0.08 0.21 -0.00 -0.55 8.46 8.20 2fciA1 SER 72 HA 0.04 0.08 0.51 -0.75 4.49 4.37 2fciA1 SER 72 HB2 0.07 0.13 -0.40 -0.04 3.95 3.72 2fciA1 SER 72 HB3 0.28 -0.03 -0.15 -0.04 3.93 3.99 2fciA1 GLU 73 H 0.01 0.13 0.16 -0.55 8.60 8.35 2fciA1 GLU 73 HA 0.11 0.06 0.75 -0.75 4.29 4.46 2fciA1 GLU 73 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 2fciA1 GLU 73 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 2fciA1 GLU 73 HG2 0.03 0.09 -0.07 -0.04 2.34 2.35 2fciA1 GLU 73 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.25 2fciA1 PHE 74 H 0.17 0.71 0.45 -0.55 8.34 9.11 2fciA1 PHE 74 HA 0.01 0.14 0.75 -0.75 4.62 4.77 2fciA1 PHE 74 HB2 -0.01 -0.07 -0.11 -0.04 3.15 2.92 2fciA1 PHE 74 HB3 0.02 0.02 -0.10 -0.04 3.06 2.96 2fciA1 PHE 74 HD2 0.03 -0.11 -0.41 -0.04 7.28 6.75 2fciA1 PHE 74 HE2 -0.10 0.02 -0.16 -0.04 7.38 7.09 2fciA1 PHE 74 HZ -0.24 0.05 -0.06 -0.04 7.32 7.03 2fciA1 ASP 75 H 0.16 0.11 0.11 -0.55 8.40 8.24 2fciA1 ASP 75 HA 0.08 0.10 0.67 -0.75 4.63 4.73 2fciA1 ASP 75 HB2 0.09 0.06 0.11 -0.04 2.71 2.93 2fciA1 ASP 75 HB3 0.16 -0.08 0.19 -0.04 2.70 2.93 2fciA1 SER 76 H 0.05 0.19 0.29 -0.55 8.46 8.44 2fciA1 SER 76 HA -0.09 0.05 0.36 -0.75 4.49 4.05 2fciA1 SER 76 HB2 -0.02 0.10 -0.00 -0.04 3.95 3.99 2fciA1 SER 76 HB3 0.05 0.20 -0.35 -0.04 3.93 3.79 2fciA1 LEU 77 H -0.64 0.20 0.19 -0.55 8.37 7.57 2fciA1 LEU 77 HA -0.10 0.12 0.56 -0.75 4.35 4.17 2fciA1 LEU 77 HB2 -0.83 0.04 0.18 -0.04 1.64 0.99 2fciA1 LEU 77 HB3 -0.07 0.06 0.01 -0.04 1.64 1.60 2fciA1 LEU 77 HG -0.10 -0.01 -0.12 -0.04 1.64 1.37 2fciA1 LEU 77 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2fciA1 LEU 77 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2fciA1 VAL 78 H -0.14 0.06 0.03 -0.55 8.24 7.64 2fciA1 VAL 78 HA 0.23 0.09 0.29 -0.75 4.13 3.99 2fciA1 VAL 78 HB 0.55 0.05 0.01 -0.04 2.12 2.69 2fciA1 VAL 78 HG13 0.28 0.03 -0.12 -0.04 0.97 1.12 2fciA1 VAL 78 HG23 0.36 -0.01 -0.14 -0.04 0.95 1.12 2fciA1 ASP 79 H 0.16 0.37 -0.66 -0.55 8.40 7.72 2fciA1 ASP 79 HA 0.27 0.00 0.42 -0.75 4.63 4.57 2fciA1 ASP 79 HB2 0.24 0.30 0.22 -0.04 2.71 3.42 2fciA1 ASP 79 HB3 0.45 -0.01 0.04 -0.04 2.70 3.14 2fciA1 LEU 80 H 0.20 0.23 -0.08 -0.55 8.37 8.17 2fciA1 LEU 80 HA 0.20 0.09 0.40 -0.75 4.35 4.28 2fciA1 LEU 80 HB2 -0.40 0.07 -0.06 -0.04 1.64 