============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 19 1.040 -0.418 2.922 6.501 -99.200 -91.000 TRP6 19 1.020 -2.579 2.019 6.211 -99.200 -91.000 TYR 37 0.840 3.394 -1.670 4.402 -99.200 -91.000 PHE 41 1.000 11.856 -3.661 4.990 -99.200 -91.000 HIS 44 0.900 7.218 -8.012 -0.805 -99.200 -91.000 TRP 47 1.040 -0.197 -9.157 0.877 -99.200 -91.000 TRP6 47 1.020 -1.786 -7.545 0.210 -99.200 -91.000 HIS 50 0.900 -2.961 -2.857 3.941 -99.200 -91.000 HIS 51 0.900 -5.625 -9.744 1.159 -99.200 -91.000 HIS 52 0.900 -5.338 -10.847 7.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj8A12 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.61 2dj8A12 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 2dj8A12 SER 2 H -0.00 0.06 0.10 -0.55 8.46 8.08 2dj8A12 SER 2 HA -0.00 0.12 0.73 -0.75 4.49 4.58 2dj8A12 SER 2 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2dj8A12 SER 2 HB3 -0.00 0.10 0.04 -0.04 3.93 4.03 2dj8A12 SER 3 H -0.00 0.10 0.18 -0.55 8.46 8.20 2dj8A12 SER 3 HA -0.00 0.21 0.81 -0.75 4.49 4.75 2dj8A12 SER 3 HB2 -0.00 0.00 0.08 -0.04 3.95 4.00 2dj8A12 SER 3 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.89 2dj8A12 GLY 4 H -0.00 0.09 0.02 -0.55 8.43 8.00 2dj8A12 GLY 4 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2dj8A12 GLY 4 HA3 -0.00 0.22 0.81 -0.51 4.01 4.53 2dj8A12 SER 5 H -0.00 0.17 0.16 -0.55 8.46 8.24 2dj8A12 SER 5 HA -0.00 0.20 0.97 -0.75 4.49 4.91 2dj8A12 SER 5 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.87 2dj8A12 SER 5 HB3 -0.00 0.01 0.08 -0.04 3.93 3.99 2dj8A12 SER 6 H -0.00 0.19 0.10 -0.55 8.46 8.20 2dj8A12 SER 6 HA -0.00 0.09 0.67 -0.75 4.49 4.50 2dj8A12 SER 6 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2dj8A12 SER 6 HB3 -0.00 0.01 0.21 -0.04 3.93 4.10 2dj8A12 GLY 7 H -0.00 0.28 0.12 -0.55 8.43 8.28 2dj8A12 GLY 7 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 2dj8A12 GLY 7 HA3 -0.00 0.09 0.34 -0.51 4.01 3.92 2dj8A12 ILE 8 H -0.00 0.21 0.11 -0.55 8.25 8.03 2dj8A12 ILE 8 HA -0.00 0.19 0.92 -0.75 4.18 4.53 2dj8A12 ILE 8 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 2dj8A12 ILE 8 HG12 -0.00 0.09 -0.04 -0.04 1.49 1.50 2dj8A12 ILE 8 HG13 -0.00 -0.15 -0.49 -0.04 