============================================================================= 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 -2.302 9.253 -7.830 -99.200 -91.000 PHE 10 1.000 -5.365 15.954 -6.804 -99.200 -91.000 TYR 20 0.840 -15.938 20.208 -2.205 -99.200 -91.000 PHE 27 1.000 -1.572 15.637 0.878 -99.200 -91.000 TYR 43 0.840 -16.962 18.589 -6.119 -99.200 -91.000 PHE 53 1.000 -2.842 15.613 -2.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjiA1 MET 1 H 0.02 0.00 0.09 -0.55 8.47 8.03 2gjiA1 MET 1 HA 0.02 -0.03 0.16 -0.75 4.52 3.91 2gjiA1 MET 1 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 2gjiA1 MET 1 HB3 0.01 0.00 0.08 -0.04 2.03 2.09 2gjiA1 MET 1 HG2 0.01 0.01 -0.12 -0.04 2.63 2.49 2gjiA1 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 2gjiA1 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2gjiA1 ALA 2 H 0.03 0.19 0.01 -0.55 8.40 8.08 2gjiA1 ALA 2 HA 0.04 0.28 0.91 -0.75 4.34 4.82 2gjiA1 ALA 2 HB3 0.03 -0.00 0.14 -0.04 1.41 1.54 2gjiA1 THR 3 H 0.04 0.07 -0.19 -0.55 8.28 7.65 2gjiA1 THR 3 HA 0.08 -0.01 0.30 -0.75 4.39 4.01 2gjiA1 THR 3 HB 0.04 -0.02 -0.04 -0.04 4.32 4.26 2gjiA1 THR 3 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.18 2gjiA1 PHE 4 H 0.15 0.23 0.26 -0.55 8.34 8.43 2gjiA1 PHE 4 HA -0.03 0.16 0.78 -0.75 4.62 4.78 2gjiA1 PHE 4 HB2 -0.05 0.10 -0.14 -0.04 3.15 3.01 2gjiA1 PHE 4 HB3 -0.07 -0.08 0.06 -0.04 3.06 2.93 2gjiA1 PHE 4 HD2 -0.12 0.00 -0.21 -0.04 7.28 6.91 2gjiA1 PHE 4 HE2 -0.17 0.00 -0.11 -0.04 7.38 7.07 2gjiA1 PHE 4 HZ -0.10 -0.03 -0.15 -0.04 7.32 7.01 2gjiA1 GLN 5 H -0.37 0.25 0.14 -0.55 8.47 7.95 2gjiA1 GLN 5 HA 0.10 0.33 1.13 -0.75 4.36 5.16 2gjiA1 GLN 5 HB2 0.02 -0.08 -0.07 -0.04 2.15 1.98 2gjiA1 GLN 5 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 2gjiA1 GLN 5 HG2 0.05 0.01 -0.20 -0.04 2.40 2.22 2gjiA1 GLN 5 HG3 0.03 -0.01 -0.13 -0.04 2.39 2.23 2gjiA1 GLN 5 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 2gjiA1 GLN 5 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 2gjiA1 THR 6 H 0.11 0.53 0.13 -0.55 8.28 8.51 2gjiA1 THR 6 HA -0.01 0.09 0.71 -0.75 4.39 4.43 2gjiA1 THR 6 HB 0.10 0.05 -0.20 -0.04 4.32 4.23 2gjiA1 THR 6 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 2gjiA1 ASP 7 H 0.05 0.20 0.07 -0.55 8.40 8.17 2gjiA1 ASP 7 HA 0.11 0.17 0.90 -0.75 4.63 5.05 2gjiA1 ASP 7 HB2 0.04 -0.05 0.04 -0.04 2.71 2.71 2gjiA1 ASP 7 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 2gjiA1 ALA 8 H 0.16 0.25 -0.42 -0.55 8.40 7.84 2gjiA1 ALA 8 HA 0.08 0.07 0.43 -0.75 4.34 4.16 2gjiA1 ALA 8 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 2gjiA1 ASP 9 H 0.03 0.09 0.18 -0.55 8.40 8.15 2gjiA1 ASP 9 HA -0.17 0.08 0.57 -0.75 4.63 4.35 2gjiA1 ASP 9 HB2 -0.12 0.08 0.08 -0.04 2.71 2.71 2gjiA1 ASP 9 HB3 -0.07 -0.13 0.27 -0.04 2.70 2.74 2gjiA1 PHE 10 H -0.60 0.44 0.44 -0.55 8.34 8.06 2gjiA1 PHE 10 HA -0.01 -0.11 0.89 -0.75 4.62 4.63 2gjiA1 PHE 10 HB2 -0.08 0.13 0.16 -0.04 3.15 3.32 2gjiA1 PHE 10 HB3 -0.02 0.08 -0.04 -0.04 3.06 3.04 2gjiA1 PHE 10 HD2 -0.14 0.18 -0.22 -0.04 7.28 7.06 2gjiA1 PHE 10 HE2 -0.34 -0.02 -0.10 -0.04 7.38 6.87 2gjiA1 PHE 10 HZ -0.99 -0.00 -0.08 -0.04 7.32 6.20 2gjiA1 