============================================================================= 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 -13.563 -3.108 -2.622 -99.200 -91.000 TRP 22 1.040 5.981 18.003 -5.643 -99.200 -91.000 TRP6 22 1.020 3.647 17.476 -5.901 -99.200 -91.000 TRP 26 1.040 8.762 3.298 0.631 -99.200 -91.000 TRP6 26 1.020 9.998 1.851 -0.819 -99.200 -91.000 TYR 28 0.840 0.333 -4.423 -4.767 -99.200 -91.000 HIS 36 0.900 5.514 2.685 -7.514 -99.200 -91.000 PHE 38 1.000 2.628 7.365 -3.117 -99.200 -91.000 TYR 40 0.840 1.236 11.781 1.545 -99.200 -91.000 PHE 50 1.000 1.140 0.511 2.955 -99.200 -91.000 HIS 51 0.900 3.097 5.285 6.991 -99.200 -91.000 HIS 65 0.900 -1.739 -8.228 3.876 -99.200 -91.000 HIS 66 0.900 -6.431 -14.459 5.886 -99.200 -91.000 HIS 67 0.900 -9.875 -7.092 2.610 -99.200 -91.000 HIS 68 0.900 -9.524 -17.243 0.504 -99.200 -91.000 HIS 69 0.900 -16.507 -11.994 3.788 -99.200 -91.000 HIS 70 0.900 -16.655 -19.983 0.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA2 GLU 1 HA 0.04 0.00 0.21 -0.75 4.29 3.78 2ddjA2 GLU 1 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 2ddjA2 GLU 1 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2ddjA2 GLU 1 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2ddjA2 GLU 1 HG3 -0.01 0.00 0.07 -0.04 2.34 2.35 2ddjA2 ALA 2 H 0.04 0.39 0.16 -0.55 8.40 8.45 2ddjA2 ALA 2 HA 0.05 0.07 0.42 -0.75 4.34 4.13 2ddjA2 ALA 2 HB3 0.09 0.01 -0.01 -0.04 1.41 1.47 2ddjA2 GLU 3 H 0.05 0.14 0.07 -0.55 8.60 8.31 2ddjA2 GLU 3 HA 0.04 0.08 0.18 -0.75 4.29 3.84 2ddjA2 GLU 3 HB2 0.05 -0.22 0.21 -0.04 2.09 2.09 2ddjA2 GLU 3 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 2ddjA2 GLU 3 HG2 0.05 -0.01 0.11 -0.04 2.34 2.45 2ddjA2 GLU 3 HG3 0.03 0.04 0.06 -0.04 2.34 2.44 2ddjA2 ALA 4 H 0.07 -0.07 0.12 -0.55 8.40 7.98 2ddjA2 ALA 4 HA 0.09 0.28 0.85 -0.75 4.34 4.80 2ddjA2 ALA 4 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2ddjA2 GLU 5 H 0.12 -0.12 0.05 -0.55 8.60 8.10 2ddjA2 GLU 5 HA 0.22 0.09 0.31 -0.75 4.29 4.16 2ddjA2 GLU 5 HB2 0.15 -0.08 0.11 -0.04 2.09 2.22 2ddjA2 GLU 5 HB3 0.20 0.07 0.00 -0.04 1.99 2.22 2ddjA2 GLU 5 HG2 0.13 -0.09 0.08 -0.04 2.34 2.42 2ddjA2 GLU 5 HG3 0.13 0.02 0.04 -0.04 2.34 2.49 2ddjA2 PHE 6 H 0.20 0.08 -0.21 -0.55 8.34 7.85 2ddjA2 PHE 6 HA -0.06 0.19 0.85 -0.75 4.62 4.84 2ddjA2 PHE 6 HB2 0.04 -0.00 -0.12 -0.04 3.15 3.03 2ddjA2 PHE 6 HB3 0.02 -0.02 0.10 -0.04 3.06 3.11 2ddjA2 PHE 6 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 2ddjA2 PHE 6 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.31 2ddjA2 PHE 6 HZ -0.01 0.04 -0.03 -0.04 7.32 7.28 2ddjA2 THR 7 H -0.54 0.33 -0.25 -0.55 8.28 7.27 2ddjA2 