============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 16 0.840 13.546 -5.554 1.409 -99.200 -91.000 TRP 26 1.040 8.325 6.927 -1.913 -99.200 -91.000 TRP6 26 1.020 6.548 5.941 -3.111 -99.200 -91.000 PHE 31 1.000 3.679 -7.777 1.243 -99.200 -91.000 HIS 40 0.900 -0.857 -13.779 5.700 -99.200 -91.000 HIS 42 0.900 -1.578 -4.589 7.852 -99.200 -91.000 PHE 48 1.000 -3.675 4.371 8.014 -99.200 -91.000 HIS 67 0.900 -17.824 -1.899 -4.992 -99.200 -91.000 HIS 68 0.900 -19.771 5.888 -9.419 -99.200 -91.000 HIS 69 0.900 -24.485 4.628 -7.899 -99.200 -91.000 HIS 70 0.900 -21.011 -1.849 -2.042 -99.200 -91.000 HIS 71 0.900 -27.170 1.235 -1.731 -99.200 -91.000 HIS 72 0.900 -21.030 -2.326 3.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA1 ALA 1 HA -0.04 -0.01 0.19 -0.75 4.34 3.73 2jyeA1 ALA 1 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2jyeA1 MET 2 H -0.02 0.29 0.04 -0.55 8.47 8.23 2jyeA1 MET 2 HA -0.05 0.25 0.81 -0.75 4.52 4.78 2jyeA1 MET 2 HB2 -0.03 0.01 0.12 -0.04 2.15 2.20 2jyeA1 MET 2 HB3 -0.03 0.02 -0.06 -0.04 2.03 1.91 2jyeA1 MET 2 HG2 -0.02 0.01 -0.01 -0.04 2.63 2.57 2jyeA1 MET 2 HG3 -0.02 0.02 -0.14 -0.04 2.56 2.37 2jyeA1 MET 2 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 2jyeA1 ASP 3 H -0.03 0.11 -0.18 -0.55 8.40 7.76 2jyeA1 ASP 3 HA -0.02 0.11 0.48 -0.75 4.63 4.44 2jyeA1 ASP 3 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 2jyeA1 ASP 3 HB3 -0.00 -0.11 0.07 -0.04 2.70 2.62 2jyeA1 VAL 4 H -0.03 0.05 -0.17 -0.55 8.24 7.53 2jyeA1 VAL 4 HA -0.05 0.20 0.86 -0.75 4.13 4.38 2jyeA1 VAL 4 HB -0.02 0.49 0.11 -0.04 2.12 2.65 2jyeA1 VAL 4 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 2jyeA1 VAL 4 HG23 -0.00 -0.06 -0.30 -0.04 0.95 0.54 2jyeA1 LYS 5 H -0.09 0.27 0.09 -0.55 8.42 8.14 2jyeA1 LYS 5 HA -0.11 -0.02 0.64 -0.75 4.32 4.07 2jyeA1 LYS 5 HB2 -0.08 0.01 -0.16 -0.04 1.87 1.61 2jyeA1 LYS 5 HB3 -0.10 0.02 -0.09 -0.04 1.79 1.57 2jyeA1 LYS 5 HG2 -0.07 0.20 0.17 -0.04 1.46 1.72 2jyeA1 LYS 5 HG3 -0.07 0.09 -0.10 -0.04 1.46 1.35 2jyeA1 LYS 5 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.53 2jyeA1 LYS 5 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 2jyeA1 LYS 5 HE2 -0.03 -0.09 0.02 -0.04 2.99 2.85 2jyeA1 LYS 5 HE3 -0.04 0.36 0.17 -0.04 2.99 3.45 2jyeA1 CYS 6 H -0.22 0.06 0.07 -0.55 8.50 7.87 2jyeA1 CYS 6 HA -0.55 0.23 0.76 -0.75 4.58 4.27 2jyeA1 CYS 6 HB2 -1.13 -0.04 -0.08 -0.04 2.97 1.68 2jyeA1 CYS 6 HB3 -1.44 0.05 0.03 -0.04 2.97 1.57 2jyeA1 ASP 7 H -0.21 0.05 0.12 -0.55 8.40 7.81 2jyeA1 ASP 7 HA -0.09 0.23 0.48 -0.75 4.63 4.49 2jyeA1 ASP 7 HB2 0.02 -0.04 -0.32 -0.04 2.71 2.33 2jyeA1 ASP 