============================================================================= 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 2.861 6.629 -99.200 -91.000 TRP6 19 1.020 -2.534 1.894 6.242 -99.200 -91.000 TYR 37 0.840 3.412 -1.605 4.367 -99.200 -91.000 PHE 41 1.000 12.293 -8.227 3.826 -99.200 -91.000 HIS 44 0.900 7.201 -8.379 -0.943 -99.200 -91.000 TRP 47 1.040 -0.151 -9.006 0.769 -99.200 -91.000 TRP6 47 1.020 -1.767 -7.403 0.147 -99.200 -91.000 HIS 50 0.900 -2.933 -2.943 3.925 -99.200 -91.000 HIS 51 0.900 -5.843 -9.791 1.130 -99.200 -91.000 HIS 52 0.900 -5.351 -10.891 7.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj8A14 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 2dj8A14 GLY 1 HA3 0.00 -0.02 0.19 -0.51 4.01 3.67 2dj8A14 SER 2 H 0.00 0.13 0.01 -0.55 8.46 8.06 2dj8A14 SER 2 HA 0.00 0.21 0.91 -0.75 4.49 4.85 2dj8A14 SER 2 HB2 0.00 -0.03 0.18 -0.04 3.95 4.05 2dj8A14 SER 2 HB3 0.00 -0.00 0.13 -0.04 3.93 4.01 2dj8A14 SER 3 H 0.00 0.26 -0.05 -0.55 8.46 8.12 2dj8A14 SER 3 HA 0.00 0.18 0.86 -0.75 4.49 4.78 2dj8A14 SER 3 HB2 0.00 -0.00 0.11 -0.04 3.95 4.01 2dj8A14 SER 3 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 2dj8A14 GLY 4 H 0.00 0.24 0.21 -0.55 8.43 8.34 2dj8A14 GLY 4 HA2 0.00 0.11 0.46 -0.51 4.01 4.07 2dj8A14 GLY 4 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 2dj8A14 SER 5 H 0.00 0.26 0.15 -0.55 8.46 8.32 2dj8A14 SER 5 HA 0.00 0.05 0.51 -0.75 4.49 4.30 2dj8A14 SER 5 HB2 0.00 0.09 -0.35 -0.04 3.95 3.65 2dj8A14 SER 5 HB3 0.00 -0.02 -0.09 -0.04 3.93 3.78 2dj8A14 SER 6 H 0.00 0.22 0.18 -0.55 8.46 8.31 2dj8A14 SER 6 HA 0.00 0.20 0.95 -0.75 4.49 4.88 2dj8A14 SER 6 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 2dj8A14 SER 6 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 2dj8A14 GLY 7 H 0.00 0.19 0.09 -0.55 8.43 8.16 2dj8A14 GLY 7 HA2 0.00 0.19 0.89 -0.51 4.01 4.59 2dj8A14 GLY 7 HA3 0.00 0.03 0.35 -0.51 4.01 3.87 2dj8A14 ILE 8 H 0.00 0.29 0.06 -0.55 8.25 8.06 2dj8A14 ILE 8 HA 0.00 0.17 0.98 -0.75 4.18 4.57 2dj8A14 ILE 8 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 2dj8A14 ILE 8 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 2dj8A14 ILE 8 HG13 0.00 -0.17 -0.52 -0.04 1.21 