THR 7 HA -0.32 0.00 0.31 -0.75 4.39 3.63 2ddjA2 THR 7 HB -0.01 0.14 -0.17 -0.04 4.32 4.24 2ddjA2 THR 7 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2ddjA2 ASP 8 H -0.37 0.32 0.05 -0.55 8.40 7.86 2ddjA2 ASP 8 HA -0.05 0.17 0.54 -0.75 4.63 4.53 2ddjA2 ASP 8 HB2 -0.62 0.11 -0.03 -0.04 2.71 2.12 2ddjA2 ASP 8 HB3 -0.24 -0.07 0.09 -0.04 2.70 2.45 2ddjA2 ALA 9 H 0.06 0.25 0.10 -0.55 8.40 8.26 2ddjA2 ALA 9 HA 0.03 0.05 0.41 -0.75 4.34 4.08 2ddjA2 ALA 9 HB3 0.24 0.03 -0.01 -0.04 1.41 1.64 2ddjA2 CYS 10 H -0.05 0.05 -0.22 -0.55 8.50 7.73 2ddjA2 CYS 10 HA -0.19 0.07 0.23 -0.75 4.58 3.93 2ddjA2 CYS 10 HB2 -0.36 0.20 0.02 -0.04 2.97 2.79 2ddjA2 CYS 10 HB3 -0.17 -0.05 0.01 -0.04 2.97 2.73 2ddjA2 VAL 11 H -0.07 0.19 -0.54 -0.55 8.24 7.27 2ddjA2 VAL 11 HA 0.04 0.11 0.64 -0.75 4.13 4.17 2ddjA2 VAL 11 HB -0.24 0.02 0.07 -0.04 2.12 1.93 2ddjA2 VAL 11 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2ddjA2 VAL 11 HG23 -0.07 -0.02 -0.07 -0.04 0.95 0.74 2ddjA2 LEU 12 H 0.02 0.43 -0.21 -0.55 8.37 8.07 2ddjA2 LEU 12 HA 0.01 0.14 0.74 -0.75 4.35 4.49 2ddjA2 LEU 12 HB2 -0.04 -0.04 -0.01 -0.04 1.64 1.52 2ddjA2 LEU 12 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.69 2ddjA2 LEU 12 HG -0.01 0.33 -0.10 -0.04 1.64 1.82 2ddjA2 LEU 12 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 2ddjA2 LEU 12 HD23 -0.02 -0.05 0.00 -0.04 0.89 0.78 2ddjA2 PRO 13 HA -0.03 0.14 0.49 -0.51 4.44 4.53 2ddjA2 PRO 13 HB2 -0.03 0.09 -0.05 -0.04 2.28 2.25 2ddjA2 PRO 13 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2ddjA2 PRO 13 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 2ddjA2 PRO 13 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2ddjA2 PRO 13 HD2 0.01 0.02 0.19 -0.04 3.68 3.87 2ddjA2 PRO 13 HD3 0.03 0.19 0.25 -0.04 3.65 4.08 2ddjA2 ALA 14 H -0.16 0.09 0.14 -0.55 8.40 7.93 2ddjA2 ALA 14 HA -0.35 0.26 0.58 -0.75 4.34 4.07 2ddjA2 ALA 14 HB3 -0.98 0.01 0.04 -0.04 1.41 0.43 2ddjA2 VAL 15 H -0.03 0.30 0.20 -0.55 8.24 8.16 2ddjA2 VAL 15 HA 0.09 0.10 0.84 -0.75 4.13 4.41 2ddjA2 VAL 15 HB 0.11 -0.17 0.19 -0.04 2.12 2.21 2ddjA2 VAL 15 HG13 0.12 0.02 -0.00 -0.04 0.97 1.07 2ddjA2 VAL 15 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 2ddjA2 GLN 16 H 0.22 0.13 0.20 -0.55 8.47 8.47 2ddjA2 GLN 16 HA 0.58 0.09 0.67 -0.75 4.36 4.94 2ddjA2 GLN 16 HB2 0.22 0.03 0.11 -0.04 2.15 2.47 2ddjA2 GLN 16 HB3 0.30 0.04 0.10 -0.04 2.02 2.42 2ddjA2 GLN 16 HG2 0.48 0.10 -0.03 -0.04 2.40 2.90 2ddjA2 GLN 16 HG3 0.20 -0.01 0.04 -0.04 2.39 2.58 2ddjA2 GLN 16 HE21 0.11 0.53 0.12 -0.04 6.97 7.70 2ddjA2 GLN 16 HE22 -0.07 -0.11 0.01 -0.04 7.69 7.48 2ddjA2 GLY 17 H 0.19 -0.10 0.03 -0.55 8.43 8.01 