1.21 2fciA1 LEU 80 HB3 -1.82 0.04 0.03 -0.04 1.64 -0.15 2fciA1 LEU 80 HG -0.23 -0.03 0.09 -0.04 1.64 1.43 2fciA1 LEU 80 HD13 -0.13 0.01 0.05 -0.04 0.93 0.83 2fciA1 LEU 80 HD23 -0.68 0.01 -0.08 -0.04 0.89 0.09 2fciA1 ILE 81 H 0.08 0.48 -0.22 -0.55 8.25 8.03 2fciA1 ILE 81 HA 0.19 0.10 0.31 -0.75 4.18 4.03 2fciA1 ILE 81 HB 0.15 -0.02 0.06 -0.04 1.89 2.04 2fciA1 ILE 81 HG12 0.05 0.14 0.05 -0.04 1.49 1.68 2fciA1 ILE 81 HG13 0.12 -0.08 -0.09 -0.04 1.21 1.11 2fciA1 ILE 81 HG23 0.14 -0.04 -0.02 -0.04 0.93 0.96 2fciA1 ILE 81 HD13 0.14 -0.00 -0.05 -0.04 0.88 0.92 2fciA1 SER 82 H 0.20 0.30 -0.57 -0.55 8.46 7.84 2fciA1 SER 82 HA 0.10 -0.06 0.46 -0.75 4.49 4.24 2fciA1 SER 82 HB2 0.18 0.23 0.51 -0.04 3.95 4.82 2fciA1 SER 82 HB3 0.03 -0.11 0.18 -0.04 3.93 3.99 2fciA1 TYR 83 H 0.35 0.73 0.06 -0.55 8.29 8.88 2fciA1 TYR 83 HA 0.05 0.03 0.36 -0.75 4.56 4.25 2fciA1 TYR 83 HB2 0.20 0.03 0.21 -0.04 3.06 3.46 2fciA1 TYR 83 HB3 0.07 0.05 -0.01 -0.04 2.98 3.05 2fciA1 TYR 83 HD2 0.10 0.08 -0.05 -0.04 7.15 7.24 2fciA1 TYR 83 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 2fciA1 TYR 84 H 0.35 0.43 -0.36 -0.55 8.29 8.17 2fciA1 TYR 84 HA 0.21 0.14 0.35 -0.75 4.56 4.50 2fciA1 TYR 84 HB2 0.14 0.04 0.09 -0.04 3.06 3.28 2fciA1 TYR 84 HB3 0.31 0.01 -0.06 -0.04 2.98 3.20 2fciA1 TYR 84 HD2 0.09 0.04 0.01 -0.04 7.15 7.25 2fciA1 TYR 84 HE2 0.19 0.01 0.01 -0.04 6.85 7.02 2fciA1 GLU 85 H 0.21 0.23 -0.33 -0.55 8.60 8.16 2fciA1 GLU 85 HA 0.03 0.12 0.20 -0.75 4.29 3.89 2fciA1 GLU 85 HB2 -0.04 -0.19 0.04 -0.04 2.09 1.87 2fciA1 GLU 85 HB3 0.06 -0.10 0.26 -0.04 1.99 2.18 2fciA1 GLU 85 HG2 0.03 -0.12 -0.22 -0.04 2.34 1.99 2fciA1 GLU 85 HG3 -0.00 0.30 -0.07 -0.04 2.34 2.52 2fciA1 LYS 86 H 0.08 0.70 0.03 -0.55 8.42 8.68 2fciA1 LYS 86 HA 0.07 -0.02 0.38 -0.75 4.32 3.99 2fciA1 LYS 86 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 2fciA1 LYS 86 HB3 0.03 0.04 -0.00 -0.04 1.79 1.81 2fciA1 LYS 86 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 2fciA1 LYS 86 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 2fciA1 LYS 86 HD2 -0.02 -0.10 0.01 -0.04 1.69 1.54 2fciA1 LYS 86 HD3 -0.09 -0.18 -0.18 -0.04 1.68 1.19 2fciA1 LYS 86 HE2 -0.21 0.02 -0.02 -0.04 2.99 2.73 2fciA1 LYS 86 HE3 -0.04 -0.13 0.02 -0.04 2.99 2.80 2fciA1 HIS 87 H 0.22 0.47 -0.46 -0.55 8.41 8.10 2fciA1 HIS 87 HA 0.03 0.05 0.79 -0.75 4.63 4.75 2fciA1 HIS 87 HB2 0.06 0.22 0.15 -0.04 3.26 3.65 2fciA1 HIS 87 HB3 0.00 -0.08 0.12 -0.04 3.20 3.20 2fciA1 HIS 87 HD2 0.02 0.08 -0.46 -0.04 6.97 6.56 2fciA1 HIS 87 HE1 0.03 -0.07 -0.02 -0.04 7.75 7.65 2fciA1 PRO 88 HA 0.25 0.37 0.54 -0.51 4.44 5.09 2fciA1 PRO 88 HB2 0.08 -0.10 -0.09 -0.04 2.28 2.13 2fciA1 PRO 88 HB3 0.07 0.08 0.18 -0.04 2.02 2.31 2fciA1 PRO 88 HG2 0.02 -0.23 0.10 -0.04 2.03 1.87 2fciA1 PRO 88 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2fciA1 PRO 88 HD2 -0.00 -0.03 0.16 -0.04 3.68 3.77 2fciA1 PRO 88 HD3 0.08 0.40 -0.52 -0.04 3.65 3.57 2fciA1 LEU 89 H 0.05 0.06 -0.03 -0.55 8.37 7.91 2fciA1 LEU 89 HA 0.00 -0.04 0.22 -0.75 4.35 3.78 2fciA1 LEU 89 HB2 -0.01 0.51 -0.13 -0.04 1.64 1.97 2fciA1 LEU 89 HB3 -0.16 -0.26 0.17 -0.04 1.64 1.34 2fciA1 LEU 89 HG -0.10 -0.03 -0.10 -0.04 1.64 1.37 2fciA1 LEU 89 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 2fciA1 LEU 89 HD23 -0.05 0.10 -0.52 -0.04 0.89 0.38 2fciA1 TYR 90 H -0.14 0.09 0.12 -0.55 8.29 7.81 2fciA1 TYR 90 HA 0.07 -0.00 0.38 -0.75 4.56 4.25 2fciA1 TYR 90 HB2 0.18 0.40 -0.50 -0.04 3.06 3.10 2fciA1 TYR 90 HB3 0.11 -0.16 0.31 -0.04 2.98 3.20 2fciA1 TYR 90 HD2 0.25 0.09 0.04 -0.04 7.15 7.49 2fciA1 TYR 90 HE2 0.16 0.02 0.01 -0.04 6.85 7.00 2fciA1 ARG 91 H 0.07 0.07 -0.06 -0.55 8.46 7.99 2fciA1 ARG 91 HA 0.03 0.02 0.33 -0.75 4.34 3.97 2fciA1 ARG 91 HB2 0.06 0.06 0.15 -0.04 1.90 2.13 2fciA1 ARG 91 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 2fciA1 ARG 91 HG2 0.12 -0.12 -0.26 -0.04 1.67 1.37 2fciA1 ARG 91 HG3 0.06 0.02 -0.03 -0.04 1.67 1.67 2fciA1 ARG 91 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 2fciA1 ARG 91 HD3 0.03 0.01 0.08 -0.04 3.22 3.31 2fciA1 LYS 92 H 0.03 0.21 0.34 -0.55 8.42 8.44 2fciA1 LYS 92 HA -0.05 0.20 0.77 -0.75 4.32 4.48 2fciA1 LYS 92 HB2 -0.33 0.02 0.17 -0.04 1.87 1.68 2fciA1 LYS 92 HB3 -0.13 -0.02 -0.03 -0.04 1.79 1.57 2fciA1 LYS 92 HG2 -0.04 -0.09 0.10 -0.04 1.46 1.39 2fciA1 LYS 92 HG3 -0.10 0.22 -0.15 -0.04 1.46 1.38 2fciA1 LYS 92 HD2 -0.04 -0.33 0.14 -0.04 1.69 1.42 2fciA1 LYS 92 HD3 -0.17 0.05 0.05 -0.04 1.68 1.57 2fciA1 LYS 92 HE2 -0.04 0.03 0.00 -0.04 2.99 2.94 2fciA1 LYS 92 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2fciA1 