1.21 0.53 2dj8A12 ILE 8 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2dj8A12 ILE 8 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 2dj8A12 ASN 9 H -0.00 0.28 0.09 -0.55 8.53 8.35 2dj8A12 ASN 9 HA -0.00 0.08 0.72 -0.75 4.76 4.81 2dj8A12 ASN 9 HB2 -0.00 -0.01 -0.29 -0.04 2.88 2.53 2dj8A12 ASN 9 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 2dj8A12 ASN 9 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.90 2dj8A12 ASN 9 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.62 2dj8A12 GLN 10 H -0.00 0.10 0.10 -0.55 8.47 8.12 2dj8A12 GLN 10 HA -0.00 0.25 0.99 -0.75 4.36 4.84 2dj8A12 GLN 10 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.05 2dj8A12 GLN 10 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 2dj8A12 GLN 10 HG2 0.00 0.00 -0.08 -0.04 2.40 2.28 2dj8A12 GLN 10 HG3 -0.00 0.04 0.07 -0.04 2.39 2.46 2dj8A12 GLN 10 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2dj8A12 GLN 10 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 2dj8A12 GLN 11 H 0.00 0.15 0.21 -0.55 8.47 8.28 2dj8A12 GLN 11 HA -0.00 0.17 0.81 -0.75 4.36 4.58 2dj8A12 GLN 11 HB2 0.00 0.04 -0.16 -0.04 2.15 1.98 2dj8A12 GLN 11 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 2dj8A12 GLN 11 HG2 0.00 0.02 0.07 -0.04 2.40 2.45 2dj8A12 GLN 11 HG3 0.00 -0.14 0.14 -0.04 2.39 2.35 2dj8A12 GLN 11 HE21 0.00 -0.19 0.17 -0.04 6.97 6.91 2dj8A12 GLN 11 HE22 -0.00 0.04 0.08 -0.04 7.69 7.77 2dj8A12 GLU 12 H 0.00 0.20 0.14 -0.55 8.60 8.40 2dj8A12 GLU 12 HA 0.00 0.22 0.89 -0.75 4.29 4.65 2dj8A12 GLU 12 HB2 0.00 -0.03 -0.09 -0.04 2.09 1.93 2dj8A12 GLU 12 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 2dj8A12 GLU 12 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2dj8A12 GLU 12 HG3 0.00 0.00 0.18 -0.04 2.34 2.49 2dj8A12 ASP 13 H 0.00 0.18 0.05 -0.55 8.40 8.09 2dj8A12 ASP 13 HA 0.01 0.12 0.41 -0.75 4.63 4.41 2dj8A12 ASP 13 HB2 0.00 0.22 -0.29 -0.04 2.71 2.61 2dj8A12 ASP 13 HB3 0.00 -0.08 -0.08 -0.04 2.70 2.51 2dj8A12 SER 14 H 0.01 0.20 0.06 -0.55 8.46 8.19 2dj8A12 SER 14 HA 0.01 0.25 0.90 -0.75 4.49 4.89 2dj8A12 SER 14 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 2dj8A12 SER 14 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2dj8A12 