============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 4 1.000 -2.253 9.438 -7.703 -99.200 -91.000 PHE 10 1.000 -5.412 15.885 -6.680 -99.200 -91.000 TYR 20 0.840 -15.078 13.213 -1.632 -99.200 -91.000 PHE 27 1.000 -2.504 16.237 1.200 -99.200 -91.000 TYR 43 0.840 -16.952 18.913 -5.954 -99.200 -91.000 PHE 53 1.000 -3.120 15.317 -2.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjiA10 MET 1 H 0.01 0.00 0.15 -0.55 8.47 8.08 2gjiA10 MET 1 HA 0.01 -0.07 0.20 -0.75 4.52 3.91 2gjiA10 MET 1 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 2gjiA10 MET 1 HB3 0.01 -0.12 0.02 -0.04 2.03 1.90 2gjiA10 MET 1 HG2 0.01 0.02 0.04 -0.04 2.63 2.66 2gjiA10 MET 1 HG3 0.01 -0.00 0.06 -0.04 2.56 2.59 2gjiA10 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.09 2gjiA10 ALA 2 H 0.02 0.13 -0.02 -0.55 8.40 7.99 2gjiA10 ALA 2 HA 0.03 0.29 0.88 -0.75 4.34 4.79 2gjiA10 ALA 2 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 2gjiA10 THR 3 H 0.03 0.08 -0.14 -0.55 8.28 7.71 2gjiA10 THR 3 HA 0.07 -0.09 0.39 -0.75 4.39 4.00 2gjiA10 THR 3 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 2gjiA10 THR 3 HG23 0.03 -0.05 0.01 -0.04 1.22 1.17 2gjiA10 PHE 4 H 0.13 0.26 0.27 -0.55 8.34 8.45 2gjiA10 PHE 4 HA -0.03 0.17 0.77 -0.75 4.62 4.77 2gjiA10 PHE 4 HB2 -0.05 0.13 -0.08 -0.04 3.15 3.11 2gjiA10 PHE 4 HB3 -0.06 -0.10 0.05 -0.04 3.06 2.91 2gjiA10 PHE 4 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 2gjiA10 PHE 4 HE2 -0.26 0.02 -0.11 -0.04 7.38 6.99 2gjiA10 PHE 4 HZ -0.14 -0.00 -0.17 -0.04 7.32 6.97 2gjiA10 GLN 5 H -0.47 0.26 0.13 -0.55 8.47 7.84 2gjiA10 GLN 5 HA -0.14 0.26 1.10 -0.75 4.36 4.82 2gjiA10 GLN 5 HB2 -0.08 -0.06 -0.08 -0.04 2.15 1.89 2gjiA10 GLN 5 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 2gjiA10 GLN 5 HG2 -0.07 0.02 -0.22 -0.04 2.40 2.08 2gjiA10 GLN 5 HG3 -0.05 0.00 -0.14 -0.04 2.39 2.16 2gjiA10 GLN 5 HE21 -0.04 0.03 -0.22 -0.04 6.97 6.70 2gjiA10 GLN 5 HE22 -0.05 0.01 -0.14 -0.04 7.69 7.46 2gjiA10 THR 6 H -0.11 0.51 0.12 -0.55 8.28 8.26 2gjiA10 THR 6 HA -0.19 0.13 0.88 -0.75 4.39 4.46 2gjiA10 THR 6 HB -0.24 0.01 -0.12 -0.04 4.32 3.92 2gjiA10 THR 6 HG23 -0.09 0.04 0.12 -0.04 1.22 1.25 2gjiA10 ASP 7 H -0.04 0.20 0.05 -0.55 8.40 8.07 2gjiA10 ASP 7 HA 0.03 0.13 0.74 -0.75 4.63 4.78 2gjiA10 ASP 7 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.67 2gjiA10 ASP 7 HB3 -0.00 0.02 0.18 -0.04 2.70 2.86 2gjiA10 ALA 8 H 0.09 0.31 -0.57 -0.55 8.40 7.69 2gjiA10 ALA 8 HA 0.07 0.07 0.41 -0.75 4.34 4.14 2gjiA10 ALA 8 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2gjiA10 ASP 9 H 0.05 0.09 0.18 -0.55 8.40 8.18 2gjiA10 ASP 9 HA -0.03 0.04 0.54 -0.75 4.63 4.43 2gjiA10 ASP 9 HB2 -0.10 0.16 0.14 -0.04 2.71 2.87 2gjiA10 ASP 9 HB3 -0.04 -0.18 0.34 -0.04 2.70 2.78 2gjiA10 PHE 10 H -0.53 0.46 0.43 -0.55 8.34 8.15 2gjiA10 PHE 10 HA -0.01 -0.01 0.89 -0.75 4.62 4.74 2gjiA10 PHE 10 HB2 -0.06 0.03 0.25 -0.04 3.15 3.32 2gjiA10 PHE 10 HB3 0.01 0.10 -0.01 -0.04 3.06 3.11 2gjiA10 PHE 10 HD2 -0.13 0.20 -0.11 -0.04 7.28 7.20 2gjiA10 PHE 10 HE2 -0.31 -0.03 -0.09 -0.04 7.38 6.90 2gjiA10 PHE 10 HZ -1.06 -0.01 -0.08 -0.04 7.32 6.13 2gjiA10 LEU 11 H 0.17 0.61 0.41 -0.55 8.37 9.01 2gjiA10 LEU 11 HA -0.00 0.25 1.10 -0.75 4.35 4.94 