LEU 11 H 0.15 0.74 0.37 -0.55 8.37 9.09 2gjiA1 LEU 11 HA 0.03 0.29 1.13 -0.75 4.35 5.05 2gjiA1 LEU 11 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 2gjiA1 LEU 11 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 2gjiA1 LEU 11 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 2gjiA1 LEU 11 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 2gjiA1 LEU 11 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.61 2gjiA1 LEU 12 H 0.09 0.68 0.47 -0.55 8.37 9.06 2gjiA1 LEU 12 HA 0.03 0.43 1.18 -0.75 4.35 5.24 2gjiA1 LEU 12 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.67 2gjiA1 LEU 12 HB3 0.11 -0.10 0.08 -0.04 1.64 1.69 2gjiA1 LEU 12 HG 0.02 0.02 0.01 -0.04 1.64 1.64 2gjiA1 LEU 12 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 2gjiA1 LEU 12 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.74 2gjiA1 VAL 13 H 0.00 0.50 0.30 -0.55 8.24 8.49 2gjiA1 VAL 13 HA 0.05 0.32 1.10 -0.75 4.13 4.85 2gjiA1 VAL 13 HB -0.00 -0.00 0.14 -0.04 2.12 2.21 2gjiA1 VAL 13 HG13 0.01 0.05 -0.02 -0.04 0.97 0.96 2gjiA1 VAL 13 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 2gjiA1 GLY 14 H 0.04 0.23 0.06 -0.55 8.43 8.21 2gjiA1 GLY 14 HA2 0.00 0.23 0.51 -0.51 4.01 4.25 2gjiA1 GLY 14 HA3 0.01 -0.11 0.28 -0.51 4.01 3.68 2gjiA1 ASP 15 H 0.00 0.09 0.04 -0.55 8.40 7.98 2gjiA1 ASP 15 HA 0.01 0.27 0.82 -0.75 4.63 4.97 2gjiA1 ASP 15 HB2 0.00 -0.05 -0.02 -0.04 2.71 2.60 2gjiA1 ASP 15 HB3 0.00 0.07 0.15 -0.04 2.70 2.88 2gjiA1 ASP 16 H 0.01 0.02 -0.08 -0.55 8.40 7.81 2gjiA1 ASP 16 HA -0.00 0.06 0.31 -0.75 4.63 4.24 2gjiA1 ASP 16 HB2 0.00 0.15 0.18 -0.04 2.71 3.01 2gjiA1 ASP 16 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 2gjiA1 THR 17 H -0.08 0.03 0.01 -0.55 8.28 7.69 2gjiA1 THR 17 HA -0.01 0.30 0.90 -0.75 4.39 4.84 2gjiA1 THR 17 HB 0.02 -0.15 -0.02 -0.04 4.32 4.13 2gjiA1 THR 17 HG23 0.00 0.07 -0.10 -0.04 1.22 1.15 2gjiA1 SER 18 H 0.03 0.29 0.16 -0.55 8.46 8.40 2gjiA1 SER 18 HA 0.20 0.13 0.42 -0.75 4.49 4.49 2gjiA1 SER 18 HB2 0.05 0.07 0.13 -0.04 3.95 4.17 2gjiA1 SER 18 HB3 0.05 0.04 0.04 -0.04 3.93 4.02 2gjiA1 ARG 19 H 0.07 0.08 -0.41 -0.55 8.46 7.65 2gjiA1 ARG 19 HA 0.01 0.13 0.48 -0.75 4.34 4.21 2gjiA1 ARG 19 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 2gjiA1 ARG 19 HB3 0.03 0.04 -0.05 -0.04 1.80 1.77 2gjiA1 ARG 19 HG2 0.01 0.12 -0.00 -0.04 1.67 1.76 2gjiA1 ARG 19 HG3 0.00 -0.12 0.11 -0.04 1.67 1.61 2gjiA1 ARG 19 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2gjiA1 ARG 19 HD3 0.01 0.10 -0.00 -0.04 3.22 3.29 2gjiA1 TYR 20 H 0.27 0.39 -0.65 -0.55 8.29 7.76 2gjiA1 TYR 20 HA -0.09 0.04 0.29 -0.75 4.56 4.04 2gjiA1 TYR 20 HB2 -0.30 -0.01 -0.01 -0.04 3.06 2.69 2gjiA1 TYR 20 HB3 -0.28 0.13 0.11 -0.04 2.98 2.89 2gjiA1 TYR 20 HD2 -0.31 -0.03 -0.09 -0.04 7.15 6.68 2gjiA1 TYR 20 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 2gjiA1 GLU 21 H -0.67 0.27 -0.38 -0.55 8.60 7.28 2gjiA1 GLU 21 HA -0.55 0.09 0.39 -0.75 4.29 3.47 2gjiA1 GLU 21 HB2 -0.29 0.05 -0.03 -0.04 2.09 1.78 2gjiA1 GLU 21 HB3 -0.82 0.01 0.04 -0.04 1.99 1.17 2gjiA1 GLU 21 HG2 -0.23 0.03 0.14 -0.04 2.34 2.24 2gjiA1 GLU 21 HG3 -0.15 0.02 -0.06 -0.04 2.34 2.12 2gjiA1 GLU 22 