SER 15 H 0.01 0.16 -0.31 -0.55 8.46 7.78 2dj8A12 SER 15 HA 0.02 0.03 0.23 -0.75 4.49 4.02 2dj8A12 SER 15 HB2 0.03 0.07 -0.31 -0.04 3.95 3.70 2dj8A12 SER 15 HB3 0.06 0.02 0.23 -0.04 3.93 4.20 2dj8A12 GLU 16 H 0.02 -0.02 -0.38 -0.55 8.60 7.67 2dj8A12 GLU 16 HA 0.04 0.20 0.89 -0.75 4.29 4.67 2dj8A12 GLU 16 HB2 0.01 0.00 0.05 -0.04 2.09 2.12 2dj8A12 GLU 16 HB3 0.01 0.15 -0.06 -0.04 1.99 2.05 2dj8A12 GLU 16 HG2 0.01 -0.28 -0.02 -0.04 2.34 2.02 2dj8A12 GLU 16 HG3 0.02 0.04 0.19 -0.04 2.34 2.54 2dj8A12 SER 17 H 0.09 0.31 -0.12 -0.55 8.46 8.19 2dj8A12 SER 17 HA 0.04 -0.01 0.38 -0.75 4.49 4.14 2dj8A12 SER 17 HB2 0.04 0.27 -0.13 -0.04 3.95 4.08 2dj8A12 SER 17 HB3 0.03 0.11 -0.19 -0.04 3.93 3.83 2dj8A12 CYS 18 H 0.06 0.08 -0.68 -0.55 8.50 7.41 2dj8A12 CYS 18 HA 0.04 -0.02 -0.17 -0.75 4.58 3.67 2dj8A12 CYS 18 HB2 0.05 0.21 -0.07 -0.04 2.97 3.12 2dj8A12 CYS 18 HB3 0.08 -0.21 -0.01 -0.04 2.97 2.79 2dj8A12 TRP 19 H 0.11 0.46 0.17 -0.55 7.97 8.15 2dj8A12 TRP 19 HA -0.07 0.15 0.30 -0.75 4.62 4.25 2dj8A12 TRP 19 HB2 -0.39 -0.04 0.19 -0.04 3.23 2.94 2dj8A12 TRP 19 HB3 -0.08 0.06 0.01 -0.04 3.23 3.17 2dj8A12 TRP 19 HD1 -0.17 0.24 0.14 -0.04 7.22 7.39 2dj8A12 TRP 19 HE1 -0.11 0.15 0.13 -0.04 10.20 10.34 2dj8A12 TRP 19 HE3 -0.02 0.03 0.02 -0.04 7.59 7.57 2dj8A12 TRP 19 HZ2 -0.03 0.13 -0.08 -0.04 7.44 7.41 2dj8A12 TRP 19 HZ3 0.17 0.04 -0.01 -0.04 7.13 7.29 2dj8A12 TRP 19 HH2 0.07 0.03 -0.08 -0.04 7.19 7.16 2dj8A12 ASN 20 H 0.33 -0.04 -0.15 -0.55 8.53 8.12 2dj8A12 ASN 20 HA 0.21 0.14 0.37 -0.75 4.76 4.73 2dj8A12 ASN 20 HB2 0.34 0.05 0.11 -0.04 2.88 3.35 2dj8A12 ASN 20 HB3 0.21 -0.30 0.14 -0.04 2.79 2.80 2dj8A12 ASN 20 HD21 0.12 -0.18 -0.01 -0.04 7.03 6.92 2dj8A12 ASN 20 HD22 0.11 0.05 -0.06 -0.04 7.74 7.80 2dj8A12 CYS 21 H 0.14 -0.14 -0.08 -0.55 8.50 7.88 2dj8A12 CYS 21 HA 0.08 0.15 0.46 -0.75 4.58 4.53 2dj8A12 CYS 21 HB2 0.08 -0.22 0.19 -0.04 2.97 2.98 2dj8A12 CYS 21 HB3 0.08 0.06 0.08 -0.04 2.97 3.15 2dj8A12 GLY 22 H 0.08 -0.15 -0.07 -0.55 8.43 7.75 2dj8A12 GLY 22 HA2 0.05 0.24 0.10 -0.51 4.01 3.88 2dj8A12 GLY 22 HA3 0.03 0.26 0.77 -0.51 4.01 4.56 2dj8A12 ARG 23 H 0.05 0.06 -0.15 -0.55 8.46 7.86 2dj8A12 ARG 23 HA 0.03 0.12 0.35 -0.75 