============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 4 1.040 0.651 42.452 -2.728 -99.200 -91.000 TRP6 4 1.020 2.344 43.226 -1.279 -99.200 -91.000 HIS 16 0.900 -8.883 33.270 -4.868 -99.200 -91.000 PHE 38 1.000 -7.655 32.432 -9.462 -99.200 -91.000 HIS 39 0.900 -9.366 24.770 -5.994 -99.200 -91.000 PHE 48 1.000 -4.963 36.402 -22.357 -99.200 -91.000 TYR 49 0.840 1.139 43.456 -16.539 -99.200 -91.000 HIS 58 0.900 9.122 34.535 -21.948 -99.200 -91.000 PHE 61 1.000 13.547 42.690 -14.757 -99.200 -91.000 TYR 63 0.840 5.481 38.026 -19.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fazB1 GLY -1 HA2 0.08 0.04 0.19 -0.51 4.01 3.80 2fazB1 GLY -1 HA3 0.10 -0.13 0.31 -0.51 4.01 3.78 2fazB1 SER 0 H 0.12 0.11 0.18 -0.55 8.46 8.32 2fazB1 SER 0 HA 0.11 0.15 0.84 -0.75 4.49 4.84 2fazB1 SER 0 HB2 0.05 -0.03 0.11 -0.04 3.95 4.04 2fazB1 SER 0 HB3 0.05 0.24 0.27 -0.04 3.93 4.46 2fazB1 MET 1 H 0.13 0.35 0.23 -0.55 8.47 8.63 2fazB1 MET 1 HA -0.26 0.19 0.60 -0.75 4.52 4.30 2fazB1 MET 1 HB2 -0.04 -0.12 -0.33 -0.04 2.15 1.62 2fazB1 MET 1 HB3 -0.02 -0.07 -0.42 -0.04 2.03 1.48 2fazB1 MET 1 HG2 -0.31 -0.02 0.07 -0.04 2.63 2.32 2fazB1 MET 1 HG3 -0.20 0.06 0.00 -0.04 2.56 2.39 2fazB1 MET 1 HE3 -0.03 -0.01 -0.44 -0.04 2.10 1.57 2fazB1 TRP 2 H -0.52 0.28 0.21 -0.55 7.97 7.39 2fazB1 TRP 2 HA 0.02 0.24 0.62 -0.75 4.62 4.75 2fazB1 TRP 2 HB2 0.02 0.11 -0.05 -0.04 3.23 3.28 2fazB1 TRP 2 HB3 0.02 -0.03 0.01 -0.04 3.23 3.19 2fazB1 TRP 2 HD1 0.03 0.05 -0.24 -0.04 7.22 7.02 2fazB1 TRP 2 HE1 0.02 0.03 -0.09 -0.04 10.20 10.12 2fazB1 TRP 2 HE3 0.01 -0.01 -0.55 -0.04 7.59 7.01 2fazB1 TRP 2 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.36 2fazB1 TRP 2 HZ3 0.01 0.15 -0.21 -0.04 7.13 7.04 2fazB1 TRP 2 HH2 0.01 0.01 -0.06 -0.04 7.19 7.12 2fazB1 ILE 3 H 0.23 0.64 0.33 -0.55 8.25 8.90 2fazB1 ILE 3 HA 0.05 0.08 0.74 -0.75 4.18 4.30 2fazB1 ILE 3 HB 0.03 0.24 0.11 -0.04 1.89 2.22 2fazB1 ILE 3 HG12 0.09 -0.00 -0.05 -0.04 1.49 1.48 2fazB1 ILE 3 HG13 0.10 -0.03 -0.40 -0.04 1.21 0.84 2fazB1 ILE 3 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.50 2fazB1 ILE 3 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 2fazB1 GLN 4 H 0.10 0.73 0.22 -0.55 8.47 8.98 2fazB1 GLN 4 HA 0.16 0.19 0.91 -0.75 4.36 4.87 2fazB1 GLN 4 HB2 0.10 -0.08 0.00 -0.04 2.15 2.14 2fazB1 GLN 4 HB3 0.11 0.00 -0.08 -0.04 2.02 2.02 2fazB1 GLN 4 HG2 0.15 -0.03 -0.26 -0.04 2.40 2.22 2fazB1 GLN 4 HG3 0.11 0.04 -0.10 -0.04 2.39 2.40 2fazB1 GLN 4 HE21 0.16 -0.02 -0.08 -0.04 6.97 6.99 2fazB1 GLN 4 HE22 0.27 -0.00 -0.15 -0.04 7.69 7.77 2fazB1 VAL 5 H 0.24 0.74 0.28 -0.55 8.24 8.95 2fazB1 VAL 5 HA 0.08 0.29 1.07 -0.75 4.13 4.81 2fazB1 VAL 5 HB 0.34 -0.00 0.07 -0.04 2.12 2.48 2fazB1 VAL 5 HG13 -0.35 0.00 -0.18 -0.04 0.97 0.40 2fazB1 VAL 5 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.82 2fazB1 ARG 6 H 0.05 0.58 0.31 -0.55 8.46 8.85 2fazB1 ARG 6 HA 0.20 0.28 1.05 -0.75 4.34 5.11 2fazB1 ARG 6 HB2 0.09 -0.04 -0.17 -0.04 1.90 1.74 2fazB1 ARG 6 HB3 0.06 -0.04 0.01 -0.04 1.80 1.79 2fazB1 ARG 6 HG2 0.05 0.19 -0.04 -0.04 1.67 1.83 2fazB1 ARG 6 HG3 0.07 0.07 0.11 -0.04 1.67 1.88 2fazB1 ARG 6 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2fazB1 