0.48 2dj8A14 ILE 8 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 2dj8A14 ILE 8 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2dj8A14 ASN 9 H 0.00 0.19 0.17 -0.55 8.53 8.35 2dj8A14 ASN 9 HA 0.00 0.22 0.94 -0.75 4.76 5.16 2dj8A14 ASN 9 HB2 0.00 0.00 -0.02 -0.04 2.88 2.83 2dj8A14 ASN 9 HB3 0.00 -0.00 0.05 -0.04 2.79 2.80 2dj8A14 ASN 9 HD21 0.00 0.01 -0.06 -0.04 7.03 6.93 2dj8A14 ASN 9 HD22 0.00 0.02 -0.14 -0.04 7.74 7.58 2dj8A14 GLN 10 H 0.00 0.24 0.14 -0.55 8.47 8.30 2dj8A14 GLN 10 HA 0.00 0.12 0.73 -0.75 4.36 4.45 2dj8A14 GLN 10 HB2 0.00 0.01 -0.28 -0.04 2.15 1.84 2dj8A14 GLN 10 HB3 0.00 -0.00 -0.00 -0.04 2.02 1.98 2dj8A14 GLN 10 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.29 2dj8A14 GLN 10 HG3 0.00 0.05 0.04 -0.04 2.39 2.44 2dj8A14 GLN 10 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2dj8A14 GLN 10 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2dj8A14 GLN 11 H 0.00 0.25 0.11 -0.55 8.47 8.29 2dj8A14 GLN 11 HA 0.00 0.15 0.85 -0.75 4.36 4.60 2dj8A14 GLN 11 HB2 0.00 0.03 -0.15 -0.04 2.15 1.99 2dj8A14 GLN 11 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 2dj8A14 GLN 11 HG2 0.00 0.00 -0.08 -0.04 2.40 2.28 2dj8A14 GLN 11 HG3 0.00 -0.01 -0.28 -0.04 2.39 2.06 2dj8A14 GLN 11 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2dj8A14 GLN 11 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2dj8A14 GLU 12 H 0.00 0.23 0.06 -0.55 8.60 8.35 2dj8A14 GLU 12 HA 0.01 0.16 0.89 -0.75 4.29 4.60 2dj8A14 GLU 12 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 2dj8A14 GLU 12 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2dj8A14 GLU 12 HG2 0.00 -0.13 -0.65 -0.04 2.34 1.52 2dj8A14 GLU 12 HG3 0.00 0.01 -0.10 -0.04 2.34 2.21 2dj8A14 ASP 13 H 0.01 0.30 0.12 -0.55 8.40 8.28 2dj8A14 ASP 13 HA 0.01 0.09 0.52 -0.75 4.63 4.49 2dj8A14 ASP 13 HB2 0.01 0.14 -0.10 -0.04 2.71 2.72 2dj8A14 ASP 13 HB3 0.01 -0.04 -0.14 -0.04 2.70 2.49 2dj8A14 SER 14 H 0.01 0.20 0.13 -0.55 8.46 8.26 2dj8A14 SER 14 HA 0.02 0.16 1.01 -0.75 4.49 4.93 2dj8A14 SER 14 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.89 2dj8A14 SER 14 HB3 0.02 -0.01 0.11 -0.04 3.93 4.00 2dj8A14 SER 15 H 0.02 0.15 0.15 -0.55 8.46 8.24 2dj8A14 