4.34 4.09 2dj8A12 ARG 23 HB2 0.05 -0.12 0.18 -0.04 1.90 1.97 2dj8A12 ARG 23 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 2dj8A12 ARG 23 HG2 0.03 0.06 0.03 -0.04 1.67 1.75 2dj8A12 ARG 23 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 2dj8A12 ARG 23 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 2dj8A12 ARG 23 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2dj8A12 LYS 24 H 0.04 0.09 0.08 -0.55 8.42 8.08 2dj8A12 LYS 24 HA 0.03 0.33 0.71 -0.75 4.32 4.64 2dj8A12 LYS 24 HB2 0.02 0.12 -0.17 -0.04 1.87 1.80 2dj8A12 LYS 24 HB3 0.03 -0.06 -0.06 -0.04 1.79 1.66 2dj8A12 LYS 24 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.22 2dj8A12 LYS 24 HG3 0.02 0.06 0.10 -0.04 1.46 1.60 2dj8A12 LYS 24 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 2dj8A12 LYS 24 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2dj8A12 LYS 24 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2dj8A12 LYS 24 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2dj8A12 ALA 25 H 0.02 0.40 -0.03 -0.55 8.40 8.24 2dj8A12 ALA 25 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 2dj8A12 ALA 25 HB3 -0.01 -0.05 -0.34 -0.04 1.41 0.96 2dj8A12 SER 26 H -0.02 0.13 0.46 -0.55 8.46 8.48 2dj8A12 SER 26 HA -0.01 0.24 0.87 -0.75 4.49 4.84 2dj8A12 SER 26 HB2 -0.02 -0.09 -0.11 -0.04 3.95 3.69 2dj8A12 SER 26 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.88 2dj8A12 GLU 27 H -0.04 0.17 0.15 -0.55 8.60 8.33 2dj8A12 GLU 27 HA -0.05 0.33 0.85 -0.75 4.29 4.66 2dj8A12 GLU 27 HB2 -0.09 -0.25 -0.08 -0.04 2.09 1.64 2dj8A12 GLU 27 HB3 -0.07 0.02 0.04 -0.04 1.99 1.94 2dj8A12 GLU 27 HG2 -0.06 0.02 -0.11 -0.04 2.34 2.16 2dj8A12 GLU 27 HG3 -0.09 -0.13 0.06 -0.04 2.34 2.14 2dj8A12 THR 28 H -0.07 0.23 0.12 -0.55 8.28 8.02 2dj8A12 THR 28 HA -0.18 0.14 0.69 -0.75 4.39 4.29 2dj8A12 THR 28 HB -0.08 0.01 -0.16 -0.04 4.32 4.04 2dj8A12 THR 28 HG23 -0.17 0.06 -0.36 -0.04 1.22 0.72 2dj8A12 CYS 29 H -0.26 0.86 0.21 -0.55 8.50 8.76 2dj8A12 CYS 29 HA -0.05 0.03 0.44 -0.75 4.58 4.24 2dj8A12 CYS 29 HB2 -0.15 0.17 0.19 -0.04 2.97 3.14 2dj8A12 CYS 29 HB3 -0.13 -0.21 0.32 -0.04 2.97 2.91 2dj8A12 SER 30 H -0.13 0.17 0.30 -0.55 8.46 8.26 2dj8A12 SER 30 HA -0.07 0.17 