7 HB3 0.11 -0.04 -0.02 -0.04 2.70 2.71 2jyeA1 MET 8 H 0.03 0.21 0.07 -0.55 8.47 8.23 2jyeA1 MET 8 HA -0.01 0.22 0.71 -0.75 4.52 4.69 2jyeA1 MET 8 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2jyeA1 MET 8 HB3 0.01 0.04 0.27 -0.04 2.03 2.31 2jyeA1 MET 8 HG2 -0.00 0.04 0.06 -0.04 2.63 2.68 2jyeA1 MET 8 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.48 2jyeA1 MET 8 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2jyeA1 GLU 9 H 0.01 -0.09 -0.50 -0.55 8.60 7.48 2jyeA1 GLU 9 HA 0.02 0.15 0.44 -0.75 4.29 4.14 2jyeA1 GLU 9 HB2 0.07 -0.12 -0.31 -0.04 2.09 1.68 2jyeA1 GLU 9 HB3 0.06 0.00 0.01 -0.04 1.99 2.02 2jyeA1 GLU 9 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 2jyeA1 GLU 9 HG3 0.02 0.07 0.25 -0.04 2.34 2.64 2jyeA1 VAL 10 H 0.00 -0.11 0.08 -0.55 8.24 7.66 2jyeA1 VAL 10 HA 0.02 0.30 0.90 -0.75 4.13 4.59 2jyeA1 VAL 10 HB 0.01 0.01 -0.03 -0.04 2.12 2.07 2jyeA1 VAL 10 HG13 0.14 0.05 -0.14 -0.04 0.97 0.98 2jyeA1 VAL 10 HG23 -0.03 -0.08 0.02 -0.04 0.95 0.82 2jyeA1 SER 11 H -0.04 0.17 0.01 -0.55 8.46 8.05 2jyeA1 SER 11 HA -0.08 0.16 0.73 -0.75 4.49 4.54 2jyeA1 SER 11 HB2 -0.09 0.19 0.12 -0.04 3.95 4.13 2jyeA1 SER 11 HB3 -0.06 0.05 -0.13 -0.04 3.93 3.75 2jyeA1 CYS 12 H -0.11 0.17 -0.03 -0.55 8.50 7.98 2jyeA1 CYS 12 HA -0.52 0.24 0.92 -0.75 4.58 4.46 2jyeA1 CYS 12 HB2 0.04 0.02 -0.08 -0.04 2.97 2.90 2jyeA1 CYS 12 HB3 0.06 -0.02 -0.03 -0.04 2.97 2.93 2jyeA1 PRO 13 HA -0.01 -0.12 0.40 -0.51 4.44 4.20 2jyeA1 PRO 13 HB2 0.05 -0.12 0.19 -0.04 2.28 2.35 2jyeA1 PRO 13 HB3 -0.04 -0.13 -0.07 -0.04 2.02 1.74 2jyeA1 PRO 13 HG2 0.08 0.13 -0.05 -0.04 2.03 2.15 2jyeA1 PRO 13 HG3 -0.10 0.05 0.06 -0.04 2.03 1.99 2jyeA1 PRO 13 HD2 -1.15 0.09 0.13 -0.04 3.68 2.71 2jyeA1 PRO 13 HD3 -0.31 0.31 -0.13 -0.04 3.65 3.48 2jyeA1 ASP 14 H 0.07 0.04 0.11 -0.55 8.40 8.08 2jyeA1 ASP 14 HA 0.06 0.06 0.40 -0.75 4.63 4.40 2jyeA1 ASP 14 HB2 0.03 0.04 0.01 -0.04 2.71 2.75 2jyeA1 ASP 14 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 2jyeA1 GLY 15 H 0.02 0.14 0.16 -0.55 8.43 8.21 2jyeA1 GLY 15 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 2jyeA1 GLY 15 HA3 -0.11 0.11 0.53 -0.51 4.01 4.03 2jyeA1 TYR 16 H 0.21 0.33 -0.49 -0.55 8.29 7.79 2jyeA1 TYR 16 HA 0.09 0.29 0.72 -0.75 4.56 4.90 2jyeA1 TYR 16 HB2 0.02 0.29 -0.36 -0.04 3.06 2.97 2jyeA1 TYR 16 HB3 0.05 -0.15 -0.14 -0.04 2.98 2.70 2jyeA1 TYR 16 HD2 0.04 0.07 -0.45 -0.04 7.15 6.76 2jyeA1 TYR 16 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2jyeA1 THR 17 H 0.24 0.05 0.31 -0.55 8.28 8.33 2jyeA1 THR 17 HA 0.09 0.20 0.97 -0.75 4.39 4.90 2jyeA1 THR 17 HB 0.28 -0.06 0.18 -0.04 4.32 