SER 15 HA 0.02 0.18 0.80 -0.75 4.49 4.73 2dj8A14 SER 15 HB2 0.01 0.01 -0.02 -0.04 3.95 3.92 2dj8A14 SER 15 HB3 0.02 0.01 0.00 -0.04 3.93 3.93 2dj8A14 GLU 16 H 0.03 0.20 0.07 -0.55 8.60 8.35 2dj8A14 GLU 16 HA 0.07 0.15 0.78 -0.75 4.29 4.53 2dj8A14 GLU 16 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 2dj8A14 GLU 16 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 2dj8A14 GLU 16 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 2dj8A14 GLU 16 HG3 0.04 0.12 -0.01 -0.04 2.34 2.45 2dj8A14 SER 17 H 0.11 0.25 0.03 -0.55 8.46 8.30 2dj8A14 SER 17 HA 0.06 0.06 0.74 -0.75 4.49 4.60 2dj8A14 SER 17 HB2 0.06 -0.04 -0.07 -0.04 3.95 3.86 2dj8A14 SER 17 HB3 0.06 0.26 -0.13 -0.04 3.93 4.08 2dj8A14 CYS 18 H 0.08 0.10 -0.58 -0.55 8.50 7.56 2dj8A14 CYS 18 HA 0.07 0.06 -0.13 -0.75 4.58 3.83 2dj8A14 CYS 18 HB2 0.11 0.22 0.02 -0.04 2.97 3.28 2dj8A14 CYS 18 HB3 0.11 -0.25 0.07 -0.04 2.97 2.85 2dj8A14 TRP 19 H 0.13 0.60 0.26 -0.55 7.97 8.42 2dj8A14 TRP 19 HA -0.03 0.13 0.31 -0.75 4.62 4.27 2dj8A14 TRP 19 HB2 -0.28 -0.05 0.16 -0.04 3.23 3.02 2dj8A14 TRP 19 HB3 -0.03 0.06 0.02 -0.04 3.23 3.23 2dj8A14 TRP 19 HD1 -0.13 0.23 0.13 -0.04 7.22 7.41 2dj8A14 TRP 19 HE1 -0.08 0.11 0.13 -0.04 10.20 10.32 2dj8A14 TRP 19 HE3 0.01 0.04 0.02 -0.04 7.59 7.62 2dj8A14 TRP 19 HZ2 -0.01 0.10 -0.10 -0.04 7.44 7.39 2dj8A14 TRP 19 HZ3 0.22 0.05 -0.01 -0.04 7.13 7.34 2dj8A14 TRP 19 HH2 0.09 0.03 -0.08 -0.04 7.19 7.19 2dj8A14 ASN 20 H 0.37 -0.06 -0.19 -0.55 8.53 8.11 2dj8A14 ASN 20 HA 0.22 0.16 0.42 -0.75 4.76 4.81 2dj8A14 ASN 20 HB2 0.35 0.06 0.12 -0.04 2.88 3.37 2dj8A14 ASN 20 HB3 0.24 -0.30 0.17 -0.04 2.79 2.86 2dj8A14 ASN 20 HD21 0.09 0.01 -0.04 -0.04 7.03 7.06 2dj8A14 ASN 20 HD22 0.16 0.04 0.02 -0.04 7.74 7.92 2dj8A14 CYS 21 H 0.16 -0.13 -0.03 -0.55 8.50 7.95 2dj8A14 CYS 21 HA 0.07 0.16 0.47 -0.75 4.58 4.52 2dj8A14 CYS 21 HB2 0.07 -0.21 0.21 -0.04 2.97 3.00 2dj8A14 CYS 21 HB3 0.05 0.06 0.09 -0.04 2.97 3.13 2dj8A14 GLY 22 H 0.09 -0.14 -0.03 -0.55 8.43 7.81 2dj8A14 GLY 22 HA2 0.07 0.22 0.14 -0.51 4.01 3.93 2dj8A14 GLY 22 HA3 0.04 0.27 0.79 -0.51 4.01 4.60 2dj8A14 ARG 23 H 0.04 0.06 -0.16 -0.55 8.46 7.85 2dj8A14 ARG 23 HA 0.02 0.12 0.35 -0.75 4.34 4.08 2dj8A14 ARG 