ARG 6 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 2fazB1 THR 7 H 0.15 0.54 0.32 -0.55 8.28 8.74 2fazB1 THR 7 HA 0.01 0.31 0.75 -0.75 4.39 4.70 2fazB1 THR 7 HB 0.21 0.13 0.20 -0.04 4.32 4.82 2fazB1 THR 7 HG23 0.08 -0.01 0.05 -0.04 1.22 1.31 2fazB1 MET 8 H 0.02 0.51 0.36 -0.55 8.47 8.81 2fazB1 MET 8 HA -0.01 0.07 0.36 -0.75 4.52 4.19 2fazB1 MET 8 HB2 -0.00 -0.08 0.14 -0.04 2.15 2.16 2fazB1 MET 8 HB3 -0.03 0.04 -0.02 -0.04 2.03 1.98 2fazB1 MET 8 HG2 0.01 0.07 -0.11 -0.04 2.63 2.57 2fazB1 MET 8 HG3 -0.06 0.00 -0.01 -0.04 2.56 2.45 2fazB1 MET 8 HE3 -0.20 0.00 -0.04 -0.04 2.10 1.82 2fazB1 ASP 9 H 0.02 0.05 -0.08 -0.55 8.40 7.84 2fazB1 ASP 9 HA 0.01 0.09 0.45 -0.75 4.63 4.43 2fazB1 ASP 9 HB2 0.05 -0.05 0.01 -0.04 2.71 2.68 2fazB1 ASP 9 HB3 0.03 -0.21 -0.15 -0.04 2.70 2.33 2fazB1 GLY 10 H 0.03 0.62 -0.57 -0.55 8.43 7.96 2fazB1 GLY 10 HA2 0.03 0.05 0.25 -0.51 4.01 3.83 2fazB1 GLY 10 HA3 0.02 0.11 0.52 -0.51 4.01 4.15 2fazB1 ARG 11 H 0.04 -0.06 -0.49 -0.55 8.46 7.40 2fazB1 ARG 11 HA 0.01 0.19 0.56 -0.75 4.34 4.35 2fazB1 ARG 11 HB2 0.05 -0.08 -0.01 -0.04 1.90 1.83 2fazB1 ARG 11 HB3 0.03 0.04 0.05 -0.04 1.80 1.88 2fazB1 ARG 11 HG2 0.02 0.05 -0.03 -0.04 1.67 1.66 2fazB1 ARG 11 HG3 0.02 0.04 -0.09 -0.04 1.67 1.61 2fazB1 ARG 11 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 2fazB1 ARG 11 HD3 0.02 0.01 0.00 -0.04 3.22 3.22 2fazB1 GLN 12 H 0.08 0.02 -0.14 -0.55 8.47 7.90 2fazB1 GLN 12 HA -0.07 0.22 0.77 -0.75 4.36 4.53 2fazB1 GLN 12 HB2 0.33 -0.16 0.08 -0.04 2.15 2.37 2fazB1 GLN 12 HB3 0.11 0.08 -0.04 -0.04 2.02 2.13 2fazB1 GLN 12 HG2 0.04 0.12 0.01 -0.04 2.40 2.53 2fazB1 GLN 12 HG3 0.09 -0.10 -0.44 -0.04 2.39 1.90 2fazB1 GLN 12 HE21 0.20 0.09 -0.03 -0.04 6.97 7.19 2fazB1 GLN 12 HE22 0.17 -0.15 -0.06 -0.04 7.69 7.61 2fazB1 THR 13 H -0.28 0.33 0.10 -0.55 8.28 7.88 2fazB1 THR 13 HA 0.14 0.27 0.83 -0.75 4.39 4.87 2fazB1 THR 13 HB -0.07 -0.00 0.06 -0.04 4.32 4.27 2fazB1 THR 13 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.06 2fazB1 HIS 14 H 0.26 0.64 0.26 -0.55 8.41 9.02 2fazB1 HIS 14 HA -0.04 0.14 0.90 -0.75 4.63 4.88 2fazB1 HIS 14 HB2 -0.07 -0.07 -0.03 -0.04 3.26 3.06 2fazB1 HIS 14 HB3 -0.07 0.14 -0.09 -0.04 3.20 3.13 2fazB1 HIS 14 HD2 -2.19 -0.08 -0.28 -0.04 6.97 4.37 2fazB1 HIS 14 HE1 -0.16 -0.03 0.04 -0.04 7.75 7.56 2fazB1 THR 15 H 0.10 0.15 0.14 -0.55 8.28 8.11 2fazB1 THR 15 HA 0.16 0.22 0.83 -0.75 4.39 4.84 2fazB1 THR 15 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 2fazB1 THR 15 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.05 2fazB1 VAL 16 H 0.18 0.67 0.30 -0.55 8.24 8.84 2fazB1 VAL 16 HA 0.09 0.17 0.83 -0.75 4.13 4.46 2fazB1 VAL 16 HB 0.13 -0.10 0.04 -0.04 2.12 2.15 2fazB1 VAL 16 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 2fazB1 VAL 16 HG23 0.19 0.04 -0.20 -0.04 0.95 0.93 2fazB1 ASP 17 H 0.07 0.19 0.05 -0.55 8.40 8.16 2fazB1 ASP 17 HA 0.27 0.19 1.06 -0.75 4.63 5.39 2fazB1 ASP 17 HB2 0.10 0.10 0.14 -0.04 2.71 3.00 2fazB1 ASP 17 HB3 0.01 -0.03 -0.12 -0.04 2.70 2.52 2fazB1 SER 18 H 0.15 0.40 0.21 -0.55 8.46 8.67 2fazB1 SER 18 HA 0.09 -0.06 0.44 -0.75 4.49 4.20 2fazB1 SER 18 HB2 0.04 0.13 0.21 -0.04 3.95 4.29 2fazB1 SER 18 