4.67 2jyeA1 THR 17 HG23 0.16 -0.00 -0.12 -0.04 1.22 1.23 2jyeA1 CYS 18 H 0.07 0.19 0.14 -0.55 8.50 8.36 2jyeA1 CYS 18 HA 0.16 0.33 1.01 -0.75 4.58 5.33 2jyeA1 CYS 18 HB2 -0.11 0.03 0.17 -0.04 2.97 3.01 2jyeA1 CYS 18 HB3 -0.36 -0.04 0.01 -0.04 2.97 2.54 2jyeA1 CYS 19 H 0.34 0.64 0.32 -0.55 8.50 9.26 2jyeA1 CYS 19 HA 0.34 0.17 0.98 -0.75 4.58 5.32 2jyeA1 CYS 19 HB2 0.20 -0.06 -0.14 -0.04 2.97 2.93 2jyeA1 CYS 19 HB3 0.16 0.03 0.00 -0.04 2.97 3.12 2jyeA1 ARG 20 H 0.00 0.15 0.15 -0.55 8.46 8.20 2jyeA1 ARG 20 HA -0.69 0.07 0.62 -0.75 4.34 3.59 2jyeA1 ARG 20 HB2 -0.47 -0.03 0.14 -0.04 1.90 1.50 2jyeA1 ARG 20 HB3 -0.46 0.06 -0.05 -0.04 1.80 1.31 2jyeA1 ARG 20 HG2 -3.57 -0.05 -0.05 -0.04 1.67 -2.03 2jyeA1 ARG 20 HG3 -0.92 0.00 -0.01 -0.04 1.67 0.70 2jyeA1 ARG 20 HD2 -0.70 0.09 0.10 -0.04 3.22 2.67 2jyeA1 ARG 20 HD3 -1.73 -0.05 -0.18 -0.04 3.22 1.22 2jyeA1 LEU 21 H -0.31 0.45 0.32 -0.55 8.37 8.28 2jyeA1 LEU 21 HA -0.13 0.22 0.83 -0.75 4.35 4.51 2jyeA1 LEU 21 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.50 2jyeA1 LEU 21 HB3 -0.04 -0.11 0.17 -0.04 1.64 1.62 2jyeA1 LEU 21 HG -0.02 0.05 -0.80 -0.04 1.64 0.83 2jyeA1 LEU 21 HD13 0.05 0.00 -0.25 -0.04 0.93 0.69 2jyeA1 LEU 21 HD23 0.05 0.06 0.04 -0.04 0.89 1.00 2jyeA1 GLN 22 H -0.10 0.22 0.17 -0.55 8.47 8.21 2jyeA1 GLN 22 HA -0.12 0.18 0.66 -0.75 4.36 4.33 2jyeA1 GLN 22 HB2 -0.07 0.03 0.15 -0.04 2.15 2.22 2jyeA1 GLN 22 HB3 -0.13 0.04 0.11 -0.04 2.02 2.00 2jyeA1 GLN 22 HG2 -0.11 -0.02 0.14 -0.04 2.40 2.36 2jyeA1 GLN 22 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 2jyeA1 GLN 22 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 2jyeA1 GLN 22 HE22 0.05 0.01 -0.00 -0.04 7.69 7.71 2jyeA1 SER 23 H -0.06 0.05 -0.30 -0.55 8.46 7.61 2jyeA1 SER 23 HA -0.02 0.14 0.42 -0.75 4.49 4.27 2jyeA1 SER 23 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.89 2jyeA1 SER 23 HB3 -0.01 0.05 0.09 -0.04 3.93 4.03 2jyeA1 GLY 24 H -0.08 0.18 -1.37 -0.55 8.43 6.62 2jyeA1 GLY 24 HA2 -0.08 0.02 0.24 -0.51 4.01 3.68 2jyeA1 GLY 24 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 2jyeA1 ALA 25 H -0.11 0.09 -0.45 -0.55 8.40 7.37 2jyeA1 ALA 25 HA -0.02 0.07 0.42 -0.75 4.34 4.06 2jyeA1 ALA 25 HB3 0.05 0.05 -0.04 -0.04 1.41 1.43 2jyeA1 TRP 26 H 0.26 0.11 0.06 -0.55 7.97 7.85 2jyeA1 TRP 26 HA 0.01 0.17 0.81 -0.75 4.62 4.86 2jyeA1 TRP 26 HB2 0.01 -0.08 -0.04 -0.04 3.23 3.09 2jyeA1 TRP 26 HB3 0.02 0.01 -0.01 -0.04 3.23 3.21 2jyeA1 TRP 26 HD1 0.00 -0.06 -0.17 -0.04 7.22 6.95 2jyeA1 TRP 26 HE1 0.00 0.03 -0.12 -0.04 10.20 10.08 2jyeA1 TRP 26 HE3 0.03 -0.05 -0.52 -0.04 7.59 7.00 2jyeA1 TRP 26 