23 HB2 0.03 -0.14 0.19 -0.04 1.90 1.94 2dj8A14 ARG 23 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 2dj8A14 ARG 23 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 2dj8A14 ARG 23 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 2dj8A14 ARG 23 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2dj8A14 ARG 23 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2dj8A14 LYS 24 H 0.04 0.08 0.08 -0.55 8.42 8.07 2dj8A14 LYS 24 HA 0.04 0.30 0.72 -0.75 4.32 4.62 2dj8A14 LYS 24 HB2 0.02 0.13 -0.14 -0.04 1.87 1.85 2dj8A14 LYS 24 HB3 0.02 -0.07 -0.05 -0.04 1.79 1.65 2dj8A14 LYS 24 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.25 2dj8A14 LYS 24 HG3 0.02 0.09 0.18 -0.04 1.46 1.71 2dj8A14 LYS 24 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 2dj8A14 LYS 24 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2dj8A14 LYS 24 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.83 2dj8A14 LYS 24 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2dj8A14 ALA 25 H 0.03 0.48 0.13 -0.55 8.40 8.49 2dj8A14 ALA 25 HA 0.05 -0.07 0.38 -0.75 4.34 3.95 2dj8A14 ALA 25 HB3 0.02 -0.02 -0.49 -0.04 1.41 0.87 2dj8A14 SER 26 H 0.04 0.13 0.43 -0.55 8.46 8.51 2dj8A14 SER 26 HA 0.01 0.24 0.91 -0.75 4.49 4.89 2dj8A14 SER 26 HB2 0.01 0.01 -0.02 -0.04 3.95 3.92 2dj8A14 SER 26 HB3 0.01 -0.08 -0.10 -0.04 3.93 3.72 2dj8A14 GLU 27 H 0.03 0.32 0.16 -0.55 8.60 8.57 2dj8A14 GLU 27 HA -0.01 0.30 0.81 -0.75 4.29 4.64 2dj8A14 GLU 27 HB2 0.04 -0.20 -0.22 -0.04 2.09 1.66 2dj8A14 GLU 27 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 2dj8A14 GLU 27 HG2 -0.01 0.04 -0.17 -0.04 2.34 2.16 2dj8A14 GLU 27 HG3 -0.03 -0.20 -0.00 -0.04 2.34 2.07 2dj8A14 THR 28 H -0.02 0.22 0.08 -0.55 8.28 8.01 2dj8A14 THR 28 HA -0.14 0.17 0.64 -0.75 4.39 4.31 2dj8A14 THR 28 HB -0.06 0.00 -0.16 -0.04 4.32 4.07 2dj8A14 THR 28 HG23 -0.14 0.02 -0.33 -0.04 1.22 0.73 2dj8A14 CYS 29 H -0.22 0.78 0.18 -0.55 8.50 8.69 2dj8A14 CYS 29 HA -0.01 0.03 0.38 -0.75 4.58 4.23 2dj8A14 CYS 29 HB2 -0.13 0.16 0.16 -0.04 2.97 3.12 2dj8A14 CYS 29 HB3 -0.12 -0.22 0.27 -0.04 2.97 2.87 2dj8A14 SER 30 H -0.18 0.15 0.19 -0.55 8.46 8.07 2dj8A14 SER 30 HA -0.09 0.18 0.53 -0.75 4.49 4.35 2dj8A14 