H -0.14 0.11 -0.18 -0.55 8.60 7.85 2gjiA1 GLU 22 HA -0.04 0.10 0.39 -0.75 4.29 3.98 2gjiA1 GLU 22 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 2gjiA1 GLU 22 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 2gjiA1 GLU 22 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.26 2gjiA1 GLU 22 HG3 -0.00 0.03 -0.21 -0.04 2.34 2.12 2gjiA1 VAL 23 H -0.03 0.67 -0.13 -0.55 8.24 8.20 2gjiA1 VAL 23 HA 0.05 0.05 0.31 -0.75 4.13 3.79 2gjiA1 VAL 23 HB 0.03 0.03 0.03 -0.04 2.12 2.17 2gjiA1 VAL 23 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 2gjiA1 VAL 23 HG23 0.03 -0.05 -0.12 -0.04 0.95 0.76 2gjiA1 MET 24 H 0.00 0.37 -0.35 -0.55 8.47 7.94 2gjiA1 MET 24 HA 0.23 0.04 0.44 -0.75 4.52 4.48 2gjiA1 MET 24 HB2 -0.03 0.16 0.11 -0.04 2.15 2.35 2gjiA1 MET 24 HB3 0.08 -0.01 -0.12 -0.04 2.03 1.93 2gjiA1 MET 24 HG2 0.08 -0.02 -0.05 -0.04 2.63 2.60 2gjiA1 MET 24 HG3 0.03 -0.05 -0.06 -0.04 2.56 2.44 2gjiA1 MET 24 HE3 0.08 -0.00 -0.11 -0.04 2.10 2.02 2gjiA1 LYS 25 H 0.01 0.46 -0.24 -0.55 8.42 8.10 2gjiA1 LYS 25 HA 0.05 0.07 0.27 -0.75 4.32 3.95 2gjiA1 LYS 25 HB2 -0.02 0.09 0.20 -0.04 1.87 2.10 2gjiA1 LYS 25 HB3 0.00 -0.03 -0.09 -0.04 1.79 1.63 2gjiA1 LYS 25 HG2 -0.03 -0.08 -0.06 -0.04 1.46 1.25 2gjiA1 LYS 25 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 2gjiA1 LYS 25 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.48 2gjiA1 LYS 25 HD3 -0.08 -0.01 -0.07 -0.04 1.68 1.48 2gjiA1 LYS 25 HE2 -0.01 0.09 -0.10 -0.04 2.99 2.92 2gjiA1 LYS 25 HE3 -0.04 -0.09 -0.11 -0.04 2.99 2.71 2gjiA1 THR 26 H 0.09 0.31 -0.69 -0.55 8.28 7.44 2gjiA1 THR 26 HA 0.01 -0.02 0.29 -0.75 4.39 3.92 2gjiA1 THR 26 HB 0.02 -0.10 0.07 -0.04 4.32 4.27 2gjiA1 THR 26 HG23 0.05 0.01 0.06 -0.04 1.22 1.31 2gjiA1 PHE 27 H 0.25 0.57 -0.57 -0.55 8.34 8.04 2gjiA1 PHE 27 HA -0.12 0.07 0.90 -0.75 4.62 4.72 2gjiA1 PHE 27 HB2 0.10 0.17 0.14 -0.04 3.15 3.52 2gjiA1 PHE 27 HB3 -0.18 -0.21 0.04 -0.04 3.06 2.66 2gjiA1 PHE 27 HD2 -0.40 -0.03 -0.03 -0.04 7.28 6.77 2gjiA1 PHE 27 HE2 -0.27 -0.04 0.09 -0.04 7.38 7.12 2gjiA1 PHE 27 HZ -0.19 0.01 0.18 -0.04 7.32 7.28 2gjiA1 ASP 28 H -0.12 0.19 0.16 -0.55 8.40 8.08 2gjiA1 ASP 28 HA 0.02 0.19 0.35 -0.75 4.63 4.44 2gjiA1 ASP 28 HB2 -0.06 0.02 0.16 -0.04 2.71 2.78 2gjiA1 ASP 28 HB3 -0.02 -0.05 0.00 -0.04 2.70 2.59 2gjiA1 THR 29 H 0.13 -0.01 -0.46 -0.55 8.28 7.38 2gjiA1 THR 29 HA 0.12 0.02 0.29 -0.75 4.39 4.07 2gjiA1 THR 29 HB 0.36 0.04 -0.13 -0.04 4.32 4.55 2gjiA1 THR 29 HG23 0.27 -0.05 -0.23 -0.04 1.22 1.17 2gjiA1 VAL 30 H 0.24 0.52 -0.42 -0.55 8.24 8.03 2gjiA1 VAL 30 HA 0.14 -0.10 0.35 -0.75 4.13 3.77 2gjiA1 VAL 30 HB 0.15 0.25 -0.03 -0.04 2.12 2.45 2gjiA1 VAL 30 HG13 0.04 -0.05 -0.34 -0.04 0.97 0.59 2gjiA1 VAL 30 HG23 0.39 -0.07 -0.02 -0.04 0.95 1.21 2gjiA1 GLU 31 H 0.03 0.42 0.32 -0.55 8.60 8.82 2gjiA1 GLU 31 HA 0.03 0.19 0.87 -0.75 4.29 4.63 2gjiA1 GLU 31 HB2 0.03 -0.10 -0.27 -0.04 2.09 1.71 2gjiA1 GLU 31 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 2gjiA1 GLU 31 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 2gjiA1 GLU 31 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 2gjiA1 ALA 32 H -0.01 0.37 0.33 -0.55 8.40 8.55 2gjiA1 ALA 32 HA -0.00 0.13 0.51 -0.75 4.34 4.22 2gjiA1 ALA 32 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2gjiA1 VAL 33 H 0.02 0.24 0.20 -0.55 8.24 8.14 2gjiA1 VAL 33 HA 0.03 0.25 1.04 -0.75 4.13 4.69 2gjiA1 VAL 33 HB 0.06 -0.02 -0.03 -0.04 2.12 2.09 2gjiA1 VAL 33 HG13 0.31 0.00 -0.18 -0.04 0.97 1.06 2gjiA1 VAL 33 HG23 -0.06 0.04 -0.26 -0.04 0.95 0.63 2gjiA1 ARG 34 H 0.13 0.46 0.25 -0.55 8.46 8.74 2gjiA1 ARG 34 HA 0.11 0.11 0.85 -0.75 4.34 4.65 2gjiA1 ARG 34 HB2 0.01 0.03 0.04 -0.04 1.90 1.95 2gjiA1 ARG 34 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.80 2gjiA1 ARG 34 HG2 0.03 0.10 -0.24 -0.04 1.67 1.53 2gjiA1 ARG 34 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 2gjiA1 ARG 34 HD2 0.03 -0.07 0.19 -0.04 3.22 3.33 2gjiA1 ARG 34 HD3 0.03 0.01 0.08 -0.04 3.22 3.30 2gjiA1 LYS 35 H 0.01 0.14 0.16 -0.55 8.42 8.18 2gjiA1 LYS 35 HA -0.91 0.13 0.75 -0.75 4.32 3.54 2gjiA1 LYS 35 HB2 -0.64 0.11 0.07 -0.04 1.87 1.37 2gjiA1 LYS 35 HB3 -0.11 -0.03 0.07 -0.04 1.79 1.68 2gjiA1 LYS 35 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.37 2gjiA1 LYS 35 HG3 -0.10 -0.07 0.04 -0.04 1.46 1.29 2gjiA1 LYS 35 HD2 -0.09 -0.04 -0.22 -0.04 1.69 1.30 2gjiA1 LYS 35 HD3 -0.19 0.06 -0.78 -0.04 1.68 0.73 2gjiA1 LYS 35 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.76 2gjiA1 LYS 35 HE3 -0.07 -0.02 -0.08 -0.04 2.99 2.78 2gjiA1 SER 36 H -0.51 0.57 0.34 -0.55 8.46 8.31 2gjiA1 SER 36 HA -0.13 0.05 0.74 -0.75 4.49 4.40 2gjiA1 SER 36 HB2 -0.12 -0.02 0.01 -0.04 3.95 3.78 2gjiA1 SER 36 HB3 -0.19 0.41 0.31 -0.04 3.93 4.43 2gjiA1 ASP 37 H -0.08 0.20 0.15 -0.55 8.40 8.13 2gjiA1 ASP 37 HA -0.08 0.10 0.30 -0.75 4.63 4.20 2gjiA1 ASP 37 HB2 -0.05 0.04 0.08 -0.04 2.71 2.75 2gjiA1 ASP 37 HB3 -0.05 -0.05 0.11 -0.04 2.70 2.68 2gjiA1 LEU 38 H -0.06 0.01 -0.19 -0.55 8.37 7.59 2gjiA1 LEU 38 HA -0.04 0.11 0.43 -0.75 4.35 4.10 2gjiA1 LEU 38 HB2 -0.04 -0.07 0.07 -0.04 1.64 1.56 2gjiA1 LEU 38 HB3 -0.03 0.04 -0.07 -0.04 1.64 1.54 2gjiA1 LEU 38 HG -0.03 0.04 0.02 -0.04 1.64 1.63 2gjiA1 LEU 38 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.85 2gjiA1 LEU 38 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2gjiA1 ASP 39 H -0.08 0.04 -0.30 -0.55 8.40 7.52 2gjiA1 ASP 39 HA -0.05 0.18 0.92 -0.75 4.63 4.93 2gjiA1 ASP 39 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.66 2gjiA1 ASP 39 HB3 -0.04 -0.08 -0.05 -0.04 2.70 2.49 2gjiA1 ASP 40 H -0.05 0.22 0.09 -0.55 8.40 8.10 2gjiA1 ASP 40 HA -0.16 0.20 0.48 -0.75 4.63 4.40 2gjiA1 ASP 40 HB2 -0.03 -0.01 0.00 -0.04 2.71 2.63 2gjiA1 ASP 40 HB3 -0.04 0.01 0.09 -0.04 2.70 2.71 2gjiA1 ARG 41 H -0.04 0.06 -0.31 -0.55 8.46 7.62 2gjiA1 ARG 41 HA 0.06 0.07 0.59 -0.75 4.34 4.30 2gjiA1 ARG 41 HB2 -0.00 0.03 -0.00 -0.04 1.90 1.89 2gjiA1 ARG 41 HB3 0.02 0.03 0.09 -0.04 1.80 1.89 2gjiA1 ARG 41 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2gjiA1 ARG 41 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.58 2gjiA1 ARG 41 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 2gjiA1 ARG 41 HD3 0.00 0.05 -0.01 -0.04 3.22 3.21 2gjiA1 VAL 42 H -0.10 0.36 -0.64 -0.55 8.24 7.32 2gjiA1 VAL 42 HA 0.04 0.32 1.03 -0.75 4.13 4.77 2gjiA1 VAL 42 HB -0.08 0.04 0.11 -0.04 2.12 2.15 2gjiA1 VAL 42 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2gjiA1 VAL 42 HG23 -0.02 -0.04 -0.23 -0.04 0.95 0.62 2gjiA1 TYR 43 H 0.13 0.53 0.35 -0.55 8.29 8.75 2gjiA1 TYR 43 HA -0.02 0.20 1.07 -0.75 4.56 5.05 2gjiA1 TYR 43 HB2 0.02 -0.01 0.05 -0.04 3.06 3.09 2gjiA1 TYR 43 HB3 0.07 0.00 -0.09 -0.04 2.98 2.92 2gjiA1 TYR 43 HD2 -0.00 -0.03 -0.38 -0.04 7.15 6.69 2gjiA1 TYR 43 HE2 -0.26 0.04 -0.06 -0.04 6.85 6.54 2gjiA1 MET 44 H 0.04 0.73 0.32 -0.55 8.47 9.01 2gjiA1 MET 44 HA -0.04 0.23 1.06 -0.75 4.52 5.02 2gjiA1 MET 44 HB2 -0.05 0.03 -0.06 -0.04 2.15 2.03 2gjiA1 MET 44 HB3 -0.03 -0.03 -0.04 -0.04 2.03 1.89 2gjiA1 MET 44 HG2 -0.00 0.10 0.30 -0.04 2.63 2.99 2gjiA1 MET 44 HG3 -0.02 -0.01 -0.02 -0.04 2.56 2.46 2gjiA1 MET 44 HE3 -0.09 -0.06 -0.34 -0.04 2.10 1.58 2gjiA1 VAL 45 H -0.29 0.77 0.41 -0.55 8.24 8.58 2gjiA1 VAL 45 HA -0.14 0.18 1.00 -0.75 4.13 4.41 2gjiA1 VAL 45 HB -1.33 -0.02 0.17 -0.04 2.12 0.91 2gjiA1 VAL 45 HG13 -0.26 0.02 -0.13 -0.04 0.97 0.56 2gjiA1 VAL 45 HG23 -0.11 -0.02 -0.11 -0.04 0.95 0.68 2gjiA1 CYS 46 H -0.10 0.73 0.34 -0.55 8.50 8.92 2gjiA1 CYS 46 HA -0.10 0.05 0.93 -0.75 4.58 4.70 2gjiA1 CYS 46 HB2 -0.03 0.01 0.13 -0.04 2.97 3.04 2gjiA1 CYS 46 HB3 -0.02 0.08 0.02 -0.04 2.97 3.01 2gjiA1 LEU 47 H -0.04 0.08 0.10 -0.55 8.37 7.96 2gjiA1 LEU 47 HA 0.07 0.15 0.61 -0.75 4.35 4.43 2gjiA1 LEU 47 HB2 0.09 -0.06 -0.16 -0.04 1.64 1.47 2gjiA1 LEU 47 HB3 0.15 0.09 -0.03 -0.04 1.64 1.81 2gjiA1 LEU 47 HG 0.04 -0.04 -0.27 -0.04 1.64 1.33 2gjiA1 LEU 47 HD13 0.33 -0.05 -0.15 -0.04 0.93 1.02 2gjiA1 LEU 47 HD23 0.31 0.03 -0.34 -0.04 0.89 0.85 2gjiA1 LYS 48 H 0.09 0.70 0.23 -0.55 8.42 8.88 2gjiA1 LYS 48 HA 0.03 0.05 0.59 -0.75 4.32 4.24 2gjiA1 LYS 48 HB2 0.06 0.07 0.08 -0.04 1.87 2.03 2gjiA1 LYS 48 HB3 0.04 0.01 -0.12 -0.04 1.79 1.68 2gjiA1 LYS 48 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 2gjiA1 LYS 48 HG3 0.04 0.08 -0.14 -0.04 1.46 1.40 2gjiA1 LYS 48 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 2gjiA1 LYS 48 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 2gjiA1 LYS 48 HE2 0.04 0.31 -0.01 -0.04 2.99 3.29 2gjiA1 LYS 48 HE3 0.02 -0.10 0.01 -0.04 2.99 2.88 2gjiA1 GLN 49 H 0.03 0.15 0.15 -0.55 8.47 8.25 2gjiA1 GLN 49 HA 0.03 0.02 0.39 -0.75 4.36 4.05 2gjiA1 GLN 49 HB2 0.02 -0.01 0.21 -0.04 2.15 2.32 2gjiA1 GLN 49 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2gjiA1 GLN 49 HG2 0.02 0.02 0.08 -0.04 2.40 2.48 2gjiA1 GLN 49 HG3 0.02 0.00 0.07 -0.04 2.39 2.43 2gjiA1 GLN 49 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 2gjiA1 GLN 49 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2gjiA1 GLY 50 H 0.04 0.20 0.27 -0.55 8.43 8.40 2gjiA1 GLY 50 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 2gjiA1 GLY 50 HA3 0.03 0.18 0.88 -0.51 4.01 4.60 2gjiA1 SER 51 H 0.05 0.65 0.03 -0.55 8.46 8.64 2gjiA1 SER 51 HA 0.05 0.12 0.67 -0.75 4.49 4.58 2gjiA1 SER 51 HB2 0.10 0.07 0.11 -0.04 3.95 4.18 2gjiA1 SER 51 HB3 0.09 -0.14 0.06 -0.04 3.93 3.90 2gjiA1 THR 52 H 0.09 0.16 0.11 -0.55 8.28 8.09 2gjiA1 THR 52 HA 0.14 0.19 0.86 -0.75 4.39 4.82 2gjiA1 THR 52 HB 0.07 -0.03 0.08 -0.04 4.32 4.39 2gjiA1 THR 52 HG23 0.08 