2ddjA2 GLY 17 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 2ddjA2 GLY 17 HA3 0.07 0.13 0.52 -0.51 4.01 4.22 2ddjA2 PRO 18 HA 0.05 0.13 0.38 -0.51 4.44 4.49 2ddjA2 PRO 18 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2ddjA2 PRO 18 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2ddjA2 PRO 18 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 2ddjA2 PRO 18 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2ddjA2 PRO 18 HD2 0.02 0.08 0.16 -0.04 3.68 3.89 2ddjA2 PRO 18 HD3 0.05 0.12 0.13 -0.04 3.65 3.90 2ddjA2 CYS 19 H -0.05 0.02 -0.40 -0.55 8.50 7.52 2ddjA2 CYS 19 HA -0.14 0.05 0.39 -0.75 4.58 4.13 2ddjA2 CYS 19 HB2 -0.24 0.08 0.15 -0.04 2.97 2.92 2ddjA2 CYS 19 HB3 -0.30 -0.22 0.28 -0.04 2.97 2.70 2ddjA2 ARG 20 H -0.41 0.04 0.20 -0.55 8.46 7.74 2ddjA2 ARG 20 HA -1.27 0.21 0.54 -0.75 4.34 3.07 2ddjA2 ARG 20 HB2 -0.25 -0.05 0.03 -0.04 1.90 1.59 2ddjA2 ARG 20 HB3 -0.29 -0.02 0.15 -0.04 1.80 1.59 2ddjA2 ARG 20 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 2ddjA2 ARG 20 HG3 0.01 0.23 0.07 -0.04 1.67 1.94 2ddjA2 ARG 20 HD2 -0.05 -0.07 -0.03 -0.04 3.22 3.03 2ddjA2 ARG 20 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2ddjA2 GLY 21 H -0.74 0.07 0.17 -0.55 8.43 7.38 2ddjA2 GLY 21 HA2 -0.65 0.14 0.76 -0.51 4.01 3.75 2ddjA2 GLY 21 HA3 -0.41 0.02 0.30 -0.51 4.01 3.40 2ddjA2 TRP 22 H -0.15 0.17 0.06 -0.55 7.97 7.50 2ddjA2 TRP 22 HA -0.07 0.40 0.91 -0.75 4.62 5.10 2ddjA2 TRP 22 HB2 -0.03 -0.04 0.10 -0.04 3.23 3.21 2ddjA2 TRP 22 HB3 -0.04 -0.01 -0.05 -0.04 3.23 3.10 2ddjA2 TRP 22 HD1 -0.02 -0.05 -0.03 -0.04 7.22 7.07 2ddjA2 TRP 22 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 2ddjA2 TRP 22 HE3 -0.05 0.17 -0.24 -0.04 7.59 7.43 2ddjA2 TRP 22 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.34 2ddjA2 TRP 22 HZ3 -0.02 0.04 -0.27 -0.04 7.13 6.84 2ddjA2 TRP 22 HH2 -0.01 0.07 -0.03 -0.04 7.19 7.18 2ddjA2 GLU 23 H 0.14 0.84 0.21 -0.55 8.60 9.24 2ddjA2 GLU 23 HA 0.06 0.13 0.70 -0.75 4.29 4.44 2ddjA2 GLU 23 HB2 -0.01 -0.02 -0.20 -0.04 2.09 1.82 2ddjA2 GLU 23 HB3 -0.03 -0.09 -0.22 -0.04 1.99 1.62 2ddjA2 GLU 23 HG2 0.19 -0.07 -0.11 -0.04 2.34 2.31 2ddjA2 GLU 23 HG3 0.25 0.09 -0.29 -0.04 2.34 2.36 2ddjA2 PRO 24 HA -0.14 0.22 0.66 -0.51 4.44 4.67 2ddjA2 PRO 24 HB2 -0.09 0.02 -0.00 -0.04 2.28 2.17 2ddjA2 PRO 24 HB3 -0.06 -0.00 0.08 -0.04 2.02 1.99 2ddjA2 PRO 24 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 2ddjA2 PRO 24 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2ddjA2 PRO 24 HD2 0.05 0.06 0.25 -0.04 3.68 4.00 2ddjA2 PRO 24 HD3 0.04 0.17 0.15 -0.04 3.65 3.97 2ddjA2 ARG 25 H -0.41 0.59 0.43 -0.55 8.46 8.51 2ddjA2 ARG 25 HA 