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.39 2jyeA1 TRP 26 HZ3 0.02 0.11 -0.19 -0.04 7.13 7.03 2jyeA1 TRP 26 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 2jyeA1 GLY 27 H 0.41 0.28 0.25 -0.55 8.43 8.83 2jyeA1 GLY 27 HA2 0.14 0.15 0.95 -0.51 4.01 4.74 2jyeA1 GLY 27 HA3 0.15 0.11 0.32 -0.51 4.01 4.08 2jyeA1 CYS 28 H 0.13 0.19 0.15 -0.55 8.50 8.42 2jyeA1 CYS 28 HA 0.18 0.43 1.02 -0.75 4.58 5.46 2jyeA1 CYS 28 HB2 0.14 0.02 0.15 -0.04 2.97 3.24 2jyeA1 CYS 28 HB3 0.17 0.03 -0.01 -0.04 2.97 3.12 2jyeA1 CYS 29 H 0.24 0.51 0.35 -0.55 8.50 9.06 2jyeA1 CYS 29 HA 0.13 0.26 0.88 -0.75 4.58 5.10 2jyeA1 CYS 29 HB2 0.54 -0.00 0.12 -0.04 2.97 3.59 2jyeA1 CYS 29 HB3 0.07 0.03 -0.03 -0.04 2.97 3.00 2jyeA1 PRO 30 HA -0.53 0.25 0.40 -0.51 4.44 4.04 2jyeA1 PRO 30 HB2 -0.26 0.00 0.20 -0.04 2.28 2.18 2jyeA1 PRO 30 HB3 -0.62 0.01 0.04 -0.04 2.02 1.41 2jyeA1 PRO 30 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 2jyeA1 PRO 30 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2jyeA1 PRO 30 HD2 0.04 0.05 0.17 -0.04 3.68 3.89 2jyeA1 PRO 30 HD3 0.16 0.29 0.12 -0.04 3.65 4.18 2jyeA1 PHE 31 H 0.22 0.60 0.16 -0.55 8.34 8.76 2jyeA1 PHE 31 HA -0.07 0.09 0.56 -0.75 4.62 4.45 2jyeA1 PHE 31 HB2 -0.02 -0.07 0.04 -0.04 3.15 3.07 2jyeA1 PHE 31 HB3 -0.03 0.04 -0.43 -0.04 3.06 2.59 2jyeA1 PHE 31 HD2 0.02 0.01 -0.23 -0.04 7.28 7.03 2jyeA1 PHE 31 HE2 0.04 -0.06 -0.19 -0.04 7.38 7.13 2jyeA1 PHE 31 HZ 0.05 -0.05 -0.41 -0.04 7.32 6.86 2jyeA1 THR 32 H -0.09 0.16 0.02 -0.55 8.28 7.82 2jyeA1 THR 32 HA -0.46 0.20 0.89 -0.75 4.39 4.27 2jyeA1 THR 32 HB -0.11 -0.02 0.17 -0.04 4.32 4.32 2jyeA1 THR 32 HG23 -0.12 0.02 0.02 -0.04 1.22 1.09 2jyeA1 GLN 33 H -0.87 0.31 -0.00 -0.55 8.47 7.37 2jyeA1 GLN 33 HA -0.12 0.08 0.32 -0.75 4.36 3.89 2jyeA1 GLN 33 HB2 0.04 0.04 -0.47 -0.04 2.15 1.72 2jyeA1 GLN 33 HB3 0.24 0.06 -0.03 -0.04 2.02 2.25 2jyeA1 GLN 33 HG2 0.04 -0.05 0.08 -0.04 2.40 2.42 2jyeA1 GLN 33 HG3 -0.02 0.02 0.16 -0.04 2.39 2.51 2jyeA1 GLN 33 HE21 0.21 -0.03 -0.04 -0.04 6.97 7.06 2jyeA1 GLN 33 HE22 0.12 -0.01 0.01 -0.04 7.69 7.76 2jyeA1 ALA 34 H 0.08 0.12 0.04 -0.55 8.40 8.10 2jyeA1 ALA 34 HA 0.05 0.05 0.37 -0.75 4.34 4.06 2jyeA1 ALA 34 HB3 0.08 0.01 -0.02 -0.04 1.41 1.44 2jyeA1 VAL 35 H 0.08 0.21 0.34 -0.55 8.24 8.32 2jyeA1 VAL 35 HA 0.66 0.01 0.46 -0.75 4.13 4.51 2jyeA1 VAL 35 HB 0.23 -0.05 0.03 -0.04 2.12 2.29 2jyeA1 VAL 35 HG13 -0.03 0.01 0.08 -0.04 0.97 0.99 2jyeA1 VAL 35 HG23 0.09 0.01 0.10 -0.04 0.95 1.11 2jyeA1 CYS 36 H 0.23 0.04 0.26 -0.55 8.50 8.48 2jyeA1 CYS 36 HA 0.14 -0.22 0.37 -0.75 4.58 4.12 2jyeA1 CYS 36 HB2 0.10 0.34 0.20 -0.04 2.97 3.57 2jyeA1 