SER 30 HB2 -0.25 -0.02 0.19 -0.04 3.95 3.84 2dj8A14 SER 30 HB3 -0.13 0.05 0.24 -0.04 3.93 4.05 2dj8A14 GLY 31 H -0.04 0.00 -0.89 -0.55 8.43 6.95 2dj8A14 GLY 31 HA2 -0.02 0.28 0.74 -0.51 4.01 4.50 2dj8A14 GLY 31 HA3 0.07 -0.00 0.20 -0.51 4.01 3.77 2dj8A14 CYS 32 H 0.09 -0.15 0.12 -0.55 8.50 8.01 2dj8A14 CYS 32 HA 0.07 0.33 0.88 -0.75 4.58 5.10 2dj8A14 CYS 32 HB2 0.10 0.12 0.08 -0.04 2.97 3.24 2dj8A14 CYS 32 HB3 0.15 -0.00 -0.06 -0.04 2.97 3.02 2dj8A14 ASN 33 H 0.00 0.00 0.18 -0.55 8.53 8.16 2dj8A14 ASN 33 HA -0.06 0.08 0.24 -0.75 4.76 4.27 2dj8A14 ASN 33 HB2 -0.02 -0.02 -0.15 -0.04 2.88 2.65 2dj8A14 ASN 33 HB3 -0.00 0.23 -0.07 -0.04 2.79 2.91 2dj8A14 ASN 33 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 2dj8A14 ASN 33 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2dj8A14 THR 34 H -0.08 -0.22 -0.22 -0.55 8.28 7.21 2dj8A14 THR 34 HA -0.01 0.30 0.88 -0.75 4.39 4.81 2dj8A14 THR 34 HB 0.05 -0.13 -0.02 -0.04 4.32 4.18 2dj8A14 THR 34 HG23 0.28 0.01 -0.07 -0.04 1.22 1.39 2dj8A14 ALA 35 H -0.44 -0.12 0.11 -0.55 8.40 7.40 2dj8A14 ALA 35 HA -2.85 0.17 0.58 -0.75 4.34 1.48 2dj8A14 ALA 35 HB3 -1.65 0.01 0.09 -0.04 1.41 -0.18 2dj8A14 ARG 36 H -1.46 0.25 0.25 -0.55 8.46 6.95 2dj8A14 ARG 36 HA -0.34 0.20 0.66 -0.75 4.34 4.10 2dj8A14 ARG 36 HB2 0.02 0.26 -0.08 -0.04 1.90 2.06 2dj8A14 ARG 36 HB3 -0.06 -0.02 -0.22 -0.04 1.80 1.46 2dj8A14 ARG 36 HG2 -0.03 0.13 0.05 -0.04 1.67 1.78 2dj8A14 ARG 36 HG3 0.07 -0.06 -0.01 -0.04 1.67 1.63 2dj8A14 ARG 36 HD2 -0.05 0.03 -0.14 -0.04 3.22 3.02 2dj8A14 ARG 36 HD3 -0.15 -0.09 -0.33 -0.04 3.22 2.62 2dj8A14 TYR 37 H -0.07 0.68 0.07 -0.55 8.29 8.41 2dj8A14 TYR 37 HA -0.00 0.06 0.76 -0.75 4.56 4.63 2dj8A14 TYR 37 HB2 -0.08 -0.00 -0.29 -0.04 3.06 2.65 2dj8A14 TYR 37 HB3 -0.02 -0.07 -0.08 -0.04 2.98 2.77 2dj8A14 TYR 37 HD2 -0.05 -0.13 -0.13 -0.04 7.15 6.80 2dj8A14 TYR 37 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 2dj8A14 CYS 38 H 0.18 0.19 0.21 -0.55 8.50 8.54 2dj8A14 CYS 38 HA 0.05 -0.01 0.64 -0.75 4.58 4.52 2dj8A14 CYS 38 HB2 0.04 0.07 0.19 -0.04 2.97 3.23 2dj8A14 CYS 38 HB3 0.07 0.23 0.28 -0.04 2.97 3.51 2dj8A14 GLY 39 H 0.10 0.03 -0.53 -0.55 8.43 7.48 2dj8A14 GLY 39 