HB3 0.04 -0.05 0.21 -0.04 3.93 4.09 2fazB1 LEU 19 H 0.14 0.53 0.03 -0.55 8.37 8.52 2fazB1 LEU 19 HA 0.05 0.19 0.81 -0.75 4.35 4.65 2fazB1 LEU 19 HB2 0.07 -0.01 -0.36 -0.04 1.64 1.31 2fazB1 LEU 19 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.53 2fazB1 LEU 19 HG 0.10 0.10 -0.50 -0.04 1.64 1.30 2fazB1 LEU 19 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.72 2fazB1 LEU 19 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 2fazB1 SER 20 H 0.03 0.28 0.19 -0.55 8.46 8.41 2fazB1 SER 20 HA 0.02 0.21 0.61 -0.75 4.49 4.57 2fazB1 SER 20 HB2 0.02 0.18 -0.09 -0.04 3.95 4.02 2fazB1 SER 20 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 2fazB1 ARG 21 H 0.01 0.27 0.06 -0.55 8.46 8.25 2fazB1 ARG 21 HA 0.04 0.13 0.57 -0.75 4.34 4.32 2fazB1 ARG 21 HB2 0.09 0.02 0.06 -0.04 1.90 2.03 2fazB1 ARG 21 HB3 0.23 -0.03 0.05 -0.04 1.80 2.01 2fazB1 ARG 21 HG2 0.04 0.17 -0.03 -0.04 1.67 1.80 2fazB1 ARG 21 HG3 0.00 -0.05 -0.00 -0.04 1.67 1.58 2fazB1 ARG 21 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 2fazB1 ARG 21 HD3 0.09 -0.04 0.02 -0.04 3.22 3.25 2fazB1 LEU 22 H 0.01 0.05 -0.40 -0.55 8.37 7.49 2fazB1 LEU 22 HA 0.02 0.12 0.58 -0.75 4.35 4.31 2fazB1 LEU 22 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 2fazB1 LEU 22 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 2fazB1 LEU 22 HG -0.05 -0.07 -0.06 -0.04 1.64 1.42 2fazB1 LEU 22 HD13 -0.08 0.03 -0.02 -0.04 0.93 0.82 2fazB1 LEU 22 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.56 2fazB1 THR 23 H 0.03 0.41 -0.37 -0.55 8.28 7.80 2fazB1 THR 23 HA 0.02 0.04 0.57 -0.75 4.39 4.26 2fazB1 THR 23 HB 0.03 0.03 0.06 -0.04 4.32 4.39 2fazB1 THR 23 HG23 0.03 0.05 -0.07 -0.04 1.22 1.18 2fazB1 LYS 24 H 0.02 0.12 0.22 -0.55 8.42 8.23 2fazB1 LYS 24 HA 0.05 0.30 0.71 -0.75 4.32 4.62 2fazB1 LYS 24 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 2fazB1 LYS 24 HB3 0.03 -0.16 0.06 -0.04 1.79 1.68 2fazB1 LYS 24 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 2fazB1 LYS 24 HG3 0.01 0.13 -0.00 -0.04 1.46 1.56 2fazB1 LYS 24 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2fazB1 LYS 24 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2fazB1 LYS 24 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 2fazB1 LYS 24 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2fazB1 VAL 25 H 0.10 0.78 0.28 -0.55 8.24 8.85 2fazB1 VAL 25 HA 0.03 0.06 0.27 -0.75 4.13 3.74 2fazB1 VAL 25 HB 0.10 -0.08 -0.03 -0.04 2.12 2.06 2fazB1 VAL 25 HG13 -0.03 0.01 -0.38 -0.04 0.97 0.54 2fazB1 VAL 25 HG23 0.18 0.06 -0.17 -0.04 0.95 0.98 2fazB1 GLU 26 H 0.04 0.05 -0.14 -0.55 8.60 8.00 2fazB1 GLU 26 HA 0.01 0.12 0.37 -0.75 4.29 4.04 2fazB1 GLU 26 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 2fazB1 GLU 26 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 2fazB1 GLU 26 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.23 2fazB1 GLU 26 HG3 0.01 0.10 -0.02 -0.04 2.34 2.39 2fazB1 GLU 27 H 0.02 0.23 -0.38 -0.55 8.60 7.93 2fazB1 GLU 27 HA 0.01 0.10 0.64 -0.75 4.29 4.29 2fazB1 GLU 27 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2fazB1 GLU 27 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 2fazB1 GLU 27 