0.39 -0.75 4.49 4.23 2dj8A12 SER 30 HB2 -0.15 -0.06 0.14 -0.04 3.95 3.83 2dj8A12 SER 30 HB3 -0.09 0.05 0.15 -0.04 3.93 4.00 2dj8A12 GLY 31 H -0.07 -0.16 -0.74 -0.55 8.43 6.90 2dj8A12 GLY 31 HA2 -0.02 0.20 0.45 -0.51 4.01 4.13 2dj8A12 GLY 31 HA3 0.06 -0.02 0.23 -0.51 4.01 3.76 2dj8A12 CYS 32 H 0.09 -0.13 0.02 -0.55 8.50 7.93 2dj8A12 CYS 32 HA 0.06 0.32 0.88 -0.75 4.58 5.09 2dj8A12 CYS 32 HB2 0.09 0.13 0.05 -0.04 2.97 3.19 2dj8A12 CYS 32 HB3 0.14 -0.03 -0.03 -0.04 2.97 3.00 2dj8A12 ASN 33 H -0.01 0.14 0.18 -0.55 8.53 8.30 2dj8A12 ASN 33 HA -0.07 0.04 0.20 -0.75 4.76 4.18 2dj8A12 ASN 33 HB2 -0.02 -0.02 -0.25 -0.04 2.88 2.55 2dj8A12 ASN 33 HB3 -0.01 0.28 0.10 -0.04 2.79 3.13 2dj8A12 ASN 33 HD21 -0.01 0.06 0.08 -0.04 7.03 7.13 2dj8A12 ASN 33 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 2dj8A12 THR 34 H -0.10 -0.21 -0.11 -0.55 8.28 7.31 2dj8A12 THR 34 HA -0.02 0.31 0.88 -0.75 4.39 4.81 2dj8A12 THR 34 HB 0.02 -0.13 -0.01 -0.04 4.32 4.16 2dj8A12 THR 34 HG23 0.26 0.01 -0.07 -0.04 1.22 1.38 2dj8A12 ALA 35 H -0.48 -0.13 0.14 -0.55 8.40 7.38 2dj8A12 ALA 35 HA -2.88 0.20 0.67 -0.75 4.34 1.57 2dj8A12 ALA 35 HB3 -1.78 0.01 0.10 -0.04 1.41 -0.29 2dj8A12 ARG 36 H -1.55 0.25 0.24 -0.55 8.46 6.85 2dj8A12 ARG 36 HA -0.38 0.18 0.75 -0.75 4.34 4.14 2dj8A12 ARG 36 HB2 0.01 0.15 -0.09 -0.04 1.90 1.94 2dj8A12 ARG 36 HB3 -0.09 -0.03 -0.09 -0.04 1.80 1.54 2dj8A12 ARG 36 HG2 -0.07 0.11 -0.01 -0.04 1.67 1.65 2dj8A12 ARG 36 HG3 0.05 0.06 0.05 -0.04 1.67 1.79 2dj8A12 ARG 36 HD2 -0.16 -0.10 -0.21 -0.04 3.22 2.72 2dj8A12 ARG 36 HD3 -0.04 0.12 -0.11 -0.04 3.22 3.15 2dj8A12 TYR 37 H -0.13 0.73 0.16 -0.55 8.29 8.51 2dj8A12 TYR 37 HA -0.10 0.06 0.68 -0.75 4.56 4.45 2dj8A12 TYR 37 HB2 -0.22 -0.01 -0.32 -0.04 3.06 2.47 2dj8A12 TYR 37 HB3 -0.27 -0.08 -0.11 -0.04 2.98 2.48 2dj8A12 TYR 37 HD2 -0.16 -0.14 -0.13 -0.04 7.15 6.68 2dj8A12 TYR 37 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 2dj8A12 CYS 38 H 0.00 0.21 0.19 -0.55 8.50 8.35 2dj8A12 CYS 38 HA -0.01 -0.00 0.71 -0.75 4.58 4.52 2dj8A12 CYS 38 HB2 0.04 0.07 0.22 -0.04 2.97 3.26 2dj8A12 CYS 38 HB3 0.03 0.22 0.28 -0.04 2.97 3.46 2dj8A12 GLY 39 H -0.18 -0.02 -0.69 -0.55 8.43 6.99 2dj8A12 GLY 39 HA2 -0.12 