0.02 0.17 0.66 -0.75 4.34 4.43 2ddjA2 ARG 25 HB2 -0.99 -0.01 -0.03 -0.04 1.90 0.83 2ddjA2 ARG 25 HB3 -0.14 -0.02 0.16 -0.04 1.80 1.76 2ddjA2 ARG 25 HG2 -0.04 0.01 -0.52 -0.04 1.67 1.08 2ddjA2 ARG 25 HG3 -0.79 -0.04 -0.10 -0.04 1.67 0.70 2ddjA2 ARG 25 HD2 -0.03 0.00 -0.15 -0.04 3.22 3.00 2ddjA2 ARG 25 HD3 0.09 0.08 0.15 -0.04 3.22 3.51 2ddjA2 TRP 26 H 0.31 0.56 0.27 -0.55 7.97 8.56 2ddjA2 TRP 26 HA 0.18 0.24 0.76 -0.75 4.62 5.05 2ddjA2 TRP 26 HB2 0.13 -0.13 -0.16 -0.04 3.23 3.03 2ddjA2 TRP 26 HB3 0.10 0.01 -0.18 -0.04 3.23 3.12 2ddjA2 TRP 26 HD1 0.04 0.10 -0.56 -0.04 7.22 6.76 2ddjA2 TRP 26 HE1 0.04 0.05 -0.19 -0.04 10.20 10.05 2ddjA2 TRP 26 HE3 0.03 0.04 -0.30 -0.04 7.59 7.32 2ddjA2 TRP 26 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.39 2ddjA2 TRP 26 HZ3 0.05 0.14 -0.11 -0.04 7.13 7.16 2ddjA2 TRP 26 HH2 0.04 0.03 -0.02 -0.04 7.19 7.19 2ddjA2 ALA 27 H 0.10 0.70 0.23 -0.55 8.40 8.87 2ddjA2 ALA 27 HA 0.33 -0.00 0.42 -0.75 4.34 4.34 2ddjA2 ALA 27 HB3 -0.43 0.08 -0.02 -0.04 1.41 1.00 2ddjA2 TYR 28 H 0.25 0.13 0.05 -0.55 8.29 8.17 2ddjA2 TYR 28 HA -0.01 0.06 0.46 -0.75 4.56 4.32 2ddjA2 TYR 28 HB2 -0.04 0.05 -0.06 -0.04 3.06 2.96 2ddjA2 TYR 28 HB3 0.02 0.06 -0.04 -0.04 2.98 2.97 2ddjA2 TYR 28 HD2 -0.03 0.16 -0.29 -0.04 7.15 6.95 2ddjA2 TYR 28 HE2 -0.02 0.12 -0.36 -0.04 6.85 6.55 2ddjA2 SER 29 H -0.69 0.55 0.08 -0.55 8.46 7.86 2ddjA2 SER 29 HA -0.22 0.21 0.76 -0.75 4.49 4.48 2ddjA2 SER 29 HB2 -0.01 0.22 0.20 -0.04 3.95 4.32 2ddjA2 SER 29 HB3 -0.06 -0.14 0.01 -0.04 3.93 3.69 2ddjA2 PRO 30 HA -0.10 0.10 0.49 -0.51 4.44 4.42 2ddjA2 PRO 30 HB2 0.06 0.02 0.02 -0.04 2.28 2.34 2ddjA2 PRO 30 HB3 0.23 0.13 0.10 -0.04 2.02 2.44 2ddjA2 PRO 30 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 2ddjA2 PRO 30 HG3 0.09 0.17 0.02 -0.04 2.03 2.26 2ddjA2 PRO 30 HD2 -0.08 0.09 0.16 -0.04 3.68 3.81 2ddjA2 PRO 30 HD3 0.05 0.33 -0.07 -0.04 3.65 3.92 2ddjA2 LEU 31 H -0.08 0.18 -0.11 -0.55 8.37 7.81 2ddjA2 LEU 31 HA -0.03 0.10 0.39 -0.75 4.35 4.06 2ddjA2 LEU 31 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 2ddjA2 LEU 31 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 2ddjA2 LEU 31 HG -0.02 -0.03 0.02 -0.04 1.64 1.56 2ddjA2 LEU 31 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 2ddjA2 LEU 31 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2ddjA2 LEU 32 H -0.14 0.17 -0.66 -0.55 8.37 7.18 2ddjA2 LEU 32 HA -0.05 0.14 0.68 -0.75 4.35 4.37 2ddjA2 LEU 32 HB2 -0.07 0.06 0.05 -0.04 1.64 1.64 2ddjA2 LEU 32 HB3 -0.04 0.01 0.04 -0.04 1.64 1.61 2ddjA2 LEU 32 HG -0.08 -0.05 -0.31 -0.04 1.64 1.16 2ddjA2 LEU 32 HD13 -0.18 -0.00 -0.06 -0.04 0.93 0.64 2ddjA2 LEU 32 HD23 -0.07 