2gjiA10 LEU 11 HB2 0.05 0.01 0.00 -0.04 1.64 1.66 2gjiA10 LEU 11 HB3 0.04 0.02 -0.05 -0.04 1.64 1.62 2gjiA10 LEU 11 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 2gjiA10 LEU 11 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2gjiA10 LEU 11 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.65 2gjiA10 LEU 12 H 0.09 0.41 0.37 -0.55 8.37 8.69 2gjiA10 LEU 12 HA 0.07 0.47 1.16 -0.75 4.35 5.30 2gjiA10 LEU 12 HB2 0.09 0.06 -0.04 -0.04 1.64 1.71 2gjiA10 LEU 12 HB3 0.23 -0.13 0.00 -0.04 1.64 1.70 2gjiA10 LEU 12 HG -0.06 -0.06 -0.11 -0.04 1.64 1.37 2gjiA10 LEU 12 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.82 2gjiA10 LEU 12 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 2gjiA10 VAL 13 H 0.08 0.50 0.33 -0.55 8.24 8.61 2gjiA10 VAL 13 HA 0.12 0.33 1.09 -0.75 4.13 4.92 2gjiA10 VAL 13 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 2gjiA10 VAL 13 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 2gjiA10 VAL 13 HG23 0.04 0.00 -0.23 -0.04 0.95 0.72 2gjiA10 GLY 14 H 0.10 0.35 0.12 -0.55 8.43 8.44 2gjiA10 GLY 14 HA2 0.10 0.21 0.27 -0.51 4.01 4.08 2gjiA10 GLY 14 HA3 0.20 -0.10 0.26 -0.51 4.01 3.86 2gjiA10 ASP 15 H -0.28 0.11 0.05 -0.55 8.40 7.73 2gjiA10 ASP 15 HA -0.08 0.28 0.74 -0.75 4.63 4.81 2gjiA10 ASP 15 HB2 -0.07 -0.02 0.06 -0.04 2.71 2.64 2gjiA10 ASP 15 HB3 -0.15 -0.05 0.08 -0.04 2.70 2.54 2gjiA10 ASP 16 H -0.24 0.04 -0.59 -0.55 8.40 7.06 2gjiA10 ASP 16 HA -0.12 0.01 0.18 -0.75 4.63 3.95 2gjiA10 ASP 16 HB2 0.23 0.02 0.18 -0.04 2.71 3.10 2gjiA10 ASP 16 HB3 0.09 0.07 0.03 -0.04 2.70 2.85 2gjiA10 THR 17 H -0.71 -0.11 -0.41 -0.55 8.28 6.49 2gjiA10 THR 17 HA -0.13 0.24 0.54 -0.75 4.39 4.28 2gjiA10 THR 17 HB -0.06 -0.20 0.01 -0.04 4.32 4.03 2gjiA10 THR 17 HG23 -0.08 0.07 0.01 -0.04 1.22 1.17 2gjiA10 SER 18 H -0.06 0.26 0.18 -0.55 8.46 8.30 2gjiA10 SER 18 HA -0.07 0.14 0.41 -0.75 4.49 4.21 2gjiA10 SER 18 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 2gjiA10 SER 18 HB3 -0.01 0.04 0.11 -0.04 3.93 4.04 2gjiA10 ARG 19 H 0.00 0.05 -0.42 -0.55 8.46 7.54 2gjiA10 ARG 19 HA 0.04 0.15 0.50 -0.75 4.34 4.28 2gjiA10 ARG 19 HB2 0.12 0.00 -0.05 -0.04 1.90 1.94 2gjiA10 ARG 19 HB3 0.06 0.10 0.07 -0.04 1.80 1.99 2gjiA10 ARG 19 HG2 0.02 0.05 -0.02 -0.04 1.67 1.68 2gjiA10 ARG 19 HG3 0.02 -0.14 0.03 -0.04 1.67 1.54 2gjiA10 ARG 19 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 2gjiA10 ARG 19 HD3 0.04 0.13 0.03 -0.04 3.22 3.38 2gjiA10 TYR 20 H 0.14 0.30 -0.42 -0.55 8.29 7.76 2gjiA10 TYR 20 HA -0.04 0.07 0.31 -0.75 4.56 4.15 2gjiA10 TYR 20 HB2 -0.26 0.34 0.04 -0.04 3.06 3.14 2gjiA10 TYR 20 HB3 -0.20 0.04 -0.17 -0.04 2.98 2.60 2gjiA10 TYR 20 HD2 -0.06 0.01 -0.17 -0.04 7.15 6.89 2gjiA10 TYR 20 HE2 -0.01 0.07 -0.28 -0.04 6.85 6.60 2gjiA10 GLU 21 H -0.04 0.22 -0.32 -0.55 8.60 7.91 2gjiA10 GLU 21 HA -0.00 0.08 0.34 -0.75 4.29 3.95 2gjiA10 GLU 21 HB2 0.01 0.05 -0.04 -0.04 2.09 2.07 2gjiA10 GLU 21 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.83 2gjiA10 GLU 21 HG2 -0.06 -0.03 0.05 -0.04 2.34 2.26 2gjiA10 GLU 21 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.33 2gjiA10 GLU 22 H 0.02 0.19 -0.32 -0.55 8.60 7.95 2gjiA10 GLU 22 HA 0.03 0.10 0.40 -0.75 4.29 4.07 2gjiA10 GLU 22 HB2 0.02 0.04 0.10 -0.04 2.09 