0.10 0.31 -0.51 4.01 3.79 2dj8A12 GLY 39 HA3 -0.20 0.26 0.60 -0.51 4.01 4.16 2dj8A12 SER 40 H -0.15 0.30 0.11 -0.55 8.46 8.18 2dj8A12 SER 40 HA -0.36 0.04 0.34 -0.75 4.49 3.75 2dj8A12 SER 40 HB2 -0.16 0.04 0.09 -0.04 3.95 3.88 2dj8A12 SER 40 HB3 -0.40 0.07 0.06 -0.04 3.93 3.62 2dj8A12 PHE 41 H -0.09 0.11 -0.40 -0.55 8.34 7.40 2dj8A12 PHE 41 HA -0.15 0.09 0.37 -0.75 4.62 4.18 2dj8A12 PHE 41 HB2 -0.04 0.09 0.04 -0.04 3.15 3.21 2dj8A12 PHE 41 HB3 -0.07 0.01 0.06 -0.04 3.06 3.02 2dj8A12 PHE 41 HD2 -0.05 -0.00 -0.35 -0.04 7.28 6.84 2dj8A12 PHE 41 HE2 -0.02 0.07 -0.07 -0.04 7.38 7.33 2dj8A12 PHE 41 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 2dj8A12 CYS 42 H -1.55 0.34 -0.17 -0.55 8.50 6.58 2dj8A12 CYS 42 HA -0.28 0.13 0.43 -0.75 4.58 4.11 2dj8A12 CYS 42 HB2 -1.39 0.03 0.07 -0.04 2.97 1.64 2dj8A12 CYS 42 HB3 -0.57 -0.14 0.04 -0.04 2.97 2.26 2dj8A12 GLN 43 H -0.64 0.33 -0.45 -0.55 8.47 7.17 2dj8A12 GLN 43 HA -1.77 0.10 0.42 -0.75 4.36 2.36 2dj8A12 GLN 43 HB2 -0.23 -0.11 -0.14 -0.04 2.15 1.63 2dj8A12 GLN 43 HB3 -0.44 0.15 0.15 -0.04 2.02 1.84 2dj8A12 GLN 43 HG2 -0.06 0.05 -0.35 -0.04 2.40 2.01 2dj8A12 GLN 43 HG3 0.13 -0.03 -0.11 -0.04 2.39 2.35 2dj8A12 GLN 43 HE21 -0.23 0.02 0.01 -0.04 6.97 6.73 2dj8A12 GLN 43 HE22 -0.20 -0.06 0.10 -0.04 7.69 7.49 2dj8A12 HIS 44 H -0.44 0.70 0.11 -0.55 8.41 8.24 2dj8A12 HIS 44 HA 0.02 0.02 0.42 -0.75 4.63 4.33 2dj8A12 HIS 44 HB2 0.00 0.07 0.15 -0.04 3.26 3.44 2dj8A12 HIS 44 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 2dj8A12 HIS 44 HD2 -0.20 -0.06 -0.02 -0.04 6.97 6.64 2dj8A12 HIS 44 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 2dj8A12 LYS 45 H 0.03 0.44 -0.16 -0.55 8.42 8.18 2dj8A12 LYS 45 HA 0.10 0.09 0.46 -0.75 4.32 4.21 2dj8A12 LYS 45 HB2 0.08 0.02 0.04 -0.04 1.87 1.97 2dj8A12 LYS 45 HB3 0.11 0.00 0.10 -0.04 1.79 1.96 2dj8A12 LYS 45 HG2 0.19 -0.05 0.00 -0.04 1.46 1.56 2dj8A12 LYS 45 HG3 -0.06 -0.09 0.07 -0.04 1.46 1.35 2dj8A12 LYS 45 HD2 -0.03 -0.04 0.08 -0.04 1.69 1.65 2dj8A12 LYS 45 HD3 0.02 0.06 -0.45 -0.04 1.68 1.27 2dj8A12 LYS 45 HE2 0.09 0.02 -0.07 -0.04 2.99 2.99 2dj8A12 LYS 45 HE3 0.09 0.02 -0.05 -0.04 2.99 3.01 2dj8A12 ASP 46 H -0.12 0.17 -0.60 -0.55 8.40 7.30 