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2fazB1 GLU 27 HG3 0.02 0.04 -0.19 -0.04 2.34 2.16 2fazB1 LEU 28 H 0.02 0.50 -0.02 -0.55 8.37 8.32 2fazB1 LEU 28 HA 0.02 0.04 0.44 -0.75 4.35 4.09 2fazB1 LEU 28 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.54 2fazB1 LEU 28 HB3 -0.00 0.11 0.09 -0.04 1.64 1.80 2fazB1 LEU 28 HG -0.02 0.01 -0.28 -0.04 1.64 1.31 2fazB1 LEU 28 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2fazB1 LEU 28 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2fazB1 ARG 29 H -0.00 0.46 -0.27 -0.55 8.46 8.10 2fazB1 ARG 29 HA -0.02 0.03 0.30 -0.75 4.34 3.89 2fazB1 ARG 29 HB2 -0.00 0.09 0.10 -0.04 1.90 2.05 2fazB1 ARG 29 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 2fazB1 ARG 29 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 2fazB1 ARG 29 HG3 -0.02 0.15 -0.06 -0.04 1.67 1.70 2fazB1 ARG 29 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.08 2fazB1 ARG 29 HD3 -0.04 0.20 0.03 -0.04 3.22 3.38 2fazB1 ARG 30 H 0.01 0.33 -0.15 -0.55 8.46 8.09 2fazB1 ARG 30 HA 0.01 0.00 0.50 -0.75 4.34 4.10 2fazB1 ARG 30 HB2 0.01 0.15 0.23 -0.04 1.90 2.24 2fazB1 ARG 30 HB3 0.01 -0.01 0.01 -0.04 1.80 1.78 2fazB1 ARG 30 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2fazB1 ARG 30 HG3 0.01 0.04 0.13 -0.04 1.67 1.81 2fazB1 ARG 30 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 2fazB1 ARG 30 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2fazB1 LYS 31 H 0.02 0.46 -0.20 -0.55 8.42 8.14 2fazB1 LYS 31 HA 0.01 0.02 0.40 -0.75 4.32 4.00 2fazB1 LYS 31 HB2 0.04 0.06 0.13 -0.04 1.87 2.05 2fazB1 LYS 31 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 2fazB1 LYS 31 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.37 2fazB1 LYS 31 HG3 0.02 0.06 -0.03 -0.04 1.46 1.48 2fazB1 LYS 31 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.60 2fazB1 LYS 31 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 2fazB1 LYS 31 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2fazB1 LYS 31 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 2fazB1 ILE 32 H 0.03 0.69 -0.04 -0.55 8.25 8.38 2fazB1 ILE 32 HA 0.22 0.02 0.32 -0.75 4.18 3.99 2fazB1 ILE 32 HB -0.08 -0.06 0.00 -0.04 1.89 1.71 2fazB1 ILE 32 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.27 2fazB1 ILE 32 HG13 0.00 0.16 -0.46 -0.04 1.21 0.88 2fazB1 ILE 32 HG23 -0.04 0.06 -0.11 -0.04 0.93 0.81 2fazB1 ILE 32 HD13 -0.31 -0.03 -0.19 -0.04 0.88 0.31 2fazB1 GLN 33 H 0.03 0.63 -0.23 -0.55 8.47 8.35 2fazB1 GLN 33 HA 0.05 -0.06 0.47 -0.75 4.36 4.06 2fazB1 GLN 33 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 2fazB1 GLN 33 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 2fazB1 GLN 33 HG2 0.05 -0.13 -0.04 -0.04 2.40 2.24 2fazB1 GLN 33 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 2fazB1 GLN 33 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.86 2fazB1 GLN 33 HE22 0.04 0.05 -0.35 -0.04 7.69 7.39 2fazB1 GLU 34 H -0.01 0.45 -0.18 -0.55 8.60 8.31 2fazB1 GLU 34 HA -0.04 0.00 0.34 -0.75 4.29 3.83 2fazB1 GLU 34 HB2 -0.04 0.14 0.14 -0.04 2.09 2.29 2fazB1 GLU 34 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.92 2fazB1 GLU 34 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2fazB1 