0.01 -0.27 -0.04 1.22 1.01 2gjiA1 PHE 53 H 0.30 0.42 0.17 -0.55 8.34 8.68 2gjiA1 PHE 53 HA 0.21 0.03 0.60 -0.75 4.62 4.70 2gjiA1 PHE 53 HB2 0.20 -0.02 0.05 -0.04 3.15 3.35 2gjiA1 PHE 53 HB3 0.04 0.03 0.23 -0.04 3.06 3.31 2gjiA1 PHE 53 HD2 -0.08 -0.02 -0.28 -0.04 7.28 6.85 2gjiA1 PHE 53 HE2 -0.37 0.02 -0.08 -0.04 7.38 6.91 2gjiA1 PHE 53 HZ -0.61 0.02 -0.06 -0.04 7.32 6.63 2gjiA1 VAL 54 H 0.18 0.28 0.33 -0.55 8.24 8.48 2gjiA1 VAL 54 HA 0.15 0.15 1.00 -0.75 4.13 4.68 2gjiA1 VAL 54 HB 0.11 0.02 0.09 -0.04 2.12 2.30 2gjiA1 VAL 54 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 2gjiA1 VAL 54 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 2gjiA1 LEU 55 H 0.14 0.35 0.12 -0.55 8.37 8.43 2gjiA1 LEU 55 HA 0.21 0.19 1.04 -0.75 4.35 5.03 2gjiA1 LEU 55 HB2 0.18 -0.00 0.36 -0.04 1.64 2.13 2gjiA1 LEU 55 HB3 0.12 -0.23 0.17 -0.04 1.64 1.66 2gjiA1 LEU 55 HG 0.21 0.09 -0.24 -0.04 1.64 1.65 2gjiA1 LEU 55 HD13 -0.05 -0.04 -0.20 -0.04 0.93 0.61 2gjiA1 LEU 55 HD23 0.12 0.02 -0.01 -0.04 0.89 0.97 2gjiA1 ASN 56 H 0.12 0.30 0.11 -0.55 8.53 8.52 2gjiA1 ASN 56 HA 0.05 0.12 0.46 -0.75 4.76 4.64 2gjiA1 ASN 56 HB2 0.04 0.01 0.08 -0.04 2.88 2.97 2gjiA1 ASN 56 HB3 0.03 0.05 0.07 -0.04 2.79 2.90 2gjiA1 ASN 56 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 2gjiA1 ASN 56 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 2gjiA1 GLY 57 H 0.08 0.04 -0.15 -0.55 8.43 7.86 2gjiA1 GLY 57 HA2 0.04 0.24 0.82 -0.51 4.01 4.60 2gjiA1 GLY 57 HA3 0.05 0.02 0.26 -0.51 4.01 3.83 2gjiA1 GLY 58 H 0.08 -0.05 -0.29 -0.55 8.43 7.63 2gjiA1 GLY 58 HA2 0.09 0.11 0.27 -0.51 4.01 3.97 2gjiA1 GLY 58 HA3 0.05 0.17 0.53 -0.51 4.01 4.25 2gjiA1 ILE 59 H 0.01 0.36 0.20 -0.55 8.25 8.27 2gjiA1 ILE 59 HA -0.07 0.11 0.54 -0.75 4.18 4.00 2gjiA1 ILE 59 HB -0.05 0.04 0.11 -0.04 1.89 1.94 2gjiA1 ILE 59 HG12 -0.08 0.03 0.10 -0.04 1.49 1.51 2gjiA1 ILE 59 HG13 -0.19 0.05 0.10 -0.04 1.21 1.13 2gjiA1 ILE 59 HG23 -0.11 -0.01 0.08 -0.04 0.93 0.85 2gjiA1 ILE 59 HD13 -0.49 -0.00 -0.03 -0.04 0.88 0.31 2gjiA1 GLU 60 H 0.01 0.13 -0.10 -0.55 8.60 8.09 2gjiA1 GLU 60 HA 0.00 0.15 0.40 -0.75 4.29 4.09 2gjiA1 GLU 60 HB2 0.02 0.05 0.02 -0.04 2.09 2.14 2gjiA1 GLU 60 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2gjiA1 GLU 60 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 2gjiA1 GLU 60 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 2gjiA1 GLU 61 H 0.03 0.17 -0.46 -0.55 8.60 7.79 2gjiA1 GLU 61 HA 0.03 0.10 0.33 -0.75 4.29 4.00 2gjiA1 GLU 61 HB2 0.05 0.05 0.01 -0.04 2.09 2.16 2gjiA1 GLU 61 HB3 0.05 -0.02 -0.03 -0.04 1.99 1.94 2gjiA1 GLU 61 HG2 0.09 -0.27 -0.05 -0.04 2.34 2.07 2gjiA1 GLU 61 HG3 0.07 0.13 -0.10 -0.04 2.34 2.40 2gjiA1 LEU 62 H 0.03 0.17 -0.56 -0.55 8.37 7.46 2gjiA1 LEU 62 HA 0.08 0.08 0.43 -0.75 4.35 4.18 2gjiA1 LEU 62 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 2gjiA1 LEU 62 HB3 -0.02 0.17 0.00 -0.04 1.64 1.75 2gjiA1 LEU 62 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 2gjiA1 LEU 62 HD13 0.17 0.01 -0.05 -0.04 0.93 1.02 2gjiA1 LEU 62 HD23 -0.11 -0.00 -0.12 -0.04 0.89 0.62 2gjiA1 ARG 63 H 0.01 0.43 -0.21 -0.55 8.46 8.14 2gjiA1 ARG 63 HA 0.00 0.02 0.46 -0.75 4.34 4.08 2gjiA1 