CYS 36 HB3 0.11 -0.09 0.08 -0.04 2.97 3.02 2jyeA1 CYS 37 H 0.16 0.38 -0.20 -0.55 8.50 8.29 2jyeA1 CYS 37 HA 0.11 -0.06 0.46 -0.75 4.58 4.33 2jyeA1 CYS 37 HB2 0.08 0.16 -0.36 -0.04 2.97 2.81 2jyeA1 CYS 37 HB3 0.09 0.02 -0.30 -0.04 2.97 2.73 2jyeA1 GLU 38 H 0.08 -0.04 0.10 -0.55 8.60 8.20 2jyeA1 GLU 38 HA 0.06 -0.01 0.30 -0.75 4.29 3.89 2jyeA1 GLU 38 HB2 0.06 0.04 -0.46 -0.04 2.09 1.69 2jyeA1 GLU 38 HB3 0.04 0.00 0.12 -0.04 1.99 2.11 2jyeA1 GLU 38 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 2jyeA1 GLU 38 HG3 0.03 0.00 -0.02 -0.04 2.34 2.32 2jyeA1 ASP 39 H 0.03 0.04 0.06 -0.55 8.40 7.99 2jyeA1 ASP 39 HA 0.01 0.18 0.57 -0.75 4.63 4.64 2jyeA1 ASP 39 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 2jyeA1 ASP 39 HB3 0.05 -0.15 0.21 -0.04 2.70 2.77 2jyeA1 HIS 40 H 0.05 0.10 0.08 -0.55 8.41 8.08 2jyeA1 HIS 40 HA -0.09 0.02 0.37 -0.75 4.63 4.17 2jyeA1 HIS 40 HB2 -0.03 -0.02 -0.45 -0.04 3.26 2.72 2jyeA1 HIS 40 HB3 -0.06 -0.06 0.22 -0.04 3.20 3.26 2jyeA1 HIS 40 HD2 0.04 0.02 -0.02 -0.04 6.97 6.97 2jyeA1 HIS 40 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2jyeA1 ILE 41 H -0.05 0.29 0.20 -0.55 8.25 8.14 2jyeA1 ILE 41 HA -0.36 0.13 0.81 -0.75 4.18 4.01 2jyeA1 ILE 41 HB -0.69 -0.04 0.03 -0.04 1.89 1.15 2jyeA1 ILE 41 HG12 -0.17 0.05 -0.13 -0.04 1.49 1.20 2jyeA1 ILE 41 HG13 -0.21 -0.14 -0.77 -0.04 1.21 0.05 2jyeA1 ILE 41 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.57 2jyeA1 ILE 41 HD13 0.08 0.00 -0.05 -0.04 0.88 0.87 2jyeA1 HIS 42 H -0.52 0.18 0.01 -0.55 8.41 7.53 2jyeA1 HIS 42 HA -0.11 0.14 0.96 -0.75 4.63 4.86 2jyeA1 HIS 42 HB2 0.01 -0.20 -0.03 -0.04 3.26 3.00 2jyeA1 HIS 42 HB3 0.01 0.20 -0.06 -0.04 3.20 3.30 2jyeA1 HIS 42 HD2 0.00 0.25 -0.03 -0.04 6.97 7.14 2jyeA1 HIS 42 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.66 2jyeA1 CYS 43 H 0.07 -0.00 0.22 -0.55 8.50 8.24 2jyeA1 CYS 43 HA 0.04 0.16 0.35 -0.75 4.58 4.38 2jyeA1 CYS 43 HB2 0.14 -0.11 0.12 -0.04 2.97 3.08 2jyeA1 CYS 43 HB3 0.12 0.04 -0.04 -0.04 2.97 3.06 2jyeA1 CYS 44 H 0.10 -0.11 -0.73 -0.55 8.50 7.22 2jyeA1 CYS 44 HA 0.12 0.24 0.71 -0.75 4.58 4.91 2jyeA1 CYS 44 HB2 0.14 -0.08 -0.18 -0.04 2.97 2.80 2jyeA1 CYS 44 HB3 0.24 0.08 -0.03 -0.04 2.97 3.21 2jyeA1 PRO 45 HA -0.03 0.11 0.34 -0.51 4.44 4.35 2jyeA1 PRO 45 HB2 0.04 0.06 0.16 -0.04 2.28 2.50 2jyeA1 PRO 45 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 2jyeA1 PRO 45 HG2 0.25 -0.02 0.08 -0.04 2.03 2.30 2jyeA1 PRO 45 HG3 0.10 0.06 0.07 -0.04 2.03 2.22 2jyeA1 PRO 45 HD2 0.65 0.10 0.08 -0.04 3.68 4.47 2jyeA1 PRO 45 HD3 0.17 0.18 0.24 -0.04 3.65 4.19 2jyeA1 ALA 46 H -0.34 0.41 -1.04 -0.55 8.40 6.89 2jyeA1 ALA 46 HA -0.56 -0.00 0.26 -0.75 4.34 3.28 2jyeA1 ALA 46 HB3 -0.24 0.06 -0.09 -0.04 1.41 1.10 2jyeA1 GLY 47 H -0.30 0.16 0.05 -0.55 8.43 7.79 2jyeA1 GLY 47 HA2 -0.20 0.01 0.28 -0.51 4.01 3.59 2jyeA1 GLY 47 HA3 -0.47 0.19 0.47 -0.51 4.01 3.68 2jyeA1 PHE 48 H -0.34 0.07 -0.62 -0.55 8.34 6.90 2jyeA1 PHE 48 HA -0.03 0.08 0.71 -0.75 4.62 4.63 2jyeA1 PHE 48 HB2 -0.06 0.00 -0.25 -0.04 3.15 2.81 2jyeA1 PHE 48 HB3 -0.03 -0.05 -0.39 -0.04 3.06 2.54 2jyeA1 PHE 48 HD2 -0.05 -0.07 -0.18 -0.04 7.28 6.94 2jyeA1 PHE 48 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 2jyeA1 PHE 48 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 2jyeA1 THR 49 H 0.13 0.50 -0.13 -0.55 8.28 8.23 2jyeA1 THR 49 HA 0.08 0.20 0.81 -0.75 4.39 4.72 2jyeA1 THR 49 HB 0.05 -0.04 -0.02 -0.04 4.32 4.26 2jyeA1 THR 49 HG23 0.05 -0.01 0.02 -0.04 1.22 1.23 2jyeA1 CYS 50 H 0.06 0.02 0.18 -0.55 8.50 8.22 2jyeA1 CYS 50 HA 0.05 0.28 0.26 -0.75 4.58 4.41 2jyeA1 CYS 50 HB2 0.05 -0.09 0.01 -0.04 2.97 2.89 2jyeA1 CYS 50 HB3 0.07 0.38 0.19 -0.04 2.97 3.56 2jyeA1 ASP 51 H 0.02 0.43 0.43 -0.55 8.40 8.73 2jyeA1 ASP 51 HA -0.00 0.05 1.01 -0.75 4.63 4.93 2jyeA1 ASP 51 HB2 -0.00 0.25 0.16 -0.04 2.71 3.07 2jyeA1 ASP 51 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.80 2jyeA1 THR 52 H -0.01 0.25 0.21 -0.55 8.28 8.18 2jyeA1 THR 52 HA -0.01 0.15 0.38 -0.75 4.39 4.15 2jyeA1 THR 52 HB 0.00 0.00 0.22 -0.04 4.32 4.50 2jyeA1 THR 52 HG23 -0.00 0.04 0.12 -0.04 1.22 1.33 2jyeA1 GLN 53 H -0.02 -0.12 -0.62 -0.55 8.47 7.16 2jyeA1 GLN 53 HA -0.02 -0.06 0.17 -0.75 4.36 3.70 2jyeA1 GLN 53 HB2 -0.04 0.05 -0.23 -0.04 2.15 1.89 2jyeA1 GLN 53 HB3 -0.02 0.19 0.04 -0.04 2.02 2.18 2jyeA1 GLN 53 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 2jyeA1 GLN 53 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.24 2jyeA1 GLN 53 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.89 2jyeA1 GLN 53 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.59 2jyeA1 LYS 54 H 0.01 0.05 -0.68 -0.55 8.42 7.24 2jyeA1 LYS 54 HA 0.02 0.23 0.88 -0.75 4.32 4.70 2jyeA1 LYS 54 HB2 0.02 0.12 -0.03 -0.04 1.87 1.94 2jyeA1 LYS 54 HB3 0.03 -0.08 0.01 -0.04 1.79 1.70 2jyeA1 LYS 54 HG2 0.04 0.02 0.04 -0.04 1.46 1.51 2jyeA1 LYS 54 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2jyeA1 LYS 54 HD2 0.06 -0.03 -0.15 -0.04 1.69 1.53 2jyeA1 LYS 54 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 2jyeA1 LYS 54 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 2jyeA1 LYS 54 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2jyeA1 GLY 55 H 0.03 0.10 0.16 -0.55 8.43 8.18 2jyeA1 GLY 55 