============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 -9.761 -7.486 2.789 -99.200 -91.000 TRP 22 1.040 5.635 18.031 -5.008 -99.200 -91.000 TRP6 22 1.020 3.243 17.814 -5.105 -99.200 -91.000 TRP 26 1.040 8.893 3.203 0.114 -99.200 -91.000 TRP6 26 1.020 9.936 1.774 -1.497 -99.200 -91.000 TYR 28 0.840 1.002 -4.852 -4.199 -99.200 -91.000 HIS 36 0.900 4.954 2.514 -7.411 -99.200 -91.000 PHE 38 1.000 2.394 7.273 -2.789 -99.200 -91.000 TYR 40 0.840 0.722 11.582 1.782 -99.200 -91.000 PHE 50 1.000 1.361 0.405 3.030 -99.200 -91.000 HIS 51 0.900 4.004 5.414 6.735 -99.200 -91.000 HIS 65 0.900 -1.940 -8.855 3.323 -99.200 -91.000 HIS 66 0.900 -6.470 -13.464 6.658 -99.200 -91.000 HIS 67 0.900 -10.669 -11.795 -2.341 -99.200 -91.000 HIS 68 0.900 -16.588 -10.003 3.612 -99.200 -91.000 HIS 69 0.900 -16.709 -13.696 -3.799 -99.200 -91.000 HIS 70 0.900 -21.160 -8.699 -3.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA11 GLU 1 HA -0.01 -0.10 0.08 -0.75 4.29 3.51 2ddjA11 GLU 1 HB2 0.01 0.13 0.10 -0.04 2.09 2.28 2ddjA11 GLU 1 HB3 0.01 -0.11 0.15 -0.04 1.99 2.00 2ddjA11 GLU 1 HG2 0.00 -0.03 0.06 -0.04 2.34 2.34 2ddjA11 GLU 1 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.30 2ddjA11 ALA 2 H 0.00 0.17 0.13 -0.55 8.40 8.16 2ddjA11 ALA 2 HA 0.02 0.21 0.86 -0.75 4.34 4.68 2ddjA11 ALA 2 HB3 -0.02 0.03 -0.27 -0.04 1.41 1.11 2ddjA11 GLU 3 H 0.01 0.23 0.11 -0.55 8.60 8.40 2ddjA11 GLU 3 HA -0.04 0.12 0.69 -0.75 4.29 4.30 2ddjA11 GLU 3 HB2 -0.03 0.09 0.09 -0.04 2.09 2.19 2ddjA11 GLU 3 HB3 -0.04 -0.16 0.01 -0.04 1.99 1.75 2ddjA11 GLU 3 HG2 0.05 0.02 0.08 -0.04 2.34 2.46 2ddjA11 GLU 3 HG3 0.13 0.07 -0.23 -0.04 2.34 2.28 2ddjA11 ALA 4 H -0.06 0.14 0.12 -0.55 8.40 8.06 2ddjA11 ALA 4 HA 0.00 0.19 0.69 -0.75 4.34 4.47 2ddjA11 ALA 4 HB3 -0.45 0.02 0.00 -0.04 1.41 0.95 2ddjA11 GLU 5 H -0.24 0.17 0.11 -0.55 8.60 8.09 2ddjA11 GLU 5 HA -0.03 0.09 0.29 -0.75 4.29 3.89 2ddjA11 GLU 5 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 2ddjA11 GLU 5 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 2ddjA11 GLU 5 HG2 0.03 0.03 0.05 -0.04 2.34 2.40 2ddjA11 GLU 5 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 2ddjA11 PHE 6 H -0.09 0.00 -0.43 -0.55 8.34 7.27 2ddjA11 PHE 6 HA -0.02 0.05 0.37 -0.75 4.62 4.26 2ddjA11 PHE 6 HB2 -0.03 -0.01 0.13 -0.04 3.15 3.20 2ddjA11 PHE 6 HB3 -0.12 0.02 0.18 -0.04 3.06 3.10 2ddjA11 PHE 6 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 2ddjA11 PHE 6 HE2 0.10 -0.00 -0.11 -0.04 7.38 7.32 2ddjA11 PHE 6 HZ 0.09 -0.03 -0.30 -0.04 7.32 7.04 2ddjA11 THR 7 H -0.16 0.26 0.25 -0.55 8.28 8.08 2ddjA11 THR 7 HA -0.14 0.27 0.71 -0.75 4.39 4.48 2ddjA11 THR 7 HB -0.09 -0.07 0.18 -0.04 