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 2dj8A14 GLY 39 HA3 0.02 0.16 0.41 -0.51 4.01 4.09 2dj8A14 SER 40 H -0.04 0.31 0.12 -0.55 8.46 8.30 2dj8A14 SER 40 HA -0.13 0.07 0.34 -0.75 4.49 4.01 2dj8A14 SER 40 HB2 -0.34 0.08 0.05 -0.04 3.95 3.70 2dj8A14 SER 40 HB3 -0.11 0.09 0.14 -0.04 3.93 4.00 2dj8A14 PHE 41 H -0.01 0.10 -0.33 -0.55 8.34 7.55 2dj8A14 PHE 41 HA -0.31 0.13 0.41 -0.75 4.62 4.10 2dj8A14 PHE 41 HB2 -0.12 0.03 0.07 -0.04 3.15 3.09 2dj8A14 PHE 41 HB3 -0.09 -0.01 -0.01 -0.04 3.06 2.91 2dj8A14 PHE 41 HD2 -0.06 -0.04 -0.13 -0.04 7.28 7.02 2dj8A14 PHE 41 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 2dj8A14 PHE 41 HZ 0.00 0.05 -0.02 -0.04 7.32 7.32 2dj8A14 CYS 42 H 0.04 0.12 -0.20 -0.55 8.50 7.91 2dj8A14 CYS 42 HA 0.01 0.12 0.35 -0.75 4.58 4.31 2dj8A14 CYS 42 HB2 0.01 0.02 0.09 -0.04 2.97 3.05 2dj8A14 CYS 42 HB3 -0.03 -0.07 0.05 -0.04 2.97 2.88 2dj8A14 GLN 43 H -0.26 0.24 -0.79 -0.55 8.47 7.11 2dj8A14 GLN 43 HA -1.42 0.11 0.49 -0.75 4.36 2.78 2dj8A14 GLN 43 HB2 -0.13 -0.09 -0.13 -0.04 2.15 1.76 2dj8A14 GLN 43 HB3 -0.15 0.23 0.13 -0.04 2.02 2.19 2dj8A14 GLN 43 HG2 0.03 0.04 -0.34 -0.04 2.40 2.09 2dj8A14 GLN 43 HG3 0.20 -0.04 -0.11 -0.04 2.39 2.40 2dj8A14 GLN 43 HE21 -0.43 0.07 -0.04 -0.04 6.97 6.53 2dj8A14 GLN 43 HE22 -0.26 0.02 0.07 -0.04 7.69 7.48 2dj8A14 HIS 44 H -0.11 0.56 0.14 -0.55 8.41 8.45 2dj8A14 HIS 44 HA -0.02 0.02 0.40 -0.75 4.63 4.28 2dj8A14 HIS 44 HB2 -0.22 0.06 0.20 -0.04 3.26 3.26 2dj8A14 HIS 44 HB3 -0.13 0.03 0.05 -0.04 3.20 3.10 2dj8A14 HIS 44 HD2 -0.20 -0.11 0.02 -0.04 6.97 6.63 2dj8A14 HIS 44 HE1 -0.15 0.02 -0.01 -0.04 7.75 7.56 2dj8A14 LYS 45 H 0.07 0.41 -0.27 -0.55 8.42 8.07 2dj8A14 LYS 45 HA 0.10 0.12 0.54 -0.75 4.32 4.33 2dj8A14 LYS 45 HB2 0.12 0.03 0.04 -0.04 1.87 2.01 2dj8A14 LYS 45 HB3 0.21 0.01 0.06 -0.04 1.79 2.02 2dj8A14 LYS 45 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 2dj8A14 LYS 45 HG3 0.06 0.03 -0.16 -0.04 1.46 1.35 2dj8A14 LYS 45 HD2 0.14 0.03 -0.05 -0.04 1.69 1.76 2dj8A14 LYS 45 HD3 0.23 -0.03 -0.20 -0.04 1.68 1.63 2dj8A14 LYS 45 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 2dj8A14 LYS 45 HE3 0.03 -0.00 0.06 -0.04 2.99 3.04 2dj8A14 ASP 46 H -0.05 0.19 -0.38 -0.55 8.40 7.61 