MET 93 H 0.12 0.53 -0.12 -0.55 8.47 8.45 2fciA1 MET 93 HA 0.28 -0.07 0.44 -0.75 4.52 4.42 2fciA1 MET 93 HB2 0.14 -0.11 0.23 -0.04 2.15 2.37 2fciA1 MET 93 HB3 0.37 0.27 0.13 -0.04 2.03 2.76 2fciA1 MET 93 HG2 0.47 0.15 0.07 -0.04 2.63 3.27 2fciA1 MET 93 HG3 0.15 -0.08 0.01 -0.04 2.56 2.60 2fciA1 MET 93 HE3 -0.54 0.01 -0.13 -0.04 2.10 1.40 2fciA1 LYS 94 H 0.04 0.60 0.07 -0.55 8.42 8.58 2fciA1 LYS 94 HA 0.05 0.28 0.85 -0.75 4.32 4.74 2fciA1 LYS 94 HB2 -0.01 -0.10 -0.14 -0.04 1.87 1.58 2fciA1 LYS 94 HB3 -0.04 0.06 -0.00 -0.04 1.79 1.77 2fciA1 LYS 94 HG2 0.02 0.32 0.24 -0.04 1.46 2.00 2fciA1 LYS 94 HG3 0.02 -0.13 0.04 -0.04 1.46 1.35 2fciA1 LYS 94 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 2fciA1 LYS 94 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2fciA1 LYS 94 HE2 0.02 0.31 0.02 -0.04 2.99 3.30 2fciA1 LYS 94 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.84 2fciA1 LEU 95 H -0.68 0.00 -0.12 -0.55 8.37 7.02 2fciA1 LEU 95 HA -2.60 -0.08 0.26 -0.75 4.35 1.18 2fciA1 LEU 95 HB2 -0.32 0.22 -0.75 -0.04 1.64 0.75 2fciA1 LEU 95 HB3 -0.28 -0.14 0.06 -0.04 1.64 1.23 2fciA1 LEU 95 HG -1.84 0.02 -0.07 -0.04 1.64 -0.29 2fciA1 LEU 95 HD13 0.09 0.02 -0.15 -0.04 0.93 0.86 2fciA1 LEU 95 HD23 -0.10 -0.09 0.01 -0.04 0.89 0.67 2fciA1 ARG 96 H -0.21 0.01 0.10 -0.55 8.46 7.81 2fciA1 ARG 96 HA 0.04 -0.06 0.28 -0.75 4.34 3.84 2fciA1 ARG 96 HB2 -0.02 -0.18 -0.20 -0.04 1.90 1.45 2fciA1 ARG 96 HB3 0.01 0.35 0.13 -0.04 1.80 2.26 2fciA1 ARG 96 HG2 0.04 0.03 0.12 -0.04 1.67 1.82 2fciA1 ARG 96 HG3 0.04 -0.08 0.03 -0.04 1.67 1.62 2fciA1 ARG 96 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2fciA1 ARG 96 HD3 0.03 -0.20 -0.11 -0.04 3.22 2.89 2fciA1 TYR 97 H 0.27 0.02 -0.04 -0.55 8.29 7.99 2fciA1 TYR 97 HA 0.05 0.19 0.78 -0.75 4.56 4.83 2fciA1 TYR 97 HB2 0.10 0.12 -0.33 -0.04 3.06 2.91 2fciA1 TYR 97 HB3 0.26 -0.09 -0.04 -0.04 2.98 3.07 2fciA1 TYR 97 HD2 0.04 0.07 0.03 -0.04 7.15 7.25 2fciA1 TYR 97 HE2 0.02 -0.08 0.03 -0.04 6.85 6.77 2fciA1 PRO 98 HA -0.09 0.14 0.60 -0.51 4.44 4.57 2fciA1 PRO 98 HB2 -0.18 -0.06 0.05 -0.04 2.28 2.05 2fciA1 PRO 98 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 2fciA1 PRO 98 HG2 -0.51 0.00 -0.09 -0.04 2.03 1.39 2fciA1 PRO 98 HG3 -0.31 0.06 0.02 -0.04 2.03 1.76 