2.22 2gjiA10 GLU 22 HB3 0.03 0.03 0.14 -0.04 1.99 2.14 2gjiA10 GLU 22 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 2gjiA10 GLU 22 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.29 2gjiA10 VAL 23 H 0.05 0.70 -0.09 -0.55 8.24 8.35 2gjiA10 VAL 23 HA 0.05 0.06 0.36 -0.75 4.13 3.85 2gjiA10 VAL 23 HB 0.02 0.03 0.07 -0.04 2.12 2.20 2gjiA10 VAL 23 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 2gjiA10 VAL 23 HG23 0.04 -0.03 -0.02 -0.04 0.95 0.89 2gjiA10 MET 24 H 0.08 0.36 -0.39 -0.55 8.47 7.97 2gjiA10 MET 24 HA 0.36 0.03 0.42 -0.75 4.52 4.58 2gjiA10 MET 24 HB2 0.07 0.11 0.08 -0.04 2.15 2.37 2gjiA10 MET 24 HB3 0.12 -0.04 -0.12 -0.04 2.03 1.94 2gjiA10 MET 24 HG2 0.05 -0.01 -0.05 -0.04 2.63 2.59 2gjiA10 MET 24 HG3 0.02 -0.05 -0.10 -0.04 2.56 2.39 2gjiA10 MET 24 HE3 0.08 -0.00 -0.11 -0.04 2.10 2.03 2gjiA10 LYS 25 H 0.09 0.37 -0.35 -0.55 8.42 7.98 2gjiA10 LYS 25 HA 0.10 0.06 0.28 -0.75 4.32 4.00 2gjiA10 LYS 25 HB2 0.05 0.12 0.21 -0.04 1.87 2.22 2gjiA10 LYS 25 HB3 0.05 -0.02 -0.09 -0.04 1.79 1.68 2gjiA10 LYS 25 HG2 0.04 -0.08 -0.04 -0.04 1.46 1.34 2gjiA10 LYS 25 HG3 0.05 0.06 -0.04 -0.04 1.46 1.48 2gjiA10 LYS 25 HD2 0.06 -0.05 -0.20 -0.04 1.69 1.46 2gjiA10 LYS 25 HD3 0.04 0.11 -0.03 -0.04 1.68 1.76 2gjiA10 LYS 25 HE2 0.04 0.19 -0.10 -0.04 2.99 3.07 2gjiA10 LYS 25 HE3 0.03 -0.28 -0.03 -0.04 2.99 2.67 2gjiA10 THR 26 H 0.08 0.32 -0.44 -0.55 8.28 7.69 2gjiA10 THR 26 HA -0.00 0.01 0.29 -0.75 4.39 3.93 2gjiA10 THR 26 HB -0.08 -0.09 0.07 -0.04 4.32 4.18 2gjiA10 THR 26 HG23 0.01 -0.02 0.05 -0.04 1.22 1.21 2gjiA10 PHE 27 H 0.25 0.32 -0.77 -0.55 8.34 7.58 2gjiA10 PHE 27 HA -0.05 -0.01 0.61 -0.75 4.62 4.42 2gjiA10 PHE 27 HB2 0.19 0.32 0.16 -0.04 3.15 3.78 2gjiA10 PHE 27 HB3 0.05 -0.25 0.02 -0.04 3.06 2.83 2gjiA10 PHE 27 HD2 -0.09 0.00 0.03 -0.04 7.28 7.18 2gjiA10 PHE 27 HE2 -0.19 -0.01 0.03 -0.04 7.38 7.17 2gjiA10 PHE 27 HZ -0.26 -0.04 0.03 -0.04 7.32 7.02 2gjiA10 ASP 28 H 0.03 0.15 0.22 -0.55 8.40 8.25 2gjiA10 ASP 28 HA 0.06 0.19 0.33 -0.75 4.63 4.46 2gjiA10 ASP 28 HB2 0.04 -0.09 0.13 -0.04 2.71 2.75 2gjiA10 ASP 28 HB3 0.04 -0.00 0.01 -0.04 2.70 2.70 2gjiA10 THR 29 H 0.20 -0.01 -0.42 -0.55 8.28 7.50 2gjiA10 THR 29 HA 0.11 -0.00 0.30 -0.75 4.39 4.05 2gjiA10 THR 29 HB 0.10 0.02 -0.18 -0.04 4.32 4.23 2gjiA10 THR 29 HG23 0.13 -0.00 -0.13 -0.04 1.22 1.18 2gjiA10 VAL 30 H 0.25 0.34 -0.40 -0.55 8.24 7.89 2gjiA10 VAL 30 HA 0.12 -0.09 0.41 -0.75 4.13 3.82 2gjiA10 VAL 30 HB 0.20 0.35 0.07 -0.04 2.12 2.70 2gjiA10 VAL 30 HG13 0.06 -0.06 -0.41 -0.04 0.97 0.51 2gjiA10 VAL 30 HG23 0.37 -0.09 -0.07 -0.04 0.95 1.12 2gjiA10 GLU 31 H 0.04 0.46 0.30 -0.55 8.60 8.85 2gjiA10 GLU 31 HA 0.04 0.19 0.82 -0.75 4.29 4.59 2gjiA10 GLU 31 HB2 0.03 -0.08 -0.29 -0.04 2.09 1.72 2gjiA10 GLU 31 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 2gjiA10 GLU 31 HG2 0.02 -0.04 -0.10 -0.04 2.34 2.18 2gjiA10 GLU 31 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2gjiA10 ALA 32 H 0.01 0.40 0.28 -0.55 8.40 8.54 2gjiA10 ALA 32 HA 0.02 0.09 0.46 -0.75 4.34 4.16 2gjiA10 ALA 32 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 2gjiA10 VAL 33 H 0.03 0.24 0.17 -0.55 8.24 8.13 2gjiA10 VAL 33 HA 0.00 0.37 1.12 -0.75 4.13 4.87 2gjiA10 VAL 33 HB -0.00 -0.02 -0.16 -0.04 2.12 1.90 2gjiA10 VAL 33 HG13 0.04 0.00 -0.02 -0.04 0.97 0.96 2gjiA10 VAL 33 HG23 0.16 0.01 -0.32 -0.04 0.95 0.76 2gjiA10 ARG 34 H 0.05 0.53 0.27 -0.55 8.46 8.76 2gjiA10 ARG 34 HA 0.09 0.11 0.90 -0.75 4.34 4.69 2gjiA10 ARG 34 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 2gjiA10 ARG 34 HB3 -0.01 0.03 0.09 -0.04 1.80 1.86 2gjiA10 ARG 34 HG2 0.02 -0.12 -0.61 -0.04 1.67 0.91 2gjiA10 ARG 34 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 2gjiA10 ARG 34 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 2gjiA10 ARG 34 HD3 0.04 0.23 0.01 -0.04 3.22 3.46 2gjiA10 LYS 35 H -0.04 0.11 0.14 -0.55 8.42 8.08 2gjiA10 LYS 35 HA -1.38 0.07 0.50 -0.75 4.32 2.76 2gjiA10 LYS 35 HB2 -0.64 0.10 0.11 -0.04 1.87 1.40 2gjiA10 LYS 35 HB3 -0.39 -0.02 0.13 -0.04 1.79 1.46 2gjiA10 LYS 35 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.33 2gjiA10 LYS 35 HG3 -0.14 -0.08 -0.09 -0.04 1.46 1.11 2gjiA10 LYS 35 HD2 -0.09 -0.04 -0.27 -0.04 1.69 1.25 2gjiA10 LYS 35 HD3 -0.19 0.09 -0.71 -0.04 1.68 0.83 2gjiA10 LYS 35 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 2gjiA10 LYS 35 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 2gjiA10 SER 36 H -0.43 0.57 0.37 -0.55 8.46 8.42 2gjiA10 SER 36 HA -0.12 0.09 0.84 -0.75 4.49 4.55 2gjiA10 SER 36 HB2 -0.12 0.08 0.02 -0.04 3.95 3.89 2gjiA10 SER 36 HB3 -0.10 0.01 0.28 -0.04 3.93 4.08 2gjiA10 ASP 37 H -0.08 0.24 0.14 -0.55 8.40 8.15 2gjiA10 ASP 37 HA -0.06 0.08 0.25 -0.75 4.63 4.14 2gjiA10 ASP 37 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.68 2gjiA10 ASP 37 HB3 -0.03 0.04 0.01 -0.04 2.70 2.67 2gjiA10 LEU 38 H -0.05 -0.02 -0.39 -0.55 8.37 7.37 2gjiA10 LEU 38 HA -0.03 0.11 0.45 -0.75 4.35 4.13 2gjiA10 LEU 38 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 2gjiA10 LEU 38 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 2gjiA10 LEU 38 HG -0.03 -0.06 0.01 -0.04 1.64 1.52 2gjiA10 LEU 38 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 2gjiA10 LEU 38 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2gjiA10 ASP 39 H -0.06 0.08 -0.16 -0.55 8.40 7.71 2gjiA10 ASP 39 HA -0.03 0.17 0.90 -0.75 4.63 4.92 2gjiA10 ASP 39 HB2 -0.02 0.06 -0.14 -0.04 2.71 2.57 2gjiA10 ASP 39 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.63 2gjiA10 ASP 40 H -0.03 0.21 0.11 -0.55 8.40 8.14 2gjiA10 ASP 40 HA -0.09 0.15 0.48 -0.75 4.63 4.41 2gjiA10 ASP 40 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 2gjiA10 ASP 40 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 2gjiA10 ARG 41 H -0.01 0.05 -0.32 -0.55 8.46 7.62 2gjiA10 ARG 41 HA 0.05 0.12 0.64 -0.75 4.34 4.39 2gjiA10 ARG 41 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 2gjiA10 ARG 41 HB3 0.02 0.10 0.24 -0.04 1.80 2.12 2gjiA10 ARG 41 HG2 -0.00 -0.11 -0.05 -0.04 1.67 1.46 2gjiA10 ARG 41 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 2gjiA10 ARG 41 HD2 -0.01 0.09 0.06 -0.04 3.22 3.32 2gjiA10 ARG 41 HD3 -0.00 -0.01 -0.17 -0.04 3.22 3.00 2gjiA10 VAL 42 H -0.04 0.35 -0.66 -0.55 8.24 7.34 2gjiA10 VAL 42 HA 0.10 0.39 0.95 -0.75 4.13 4.81 2gjiA10 VAL 42 HB -0.04 0.04 0.10 -0.04 2.12 2.17 2gjiA10 VAL 42 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2gjiA10 VAL 42 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.61 