ARG 63 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 2gjiA1 ARG 63 HB3 0.00 -0.12 -0.20 -0.04 1.80 1.44 2gjiA1 ARG 63 HG2 -0.01 -0.04 0.17 -0.04 1.67 1.75 2gjiA1 ARG 63 HG3 -0.02 0.03 0.10 -0.04 1.67 1.74 2gjiA1 ARG 63 HD2 -0.01 -0.16 -0.05 -0.04 3.22 2.96 2gjiA1 ARG 63 HD3 -0.01 -0.16 0.13 -0.04 3.22 3.15 2gjiA1 LEU 64 H 0.02 0.34 -0.39 -0.55 8.37 7.79 2gjiA1 LEU 64 HA 0.01 0.02 0.32 -0.75 4.35 3.95 2gjiA1 LEU 64 HB2 0.02 0.17 0.08 -0.04 1.64 1.88 2gjiA1 LEU 64 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 2gjiA1 LEU 64 HG 0.01 0.10 -0.02 -0.04 1.64 1.69 2gjiA1 LEU 64 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 2gjiA1 LEU 64 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2gjiA1 LEU 65 H 0.03 0.26 -0.42 -0.55 8.37 7.69 2gjiA1 LEU 65 HA 0.03 0.05 0.35 -0.75 4.35 4.03 2gjiA1 LEU 65 HB2 0.06 0.22 0.21 -0.04 1.64 2.09 2gjiA1 LEU 65 HB3 0.05 -0.06 0.01 -0.04 1.64 1.60 2gjiA1 LEU 65 HG 0.05 -0.00 0.03 -0.04 1.64 1.69 2gjiA1 LEU 65 HD13 0.12 0.00 0.03 -0.04 0.93 1.05 2gjiA1 LEU 65 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2gjiA1 THR 66 H 0.03 0.31 -0.04 -0.55 8.28 8.03 2gjiA1 THR 66 HA 0.02 0.04 0.39 -0.75 4.39 4.09 2gjiA1 THR 66 HB 0.03 -0.00 0.03 -0.04 4.32 4.33 2gjiA1 THR 66 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2gjiA1 GLY 67 H 0.02 0.31 -0.49 -0.55 8.43 7.72 2gjiA1 GLY 67 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 2gjiA1 GLY 67 HA3 0.01 0.10 0.62 -0.51 4.01 4.23 2gjiA1 ASP 68 H 0.01 0.34 0.03 -0.55 8.40 8.23 2gjiA1 ASP 68 HA 0.00 0.17 0.87 -0.75 4.63 4.92 2gjiA1 ASP 68 HB2 0.01 0.07 -0.25 -0.04 2.71 2.50 2gjiA1 ASP 68 HB3 0.00 -0.11 -0.01 -0.04 2.70 2.54 2gjiA1 SER 69 H 0.00 0.22 0.11 -0.55 8.46 8.24 2gjiA1 SER 69 HA -0.00 0.14 0.50 -0.75 4.49 4.38 2gjiA1 SER 69 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2gjiA1 SER 69 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2gjiA1 THR 70 H -0.00 -0.02 -0.19 -0.55 8.28 7.52 2gjiA1 THR 70 HA -0.01 0.10 0.34 -0.75 4.39 4.07 2gjiA1 THR 70 HB -0.00 -0.08 -0.13 -0.04 4.32 4.06 2gjiA1 THR 70 HG23 -0.00 0.04 -0.00 -0.04 1.22 1.22 2gjiA1 LEU 71 H -0.01 0.02 -0.59 -0.55 8.37 7.25 2gjiA1 LEU 71 HA -0.01 0.12 0.43 -0.75 4.35 4.13 2gjiA1 LEU 71 HB2 -0.00 -0.11 0.06 -0.04 1.64 1.55 2gjiA1 LEU 71 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2gjiA1 LEU 71 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 2gjiA1 LEU 71 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2gjiA1 LEU 71 HD23 -0.05 -0.00 -0.29 -0.04 0.89 0.50 2gjiA1 GLU 72 H -0.03 0.35 0.46 -0.55 8.60 8.84 2gjiA1 GLU 72 HA -0.11 0.15 0.93 -0.75 4.29 4.51 2gjiA1 GLU 72 HB2 -0.04 -0.06 0.11 -0.04 2.09 2.05 2gjiA1 GLU 72 HB3 -0.07 -0.05 0.12 -0.04 1.99 1.95 2gjiA1 GLU 72 HG2 -0.04 0.15 -0.47 -0.04 2.34 1.94 2gjiA1 GLU 72 HG3 -0.02 0.16 0.01 -0.04 2.34 2.45 2gjiA1 ILE 73 H -0.23 0.20 0.20 -0.55 8.25 7.87 2gjiA1 ILE 73 HA -0.15 0.36 1.14 -0.75 4.18 4.78 2gjiA1 ILE 73 HB -0.96 -0.04 0.07 -0.04 1.89 0.92 2gjiA1 ILE 73 HG12 -0.33 0.07 -0.17 -0.04 1.49 1.02 2gjiA1 ILE 73 HG13 -0.36 -0.09 -0.35 -0.04 1.21 0.38 2gjiA1 ILE 73 HG23 -0.71 0.01 -0.13 -0.04 0.93 0.05 2gjiA1 ILE 73 HD13 -0.71 -0.01 -0.11 -0.04 0.88 0.00 2gjiA1 GLN 74 H -0.02 0.72 0.37 -0.55 8.47 8.99 2gjiA1 GLN 74 HA 0.03 0.22 0.92 -0.75 4.36 4.78 2gjiA1 GLN 74 HB2 0.03 -0.08 -0.06 -0.04 2.15 2.00 2gjiA1 GLN 74 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 2gjiA1 GLN 74 HG2 -0.03 0.12 -0.51 -0.04 2.40 1.94 2gjiA1 GLN 74 HG3 -0.01 -0.02 -0.27 -0.04 2.39 2.04 2gjiA1 GLN 74 HE21 0.00 0.05 -0.04 -0.04 6.97 6.94 2gjiA1 GLN 74 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2gjiA1 PRO 75 HA 0.14 0.09 0.52 -0.51 4.44 4.67 2gjiA1 PRO 75 HB2 0.06 0.06 -0.00 -0.04 2.28 2.35 2gjiA1 PRO 75 HB3 0.09 0.04 0.10 -0.04 2.02 2.20 2gjiA1 PRO 75 HG2 0.05 0.01 0.14 -0.04 2.03 2.19 2gjiA1 PRO 75 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 2gjiA1 PRO 75 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 2gjiA1 PRO 75 HD3 0.13 0.17 0.20 -0.04 3.65 4.11 2gjiA1 MET 76 H 0.11 0.25 0.34 -0.55 8.47 8.62 2gjiA1 MET 76 HA 0.03 -0.01 0.38 -0.75 4.52 4.17 2gjiA1 MET 76 HB2 0.03 -0.15 -0.16 -0.04 2.15 1.83 2gjiA1 MET 76 HB3 0.03 0.09 -0.16 -0.04 2.03 1.95 2gjiA1 MET 76 HG2 0.00 -0.01 -0.10 -0.04 2.63 2.48 2gjiA1 MET 76 HG3 -0.02 -0.05 -0.20 -0.04 2.56 2.26 2gjiA1 MET 76 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.90 2gjiA1 ILE 77 H 0.02 0.09 0.16 -0.55 8.25 7.97 2gjiA1 ILE 77 HA 0.02 0.10 0.65 -0.75 4.18 4.20 2gjiA1 ILE 77 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 2gjiA1 ILE 77 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 2gjiA1 ILE 77 HG13 0.02 0.05 0.09 -0.04 1.21 1.33 2gjiA1 ILE 77 HG23 0.01 0.04 -0.09 -0.04 0.93 0.85 2gjiA1 ILE 77 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 2gjiA1 VAL 78 H 0.01 0.12 0.14 -0.55 8.24 7.96 2gjiA1 VAL 78 HA 0.00 0.10 0.53 -0.75 4.13 4.01 2gjiA1 VAL 78 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2gjiA1 VAL 78 HG13 0.01 -0.02 0.06 -0.04 0.97 0.98 2gjiA1 VAL 78 HG23 0.00 0.06 -0.05 -0.04 0.95 0.93 2gjiA1 PRO 79 HA -0.00 0.04 0.40 -0.51 4.44 4.37 2gjiA1 PRO 79 HB2 -0.00 0.07 -0.03 -0.04 2.28 2.27 2gjiA1 PRO 79 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 2gjiA1 PRO 79 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 2gjiA1 PRO 79 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2gjiA1 PRO 79 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2gjiA1 PRO 79 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 2gjiA1 THR 80 H -0.00 0.10 0.16 -0.55 8.28 7.99 2gjiA1 THR 80 HA 0.00 0.21 0.86 -0.75 4.39 4.71 2gjiA1 THR 80 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2gjiA1 THR 80 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 2gjiA1 THR 81 H -0.00 0.21 0.10 -0.55 8.28 8.04 2gjiA1 THR 81 HA -0.00 0.10 0.83 -0.75 4.39 4.56 2gjiA1 THR 81 HB -0.00 0.02 -0.00 -0.04 4.32 4.29 2gjiA1 THR 81 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2gjiA1 GLU 82 H -0.00 0.17 0.04 -0.55 8.60 8.26 2gjiA1 GLU 82 HA -0.00 0.05 0.17 -0.75 4.29 3.76 2gjiA1 GLU 82 HB2 -0.00 -0.05 -0.31 -0.04 2.09 1.69 2gjiA1 GLU 82 HB3 -0.00 0.12 0.11 -0.04 1.99 2.18 2gjiA1 GLU 82 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 2gjiA1 GLU 82 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34