0.01 0.02 -0.04 0.89 0.80 2ddjA2 GLN 33 H -0.12 0.07 -0.20 -0.55 8.47 7.67 2ddjA2 GLN 33 HA -0.00 -0.04 0.39 -0.75 4.36 3.96 2ddjA2 GLN 33 HB2 0.02 0.04 -0.02 -0.04 2.15 2.14 2ddjA2 GLN 33 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2ddjA2 GLN 33 HG2 0.10 -0.01 0.10 -0.04 2.40 2.56 2ddjA2 GLN 33 HG3 0.05 -0.04 0.06 -0.04 2.39 2.42 2ddjA2 GLN 33 HE21 0.05 -0.00 0.09 -0.04 6.97 7.07 2ddjA2 GLN 33 HE22 0.07 -0.02 0.10 -0.04 7.69 7.80 2ddjA2 GLN 34 H -0.33 0.42 -0.14 -0.55 8.47 7.87 2ddjA2 GLN 34 HA 0.20 0.10 0.49 -0.75 4.36 4.41 2ddjA2 GLN 34 HB2 0.04 0.15 -0.39 -0.04 2.15 1.91 2ddjA2 GLN 34 HB3 0.04 -0.00 -0.11 -0.04 2.02 1.91 2ddjA2 GLN 34 HG2 0.08 0.04 0.20 -0.04 2.40 2.68 2ddjA2 GLN 34 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 2ddjA2 GLN 34 HE21 0.07 0.08 0.14 -0.04 6.97 7.22 2ddjA2 GLN 34 HE22 0.11 0.01 0.08 -0.04 7.69 7.86 2ddjA2 CYS 35 H 0.14 0.17 0.16 -0.55 8.50 8.42 2ddjA2 CYS 35 HA 0.05 0.18 0.78 -0.75 4.58 4.83 2ddjA2 CYS 35 HB2 0.16 -0.02 -0.02 -0.04 2.97 3.05 2ddjA2 CYS 35 HB3 0.34 -0.05 -0.25 -0.04 2.97 2.97 2ddjA2 HIS 36 H -0.08 0.61 0.31 -0.55 8.41 8.71 2ddjA2 HIS 36 HA 0.12 0.10 0.74 -0.75 4.63 4.83 2ddjA2 HIS 36 HB2 -0.06 0.02 0.11 -0.04 3.26 3.29 2ddjA2 HIS 36 HB3 0.01 0.02 -0.23 -0.04 3.20 2.96 2ddjA2 HIS 36 HD2 -0.08 0.02 -0.06 -0.04 6.97 6.81 2ddjA2 HIS 36 HE1 -0.06 -0.07 -0.06 -0.04 7.75 7.52 2ddjA2 PRO 37 HA -0.91 0.19 0.72 -0.51 4.44 3.94 2ddjA2 PRO 37 HB2 -0.35 -0.01 -0.04 -0.04 2.28 1.85 2ddjA2 PRO 37 HB3 -0.77 0.04 0.09 -0.04 2.02 1.34 2ddjA2 PRO 37 HG2 -0.46 0.02 0.06 -0.04 2.03 1.61 2ddjA2 PRO 37 HG3 -2.01 -0.01 0.03 -0.04 2.03 0.00 2ddjA2 PRO 37 HD2 -0.19 0.11 0.22 -0.04 3.68 3.78 2ddjA2 PRO 37 HD3 -0.48 0.10 0.19 -0.04 3.65 3.42 2ddjA2 PHE 38 H -0.22 0.60 0.37 -0.55 8.34 8.54 2ddjA2 PHE 38 HA -0.05 0.08 0.50 -0.75 4.62 4.40 2ddjA2 PHE 38 HB2 0.01 -0.03 0.05 -0.04 3.15 3.13 2ddjA2 PHE 38 HB3 -0.08 0.11 -0.33 -0.04 3.06 2.73 2ddjA2 PHE 38 HD2 -0.05 0.05 -0.40 -0.04 7.28 6.84 2ddjA2 PHE 38 HE2 0.03 0.05 -0.50 -0.04 7.38 6.92 2ddjA2 PHE 38 HZ -0.09 0.12 -0.04 -0.04 7.32 7.27 2ddjA2 VAL 39 H 0.11 0.18 0.09 -0.55 8.24 8.07 2ddjA2 VAL 39 HA -0.09 0.08 0.66 -0.75 4.13 4.04 2ddjA2 VAL 39 HB -0.16 -0.02 0.14 -0.04 2.12 2.05 2ddjA2 VAL 39 HG13 -0.29 0.01 -0.12 -0.04 0.97 0.52 2ddjA2 VAL 39 HG23 -0.15 -0.01 -0.08 -0.04 0.95 0.67 2ddjA2 TYR 40 H -0.02 0.54 0.32 -0.55 8.29 8.58 2ddjA2 TYR 40 HA 0.08 0.14 0.82 -0.75 4.56 4.85 2ddjA2 TYR 40 HB2 -0.54 0.04 -0.00 -0.04 3.06 2.51 2ddjA2 TYR 40 HB3 -0.39 0.14 0.07 -0.04 2.98 2.75 2ddjA2 TYR 40 HD2 0.04 0.11 -0.08 -0.04 7.15 7.18 2ddjA2 TYR 40 HE2 0.04 0.07 -0.19 -0.04 6.85 6.74 