2fciA1 PRO 98 HD2 -2.59 0.11 0.12 -0.04 3.68 1.27 2fciA1 PRO 98 HD3 -0.63 0.19 0.19 -0.04 3.65 3.36 2fciA1 ILE 99 H -0.10 0.14 0.06 -0.55 8.25 7.80 2fciA1 ILE 99 HA -0.00 0.25 0.97 -0.75 4.18 4.64 2fciA1 ILE 99 HB -0.04 0.02 0.12 -0.04 1.89 1.95 2fciA1 ILE 99 HG12 -0.05 -0.02 0.26 -0.04 1.49 1.64 2fciA1 ILE 99 HG13 -0.05 0.04 0.08 -0.04 1.21 1.25 2fciA1 ILE 99 HG23 -0.07 0.01 -0.22 -0.04 0.93 0.61 2fciA1 ILE 99 HD13 -0.06 0.00 0.03 -0.04 0.88 0.81 2fciA1 ASN 100 H 0.02 0.24 0.01 -0.55 8.53 8.26 2fciA1 ASN 100 HA -0.03 0.11 0.75 -0.75 4.76 4.84 2fciA1 ASN 100 HB2 0.05 -0.02 0.08 -0.04 2.88 2.94 2fciA1 ASN 100 HB3 0.02 0.32 -0.09 -0.04 2.79 2.99 2fciA1 ASN 100 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 2fciA1 ASN 100 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.58 2fciA1 GLU 101 H -0.01 0.16 0.14 -0.55 8.60 8.35 2fciA1 GLU 101 HA 0.00 0.04 0.47 -0.75 4.29 4.05 2fciA1 GLU 101 HB2 -0.01 0.06 0.21 -0.04 2.09 2.31 2fciA1 GLU 101 HB3 0.00 -0.11 0.16 -0.04 1.99 2.00 2fciA1 GLU 101 HG2 -0.01 0.07 0.05 -0.04 2.34 2.42 2fciA1 GLU 101 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 2fciA1 GLU 102 H 0.02 0.23 0.22 -0.55 8.60 8.51 2fciA1 GLU 102 HA 0.03 0.07 0.31 -0.75 4.29 3.94 2fciA1 GLU 102 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2fciA1 GLU 102 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 2fciA1 GLU 102 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 2fciA1 GLU 102 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2fciA1 ASN 103 H 0.01 0.03 -0.37 -0.55 8.53 7.65 2fciA1 ASN 103 HA 0.01 0.09 0.39 -0.75 4.76 4.49 2fciA1 ASN 103 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.79 2fciA1 ASN 103 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 2fciA1 ASN 103 HD21 0.00 -0.06 0.01 -0.04 7.03 6.94 2fciA1 ASN 103 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 2fciA1 SER 104 H 0.01 0.41 -0.42 -0.55 8.46 7.91 2fciA1 SER 104 HA 0.00 0.15 0.83 -0.75 4.49 4.73 2fciA1 SER 104 HB2 0.00 -0.02 0.04 -0.04 3.95 3.92 2fciA1 SER 104 HB3 0.00 -0.10 -0.02 -0.04 3.93 3.77 2fciA1 SER 105 H 0.01 0.60 0.02 -0.55 8.46 8.54 2fciA1 SER 105 HA 0.02 0.12 0.17 -0.75 4.49 4.04 2fciA1 SER 105 HB2 0.01 -0.10 -0.39 -0.04 3.95 3.42 2fciA1 SER 105 HB3 0.01 -0.04 0.00 -0.04 3.93 3.87