2dj8A12 ASP 46 HA 0.08 0.18 0.79 -0.75 4.63 4.92 2dj8A12 ASP 46 HB2 -0.10 0.09 0.14 -0.04 2.71 2.80 2dj8A12 ASP 46 HB3 -0.24 -0.06 0.15 -0.04 2.70 2.51 2dj8A12 TRP 47 H 0.21 0.28 -0.50 -0.55 7.97 7.41 2dj8A12 TRP 47 HA 0.13 -0.00 0.71 -0.75 4.62 4.70 2dj8A12 TRP 47 HB2 0.03 -0.02 0.03 -0.04 3.23 3.23 2dj8A12 TRP 47 HB3 0.02 0.21 0.30 -0.04 3.23 3.72 2dj8A12 TRP 47 HD1 -0.04 0.05 0.01 -0.04 7.22 7.20 2dj8A12 TRP 47 HE1 -0.17 0.07 -0.03 -0.04 10.20 10.03 2dj8A12 TRP 47 HE3 0.24 -0.01 0.06 -0.04 7.59 7.84 2dj8A12 TRP 47 HZ2 -0.41 0.14 0.04 -0.04 7.44 7.16 2dj8A12 TRP 47 HZ3 0.22 -0.11 -0.05 -0.04 7.13 7.15 2dj8A12 TRP 47 HH2 0.06 0.04 -0.17 -0.04 7.19 7.08 2dj8A12 GLU 48 H 0.11 0.31 0.08 -0.55 8.60 8.56 2dj8A12 GLU 48 HA -0.51 0.07 0.30 -0.75 4.29 3.40 2dj8A12 GLU 48 HB2 -0.07 0.05 0.07 -0.04 2.09 2.10 2dj8A12 GLU 48 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 2dj8A12 GLU 48 HG2 0.03 -0.03 0.00 -0.04 2.34 2.31 2dj8A12 GLU 48 HG3 -0.01 0.05 -0.21 -0.04 2.34 2.12 2dj8A12 LYS 49 H -0.11 -0.11 -1.24 -0.55 8.42 6.41 2dj8A12 LYS 49 HA -0.15 0.20 0.72 -0.75 4.32 4.33 2dj8A12 LYS 49 HB2 0.08 0.00 -0.02 -0.04 1.87 1.89 2dj8A12 LYS 49 HB3 0.09 0.03 -0.02 -0.04 1.79 1.85 2dj8A12 LYS 49 HG2 0.02 -0.10 -0.18 -0.04 1.46 1.16 2dj8A12 LYS 49 HG3 0.07 0.03 -0.01 -0.04 1.46 1.51 2dj8A12 LYS 49 HD2 0.13 0.05 -0.02 -0.04 1.69 1.80 2dj8A12 LYS 49 HD3 0.08 -0.01 -0.07 -0.04 1.68 1.64 2dj8A12 LYS 49 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.00 2dj8A12 LYS 49 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2dj8A12 HIS 50 H 0.05 0.25 -0.00 -0.55 8.41 8.16 2dj8A12 HIS 50 HA 0.07 0.10 0.53 -0.75 4.63 4.57 2dj8A12 HIS 50 HB2 0.23 0.02 0.20 -0.04 3.26 3.67 2dj8A12 HIS 50 HB3 0.19 0.04 0.40 -0.04 3.20 3.79 2dj8A12 HIS 50 HD2 0.52 -0.04 -0.03 -0.04 6.97 7.38 2dj8A12 HIS 50 HE1 -0.10 0.04 -0.03 -0.04 7.75 7.61 2dj8A12 HIS 51 H -0.62 0.63 0.15 -0.55 8.41 8.02 2dj8A12 HIS 51 HA -0.81 -0.11 0.28 -0.75 4.63 3.24 2dj8A12 HIS 51 HB2 -4.11 -0.17 0.00 -0.04 3.26 -1.05 2dj8A12 HIS 51 HB3 -1.60 0.08 -0.11 -0.04 3.20 1.53 2dj8A12 HIS 51 HD2 -0.39 -0.03 -0.12 -0.04 6.97 6.39 2dj8A12 HIS 51 HE1 0.03 0.03 0.19 -0.04 7.75 7.95 2dj8A12 HIS 52 H -0.52 0.10 -1.36 -0.55 8.41 6.09 2dj8A12 HIS 52 HA -0.41 0.03 0.31 -0.75 4.63 3.80 2dj8A12 HIS 52 HB2 -0.14 0.30 0.08 -0.04 3.26 3.47 2dj8A12 HIS 52 HB3 -0.14 -0.09 0.13 -0.04 3.20 3.06 2dj8A12 HIS 52 HD2 -0.06 -0.08 0.16 -0.04 6.97 6.96 2dj8A12 HIS 52 HE1 -0.07 -0.11 0.04 -0.04 7.75 7.56 2dj8A12 ILE 53 H -0.34 0.31 -0.56 -0.55 8.25 7.12 2dj8A12 ILE 53 HA -0.08 0.17 0.93 -0.75 4.18 4.44 2dj8A12 ILE 53 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 2dj8A12 ILE 53 HG12 -0.49 0.18 0.06 -0.04 1.49 1.20 2dj8A12 ILE 53 HG13 -0.09 -0.06 -0.36 -0.04 1.21 0.66 2dj8A12 ILE 53 HG23 0.03 -0.04 -0.17 -0.04 0.93 0.71 2dj8A12 ILE 53 HD13 0.38 -0.04 -0.02 -0.04 0.88 1.16 2dj8A12 CYS 54 H -0.36 0.03 0.03 -0.55 8.50 7.64 2dj8A12 CYS 54 HA -0.01 0.20 0.85 -0.75 4.58 4.87 2dj8A12 CYS 54 HB2 0.11 -0.07 0.04 -0.04 2.97 3.01 2dj8A12 CYS 54 HB3 -0.07 -0.01 -0.05 -0.04 2.97 2.79 2dj8A12 SER 55 H 0.10 0.06 0.10 -0.55 8.46 8.18 2dj8A12 SER 55 HA 0.16 0.17 0.51 -0.75 4.49 4.58 2dj8A12 SER 55 HB2 0.08 -0.01 0.14 -0.04 3.95 4.11 2dj8A12 SER 55 HB3 0.12 -0.00 0.19 -0.04 3.93 4.20 2dj8A12 GLY 56 H 0.21 0.08 0.02 -0.55 8.43 8.20 2dj8A12 GLY 56 HA2 0.39 -0.23 0.28 -0.51 4.01 3.94 2dj8A12 GLY 56 HA3 0.42 0.26 0.90 -0.51 4.01 5.08 2dj8A12 PRO 57 HA -0.02 0.25 0.46 -0.51 4.44 4.63 2dj8A12 PRO 57 HB2 -0.09 -0.08 0.12 -0.04 2.28 2.18 2dj8A12 PRO 57 HB3 -0.11 0.21 -0.00 -0.04 2.02 2.08 2dj8A12 PRO 57 HG2 -0.20 -0.14 0.00 -0.04 2.03 1.66 2dj8A12 PRO 57 HG3 -0.33 0.01 -0.02 -0.04 2.03 1.65 2dj8A12 PRO 57 HD2 -0.22 0.17 0.19 -0.04 3.68 3.78 2dj8A12 PRO 57 HD3 -0.30 -0.05 0.10 -0.04 3.65 3.36 2dj8A12 SER 58 H -0.04 0.16 0.08 -0.55 8.46 8.11 2dj8A12 SER 58 HA -0.00 0.27 0.76 -0.75 4.49 4.76 2dj8A12 SER 58 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2dj8A12 SER 58 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.00 2dj8A12 SER 59 H -0.05 0.04 -0.54 -0.55 8.46 7.36 2dj8A12 SER 59 HA -0.03 0.28 0.92 -0.75 4.49 4.90 2dj8A12 SER 59 HB2 -0.11 -0.12 0.03 -0.04 3.95 3.71 2dj8A12 SER 59 HB3 -0.08 0.05 -0.06 -0.04 3.93 3.80 2dj8A12 GLY 60 H -0.06 0.01 -0.06 -0.55 8.43 7.77 2dj8A12 GLY 60 HA2 -0.00 0.17 0.34 -0.51 4.01 4.01 2dj8A12 GLY 60 HA3 0.03 0.02 0.16 -0.51 4.01 3.71