2ddjA2 GLY 41 H -0.69 0.55 0.25 -0.55 8.43 8.00 2ddjA2 GLY 41 HA2 -0.21 0.32 0.85 -0.51 4.01 4.46 2ddjA2 GLY 41 HA3 -0.24 -0.01 0.30 -0.51 4.01 3.55 2ddjA2 GLY 42 H -2.06 0.18 0.00 -0.55 8.43 6.00 2ddjA2 GLY 42 HA2 -0.13 0.03 0.31 -0.51 4.01 3.72 2ddjA2 GLY 42 HA3 -0.20 0.06 0.33 -0.51 4.01 3.69 2ddjA2 CYS 43 H -0.29 0.19 -0.69 -0.55 8.50 7.17 2ddjA2 CYS 43 HA -0.02 0.10 0.53 -0.75 4.58 4.44 2ddjA2 CYS 43 HB2 -0.03 -0.11 0.18 -0.04 2.97 2.97 2ddjA2 CYS 43 HB3 -0.07 0.03 0.10 -0.04 2.97 2.99 2ddjA2 GLU 44 H 0.03 0.05 0.11 -0.55 8.60 8.24 2ddjA2 GLU 44 HA 0.08 0.04 0.36 -0.75 4.29 4.02 2ddjA2 GLU 44 HB2 0.05 -0.05 0.06 -0.04 2.09 2.11 2ddjA2 GLU 44 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 2ddjA2 GLU 44 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 2ddjA2 GLU 44 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2ddjA2 GLY 45 H 0.11 0.31 0.22 -0.55 8.43 8.52 2ddjA2 GLY 45 HA2 0.15 -0.03 0.44 -0.51 4.01 4.06 2ddjA2 GLY 45 HA3 0.20 0.16 0.24 -0.51 4.01 4.11 2ddjA2 ASN 46 H 0.06 0.10 0.08 -0.55 8.53 8.22 2ddjA2 ASN 46 HA 0.02 0.19 0.60 -0.75 4.76 4.81 2ddjA2 ASN 46 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 2ddjA2 ASN 46 HB3 0.00 -0.12 0.16 -0.04 2.79 2.79 2ddjA2 ASN 46 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 2ddjA2 ASN 46 HD22 0.03 0.04 -0.00 -0.04 7.74 7.77 2ddjA2 GLY 47 H -0.02 0.15 0.12 -0.55 8.43 8.14 2ddjA2 GLY 47 HA2 -0.08 0.11 0.25 -0.51 4.01 3.77 2ddjA2 GLY 47 HA3 -0.04 0.01 0.30 -0.51 4.01 3.77 2ddjA2 ASN 48 H -0.07 0.08 -0.31 -0.55 8.53 7.68 2ddjA2 ASN 48 HA -0.15 0.05 0.72 -0.75 4.76 4.63 2ddjA2 ASN 48 HB2 0.04 0.02 0.16 -0.04 2.88 3.06 2ddjA2 ASN 48 HB3 -0.04 0.17 0.01 -0.04 2.79 2.89 2ddjA2 ASN 48 HD21 0.04 0.67 0.12 -0.04 7.03 7.82 2ddjA2 ASN 48 HD22 0.09 0.24 0.15 -0.04 7.74 8.17 2ddjA2 ASN 49 H -0.71 0.56 -0.32 -0.55 8.53 7.51 2ddjA2 ASN 49 HA -0.02 0.13 0.59 -0.75 4.76 4.72 2ddjA2 ASN 49 HB2 -0.11 0.02 -0.08 -0.04 2.88 2.66 2ddjA2 ASN 49 HB3 -0.20 0.04 0.05 -0.04 2.79 2.64 2ddjA2 ASN 49 HD21 -0.42 0.13 0.02 -0.04 7.03 6.72 2ddjA2 ASN 49 HD22 -2.18 -0.07 -0.06 -0.04 7.74 5.39 2ddjA2 PHE 50 H 0.05 0.77 0.29 -0.55 8.34 8.90 2ddjA2 PHE 50 HA -0.66 0.16 0.86 -0.75 4.62 4.24 2ddjA2 PHE 50 HB2 0.10 0.08 -0.04 -0.04 3.15 3.25 2ddjA2 PHE 50 HB3 -0.12 -0.18 0.04 -0.04 3.06 2.76 2ddjA2 PHE 50 HD2 -0.05 -0.05 -0.13 -0.04 7.28 7.01 2ddjA2 PHE 50 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.29 2ddjA2 PHE 50 HZ -0.01 -0.07 0.02 -0.04 7.32 7.22 2ddjA2 HIS 51 H -0.42 0.10 0.21 -0.55 8.41 7.76 2ddjA2 HIS 51 HA 0.15 0.24 0.60 -0.75 4.63 4.86 2ddjA2 HIS 51 HB2 0.08 -0.07 0.08 -0.04 3.26 3.32 2ddjA2 HIS 51 HB3 