2dj8A14 ASP 46 HA 0.11 0.16 0.69 -0.75 4.63 4.83 2dj8A14 ASP 46 HB2 -0.03 0.10 0.18 -0.04 2.71 2.92 2dj8A14 ASP 46 HB3 -0.13 -0.06 0.16 -0.04 2.70 2.63 2dj8A14 TRP 47 H 0.22 0.20 -0.70 -0.55 7.97 7.14 2dj8A14 TRP 47 HA 0.14 0.02 0.71 -0.75 4.62 4.73 2dj8A14 TRP 47 HB2 0.02 -0.02 -0.04 -0.04 3.23 3.14 2dj8A14 TRP 47 HB3 -0.02 0.17 0.23 -0.04 3.23 3.57 2dj8A14 TRP 47 HD1 -0.08 0.04 0.02 -0.04 7.22 7.16 2dj8A14 TRP 47 HE1 -0.16 0.07 -0.05 -0.04 10.20 10.02 2dj8A14 TRP 47 HE3 0.26 -0.03 0.02 -0.04 7.59 7.80 2dj8A14 TRP 47 HZ2 -0.33 0.17 -0.01 -0.04 7.44 7.23 2dj8A14 TRP 47 HZ3 0.25 -0.12 -0.10 -0.04 7.13 7.13 2dj8A14 TRP 47 HH2 0.03 0.01 -0.15 -0.04 7.19 7.04 2dj8A14 GLU 48 H 0.11 0.31 0.08 -0.55 8.60 8.55 2dj8A14 GLU 48 HA -0.53 0.07 0.29 -0.75 4.29 3.37 2dj8A14 GLU 48 HB2 -0.07 0.04 0.06 -0.04 2.09 2.08 2dj8A14 GLU 48 HB3 -0.00 0.02 0.14 -0.04 1.99 2.10 2dj8A14 GLU 48 HG2 0.04 0.08 0.07 -0.04 2.34 2.49 2dj8A14 GLU 48 HG3 -0.03 -0.01 -0.18 -0.04 2.34 2.09 2dj8A14 LYS 49 H -0.11 -0.09 -1.19 -0.55 8.42 6.47 2dj8A14 LYS 49 HA -0.21 0.18 0.69 -0.75 4.32 4.22 2dj8A14 LYS 49 HB2 0.07 -0.04 -0.04 -0.04 1.87 1.81 2dj8A14 LYS 49 HB3 0.10 0.02 -0.06 -0.04 1.79 1.81 2dj8A14 LYS 49 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.26 2dj8A14 LYS 49 HG3 0.08 0.01 -0.02 -0.04 1.46 1.48 2dj8A14 LYS 49 HD2 0.13 0.01 0.00 -0.04 1.69 1.79 2dj8A14 LYS 49 HD3 0.19 0.05 -0.03 -0.04 1.68 1.85 2dj8A14 LYS 49 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 2dj8A14 LYS 49 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2dj8A14 HIS 50 H 0.04 0.17 -0.07 -0.55 8.41 8.00 2dj8A14 HIS 50 HA 0.07 0.08 0.52 -0.75 4.63 4.54 2dj8A14 HIS 50 HB2 0.26 0.03 0.22 -0.04 3.26 3.74 2dj8A14 HIS 50 HB3 0.21 0.01 0.42 -0.04 3.20 3.80 2dj8A14 HIS 50 HD2 0.62 -0.03 -0.06 -0.04 6.97 7.46 2dj8A14 HIS 50 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.67 2dj8A14 HIS 51 H -0.69 0.64 0.06 -0.55 8.41 7.88 2dj8A14 HIS 51 HA -0.78 -0.09 0.27 -0.75 4.63 3.28 2dj8A14 HIS 51 HB2 -3.51 -0.13 -0.04 -0.04 3.26 -0.46 2dj8A14 HIS 51 HB3 -1.54 0.05 -0.15 -0.04 3.20 1.52 2dj8A14 HIS 51 HD2 -0.37 -0.04 -0.12 -0.04 6.97 6.41 2dj8A14 HIS 51 HE1 -0.01 0.02 0.14 -0.04 7.75 7.85 