HA2 0.05 -0.05 0.21 -0.51 4.01 3.71 2jyeA1 GLY 55 HA3 0.07 0.34 0.91 -0.51 4.01 4.81 2jyeA1 THR 56 H 0.02 0.15 0.32 -0.55 8.28 8.22 2jyeA1 THR 56 HA 0.01 0.20 0.81 -0.75 4.39 4.66 2jyeA1 THR 56 HB -0.02 0.02 0.00 -0.04 4.32 4.28 2jyeA1 THR 56 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2jyeA1 CYS 57 H 0.01 0.23 0.14 -0.55 8.50 8.33 2jyeA1 CYS 57 HA 0.06 0.46 0.40 -0.75 4.58 4.74 2jyeA1 CYS 57 HB2 0.07 0.04 0.07 -0.04 2.97 3.10 2jyeA1 CYS 57 HB3 0.18 -0.07 -0.15 -0.04 2.97 2.89 2jyeA1 GLU 58 H 0.04 0.45 0.16 -0.55 8.60 8.69 2jyeA1 GLU 58 HA -0.37 0.06 0.58 -0.75 4.29 3.81 2jyeA1 GLU 58 HB2 -0.09 -0.00 0.10 -0.04 2.09 2.06 2jyeA1 GLU 58 HB3 -0.16 0.07 -0.02 -0.04 1.99 1.84 2jyeA1 GLU 58 HG2 -0.05 0.01 -0.56 -0.04 2.34 1.69 2jyeA1 GLU 58 HG3 -0.03 0.00 0.04 -0.04 2.34 2.32 2jyeA1 GLN 59 H 0.36 0.08 0.04 -0.55 8.47 8.41 2jyeA1 GLN 59 HA 0.33 0.39 0.54 -0.75 4.36 4.87 2jyeA1 GLN 59 HB2 0.05 0.08 -0.39 -0.04 2.15 1.84 2jyeA1 GLN 59 HB3 0.07 0.10 0.12 -0.04 2.02 2.27 2jyeA1 GLN 59 HG2 0.08 0.00 0.05 -0.04 2.40 2.50 2jyeA1 GLN 59 HG3 0.21 0.07 0.12 -0.04 2.39 2.74 2jyeA1 GLN 59 HE21 -0.01 -0.16 -0.12 -0.04 6.97 6.63 2jyeA1 GLN 59 HE22 -0.10 0.02 -0.07 -0.04 7.69 7.51 2jyeA1 LYS 60 H 0.08 0.17 0.16 -0.55 8.42 8.28 2jyeA1 LYS 60 HA 0.06 -0.11 0.31 -0.75 4.32 3.82 2jyeA1 LYS 60 HB2 0.04 0.03 -0.05 -0.04 1.87 1.85 2jyeA1 LYS 60 HB3 0.03 0.00 0.04 -0.04 1.79 1.83 2jyeA1 LYS 60 HG2 0.05 -0.03 0.16 -0.04 1.46 1.59 2jyeA1 LYS 60 HG3 0.04 0.05 -0.03 -0.04 1.46 1.48 2jyeA1 LYS 60 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2jyeA1 LYS 60 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2jyeA1 LYS 60 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2jyeA1 LYS 60 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2jyeA1 LEU 61 H 0.04 -0.03 0.03 -0.55 8.37 7.87 2jyeA1 LEU 61 HA 0.02 0.24 0.76 -0.75 4.35 4.62 2jyeA1 LEU 61 HB2 0.03 0.15 -0.12 -0.04 1.64 1.66 2jyeA1 LEU 61 HB3 0.01 -0.28 0.12 -0.04 1.64 1.45 2jyeA1 LEU 61 HG 0.01 -0.05 -0.02 -0.04 1.64 1.53 2jyeA1 LEU 61 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2jyeA1 LEU 61 HD23 0.02 0.12 -0.01 -0.04 0.89 0.97 2jyeA1 ALA 62 H 0.02 -0.22 0.18 -0.55 8.40 7.83 2jyeA1 ALA 62 HA 0.03 0.13 0.43 -0.75 4.34 4.17 2jyeA1 ALA 62 HB3 -0.01 0.02 -0.17 -0.04 1.41 1.21 2jyeA1 ALA 63 H 0.02 -0.28 0.13 -0.55 8.40 7.71 2jyeA1 ALA 63 HA 0.02 0.08 0.53 -0.75 4.34 4.22 2jyeA1 ALA 63 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.35 2jyeA1 ALA 64 H -0.00 0.46 0.17 -0.55 8.40 8.49 2jyeA1 ALA 64 HA -0.03 -0.12 0.29 -0.75 4.34 3.72 2jyeA1 ALA 64 