0.07 0.05 0.13 -0.04 3.20 3.40 2ddjA2 HIS 51 HD2 -0.00 0.08 -0.25 -0.04 6.97 6.75 2ddjA2 HIS 51 HE1 -0.06 0.05 0.08 -0.04 7.75 7.77 2ddjA2 SER 52 H -0.00 0.05 -0.02 -0.55 8.46 7.94 2ddjA2 SER 52 HA -0.29 0.25 0.63 -0.75 4.49 4.32 2ddjA2 SER 52 HB2 -0.23 -0.13 0.07 -0.04 3.95 3.62 2ddjA2 SER 52 HB3 -0.05 0.25 -0.15 -0.04 3.93 3.94 2ddjA2 ARG 53 H -0.88 0.20 0.10 -0.55 8.46 7.33 2ddjA2 ARG 53 HA -1.56 0.16 0.45 -0.75 4.34 2.64 2ddjA2 ARG 53 HB2 -1.62 0.09 0.08 -0.04 1.90 0.40 2ddjA2 ARG 53 HB3 -0.60 -0.06 0.14 -0.04 1.80 1.23 2ddjA2 ARG 53 HG2 -0.32 0.05 -0.02 -0.04 1.67 1.34 2ddjA2 ARG 53 HG3 -0.34 -0.00 -0.21 -0.04 1.67 1.07 2ddjA2 ARG 53 HD2 -0.35 -0.06 -0.01 -0.04 3.22 2.76 2ddjA2 ARG 53 HD3 -0.33 0.05 -0.03 -0.04 3.22 2.86 2ddjA2 GLU 54 H -0.37 0.08 -0.05 -0.55 8.60 7.71 2ddjA2 GLU 54 HA -0.18 0.14 0.31 -0.75 4.29 3.80 2ddjA2 GLU 54 HB2 -0.14 0.10 0.09 -0.04 2.09 2.09 2ddjA2 GLU 54 HB3 -0.17 -0.08 0.08 -0.04 1.99 1.78 2ddjA2 GLU 54 HG2 -0.09 0.06 -0.16 -0.04 2.34 2.11 2ddjA2 GLU 54 HG3 -0.07 0.07 -0.02 -0.04 2.34 2.29 2ddjA2 SER 55 H -0.16 0.07 -0.17 -0.55 8.46 7.66 2ddjA2 SER 55 HA -0.13 0.10 0.19 -0.75 4.49 3.89 2ddjA2 SER 55 HB2 0.18 0.11 0.05 -0.04 3.95 4.25 2ddjA2 SER 55 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 2ddjA2 CYS 56 H -0.34 0.25 -0.48 -0.55 8.50 7.37 2ddjA2 CYS 56 HA -1.48 0.02 0.39 -0.75 4.58 2.75 2ddjA2 CYS 56 HB2 0.00 0.06 0.01 -0.04 2.97 3.00 2ddjA2 CYS 56 HB3 -0.11 0.15 0.00 -0.04 2.97 2.97 2ddjA2 GLU 57 H -0.27 0.55 -0.09 -0.55 8.60 8.23 2ddjA2 GLU 57 HA -0.11 0.18 0.20 -0.75 4.29 3.80 2ddjA2 GLU 57 HB2 -0.16 0.03 0.05 -0.04 2.09 1.96 2ddjA2 GLU 57 HB3 -0.10 -0.02 -0.11 -0.04 1.99 1.71 2ddjA2 GLU 57 HG2 -0.11 -0.02 -0.02 -0.04 2.34 2.15 2ddjA2 GLU 57 HG3 -0.17 -0.11 -0.17 -0.04 2.34 1.84 2ddjA2 ASP 58 H -0.23 0.43 -0.28 -0.55 8.40 7.77 2ddjA2 ASP 58 HA -0.10 -0.03 0.35 -0.75 4.63 4.10 2ddjA2 ASP 58 HB2 -0.06 -0.07 0.03 -0.04 2.71 2.57 2ddjA2 ASP 58 HB3 -0.13 0.11 0.09 -0.04 2.70 2.74 2ddjA2 ALA 59 H -0.49 0.38 -0.21 -0.55 8.40 7.53 2ddjA2 ALA 59 HA -0.40 -0.09 0.33 -0.75 4.34 3.43 2ddjA2 ALA 59 HB3 -0.47 -0.01 0.10 -0.04 1.41 0.99 2ddjA2 CYS 60 H -0.36 0.63 -0.17 -0.55 8.50 8.06 2ddjA2 CYS 60 HA -0.35 -0.18 0.35 -0.75 4.58 3.65 2ddjA2 CYS 60 HB2 -1.38 -0.10 -0.18 -0.04 2.97 1.26 2ddjA2 CYS 60 HB3 -0.66 0.04 -0.10 -0.04 2.97 2.21 2ddjA2 PRO 61 HA -0.15 0.02 0.37 -0.51 4.44 4.17 2ddjA2 PRO 61 HB2 0.02 -0.00 0.14 -0.04 2.28 2.39 2ddjA2 PRO 61 HB3 0.11 0.07 0.09 -0.04 2.02 2.25 2ddjA2 PRO 61 HG2 0.03 -0.04 0.25 -0.04 2.03 2.22 2ddjA2 PRO 61 HG3 0.10 0.22 0.27 -0.04 2.03 2.57 2ddjA2 PRO 61 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 