2dj8A14 HIS 52 H -0.55 0.11 -1.35 -0.55 8.41 6.08 2dj8A14 HIS 52 HA -0.44 0.03 0.31 -0.75 4.63 3.77 2dj8A14 HIS 52 HB2 -0.14 0.27 0.08 -0.04 3.26 3.43 2dj8A14 HIS 52 HB3 -0.15 -0.09 0.13 -0.04 3.20 3.04 2dj8A14 HIS 52 HD2 -0.06 -0.07 0.16 -0.04 6.97 6.96 2dj8A14 HIS 52 HE1 -0.09 -0.12 0.04 -0.04 7.75 7.53 2dj8A14 ILE 53 H -0.32 0.33 -0.55 -0.55 8.25 7.17 2dj8A14 ILE 53 HA -0.07 0.17 0.92 -0.75 4.18 4.44 2dj8A14 ILE 53 HB 0.02 -0.06 0.06 -0.04 1.89 1.87 2dj8A14 ILE 53 HG12 -0.45 0.21 0.07 -0.04 1.49 1.29 2dj8A14 ILE 53 HG13 -0.07 -0.05 -0.38 -0.04 1.21 0.66 2dj8A14 ILE 53 HG23 0.03 -0.04 -0.17 -0.04 0.93 0.71 2dj8A14 ILE 53 HD13 0.39 -0.04 -0.03 -0.04 0.88 1.16 2dj8A14 CYS 54 H -0.33 0.05 0.02 -0.55 8.50 7.69 2dj8A14 CYS 54 HA 0.01 0.19 0.85 -0.75 4.58 4.87 2dj8A14 CYS 54 HB2 0.12 -0.07 0.01 -0.04 2.97 3.00 2dj8A14 CYS 54 HB3 -0.05 -0.02 -0.05 -0.04 2.97 2.80 2dj8A14 SER 55 H 0.10 0.06 0.09 -0.55 8.46 8.17 2dj8A14 SER 55 HA 0.16 0.14 0.43 -0.75 4.49 4.46 2dj8A14 SER 55 HB2 0.08 -0.02 0.12 -0.04 3.95 4.09 2dj8A14 SER 55 HB3 0.11 -0.06 0.18 -0.04 3.93 4.11 2dj8A14 GLY 56 H 0.20 0.02 -0.05 -0.55 8.43 8.06 2dj8A14 GLY 56 HA2 0.41 -0.24 0.25 -0.51 4.01 3.92 2dj8A14 GLY 56 HA3 0.42 0.28 0.82 -0.51 4.01 5.02 2dj8A14 PRO 57 HA -0.01 0.07 0.48 -0.51 4.44 4.46 2dj8A14 PRO 57 HB2 -0.09 -0.09 0.21 -0.04 2.28 2.27 2dj8A14 PRO 57 HB3 -0.10 0.27 0.33 -0.04 2.02 2.48 2dj8A14 PRO 57 HG2 -0.19 0.07 0.02 -0.04 2.03 1.89 2dj8A14 PRO 57 HG3 -0.33 -0.02 0.06 -0.04 2.03 1.70 2dj8A14 PRO 57 HD2 -0.12 0.11 0.15 -0.04 3.68 3.77 2dj8A14 PRO 57 HD3 -0.23 -0.09 -0.01 -0.04 3.65 3.29 2dj8A14 SER 58 H -0.03 0.06 0.16 -0.55 8.46 8.10 2dj8A14 SER 58 HA -0.00 0.04 0.34 -0.75 4.49 4.11 2dj8A14 SER 58 HB2 -0.04 -0.02 0.06 -0.04 3.95 3.90 2dj8A14 SER 58 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2dj8A14 SER 59 H 0.00 0.11 0.09 -0.55 8.46 8.11 2dj8A14 SER 59 HA 0.01 0.23 0.50 -0.75 4.49 4.48 2dj8A14 SER 59 HB2 0.01 -0.04 0.17 -0.04 3.95 4.04 2dj8A14 SER 59 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 2dj8A14 GLY 60 H -0.02 0.58 -0.79 -0.55 8.43 7.65 2dj8A14 GLY 60 HA2 -0.03 0.01 0.08 -0.51 4.01 3.55 2dj8A14 GLY 60 HA3 -0.02 0.06 0.10 -0.51 4.01 3.64