2gjiA10 TYR 43 H 0.18 0.49 0.30 -0.55 8.29 8.72 2gjiA10 TYR 43 HA -0.00 0.20 0.92 -0.75 4.56 4.92 2gjiA10 TYR 43 HB2 0.08 -0.04 -0.02 -0.04 3.06 3.04 2gjiA10 TYR 43 HB3 0.01 0.03 -0.23 -0.04 2.98 2.75 2gjiA10 TYR 43 HD2 0.01 -0.04 -0.41 -0.04 7.15 6.67 2gjiA10 TYR 43 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 2gjiA10 MET 44 H -0.01 0.58 0.18 -0.55 8.47 8.68 2gjiA10 MET 44 HA -0.05 0.14 0.86 -0.75 4.52 4.71 2gjiA10 MET 44 HB2 -0.05 0.03 -0.03 -0.04 2.15 2.07 2gjiA10 MET 44 HB3 -0.04 -0.03 0.03 -0.04 2.03 1.95 2gjiA10 MET 44 HG2 -0.02 -0.05 0.38 -0.04 2.63 2.89 2gjiA10 MET 44 HG3 -0.03 -0.02 0.05 -0.04 2.56 2.52 2gjiA10 MET 44 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.02 2gjiA10 VAL 45 H -0.27 0.80 0.43 -0.55 8.24 8.65 2gjiA10 VAL 45 HA -0.16 0.14 0.91 -0.75 4.13 4.27 2gjiA10 VAL 45 HB -1.32 -0.01 0.17 -0.04 2.12 0.91 2gjiA10 VAL 45 HG13 -0.34 0.01 -0.21 -0.04 0.97 0.39 2gjiA10 VAL 45 HG23 -0.21 -0.00 -0.19 -0.04 0.95 0.51 2gjiA10 CYS 46 H -0.09 0.82 0.41 -0.55 8.50 9.09 2gjiA10 CYS 46 HA -0.08 0.01 0.87 -0.75 4.58 4.62 2gjiA10 CYS 46 HB2 -0.03 0.12 0.26 -0.04 2.97 3.28 2gjiA10 CYS 46 HB3 -0.02 0.08 0.07 -0.04 2.97 3.07 2gjiA10 LEU 47 H -0.02 0.05 0.21 -0.55 8.37 8.07 2gjiA10 LEU 47 HA 0.06 0.09 0.67 -0.75 4.35 4.42 2gjiA10 LEU 47 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.60 2gjiA10 LEU 47 HB3 0.12 0.08 0.06 -0.04 1.64 1.86 2gjiA10 LEU 47 HG 0.06 -0.06 -0.12 -0.04 1.64 1.48 2gjiA10 LEU 47 HD13 0.29 -0.03 -0.21 -0.04 0.93 0.94 2gjiA10 LEU 47 HD23 0.32 0.02 -0.37 -0.04 0.89 0.81 2gjiA10 LYS 48 H 0.07 0.54 0.21 -0.55 8.42 8.69 2gjiA10 LYS 48 HA 0.03 0.14 0.63 -0.75 4.32 4.37 2gjiA10 LYS 48 HB2 0.06 0.08 0.05 -0.04 1.87 2.01 2gjiA10 LYS 48 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 2gjiA10 LYS 48 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2gjiA10 LYS 48 HG3 0.04 0.05 -0.17 -0.04 1.46 1.34 2gjiA10 LYS 48 HD2 0.04 0.06 -0.02 -0.04 1.69 1.73 2gjiA10 LYS 48 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 2gjiA10 LYS 48 HE2 0.04 0.14 -0.04 -0.04 2.99 3.09 2gjiA10 LYS 48 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 2gjiA10 GLN 49 H 0.03 0.17 0.13 -0.55 8.47 8.25 2gjiA10 GLN 49 HA 0.03 0.14 0.77 -0.75 4.36 4.54 2gjiA10 GLN 49 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 2gjiA10 GLN 49 HB3 0.02 0.00 0.19 -0.04 2.02 2.19 2gjiA10 GLN 49 HG2 0.01 0.00 -0.11 -0.04 2.40 2.27 2gjiA10 GLN 49 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 2gjiA10 GLN 49 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2gjiA10 GLN 49 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 2gjiA10 GLY 50 H 0.03 0.27 0.15 -0.55 8.43 8.34 2gjiA10 GLY 50 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 2gjiA10 GLY 50 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 2gjiA10 SER 51 H 0.04 0.09 -0.51 -0.55 8.46 7.53 2gjiA10 SER 51 HA 0.04 0.15 0.63 -0.75 4.49 4.55 2gjiA10 SER 51 HB2 0.07 0.03 -0.05 -0.04 3.95 3.96 2gjiA10 SER 51 HB3 0.07 -0.09 -0.01 -0.04 3.93 3.86 2gjiA10 THR 52 H 0.05 0.19 0.13 -0.55 8.28 8.10 2gjiA10 THR 52 HA 0.09 0.19 0.78 -0.75 4.39 4.68 2gjiA10 THR 52 HB 0.02 -0.05 -0.02 -0.04 4.32 4.23 2gjiA10 THR 52 HG23 0.01 0.01 -0.27 -0.04 1.22 0.94 2gjiA10 PHE 53 H 0.19 0.43 0.18 -0.55 8.34 8.59 2gjiA10 PHE 53 HA -0.11 0.07 0.72 -0.75 4.62 4.55 2gjiA10 PHE 53 HB2 0.09 -0.00 0.03 -0.04 3.15 3.23 2gjiA10 PHE 53 HB3 -0.15 0.03 0.22 -0.04 3.06 3.12 2gjiA10 PHE 53 HD2 -0.15 -0.02 -0.29 -0.04 7.28 6.78 2gjiA10 PHE 53 HE2 -0.31 0.02 -0.09 -0.04 7.38 6.95 2gjiA10 PHE 53 HZ -0.44 -0.00 -0.07 -0.04 7.32 6.76 2gjiA10 VAL 54 H -0.13 0.27 0.22 -0.55 8.24 8.06 2gjiA10 VAL 54 HA 0.03 0.17 1.02 -0.75 4.13 4.59 2gjiA10 VAL 54 HB -0.00 0.02 0.06 -0.04 2.12 2.16 2gjiA10 VAL 54 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.68 2gjiA10 VAL 54 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 2gjiA10 LEU 55 H 0.08 0.45 0.17 -0.55 8.37 8.52 2gjiA10 LEU 55 HA 0.10 0.19 1.00 -0.75 4.35 4.89 2gjiA10 LEU 55 HB2 0.19 0.01 0.31 -0.04 1.64 2.11 2gjiA10 LEU 55 HB3 0.11 -0.01 0.11 -0.04 1.64 1.80 2gjiA10 LEU 55 HG 0.31 0.05 -0.27 -0.04 1.64 1.70 2gjiA10 LEU 55 HD13 0.01 -0.06 -0.23 -0.04 0.93 0.62 2gjiA10 LEU 55 HD23 0.20 0.03 -0.03 -0.04 0.89 1.04 2gjiA10 ASN 56 H 0.06 0.31 0.10 -0.55 8.53 8.45 2gjiA10 ASN 56 HA 0.03 0.10 0.42 -0.75 4.76 4.55 2gjiA10 ASN 56 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 2gjiA10 ASN 56 HB3 0.02 0.05 0.05 -0.04 2.79 2.86 2gjiA10 ASN 56 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2gjiA10 ASN 56 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2gjiA10 GLY 57 H 0.06 0.08 -0.28 -0.55 8.43 7.74 2gjiA10 GLY 57 HA2 0.03 0.25 0.84 -0.51 4.01 4.62 2gjiA10 GLY 57 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 2gjiA10 GLY 58 H 0.06 0.30 -0.39 -0.55 8.43 7.85 2gjiA10 GLY 58 HA2 0.09 0.07 0.33 -0.51 4.01 4.00 2gjiA10 GLY 58 HA3 0.04 0.16 0.30 -0.51 4.01 4.00 2gjiA10 ILE 59 H -0.02 0.31 0.21 -0.55 8.25 8.20 2gjiA10 ILE 59 HA -0.08 0.11 0.54 -0.75 4.18 4.00 2gjiA10 ILE 59 HB -0.08 0.04 0.11 -0.04 1.89 1.92 2gjiA10 ILE 59 HG12 -0.17 0.01 0.10 -0.04 1.49 1.39 2gjiA10 ILE 59 HG13 -0.26 0.06 0.10 -0.04 1.21 1.06 2gjiA10 ILE 59 HG23 -0.13 -0.00 0.05 -0.04 0.93 0.81 2gjiA10 ILE 59 HD13 -0.57 -0.01 -0.01 -0.04 0.88 0.25 2gjiA10 GLU 60 H -0.01 0.14 -0.04 -0.55 8.60 8.15 2gjiA10 GLU 60 HA -0.01 0.12 0.42 -0.75 4.29 4.07 2gjiA10 GLU 60 HB2 0.01 0.11 0.09 -0.04 2.09 2.25 2gjiA10 GLU 60 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2gjiA10 GLU 60 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 2gjiA10 GLU 60 HG3 -0.00 -0.06 0.13 -0.04 2.34 2.37 2gjiA10 GLU 61 H 0.02 0.35 -0.36 -0.55 8.60 8.06 2gjiA10 GLU 61 HA 0.02 0.09 0.33 -0.75 4.29 3.97 2gjiA10 GLU 61 HB2 0.04 0.04 0.01 -0.04 2.09 2.13 2gjiA10 GLU 61 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 2gjiA10 GLU 61 HG2 0.07 -0.39 -0.12 -0.04 2.34 1.85 2gjiA10 GLU 61 HG3 0.06 0.14 -0.17 -0.04 2.34 2.33 2gjiA10 LEU 62 H 0.03 0.17 -0.59 -0.55 8.37 7.43 2gjiA10 LEU 62 HA 0.09 0.07 0.43 -0.75 4.35 4.18 2gjiA10 LEU 62 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 2gjiA10 LEU 62 HB3 -0.04 0.16 0.03 -0.04 1.64 1.76 2gjiA10 LEU 62 HG 0.00 -0.05 -0.10 -0.04 1.64 1.45 2gjiA10 LEU 62 HD13 0.33 0.00 -0.04 -0.04 0.93 1.18 2gjiA10 LEU 62 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.63 2gjiA10 ARG 63 H -0.01 0.49 -0.10 -0.55 8.46 8.28 2gjiA10 ARG 63 HA -0.04 0.02 