2ddjA2 PRO 61 HD3 0.17 -0.01 0.44 -0.04 3.65 4.20 2ddjA2 VAL 62 H -0.16 0.18 0.12 -0.55 8.24 7.83 2ddjA2 VAL 62 HA -0.03 0.11 0.71 -0.75 4.13 4.17 2ddjA2 VAL 62 HB -0.11 0.30 0.07 -0.04 2.12 2.34 2ddjA2 VAL 62 HG13 0.01 -0.00 0.06 -0.04 0.97 0.99 2ddjA2 VAL 62 HG23 -0.06 -0.04 -0.36 -0.04 0.95 0.45 2ddjA2 VAL 63 H 0.03 0.07 0.11 -0.55 8.24 7.91 2ddjA2 VAL 63 HA 0.05 0.01 0.39 -0.75 4.13 3.82 2ddjA2 VAL 63 HB 0.06 0.04 0.01 -0.04 2.12 2.19 2ddjA2 VAL 63 HG13 0.06 0.02 0.03 -0.04 0.97 1.03 2ddjA2 VAL 63 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 2ddjA2 ASP 64 H 0.09 0.06 0.15 -0.55 8.40 8.15 2ddjA2 ASP 64 HA 0.10 0.04 0.26 -0.75 4.63 4.28 2ddjA2 ASP 64 HB2 0.05 0.04 0.11 -0.04 2.71 2.86 2ddjA2 ASP 64 HB3 0.13 -0.02 0.16 -0.04 2.70 2.93 2ddjA2 HIS 65 H 0.22 0.19 0.15 -0.55 8.41 8.43 2ddjA2 HIS 65 HA 0.07 0.11 0.82 -0.75 4.63 4.88 2ddjA2 HIS 65 HB2 -0.00 0.01 0.29 -0.04 3.26 3.52 2ddjA2 HIS 65 HB3 0.06 -0.08 0.18 -0.04 3.20 3.32 2ddjA2 HIS 65 HD2 0.01 -0.16 0.08 -0.04 6.97 6.86 2ddjA2 HIS 65 HE1 -0.05 -0.12 -0.04 -0.04 7.75 7.50 2ddjA2 HIS 66 H 0.18 0.42 0.18 -0.55 8.41 8.64 2ddjA2 HIS 66 HA -0.02 -0.01 0.11 -0.75 4.63 3.95 2ddjA2 HIS 66 HB2 -0.18 0.01 0.14 -0.04 3.26 3.19 2ddjA2 HIS 66 HB3 -0.18 0.02 0.15 -0.04 3.20 3.15 2ddjA2 HIS 66 HD2 -0.13 0.01 0.03 -0.04 6.97 6.84 2ddjA2 HIS 66 HE1 -0.01 -0.05 0.04 -0.04 7.75 7.69 2ddjA2 HIS 67 H 0.04 0.84 0.57 -0.55 8.41 9.31 2ddjA2 HIS 67 HA 0.01 0.15 0.51 -0.75 4.63 4.55 2ddjA2 HIS 67 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 2ddjA2 HIS 67 HB3 0.05 -0.03 0.19 -0.04 3.20 3.37 2ddjA2 HIS 67 HD2 0.04 0.16 0.18 -0.04 6.97 7.30 2ddjA2 HIS 67 HE1 -0.02 0.04 0.13 -0.04 7.75 7.86 2ddjA2 HIS 68 H 0.05 0.03 -0.80 -0.55 8.41 7.15 2ddjA2 HIS 68 HA 0.04 0.04 0.46 -0.75 4.63 4.41 2ddjA2 HIS 68 HB2 -0.07 0.01 0.01 -0.04 3.26 3.17 2ddjA2 HIS 68 HB3 -0.23 0.02 0.00 -0.04 3.20 2.95 2ddjA2 HIS 68 HD2 -0.19 -0.01 -0.00 -0.04 6.97 6.72 2ddjA2 HIS 68 HE1 0.05 0.20 -0.02 -0.04 7.75 7.94 2ddjA2 HIS 69 H 0.23 0.64 0.08 -0.55 8.41 8.81 2ddjA2 HIS 69 HA -0.01 0.10 0.22 -0.75 4.63 4.19 2ddjA2 HIS 69 HB2 0.10 0.16 0.13 -0.04 3.26 3.62 2ddjA2 HIS 69 HB3 0.10 -0.06 -0.02 -0.04 3.20 3.17 2ddjA2 HIS 69 HD2 0.11 0.04 0.04 -0.04 6.97 7.12 2ddjA2 HIS 69 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71 2ddjA2 HIS 70 H 0.26 -0.04 -0.55 -0.55 8.41 7.53 2ddjA2 HIS 70 HA 0.01 0.15 0.16 -0.75 4.63 4.19 2ddjA2 HIS 70 HB2 0.05 0.09 -0.07 -0.04 3.26 3.29 2ddjA2 HIS 70 HB3 0.07 -0.02 -0.02 -0.04 3.20 3.18 2ddjA2 HIS 70 HD2 0.01 -0.00 0.00 -0.04 6.97 6.94 2ddjA2 HIS 70 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73