GLU 34 HG3 -0.00 0.20 0.12 -0.04 2.34 2.61 2fazB1 LEU 35 H -0.10 0.26 -0.33 -0.55 8.37 7.65 2fazB1 LEU 35 HA -0.45 0.14 0.67 -0.75 4.35 3.96 2fazB1 LEU 35 HB2 -0.15 0.08 0.09 -0.04 1.64 1.62 2fazB1 LEU 35 HB3 -0.85 -0.02 -0.17 -0.04 1.64 0.56 2fazB1 LEU 35 HG -0.90 -0.03 -0.01 -0.04 1.64 0.65 2fazB1 LEU 35 HD13 -0.26 -0.00 -0.04 -0.04 0.93 0.58 2fazB1 LEU 35 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.74 2fazB1 PHE 36 H 0.03 0.60 0.09 -0.55 8.34 8.50 2fazB1 PHE 36 HA -0.01 0.16 0.79 -0.75 4.62 4.80 2fazB1 PHE 36 HB2 -0.03 0.11 -0.04 -0.04 3.15 3.15 2fazB1 PHE 36 HB3 0.03 -0.06 -0.06 -0.04 3.06 2.92 2fazB1 PHE 36 HD2 0.03 0.07 -0.01 -0.04 7.28 7.32 2fazB1 PHE 36 HE2 0.08 -0.01 -0.21 -0.04 7.38 7.21 2fazB1 PHE 36 HZ 0.12 0.25 -0.17 -0.04 7.32 7.48 2fazB1 HIS 37 H -0.26 0.44 -0.04 -0.55 8.41 8.01 2fazB1 HIS 37 HA 0.05 0.14 0.32 -0.75 4.63 4.39 2fazB1 HIS 37 HB2 0.05 0.06 0.13 -0.04 3.26 3.47 2fazB1 HIS 37 HB3 0.03 -0.08 0.10 -0.04 3.20 3.22 2fazB1 HIS 37 HD2 0.02 0.01 -0.27 -0.04 6.97 6.69 2fazB1 HIS 37 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 2fazB1 VAL 38 H 0.10 0.15 -0.14 -0.55 8.24 7.81 2fazB1 VAL 38 HA 0.08 0.16 0.65 -0.75 4.13 4.26 2fazB1 VAL 38 HB 0.03 -0.06 -0.16 -0.04 2.12 1.89 2fazB1 VAL 38 HG13 0.02 0.05 -0.23 -0.04 0.97 0.77 2fazB1 VAL 38 HG23 0.09 0.03 -0.23 -0.04 0.95 0.80 2fazB1 GLU 39 H 0.04 0.13 0.03 -0.55 8.60 8.25 2fazB1 GLU 39 HA 0.03 0.17 0.47 -0.75 4.29 4.21 2fazB1 GLU 39 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2fazB1 GLU 39 HB3 0.02 -0.10 0.01 -0.04 1.99 1.88 2fazB1 GLU 39 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 2fazB1 GLU 39 HG3 0.02 0.03 0.02 -0.04 2.34 2.38 2fazB1 PRO 40 HA -0.01 0.11 0.33 -0.51 4.44 4.35 2fazB1 PRO 40 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 2fazB1 PRO 40 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 2fazB1 PRO 40 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2fazB1 PRO 40 HG3 0.01 0.08 -0.07 -0.04 2.03 2.01 2fazB1 PRO 40 HD2 0.01 0.06 0.18 -0.04 3.68 3.90 2fazB1 PRO 40 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 2fazB1 GLY 41 H 0.00 0.09 -0.23 -0.55 8.43 7.75 2fazB1 GLY 41 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 2fazB1 GLY 41 HA3 0.00 0.01 0.25 -0.51 4.01 3.75 2fazB1 LEU 42 H 0.00 0.43 -0.56 -0.55 8.37 7.69 2fazB1 LEU 42 HA 0.00 0.14 0.60 -0.75 4.35 4.33 2fazB1 LEU 42 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 2fazB1 LEU 42 HB3 0.01 0.00 0.03 -0.04 1.64 1.64 2fazB1 LEU 42 HG 0.02 -0.07 0.01 -0.04 1.64 1.56 2fazB1 LEU 42 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2fazB1 LEU 42 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2fazB1 GLN 43 H -0.02 0.36 -0.26 -0.55 8.47 8.00 2fazB1 GLN 43 HA -0.03 0.10 0.59 -0.75 4.36 4.26 2fazB1 GLN 43 HB2 -0.05 0.06 0.08 -0.04 2.15 2.20 2fazB1 GLN 43 HB3 -0.08 -0.06 -0.17 -0.04 2.02 1.66 2fazB1 GLN 43 HG2 -0.05 -0.03 -0.23 -0.04 2.40 2.04 2fazB1 GLN 43 HG3 -0.02 0.19 -0.28 -0.04 2.39 2.24 2fazB1 GLN 43 HE21 -0.01 0.24 -0.01 -0.04 6.97 7.16 2fazB1 GLN 43 HE22 -0.00 0.23 -0.40 -0.04 7.69 7.48 2fazB1 ARG 44 H -0.02 0.56 0.18 -0.55 8.46 8.63 2fazB1 ARG 44 HA -0.18 0.18 0.93 -0.75 4.34 4.52 2fazB1 ARG 44 HB2 0.09 -0.07 0.12 -0.04 1.90 1.99 2fazB1 ARG 44 HB3 -0.24 -0.01 0.02 -0.04 1.80 1.52 2fazB1 ARG 44 HG2 -0.05 0.05 -0.12 -0.04 1.67 1.50 2fazB1 ARG 44 HG3 -0.00 0.09 -0.21 -0.04 1.67 1.50 2fazB1 ARG 44 HD2 0.04 0.01 -0.03 -0.04 3.22 3.21 2fazB1 ARG 44 HD3 0.13 -0.06 -0.01 -0.04 3.22 3.24 2fazB1 LEU 45 H -0.38 0.25 0.16 -0.55 8.37 7.85 2fazB1 LEU 45 HA -0.12 0.34 0.81 -0.75 4.35 4.63 2fazB1 LEU 45 HB2 -0.22 -0.03 0.06 -0.04 1.64 1.42 2fazB1 LEU 45 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.38 2fazB1 LEU 45 HG -0.13 0.05 -0.27 -0.04 1.64 1.24 2fazB1 LEU 45 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 2fazB1 LEU 45 HD23 -0.12 0.02 -0.26 -0.04 0.89 0.48 2fazB1 PHE 46 H 0.10 0.65 0.35 -0.55 8.34 8.88 2fazB1 PHE 46 HA -0.07 0.36 0.89 -0.75 4.62 5.04 2fazB1 PHE 46 HB2 -0.03 -0.05 0.05 -0.04 3.15 3.07 2fazB1 PHE 46 HB3 -0.04 -0.16 -0.23 -0.04 3.06 2.59 2fazB1 PHE 46 HD2 -0.05 0.15 -0.37 -0.04 7.28 6.98 2fazB1 PHE 46 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.20 2fazB1 PHE 46 HZ -0.03 0.00 -0.08 -0.04 7.32 7.17 2fazB1 TYR 47 H 0.08 0.80 0.14 -0.55 8.29 8.76 2fazB1 TYR 47 HA -0.00 0.18 1.12 -0.75 4.56 5.10 2fazB1 TYR 47 HB2 -0.11 -0.05 -0.04 -0.04 3.06 2.82 2fazB1 TYR 47 HB3 -0.11 0.05 0.14 -0.04 2.98 3.01 2fazB1 TYR 47 HD2 0.02 0.11 0.06 -0.04 7.15 7.29 2fazB1 TYR 47 HE2 0.00 0.08 -0.07 -0.04 6.85 6.82 2fazB1 ARG 48 H -0.09 0.24 0.11 -0.55 8.46 8.17 2fazB1 ARG 48 HA -0.14 0.04 0.32 -0.75 4.34 3.81 2fazB1 ARG 48 HB2 -0.40 0.17 0.21 -0.04 1.90 1.84 2fazB1 ARG 48 HB3 -0.22 0.00 0.22 -0.04 1.80 1.76 2fazB1 ARG 48 HG2 -0.31 0.01 0.09 -0.04 1.67 1.42 2fazB1 ARG 48 HG3 -1.30 -0.04 -0.20 -0.04 1.67 0.09 2fazB1 ARG 48 HD2 -0.49 0.05 -0.01 -0.04 3.22 2.73 2fazB1 ARG 48 HD3 -0.23 -0.00 0.04 -0.04 3.22 2.99 2fazB1 GLY 49 H 0.03 0.03 -0.35 -0.55 8.43 7.60 2fazB1 GLY 49 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.67 2fazB1 GLY 49 HA3 -0.03 0.19 0.55 -0.51 4.01 4.22 2fazB1 LYS 50 H 0.03 0.44 -0.50 -0.55 8.42 7.83 2fazB1 LYS 50 HA 0.08 0.06 0.58 -0.75 4.32 4.29 2fazB1 LYS 50 HB2 0.05 0.19 0.15 -0.04 1.87 2.21 2fazB1 LYS 50 HB3 0.04 0.01 -0.09 -0.04 1.79 1.71 2fazB1 LYS 50 HG2 0.03 -0.01 0.01 -0.04 1.46 1.46 2fazB1 LYS 50 HG3 0.06 0.04 0.04 -0.04 1.46 1.56 2fazB1 LYS 50 HD2 0.10 0.01 0.00 -0.04 1.69 1.75 2fazB1 LYS 50 HD3 0.05 -0.02 0.06 -0.04 1.68 1.73 2fazB1 LYS 50 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2fazB1 LYS 50 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 2fazB1 GLN 51 H 0.04 0.13 0.19 -0.55 8.47 8.29 2fazB1 GLN 51 HA -0.53 0.23 0.74 -0.75 4.36 4.05 2fazB1 GLN 51 HB2 -0.20 0.01 0.09 -0.04 2.15 2.00 2fazB1 GLN 51 HB3 -0.11 -0.04 0.12 -0.04 2.02 1.95 2fazB1 GLN 51 HG2 -0.25 0.01 -0.27 -0.04 2.40 1.86 2fazB1 GLN 51 HG3 -0.64 0.05 0.06 -0.04 2.39 1.82 2fazB1 GLN 51 HE21 -0.08 -0.00 -0.01 -0.04 6.97 6.83 2fazB1 GLN 51 HE22 -0.17 0.05 -0.00 -0.04 7.69 7.52 2fazB1 MET 52 H -0.42 0.62 0.32 -0.55 8.47 8.44 2fazB1 MET 52 HA -0.61 0.06 0.62 -0.75 4.52 3.83 2fazB1 MET 52 HB2 -0.30 -0.04 0.04 -0.04 2.15 1.80 2fazB1 MET 52 HB3 -0.41 -0.04 -0.09 -0.04 2.03 1.45 2fazB1 MET 52 HG2 -1.07 0.03 -0.12 -0.04 2.63 1.43 2fazB1 MET 52 HG3 -0.40 0.10 -0.10 -0.04 2.56 2.11 2fazB1 MET 52 HE3 -0.26 -0.00 -0.13 -0.04 2.10 1.67 2fazB1 GLU 53 H 0.07 0.17 0.18 -0.55 8.60 8.47 2fazB1 GLU 53 HA -0.02 0.19 0.94 -0.75 4.29 4.65 2fazB1 GLU 53 HB2 -0.05 0.01 0.08 -0.04 2.09 2.09 2fazB1 GLU 53 HB3 0.06 0.02 0.09 -0.04 1.99 2.12 2fazB1 GLU 53 HG2 -0.06 0.07 -0.13 -0.04 2.34 2.18 2fazB1 GLU 53 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 2fazB1 ASP 54 H 0.05 0.17 0.14 -0.55 8.40 8.21 2fazB1 ASP 54 HA 0.09 -0.12 0.52 -0.75 4.63 4.35 2fazB1 ASP 54 HB2 0.05 0.08 0.10 -0.04 2.71 2.89 2fazB1 ASP 54 HB3 0.04 -0.02 0.11 -0.04 2.70 2.79 2fazB1 GLY 55 H 0.05 0.02 0.19 -0.55 8.43 8.14 2fazB1 GLY 55 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.85 2fazB1 GLY 55 HA3 -0.03 0.15 0.50 -0.51 4.01 4.11 2fazB1 HIS 56 H 0.25 0.18 -0.39 -0.55 8.41 7.90 2fazB1 HIS 56 HA -0.02 0.19 0.92 -0.75 4.63 4.96 2fazB1 HIS 56 HB2 0.24 0.13 0.08 -0.04 3.26 3.67 2fazB1 HIS 56 HB3 -0.25 -0.01 0.10 -0.04 3.20 3.00 2fazB1 HIS 56 HD2 -0.24 -0.01 0.01 -0.04 6.97 6.69 2fazB1 HIS 56 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 2fazB1 THR 57 H 0.06 0.12 0.20 -0.55 8.28 8.11 2fazB1 THR 57 HA 0.10 0.26 1.01 -0.75 4.39 5.00 2fazB1 THR 57 HB 0.08 0.17 0.12 -0.04 4.32 4.65 2fazB1 THR 57 HG23 0.02 0.02 -0.16 -0.04 1.22 1.05 2fazB1 LEU 58 H 0.08 0.59 0.17 -0.55 8.37 8.67 2fazB1 LEU 58 HA 0.11 0.05 0.49 -0.75 4.35 4.24 2fazB1 LEU 58 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 2fazB1 LEU 58 HB3 -0.04 0.01 0.01 -0.04 1.64 1.58 2fazB1 LEU 58 HG 0.03 0.13 -0.02 -0.04 1.64 1.74 2fazB1 LEU 58 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 2fazB1 LEU 58 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 2fazB1 PHE 59 H 0.18 0.54 0.03 -0.55 8.34 8.54 2fazB1 PHE 59 HA -0.02 0.09 0.48 -0.75 4.62 4.41 2fazB1 PHE 59 HB2 -0.02 -0.01 0.00 -0.04 3.15 3.08 2fazB1 PHE 59 HB3 -0.03 -0.08 0.05 -0.04 3.06 2.96 2fazB1 PHE 59 HD2 -0.03 -0.03 -0.11 -0.04 7.28 7.06 2fazB1 PHE 59 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 2fazB1 PHE 59 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 2fazB1 ASP 60 H 0.12 0.01 -0.22 -0.55 8.40 7.77 2fazB1 ASP 60 HA -0.08 0.07 0.36 -0.75 4.63 4.23 2fazB1 ASP 60 HB2 -0.18 0.13 0.19 -0.04 2.71 2.80 2fazB1 ASP 60 HB3 -0.24 0.07 0.04 -0.04 2.70 2.52 2fazB1 TYR 61 H 0.00 0.23 -0.36 -0.55 8.29 7.61 2fazB1 TYR 61 HA 0.01 0.16 0.65 -0.75 4.56 4.62 2fazB1 TYR 61 HB2 -0.09 -0.02 0.05 -0.04 3.06 2.96 2fazB1 TYR 61 HB3 0.07 0.01 0.08 -0.04 2.98 3.10 2fazB1 TYR 61 HD2 0.01 0.06 -0.08 -0.04 7.15 7.10 2fazB1 TYR 61 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.73 2fazB1 GLU 62 H -0.12 0.38 -0.38 -0.55 8.60 7.93 2fazB1 GLU 62 HA -0.18 0.03 0.30 -0.75 4.29 3.69 2fazB1 GLU 62 HB2 0.08 0.18 -0.06 -0.04 2.09 2.24 2fazB1 GLU 62 HB3 -0.02 -0.09 0.16 -0.04 1.99 2.00 2fazB1 GLU 62 HG2 -0.26 0.06 -0.01 -0.04 2.34 2.08 2fazB1 GLU 62 HG3 -0.10 0.08 -0.28 -0.04 2.34 1.99 2fazB1 VAL 63 H -0.14 0.30 -0.15 -0.55 8.24 7.70 2fazB1 VAL 63 HA -0.64 0.04 0.35 -0.75 4.13 3.11 2fazB1 VAL 63 HB -0.20 -0.09 0.02 -0.04 2.12 1.82 2fazB1 VAL 63 HG13 -0.29 0.00 -0.19 -0.04 0.97 0.45 2fazB1 VAL 63 HG23 -0.66 -0.01 -0.08 -0.04 0.95 0.16 2fazB1 ARG 64 H -0.03 0.09 0.17 -0.55 8.46 8.14 2fazB1 ARG 64 HA -0.07 0.16 0.79 -0.75 4.34 4.46 2fazB1 ARG 64 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 2fazB1 ARG 64 HB3 -0.04 -0.04 0.12 -0.04 1.80 1.80 2fazB1 ARG 64 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.62 2fazB1 ARG 64 HG3 0.02 0.19 -0.07 -0.04 1.67 1.78 2fazB1 ARG 64 HD2 0.13 0.03 0.06 -0.04 3.22 3.40 2fazB1 ARG 64 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 2fazB1 LEU 65 H -0.14 0.12 0.15 -0.55 8.37 7.96 2fazB1 LEU 65 HA -0.37 0.04 0.38 -0.75 4.35 3.64 2fazB1 LEU 65 HB2 -0.32 -0.00 0.17 -0.04 1.64 1.44 2fazB1 LEU 65 HB3 -0.25 -0.00 0.16 -0.04 1.64 1.51 2fazB1 LEU 65 HG -0.67 0.04 -0.16 -0.04 1.64 0.80 2fazB1 LEU 65 HD13 -1.97 0.04 0.11 -0.04 0.93 -0.93 2fazB1 LEU 65 HD23 -0.42 0.01 0.01 -0.04 0.89 0.46 2fazB1 ASN 66 H -0.44 0.65 0.40 -0.55 8.53 8.60 2fazB1 ASN 66 HA -0.01 -0.01 0.27 -0.75 4.76 4.25 2fazB1 ASN 66 HB2 -0.07 -0.07 -0.21 -0.04 2.88 2.50 2fazB1 ASN 66 HB3 0.01 0.11 0.08 -0.04 2.79 2.94 2fazB1 ASN 66 HD21 0.16 -0.02 -0.02 -0.04 7.03 7.11 2fazB1 ASN 66 HD22 0.12 0.02 -0.01 -0.04 7.74 7.82 2fazB1 ASP 67 H -0.05 0.47 -0.36 -0.55 8.40 7.91 2fazB1 ASP 67 HA 0.07 0.07 0.55 -0.75 4.63 4.57 2fazB1 ASP 67 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 2fazB1 ASP 67 HB3 0.25 0.03 0.03 -0.04 2.70 2.97 2fazB1 THR 68 H 0.13 0.13 0.21 -0.55 8.28 8.20 2fazB1 THR 68 HA 0.09 0.35 1.03 -0.75 4.39 5.11 2fazB1 THR 68 HB 0.08 -0.06 0.08 -0.04 4.32 4.37 2fazB1 THR 68 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 2fazB1 ILE 69 H 0.08 0.65 0.43 -0.55 8.25 8.86 2fazB1 ILE 69 HA 0.15 0.21 1.04 -0.75 4.18 4.82 2fazB1 ILE 69 HB 0.02 0.01 0.12 -0.04 1.89 1.99 2fazB1 ILE 69 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 2fazB1 ILE 69 HG13 -0.02 -0.01 -0.33 -0.04 1.21 0.81 2fazB1 ILE 69 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.62 2fazB1 ILE 69 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 2fazB1 GLN 70 H 0.12 0.58 0.37 -0.55 8.47 9.00 2fazB1 GLN 70 HA 0.04 0.30 0.83 -0.75 4.36 4.78 2fazB1 GLN 70 HB2 0.11 -0.09 0.12 -0.04 2.15 2.25 2fazB1 GLN 70 HB3 0.05 0.02 -0.04 -0.04 2.02 2.01 2fazB1 GLN 70 HG2 0.05 -0.06 -0.17 -0.04 2.40 2.18 2fazB1 GLN 70 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 2fazB1 GLN 70 HE21 0.02 0.17 -0.37 -0.04 6.97 6.75 2fazB1 GLN 70 HE22 0.02 -0.03 -0.22 -0.04 7.69 7.41 2fazB1 LEU 71 H -0.01 0.78 0.39 -0.55 8.37 8.98 2fazB1 LEU 71 HA -0.00 0.31 0.99 -0.75 4.35 4.90 2fazB1 LEU 71 HB2 -0.26 0.00 -0.10 -0.04 1.64 1.23 2fazB1 LEU 71 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.33 2fazB1 LEU 71 HG -0.09 -0.10 -0.31 -0.04 1.64 1.11 2fazB1 LEU 71 HD13 -0.11 0.04 -0.08 -0.04 0.93 0.74 2fazB1 LEU 71 HD23 -0.49 -0.00 -0.15 -0.04 0.89 0.21 2fazB1 LEU 72 H 0.11 0.78 0.23 -0.55 8.37 8.95 2fazB1 LEU 72 HA 0.05 0.10 0.80 -0.75 4.35 4.53 2fazB1 LEU 72 HB2 0.11 -0.01 -0.02 -0.04 1.64 1.68 2fazB1 LEU 72 HB3 0.29 0.06 0.10 -0.04 1.64 2.06 2fazB1 LEU 72 HG 0.07 0.03 0.09 -0.04 1.64 1.79 2fazB1 LEU 72 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 2fazB1 LEU 72 HD23 0.09 0.01 0.01 -0.04 0.89 0.95