4.32 4.30 2ddjA11 THR 7 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.96 2ddjA11 ASP 8 H -0.30 0.35 0.07 -0.55 8.40 7.98 2ddjA11 ASP 8 HA -0.44 0.04 0.51 -0.75 4.63 3.99 2ddjA11 ASP 8 HB2 -0.56 0.05 0.02 -0.04 2.71 2.18 2ddjA11 ASP 8 HB3 -0.08 0.01 0.06 -0.04 2.70 2.64 2ddjA11 ALA 9 H -0.05 0.13 0.19 -0.55 8.40 8.12 2ddjA11 ALA 9 HA 0.01 0.10 0.41 -0.75 4.34 4.10 2ddjA11 ALA 9 HB3 0.15 0.01 0.02 -0.04 1.41 1.54 2ddjA11 CYS 10 H -0.00 0.01 -0.18 -0.55 8.50 7.78 2ddjA11 CYS 10 HA 0.04 0.05 0.29 -0.75 4.58 4.20 2ddjA11 CYS 10 HB2 -0.27 0.20 -0.01 -0.04 2.97 2.85 2ddjA11 CYS 10 HB3 -0.09 -0.08 0.01 -0.04 2.97 2.77 2ddjA11 VAL 11 H 0.00 0.21 -0.60 -0.55 8.24 7.31 2ddjA11 VAL 11 HA 0.07 0.03 0.66 -0.75 4.13 4.14 2ddjA11 VAL 11 HB 0.01 0.21 0.05 -0.04 2.12 2.35 2ddjA11 VAL 11 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.89 2ddjA11 VAL 11 HG23 0.09 -0.06 -0.12 -0.04 0.95 0.82 2ddjA11 LEU 12 H 0.03 0.31 -0.33 -0.55 8.37 7.84 2ddjA11 LEU 12 HA -0.00 0.19 0.82 -0.75 4.35 4.61 2ddjA11 LEU 12 HB2 -0.02 0.16 -0.04 -0.04 1.64 1.69 2ddjA11 LEU 12 HB3 -0.00 -0.08 0.18 -0.04 1.64 1.70 2ddjA11 LEU 12 HG -0.02 0.22 -0.07 -0.04 1.64 1.73 2ddjA11 LEU 12 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 2ddjA11 LEU 12 HD23 -0.02 -0.10 -0.00 -0.04 0.89 0.73 2ddjA11 PRO 13 HA -0.05 0.14 0.46 -0.51 4.44 4.48 2ddjA11 PRO 13 HB2 -0.04 0.07 0.07 -0.04 2.28 2.34 2ddjA11 PRO 13 HB3 -0.03 0.01 0.11 -0.04 2.02 2.08 2ddjA11 PRO 13 HG2 -0.01 -0.03 -0.00 -0.04 2.03 1.94 2ddjA11 PRO 13 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2ddjA11 PRO 13 HD2 -0.01 0.03 0.20 -0.04 3.68 3.85 2ddjA11 PRO 13 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 2ddjA11 ALA 14 H -0.13 0.14 0.21 -0.55 8.40 8.07 2ddjA11 ALA 14 HA -0.24 0.17 0.79 -0.75 4.34 4.30 2ddjA11 ALA 14 HB3 -0.94 0.02 0.01 -0.04 1.41 0.46 2ddjA11 VAL 15 H 0.10 0.31 0.20 -0.55 8.24 8.29 2ddjA11 VAL 15 HA 0.10 0.13 0.80 -0.75 4.13 4.41 2ddjA11 VAL 15 HB 0.12 -0.16 0.02 -0.04 2.12 2.06 2ddjA11 VAL 15 HG13 0.11 0.02 -0.11 -0.04 0.97 0.95 2ddjA11 VAL 15 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 2ddjA11 GLN 16 H 0.17 0.09 0.16 -0.55 8.47 8.34 2ddjA11 GLN 16 HA 0.31 0.18 0.62 -0.75 4.36 4.72 2ddjA11 GLN 16 HB2 0.15 -0.09 0.19 -0.04 2.15 2.37 2ddjA11 GLN 16 HB3 0.35 0.11 -0.06 -0.04 2.02 2.38 2ddjA11 GLN 16 HG2 -0.13 -0.01 -0.02 -0.04 2.40 2.20 2ddjA11 GLN 16 HG3 0.04 0.07 -0.11 -0.04 2.39 2.35 2ddjA11 GLN 16 HE21 0.22 0.63 0.08 -0.04 6.97 7.85 2ddjA11 GLN 16 HE22 0.14 -0.05 -0.04 -0.04 7.69 7.69 2ddjA11 GLY 17 H 0.16 0.05 0.10 -0.55 8.43 8.19 2ddjA11 GLY 17 HA2 0.10 0.06 0.30 -0.51 4.01 3.96 2ddjA11 GLY 17 HA3 0.06 0.19 0.69 -0.51 4.01 4.45 2ddjA11 PRO 18 HA 0.06 0.11 0.35 -0.51 4.44 4.45 2ddjA11 PRO 18 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2ddjA11 PRO 18 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2ddjA11 PRO 18 HG2 -0.01 0.01 0.03 -0.04 2.03 2.01 2ddjA11 PRO 18 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 2ddjA11 PRO 18 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2ddjA11 PRO 18 HD3 0.04 0.13 0.16 -0.04 3.65 3.94 2ddjA11 CYS 19 H -0.03 -0.02 -0.65 -0.55 8.50 7.26 2ddjA11 CYS 19 HA -0.16 0.04 0.39 -0.75 4.58 4.10 2ddjA11 CYS 19 HB2 -0.26 0.09 0.03 -0.04 2.97 2.78 2ddjA11 CYS 19 HB3 -0.37 -0.17 0.25 -0.04 2.97 2.63 2ddjA11 ARG 20 H -0.45 0.04 0.21 -0.55 8.46 7.70 2ddjA11 ARG 20 HA -0.95 0.18 0.48 -0.75 4.34 3.30 2ddjA11 ARG 20 HB2 -0.21 -0.05 0.03 -0.04 1.90 1.63 2ddjA11 ARG 20 HB3 -0.19 -0.02 0.15 -0.04 1.80 1.70 2ddjA11 ARG 20 HG2 0.06 -0.06 0.05 -0.04 1.67 1.68 2ddjA11 ARG 20 HG3 0.06 0.23 0.12 -0.04 1.67 2.04 2ddjA11 ARG 20 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.05 2ddjA11 ARG 20 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 2ddjA11 GLY 21 H -0.89 0.10 0.20 -0.55 8.43 7.29 2ddjA11 GLY 21 HA2 -0.68 0.15 0.78 -0.51 4.01 3.76 2ddjA11 GLY 21 HA3 -0.45 0.03 0.30 -0.51 4.01 3.37 2ddjA11 TRP 22 H -0.21 0.17 0.05 -0.55 7.97 7.43 2ddjA11 TRP 22 HA -0.09 0.36 0.93 -0.75 4.62 5.07 2ddjA11 TRP 22 HB2 -0.04 -0.03 0.09 -0.04 3.23 3.21 2ddjA11 TRP 22 HB3 -0.05 0.00 -0.05 -0.04 3.23 3.09 2ddjA11 TRP 22 HD1 -0.03 -0.03 -0.05 -0.04 7.22 7.07 2ddjA11 TRP 22 HE1 -0.02 -0.00 -0.07 -0.04 10.20 10.07 2ddjA11 TRP 22 HE3 -0.06 0.15 -0.22 -0.04 7.59 7.42 2ddjA11 TRP 22 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 2ddjA11 TRP 22 HZ3 -0.04 -0.03 -0.28 -0.04 7.13 6.74 2ddjA11 TRP 22 HH2 -0.02 0.14 -0.09 -0.04 7.19 7.18 2ddjA11 GLU 23 H 0.08 0.72 0.18 -0.55 8.60 9.03 2ddjA11 GLU 23 HA 0.04 0.12 0.64 -0.75 4.29 4.33 2ddjA11 GLU 23 HB2 -0.04 -0.01 -0.19 -0.04 2.09 1.81 2ddjA11 GLU 23 HB3 -0.04 -0.11 -0.27 -0.04 1.99 1.53 2ddjA11 GLU 23 HG2 0.21 -0.06 -0.12 -0.04 2.34 2.33 2ddjA11 GLU 23 HG3 0.22 0.07 -0.30 -0.04 2.34 2.30 2ddjA11 PRO 24 HA -0.14 0.21 0.69 -0.51 4.44 4.69 2ddjA11 PRO 24 HB2 -0.06 0.01 0.01 -0.04 2.28 2.20 2ddjA11 PRO 24 HB3 -0.05 -0.00 0.08 -0.04 2.02 2.01 2ddjA11 PRO 24 HG2 0.04 0.01 0.15 -0.04 2.03 2.19 2ddjA11 PRO 24 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 2ddjA11 PRO 24 HD2 0.05 0.04 0.27 -0.04 3.68 4.00 2ddjA11 PRO 24 HD3 0.04 0.24 0.17 -0.04 3.65 4.06 2ddjA11 ARG 25 H -0.44 0.58 0.40 -0.55 8.46 8.45 2ddjA11 ARG 25 HA 0.03 0.17 0.69 -0.75 4.34 4.48 2ddjA11 ARG 25 HB2 -0.90 -0.01 -0.03 -0.04 1.90 0.92 2ddjA11 ARG 25 HB3 -0.09 -0.01 0.17 -0.04 1.80 1.83 2ddjA11 ARG 25 HG2 0.04 -0.01 -0.56 -0.04 1.67 1.10 2ddjA11 ARG 25 HG3 -0.30 -0.05 -0.11 -0.04 1.67 1.18 2ddjA11 ARG 25 HD2 -0.04 0.01 -0.15 -0.04 3.22 3.01 2ddjA11 ARG 25 HD3 0.12 0.08 0.15 -0.04 3.22 3.53 2ddjA11 TRP 26 H 0.31 0.57 0.24 -0.55 7.97 8.54 2ddjA11 TRP 26 HA 0.20 0.24 0.76 -0.75 4.62 5.07 2ddjA11 TRP 26 HB2 0.13 -0.15 -0.22 -0.04 3.23 2.94 2ddjA11 TRP 26 HB3 0.11 0.02 -0.21 -0.04 3.23 3.11 2ddjA11 TRP 26 HD1 0.04 0.09 -0.61 -0.04 7.22 6.70 2ddjA11 TRP 26 HE1 0.04 0.05 -0.18 -0.04 10.20 10.07 2ddjA11 TRP 26 HE3 0.04 0.03 -0.36 -0.04 7.59 7.26 2ddjA11 TRP 26 HZ2 0.04 0.00 -0.05 -0.04 7.44 7.40 2ddjA11 TRP 26 HZ3 0.05 0.21 -0.18 -0.04 7.13 7.18 2ddjA11 TRP 26 HH2 0.04 0.03 -0.02 -0.04 7.19 7.20 2ddjA11 ALA 27 H 0.08 0.72 0.22 -0.55 8.40 8.88 2ddjA11 ALA 27 HA 0.29 0.03 0.49 -0.75 4.34 4.39 2ddjA11 ALA 27 HB3 -0.50 0.08 -0.05 -0.04 1.41 0.90 2ddjA11 TYR 28 H 0.19 0.15 0.04 -0.55 8.29 8.12 2ddjA11 TYR 28 HA -0.05 0.04 0.46 -0.75 4.56 4.26 2ddjA11 TYR 28 HB2 -0.12 0.03 -0.06 -0.04 3.06 2.87 2ddjA11 TYR 28 HB3 -0.03 0.07 0.01 -0.04 2.98 2.98 2ddjA11 TYR 28 HD2 -0.05 0.18 -0.25 -0.04 7.15 6.99 2ddjA11 TYR 28 HE2 -0.04 0.06 -0.39 -0.04 6.85 6.43 2ddjA11 SER 29 H -0.78 0.57 0.10 -0.55 8.46 7.81 2ddjA11 SER 29 HA -0.19 0.25 0.74 -0.75 4.49 4.54 2ddjA11 SER 29 HB2 -0.02 0.19 0.18 -0.04 3.95 4.25 2ddjA11 SER 29 HB3 -0.06 -0.15 0.01 -0.04 3.93 3.69 2ddjA11 PRO 30 HA -0.06 0.09 0.47 -0.51 4.44 4.44 2ddjA11 PRO 30 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 2ddjA11 PRO 30 HB3 0.22 0.08 0.07 -0.04 2.02 2.35 2ddjA11 PRO 30 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 2ddjA11 PRO 30 HG3 0.09 0.20 0.08 -0.04 2.03 2.35 2ddjA11 PRO 30 HD2 -0.05 0.09 0.15 -0.04 3.68 3.83 2ddjA11 PRO 30 HD3 0.08 0.41 -0.04 -0.04 3.65 4.06 2ddjA11 LEU 31 H -0.07 0.20 -0.11 -0.55 8.37 7.85 2ddjA11 LEU 31 HA -0.03 0.09 0.39 -0.75 4.35 4.05 2ddjA11 LEU 31 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.55 2ddjA11 LEU 31 HB3 -0.04 0.02 0.06 -0.04 1.64 1.65 2ddjA11 LEU 31 HG -0.02 0.00 0.01 -0.04 1.64 1.59 2ddjA11 LEU 31 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 2ddjA11 LEU 31 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2ddjA11 LEU 32 H -0.14 0.16 -0.68 -0.55 8.37 7.16 2ddjA11 LEU 32 HA -0.05 0.14 0.71 -0.75 4.35 4.40 2ddjA11 LEU 32 HB2 -0.08 0.08 0.06 -0.04 1.64 1.66 2ddjA11 LEU 32 HB3 -0.03 0.00 0.05 -0.04 1.64 1.62 2ddjA11 LEU 32 HG -0.06 -0.06 -0.27 -0.04 1.64 1.20 2ddjA11 LEU 32 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.74 2ddjA11 LEU 32 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 2ddjA11 GLN 33 H -0.12 0.11 -0.25 -0.55 