0.46 -0.75 4.34 4.03 2gjiA10 ARG 63 HB2 -0.01 0.06 0.14 -0.04 1.90 2.06 2gjiA10 ARG 63 HB3 0.00 -0.08 -0.11 -0.04 1.80 1.56 2gjiA10 ARG 63 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.63 2gjiA10 ARG 63 HG3 -0.05 -0.03 0.09 -0.04 1.67 1.64 2gjiA10 ARG 63 HD2 -0.03 0.10 -0.05 -0.04 3.22 3.20 2gjiA10 ARG 63 HD3 -0.03 -0.09 -0.19 -0.04 3.22 2.88 2gjiA10 LEU 64 H 0.01 0.47 -0.28 -0.55 8.37 8.02 2gjiA10 LEU 64 HA 0.01 0.01 0.31 -0.75 4.35 3.93 2gjiA10 LEU 64 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 2gjiA10 LEU 64 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 2gjiA10 LEU 64 HG 0.01 0.05 -0.02 -0.04 1.64 1.64 2gjiA10 LEU 64 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2gjiA10 LEU 64 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2gjiA10 LEU 65 H 0.02 0.27 -0.45 -0.55 8.37 7.65 2gjiA10 LEU 65 HA 0.01 0.04 0.36 -0.75 4.35 4.01 2gjiA10 LEU 65 HB2 0.05 0.19 0.24 -0.04 1.64 2.07 2gjiA10 LEU 65 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 2gjiA10 LEU 65 HG 0.02 0.01 0.04 -0.04 1.64 1.67 2gjiA10 LEU 65 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.94 2gjiA10 LEU 65 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2gjiA10 THR 66 H 0.01 0.35 0.02 -0.55 8.28 8.11 2gjiA10 THR 66 HA 0.03 0.05 0.36 -0.75 4.39 4.08 2gjiA10 THR 66 HB -0.04 0.02 0.05 -0.04 4.32 4.31 2gjiA10 THR 66 HG23 -0.04 -0.01 0.02 -0.04 1.22 1.15 2gjiA10 GLY 67 H 0.02 0.32 -0.58 -0.55 8.43 7.65 2gjiA10 GLY 67 HA2 0.02 0.07 0.22 -0.51 4.01 3.82 2gjiA10 GLY 67 HA3 0.03 0.11 0.66 -0.51 4.01 4.31 2gjiA10 ASP 68 H 0.04 0.30 0.03 -0.55 8.40 8.22 2gjiA10 ASP 68 HA 0.06 0.19 0.96 -0.75 4.63 5.09 2gjiA10 ASP 68 HB2 0.22 0.07 -0.15 -0.04 2.71 2.80 2gjiA10 ASP 68 HB3 0.22 -0.13 0.08 -0.04 2.70 2.84 2gjiA10 SER 69 H 0.04 0.24 0.10 -0.55 8.46 8.30 2gjiA10 SER 69 HA 0.01 0.15 0.52 -0.75 4.49 4.42 2gjiA10 SER 69 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2gjiA10 SER 69 HB3 0.01 0.04 0.08 -0.04 3.93 4.03 2gjiA10 THR 70 H 0.07 -0.08 -0.41 -0.55 8.28 7.31 2gjiA10 THR 70 HA 0.04 0.20 0.59 -0.75 4.39 4.46 2gjiA10 THR 70 HB 0.06 0.06 0.02 -0.04 4.32 4.42 2gjiA10 THR 70 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2gjiA10 LEU 71 H 0.10 0.03 -0.25 -0.55 8.37 7.70 2gjiA10 LEU 71 HA 0.10 0.04 0.40 -0.75 4.35 4.14 2gjiA10 LEU 71 HB2 -0.36 -0.12 0.06 -0.04 1.64 1.18 2gjiA10 LEU 71 HB3 -0.10 0.12 0.11 -0.04 1.64 1.73 2gjiA10 LEU 71 HG -0.25 0.03 -0.17 -0.04 1.64 1.22 2gjiA10 LEU 71 HD13 -0.51 -0.01 -0.11 -0.04 0.93 0.26 2gjiA10 LEU 71 HD23 -0.13 -0.02 -0.26 -0.04 0.89 0.44 2gjiA10 GLU 72 H 0.02 0.18 0.43 -0.55 8.60 8.69 2gjiA10 GLU 72 HA -0.11 0.13 0.88 -0.75 4.29 4.43 2gjiA10 GLU 72 HB2 -0.01 -0.08 0.09 -0.04 2.09 2.04 2gjiA10 GLU 72 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.94 2gjiA10 GLU 72 HG2 -0.02 0.15 -0.66 -0.04 2.34 1.77 2gjiA10 GLU 72 HG3 0.01 0.16 -0.03 -0.04 2.34 2.44 2gjiA10 ILE 73 H -0.24 0.17 0.18 -0.55 8.25 7.81 2gjiA10 ILE 73 HA -0.09 0.42 1.12 -0.75 4.18 4.87 2gjiA10 ILE 73 HB -0.87 -0.04 0.10 -0.04 1.89 1.05 2gjiA10 ILE 73 HG12 -0.37 0.08 -0.11 -0.04 1.49 1.06 2gjiA10 ILE 73 HG13 -0.38 -0.09 -0.17 -0.04 1.21 0.52 2gjiA10 ILE 73 HG23 -0.41 0.01 -0.10 -0.04 0.93 0.39 2gjiA10 ILE 73 HD13 -0.80 -0.00 -0.09 -0.04 0.88 -0.05 2gjiA10 GLN 74 H 0.03 0.46 0.31 -0.55 8.47 8.73 2gjiA10 GLN 74 HA 0.00 0.24 0.91 -0.75 4.36 4.76 2gjiA10 GLN 74 HB2 0.03 -0.09 -0.10 -0.04 2.15 1.94 2gjiA10 GLN 74 HB3 0.02 0.08 0.01 -0.04 2.02 2.08 2gjiA10 GLN 74 HG2 -0.02 0.11 -0.57 -0.04 2.40 1.88 2gjiA10 GLN 74 HG3 0.01 -0.02 -0.34 -0.04 2.39 2.00 2gjiA10 GLN 74 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.93 2gjiA10 GLN 74 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2gjiA10 PRO 75 HA 0.11 0.10 0.49 -0.51 4.44 4.62 2gjiA10 PRO 75 HB2 0.05 0.05 0.06 -0.04 2.28 2.40 2gjiA10 PRO 75 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2gjiA10 PRO 75 HG2 0.04 0.02 0.13 -0.04 2.03 2.17 2gjiA10 PRO 75 HG3 0.05 0.05 0.10 -0.04 2.03 2.18 2gjiA10 PRO 75 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 2gjiA10 PRO 75 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 2gjiA10 MET 76 H 0.10 0.22 0.35 -0.55 8.47 8.59 2gjiA10 MET 76 HA 0.03 -0.01 0.36 -0.75 4.52 4.15 2gjiA10 MET 76 HB2 0.03 -0.15 -0.15 -0.04 2.15 1.84 2gjiA10 MET 76 HB3 0.03 0.09 -0.17 -0.04 2.03 1.93 2gjiA10 MET 76 HG2 0.00 -0.02 -0.09 -0.04 2.63 2.48 2gjiA10 MET 76 HG3 -0.02 -0.03 -0.20 -0.04 2.56 2.26 2gjiA10 MET 76 HE3 -0.02 -0.01 -0.16 -0.04 2.10 1.87 2gjiA10 ILE 77 H 0.01 0.13 0.16 -0.55 8.25 8.01 2gjiA10 ILE 77 HA 0.01 0.16 0.91 -0.75 4.18 4.51 2gjiA10 ILE 77 HB 0.01 -0.04 0.05 -0.04 1.89 1.86 2gjiA10 ILE 77 HG12 0.02 0.20 -0.14 -0.04 1.49 1.53 2gjiA10 ILE 77 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.10 2gjiA10 ILE 77 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2gjiA10 ILE 77 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 2gjiA10 VAL 78 H 0.01 0.15 0.10 -0.55 8.24 7.94 2gjiA10 VAL 78 HA -0.00 0.17 0.65 -0.75 4.13 4.20 2gjiA10 VAL 78 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 2gjiA10 VAL 78 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 2gjiA10 VAL 78 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 2gjiA10 PRO 79 HA -0.00 0.00 0.44 -0.51 4.44 4.37 2gjiA10 PRO 79 HB2 -0.00 0.10 0.08 -0.04 2.28 2.41 2gjiA10 PRO 79 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2gjiA10 PRO 79 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2gjiA10 PRO 79 HG3 -0.01 0.01 0.10 -0.04 2.03 2.10 2gjiA10 PRO 79 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 2gjiA10 PRO 79 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 2gjiA10 THR 80 H -0.00 0.11 0.23 -0.55 8.28 8.07 2gjiA10 THR 80 HA -0.00 0.07 0.32 -0.75 4.39 4.03 2gjiA10 THR 80 HB 0.00 0.06 0.11 -0.04 4.32 4.45 2gjiA10 THR 80 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 2gjiA10 THR 81 H -0.00 0.12 0.04 -0.55 8.28 7.90 2gjiA10 THR 81 HA -0.00 0.22 0.90 -0.75 4.39 4.75 2gjiA10 THR 81 HB -0.00 0.05 0.11 -0.04 4.32 4.44 2gjiA10 THR 81 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2gjiA10 GLU 82 H -0.00 0.18 -0.21 -0.55 8.60 8.02 2gjiA10 GLU 82 HA -0.00 0.09 0.17 -0.75 4.29 3.79 2gjiA10 GLU 82 HB2 -0.00 0.00 0.02 -0.04 2.09 2.07 2gjiA10 GLU 82 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2gjiA10 GLU 82 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.30 2gjiA10 GLU 82 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31