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.31 2jyeA1 LEU 65 H -0.06 -0.09 0.01 -0.55 8.37 7.68 2jyeA1 LEU 65 HA -0.31 0.12 0.47 -0.75 4.35 3.87 2jyeA1 LEU 65 HB2 -0.09 0.16 -0.05 -0.04 1.64 1.62 2jyeA1 LEU 65 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.48 2jyeA1 LEU 65 HG -0.06 -0.03 0.17 -0.04 1.64 1.68 2jyeA1 LEU 65 HD13 -0.01 0.04 0.01 -0.04 0.93 0.92 2jyeA1 LEU 65 HD23 -0.02 -0.12 0.15 -0.04 0.89 0.86 2jyeA1 GLU 66 H -0.70 0.09 0.23 -0.55 8.60 7.67 2jyeA1 GLU 66 HA -0.14 0.21 0.87 -0.75 4.29 4.47 2jyeA1 GLU 66 HB2 -0.15 0.05 -0.09 -0.04 2.09 1.86 2jyeA1 GLU 66 HB3 -0.21 -0.01 0.02 -0.04 1.99 1.76 2jyeA1 GLU 66 HG2 -0.07 0.02 0.13 -0.04 2.34 2.37 2jyeA1 GLU 66 HG3 -0.06 0.00 0.01 -0.04 2.34 2.25 2jyeA1 HIS 67 H -0.91 -0.11 0.10 -0.55 8.41 6.95 2jyeA1 HIS 67 HA -0.02 0.21 0.79 -0.75 4.63 4.86 2jyeA1 HIS 67 HB2 -0.03 0.01 0.06 -0.04 3.26 3.27 2jyeA1 HIS 67 HB3 -0.02 0.04 0.07 -0.04 3.20 3.25 2jyeA1 HIS 67 HD2 -0.08 0.04 0.01 -0.04 6.97 6.89 2jyeA1 HIS 67 HE1 -0.38 0.01 -0.08 -0.04 7.75 7.26 2jyeA1 HIS 68 H 0.15 0.07 0.13 -0.55 8.41 8.21 2jyeA1 HIS 68 HA -0.07 0.23 0.90 -0.75 4.63 4.94 2jyeA1 HIS 68 HB2 -0.12 0.03 -0.03 -0.04 3.26 3.10 2jyeA1 HIS 68 HB3 -0.39 -0.07 0.12 -0.04 3.20 2.82 2jyeA1 HIS 68 HD2 -0.08 0.05 0.04 -0.04 6.97 6.94 2jyeA1 HIS 68 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 2jyeA1 HIS 69 H -0.01 0.03 0.18 -0.55 8.41 8.05 2jyeA1 HIS 69 HA -0.13 0.17 0.71 -0.75 4.63 4.62 2jyeA1 HIS 69 HB2 -0.01 -0.02 0.12 -0.04 3.26 3.31 2jyeA1 HIS 69 HB3 -0.10 0.04 0.02 -0.04 3.20 3.12 2jyeA1 HIS 69 HD2 0.07 0.00 0.03 -0.04 6.97 7.03 2jyeA1 HIS 69 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2jyeA1 HIS 70 H -0.13 0.27 0.19 -0.55 8.41 8.20 2jyeA1 HIS 70 HA -0.39 0.08 0.52 -0.75 4.63 4.08 2jyeA1 HIS 70 HB2 -0.28 0.02 -0.50 -0.04 3.26 2.46 2jyeA1 HIS 70 HB3 -0.25 -0.01 -0.17 -0.04 3.20 2.73 2jyeA1 HIS 70 HD2 -0.66 -0.00 -0.12 -0.04 6.97 6.15 2jyeA1 HIS 70 HE1 -0.24 -0.01 0.02 -0.04 7.75 7.48 2jyeA1 HIS 71 H -0.48 0.23 0.07 -0.55 8.41 7.68 2jyeA1 HIS 71 HA 0.01 0.14 0.93 -0.75 4.63 4.95 2jyeA1 HIS 71 HB2 -0.05 0.03 0.13 -0.04 3.26 3.33 2jyeA1 HIS 71 HB3 -0.02 0.03 0.04 -0.04 3.20 3.21 2jyeA1 HIS 71 HD2 -0.01 0.06 -0.07 -0.04 6.97 6.90 2jyeA1 HIS 71 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.61 2jyeA1 HIS 72 H 0.15 0.17 -0.00 -0.55 8.41 8.18 2jyeA1 HIS 72 HA -0.01 0.26 0.75 -0.75 4.63 4.87 2jyeA1 HIS 72 HB2 0.05 0.01 -0.04 -0.04 3.26 3.23 2jyeA1 HIS 72 HB3 0.03 0.03 0.04 -0.04 3.20 3.26 2jyeA1 HIS 72 HD2 0.06 0.01 -0.02 -0.04 6.97 6.97 2jyeA1 HIS 72 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69