8.47 7.67 2ddjA11 GLN 33 HA 0.01 -0.02 0.37 -0.75 4.36 3.96 2ddjA11 GLN 33 HB2 0.01 0.02 -0.06 -0.04 2.15 2.07 2ddjA11 GLN 33 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 2ddjA11 GLN 33 HG2 0.13 -0.02 0.15 -0.04 2.40 2.62 2ddjA11 GLN 33 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 2ddjA11 GLN 33 HE21 0.08 0.06 0.23 -0.04 6.97 7.29 2ddjA11 GLN 33 HE22 0.03 -0.04 0.06 -0.04 7.69 7.71 2ddjA11 GLN 34 H -0.37 0.40 -0.20 -0.55 8.47 7.76 2ddjA11 GLN 34 HA 0.20 0.14 0.72 -0.75 4.36 4.66 2ddjA11 GLN 34 HB2 0.03 0.11 -0.37 -0.04 2.15 1.87 2ddjA11 GLN 34 HB3 0.03 0.00 -0.16 -0.04 2.02 1.86 2ddjA11 GLN 34 HG2 0.11 -0.02 0.13 -0.04 2.40 2.58 2ddjA11 GLN 34 HG3 0.08 0.03 0.14 -0.04 2.39 2.60 2ddjA11 GLN 34 HE21 0.04 0.07 -0.01 -0.04 6.97 7.02 2ddjA11 GLN 34 HE22 0.04 -0.07 0.00 -0.04 7.69 7.62 2ddjA11 CYS 35 H 0.15 0.15 0.15 -0.55 8.50 8.40 2ddjA11 CYS 35 HA 0.02 0.21 0.81 -0.75 4.58 4.86 2ddjA11 CYS 35 HB2 0.18 -0.02 -0.01 -0.04 2.97 3.07 2ddjA11 CYS 35 HB3 0.43 -0.04 -0.21 -0.04 2.97 3.11 2ddjA11 HIS 36 H -0.11 0.62 0.30 -0.55 8.41 8.67 2ddjA11 HIS 36 HA 0.11 0.09 0.74 -0.75 4.63 4.82 2ddjA11 HIS 36 HB2 -0.08 0.02 0.10 -0.04 3.26 3.25 2ddjA11 HIS 36 HB3 0.01 0.01 -0.20 -0.04 3.20 2.98 2ddjA11 HIS 36 HD2 -0.08 0.01 -0.07 -0.04 6.97 6.78 2ddjA11 HIS 36 HE1 -0.07 -0.08 -0.08 -0.04 7.75 7.48 2ddjA11 PRO 37 HA -1.02 0.19 0.66 -0.51 4.44 3.76 2ddjA11 PRO 37 HB2 -0.34 -0.01 -0.04 -0.04 2.28 1.84 2ddjA11 PRO 37 HB3 -0.71 0.04 0.09 -0.04 2.02 1.40 2ddjA11 PRO 37 HG2 -0.42 0.02 0.05 -0.04 2.03 1.64 2ddjA11 PRO 37 HG3 -1.65 -0.01 0.03 -0.04 2.03 0.36 2ddjA11 PRO 37 HD2 -0.24 0.11 0.21 -0.04 3.68 3.72 2ddjA11 PRO 37 HD3 -0.71 0.10 0.18 -0.04 3.65 3.18 2ddjA11 PHE 38 H -0.24 0.60 0.37 -0.55 8.34 8.52 2ddjA11 PHE 38 HA -0.04 0.07 0.43 -0.75 4.62 4.33 2ddjA11 PHE 38 HB2 0.03 -0.05 0.05 -0.04 3.15 3.14 2ddjA11 PHE 38 HB3 0.02 0.13 -0.32 -0.04 3.06 2.84 2ddjA11 PHE 38 HD2 -0.02 0.02 -0.44 -0.04 7.28 6.81 2ddjA11 PHE 38 HE2 0.04 0.15 -0.25 -0.04 7.38 7.28 2ddjA11 PHE 38 HZ -0.14 0.02 0.00 -0.04 7.32 7.16 2ddjA11 VAL 39 H 0.14 0.16 0.08 -0.55 8.24 8.07 2ddjA11 VAL 39 HA -0.09 0.11 0.65 -0.75 4.13 4.04 2ddjA11 VAL 39 HB -0.10 -0.03 0.12 -0.04 2.12 2.07 2ddjA11 VAL 39 HG13 -0.23 -0.00 -0.15 -0.04 0.97 0.55 2ddjA11 VAL 39 HG23 -0.15 -0.00 -0.07 -0.04 0.95 0.69 2ddjA11 TYR 40 H -0.02 0.55 0.31 -0.55 8.29 8.58 2ddjA11 TYR 40 HA 0.11 0.22 0.88 -0.75 4.56 5.01 2ddjA11 TYR 40 HB2 -0.45 0.02 -0.02 -0.04 3.06 2.57 2ddjA11 TYR 40 HB3 -0.33 0.16 0.08 -0.04 2.98 2.84 2ddjA11 TYR 40 HD2 0.07 0.18 0.05 -0.04 7.15 7.40 2ddjA11 TYR 40 HE2 0.06 0.06 -0.11 -0.04 6.85 6.82 2ddjA11 GLY 41 H -0.76 0.53 0.31 -0.55 8.43 7.96 2ddjA11 GLY 41 HA2 -0.19 0.30 0.92 -0.51 4.01 4.53 2ddjA11 GLY 41 HA3 -0.23 -0.03 0.27 -0.51 4.01 3.52 2ddjA11 GLY 42 H -2.07 0.19 0.09 -0.55 8.43 6.09 2ddjA11 GLY 42 HA2 -0.12 0.03 0.35 -0.51 4.01 3.76 2ddjA11 GLY 42 HA3 -0.19 0.10 0.65 -0.51 4.01 4.06 2ddjA11 CYS 43 H -0.28 0.04 -0.61 -0.55 8.50 7.10 2ddjA11 CYS 43 HA -0.02 0.11 0.53 -0.75 4.58 4.45 2ddjA11 CYS 43 HB2 -0.02 -0.08 0.18 -0.04 2.97 3.01 2ddjA11 CYS 43 HB3 -0.07 0.03 0.06 -0.04 2.97 2.96 2ddjA11 GLU 44 H 0.03 0.04 0.12 -0.55 8.60 8.25 2ddjA11 GLU 44 HA 0.10 0.06 0.43 -0.75 4.29 4.12 2ddjA11 GLU 44 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 2ddjA11 GLU 44 HB3 0.06 0.06 0.02 -0.04 1.99 2.09 2ddjA11 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddjA11 GLU 44 HG3 0.04 0.04 0.10 -0.04 2.34 2.48 2ddjA11 GLY 45 H 0.13 0.34 0.24 -0.55 8.43 8.60 2ddjA11 GLY 45 HA2 0.16 -0.02 0.30 -0.51 4.01 3.95 2ddjA11 GLY 45 HA3 0.32 0.17 0.26 -0.51 4.01 4.24 2ddjA11 ASN 46 H 0.07 0.10 0.10 -0.55 8.53 8.26 2ddjA11 ASN 46 HA 0.01 0.15 0.56 -0.75 4.76 4.73 2ddjA11 ASN 46 HB2 -0.03 0.18 0.04 -0.04 2.88 3.03 2ddjA11 ASN 46 HB3 -0.02 -0.10 0.14 -0.04 2.79 2.78 2ddjA11 ASN 46 HD21 -0.02 0.29 -0.05 -0.04 7.03 7.21 2ddjA11 ASN 46 HD22 -0.00 -0.07 -0.13 -0.04 7.74 7.50 2ddjA11 GLY 47 H -0.03 0.17 0.14 -0.55 8.43 8.17 2ddjA11 GLY 47 HA2 -0.08 0.10 0.32 -0.51 4.01 3.84 2ddjA11 GLY 47 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 2ddjA11 ASN 48 H -0.06 0.10 -0.39 -0.55 8.53 7.64 2ddjA11 ASN 48 HA 0.08 0.02 0.68 -0.75 4.76 4.80 2ddjA11 ASN 48 HB2 0.04 0.14 0.14 -0.04 2.88 3.16 2ddjA11 ASN 48 HB3 -0.06 0.10 -0.00 -0.04 2.79 2.78 2ddjA11 ASN 48 HD21 0.01 0.69 0.19 -0.04 7.03 7.88 2ddjA11 ASN 48 HD22 0.06 0.23 0.17 -0.04 7.74 8.16 2ddjA11 ASN 49 H -0.64 0.53 -0.16 -0.55 8.53 7.72 2ddjA11 ASN 49 HA 0.01 0.14 0.70 -0.75 4.76 4.86 2ddjA11 ASN 49 HB2 -0.18 0.14 -0.17 -0.04 2.88 2.62 2ddjA11 ASN 49 HB3 -0.27 -0.02 0.05 -0.04 2.79 2.51 2ddjA11 ASN 49 HD21 -0.87 0.03 -0.03 -0.04 7.03 6.12 2ddjA11 ASN 49 HD22 -2.05 -0.07 -0.05 -0.04 7.74 5.54 2ddjA11 PHE 50 H 0.06 0.74 0.29 -0.55 8.34 8.88 2ddjA11 PHE 50 HA -0.53 0.17 0.84 -0.75 4.62 4.35 2ddjA11 PHE 50 HB2 0.12 0.07 -0.06 -0.04 3.15 3.24 2ddjA11 PHE 50 HB3 -0.07 -0.20 0.00 -0.04 3.06 2.75 2ddjA11 PHE 50 HD2 0.01 -0.03 -0.19 -0.04 7.28 7.03 2ddjA11 PHE 50 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.32 2ddjA11 PHE 50 HZ 0.01 -0.02 0.02 -0.04 7.32 7.28 2ddjA11 HIS 51 H -0.26 0.09 0.19 -0.55 8.41 7.89 2ddjA11 HIS 51 HA 0.17 0.26 0.65 -0.75 4.63 4.95 2ddjA11 HIS 51 HB2 0.08 -0.06 0.08 -0.04 3.26 3.32 2ddjA11 HIS 51 HB3 0.08 0.05 0.13 -0.04 3.20 3.42 2ddjA11 HIS 51 HD2 0.07 -0.05 0.07 -0.04 6.97 7.02 2ddjA11 HIS 51 HE1 -0.12 0.07 -0.18 -0.04 7.75 7.48 2ddjA11 SER 52 H 0.01 0.07 -0.01 -0.55 8.46 7.99 2ddjA11 SER 52 HA -0.32 0.24 0.62 -0.75 4.49 4.28 2ddjA11 SER 52 HB2 -0.22 -0.15 0.04 -0.04 3.95 3.59 2ddjA11 SER 52 HB3 -0.04 0.25 -0.13 -0.04 3.93 3.96 2ddjA11 ARG 53 H -0.92 0.20 0.10 -0.55 8.46 7.29 2ddjA11 ARG 53 HA -1.49 0.16 0.45 -0.75 4.34 2.70 2ddjA11 ARG 53 HB2 -1.61 0.08 0.07 -0.04 1.90 0.39 2ddjA11 ARG 53 HB3 -0.59 -0.05 0.12 -0.04 1.80 1.24 2ddjA11 ARG 53 HG2 -0.28 0.04 -0.02 -0.04 1.67 1.37 2ddjA11 ARG 53 HG3 -0.32 -0.00 -0.20 -0.04 1.67 1.11 2ddjA11 ARG 53 HD2 -0.31 -0.08 0.00 -0.04 3.22 2.80 2ddjA11 ARG 53 HD3 -0.15 0.07 -0.04 -0.04 3.22 3.05 2ddjA11 GLU 54 H -0.35 0.07 -0.07 -0.55 8.60 7.70 2ddjA11 GLU 54 HA -0.16 0.15 0.31 -0.75 4.29 3.83 2ddjA11 GLU 54 HB2 -0.12 0.09 0.08 -0.04 2.09 2.10 2ddjA11 GLU 54 HB3 -0.15 -0.08 0.09 -0.04 1.99 1.82 2ddjA11 GLU 54 HG2 -0.06 0.06 -0.22 -0.04 2.34 2.08 2ddjA11 GLU 54 HG3 -0.05 0.08 -0.03 -0.04 2.34 2.29 2ddjA11 SER 55 H -0.10 0.08 -0.13 -0.55 8.46 7.76 2ddjA11 SER 55 HA -0.04 0.11 0.19 -0.75 4.49 3.99 2ddjA11 SER 55 HB2 0.29 0.11 0.05 -0.04 3.95 4.36 2ddjA11 SER 55 HB3 0.10 0.04 0.07 -0.04 3.93 4.10 2ddjA11 CYS 56 H -0.21 0.25 -0.52 -0.55 8.50 7.48 2ddjA11 CYS 56 HA -1.38 0.04 0.41 -0.75 4.58 2.89 2ddjA11 CYS 56 HB2 0.09 0.05 0.00 -0.04 2.97 3.07 2ddjA11 CYS 56 HB3 -0.08 0.15 0.02 -0.04 2.97 3.02 2ddjA11 GLU 57 H -0.22 0.55 -0.05 -0.55 8.60 8.34 2ddjA11 GLU 57 HA -0.09 0.29 0.33 -0.75 4.29 4.06 2ddjA11 GLU 57 HB2 -0.13 -0.01 0.06 -0.04 2.09 1.97 2ddjA11 GLU 57 HB3 -0.08 -0.00 -0.05 -0.04 1.99 1.82 2ddjA11 GLU 57 HG2 -0.10 0.01 0.04 -0.04 2.34 2.25 2ddjA11 GLU 57 HG3 -0.11 -0.11 -0.06 -0.04 2.34 2.01 2ddjA11 ASP 58 H -0.18 0.37 -0.34 -0.55 8.40 7.71 2ddjA11 ASP 58 HA -0.06 0.03 0.38 -0.75 4.63 4.23 2ddjA11 ASP 58 HB2 -0.05 -0.07 -0.01 -0.04 2.71 2.54 2ddjA11 ASP 58 HB3 -0.08 0.09 0.05 -0.04 2.70 2.73 2ddjA11 ALA 59 H -0.41 0.33 -0.24 -0.55 8.40 7.54 2ddjA11 ALA 59 HA -0.03 -0.07 0.43 -0.75 4.34 3.91 2ddjA11 ALA 59 HB3 -0.72 -0.01 0.10 -0.04 1.41 0.73 2ddjA11 CYS 60 H -0.40 0.60 -0.20 -0.55 8.50 7.96 2ddjA11 CYS 60 HA -0.51 -0.06 0.20 -0.75 4.58 3.46 2ddjA11 CYS 60 HB2 -1.87 -0.07 -0.20 -0.04 2.97 0.78 2ddjA11 CYS 60 HB3 -1.27 0.01 -0.10 -0.04 2.97 1.56 2ddjA11 PRO 61 HA -0.31 -0.01 0.35 -0.51 4.44 3.97 2ddjA11 PRO 61 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.23 2ddjA11 PRO 61 HB3 0.09 0.09 0.08 -0.04 2.02 2.24 2ddjA11 PRO 61 HG2 0.01 -0.06 0.22 -0.04 2.03 2.16 2ddjA11 PRO 61 HG3 0.09 0.19 0.24 -0.04 2.03 2.52 2ddjA11 PRO 61 HD2 -0.00 0.01 0.22 -0.04 3.68 3.87 2ddjA11 PRO 61 HD3 0.21 0.03 0.53 -0.04 3.65 4.38 2ddjA11 VAL 62 H -0.27 0.22 0.17 -0.55 8.24 7.81 2ddjA11 VAL 62 HA -0.05 0.12 0.70 -0.75 4.13 4.14 2ddjA11 VAL 62 HB 0.06 0.15 0.00 -0.04 2.12 2.28 2ddjA11 VAL 62 HG13 0.02 -0.06 0.09 -0.04 0.97 0.98 2ddjA11 VAL 62 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 2ddjA11 VAL 63 H 0.02 0.09 0.11 -0.55 8.24 7.91 2ddjA11 VAL 63 HA 0.01 0.03 0.47 -0.75 4.13 3.89 2ddjA11 VAL 63 HB 0.05 0.04 0.03 -0.04 2.12 2.19 2ddjA11 VAL 63 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 2ddjA11 VAL 63 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 2ddjA11 ASP 64 H 0.04 0.06 0.13 -0.55 8.40 8.08 2ddjA11 ASP 64 HA 0.05 0.03 0.26 -0.75 4.63 4.21 2ddjA11 ASP 64 HB2 0.06 0.04 0.10 -0.04 2.71 2.87 2ddjA11 ASP 64 HB3 0.11 -0.02 0.12 -0.04 2.70 2.87 2ddjA11 HIS 65 H 0.15 0.20 0.10 -0.55 8.41 8.32 2ddjA11 HIS 65 HA -0.28 0.12 0.83 -0.75 4.63 4.55 2ddjA11 HIS 65 HB2 0.07 -0.03 0.20 -0.04 3.26 3.46 2ddjA11 HIS 65 HB3 0.18 -0.05 0.08 -0.04 3.20 3.37 2ddjA11 HIS 65 HD2 -0.04 -0.16 0.13 -0.04 6.97 6.86 2ddjA11 HIS 65 HE1 -0.09 -0.07 -0.03 -0.04 7.75 7.51 2ddjA11 HIS 66 H -0.94 0.33 0.02 -0.55 8.41 7.28 2ddjA11 HIS 66 HA -0.08 -0.01 0.09 -0.75 4.63 3.87 2ddjA11 HIS 66 HB2 -0.15 -0.01 0.14 -0.04 3.26 3.21 2ddjA11 HIS 66 HB3 -0.13 0.00 0.01 -0.04 3.20 3.04 2ddjA11 HIS 66 HD2 -0.03 -0.02 0.05 -0.04 6.97 6.92 2ddjA11 HIS 66 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.73 2ddjA11 HIS 67 H 0.05 0.09 -0.04 -0.55 8.41 7.98 2ddjA11 HIS 67 HA -0.38 0.09 0.29 -0.75 4.63 3.87 2ddjA11 HIS 67 HB2 0.08 0.12 0.12 -0.04 3.26 3.54 2ddjA11 HIS 67 HB3 0.02 -0.07 0.16 -0.04 3.20 3.27 2ddjA11 HIS 67 HD2 0.23 0.05 -0.05 -0.04 6.97 7.16 2ddjA11 HIS 67 HE1 0.17 -0.04 -0.02 -0.04 7.75 7.82 2ddjA11 HIS 68 H -0.72 0.37 0.42 -0.55 8.41 7.94 2ddjA11 HIS 68 HA -0.15 0.03 0.54 -0.75 4.63 4.29 2ddjA11 HIS 68 HB2 -0.20 0.07 0.18 -0.04 3.26 3.27 2ddjA11 HIS 68 HB3 -0.08 -0.12 0.27 -0.04 3.20 3.23 2ddjA11 HIS 68 HD2 0.02 0.00 0.05 -0.04 6.97 7.00 2ddjA11 HIS 68 HE1 -0.06 -0.00 0.04 -0.04 7.75 7.69 2ddjA11 HIS 69 H 0.04 0.24 0.31 -0.55 8.41 8.45 2ddjA11 HIS 69 HA -0.16 0.01 0.41 -0.75 4.63 4.15 2ddjA11 HIS 69 HB2 0.05 0.05 0.13 -0.04 3.26 3.46 2ddjA11 HIS 69 HB3 0.04 0.01 0.11 -0.04 3.20 3.31 2ddjA11 HIS 69 HD2 0.06 0.06 -0.12 -0.04 6.97 6.92 2ddjA11 HIS 69 HE1 0.10 0.01 0.03 -0.04 7.75 7.84 2ddjA11 HIS 70 H -0.89 0.08 0.03 -0.55 8.41 7.08 2ddjA11 HIS 70 HA -0.20 0.18 0.52 -0.75 4.63 4.38 2ddjA11 HIS 70 HB2 -0.17 0.04 -0.47 -0.04 3.26 2.62 2ddjA11 HIS 70 HB3 -0.21 -0.01 -0.01 -0.04 3.20 2.92 2ddjA11 HIS 70 HD2 -0.06 0.14 0.13 -0.04 6.97 7.13 2ddjA11 HIS 70 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69