============================================================================= 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 -0.315 2.998 6.527 -99.200 -91.000 TRP6 19 1.020 -2.449 2.057 6.177 -99.200 -91.000 TYR 37 0.840 3.413 -1.672 4.440 -99.200 -91.000 PHE 41 1.000 11.860 -7.754 4.907 -99.200 -91.000 HIS 44 0.900 6.600 -9.026 -0.855 -99.200 -91.000 TRP 47 1.040 -0.048 -8.962 0.806 -99.200 -91.000 TRP6 47 1.020 -1.668 -7.382 0.139 -99.200 -91.000 HIS 50 0.900 -2.984 -2.959 3.898 -99.200 -91.000 HIS 51 0.900 -5.735 -9.910 1.184 -99.200 -91.000 HIS 52 0.900 -5.247 -10.912 7.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj8A17 GLY 1 HA2 0.00 -0.12 0.22 -0.51 4.01 3.61 2dj8A17 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 2dj8A17 SER 2 H 0.00 0.04 0.06 -0.55 8.46 8.02 2dj8A17 SER 2 HA 0.00 0.17 0.68 -0.75 4.49 4.58 2dj8A17 SER 2 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2dj8A17 SER 2 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.99 2dj8A17 SER 3 H 0.00 0.10 0.14 -0.55 8.46 8.15 2dj8A17 SER 3 HA 0.00 0.01 0.48 -0.75 4.49 4.23 2dj8A17 SER 3 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2dj8A17 SER 3 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 2dj8A17 GLY 4 H 0.00 0.08 0.17 -0.55 8.43 8.14 2dj8A17 GLY 4 HA2 0.00 0.09 0.36 -0.51 4.01 3.96 2dj8A17 GLY 4 HA3 0.00 -0.03 0.39 -0.51 4.01 3.87 2dj8A17 SER 5 H 0.00 0.23 0.17 -0.55 8.46 8.32 2dj8A17 SER 5 HA 0.00 0.06 0.43 -0.75 4.49 4.22 2dj8A17 SER 5 HB2 0.00 0.23 -0.21 -0.04 3.95 3.93 2dj8A17 SER 5 HB3 0.00 -0.01 -0.14 -0.04 3.93 3.74 2dj8A17 SER 6 H 0.00 0.15 0.13 -0.55 8.46 8.19 2dj8A17 SER 6 HA 0.00 0.05 0.51 -0.75 4.49 4.30 2dj8A17 SER 6 HB2 0.00 0.02 0.02 -0.04 3.95 3.94 2dj8A17 SER 6 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2dj8A17 GLY 7 H 0.00 0.15 0.15 -0.55 8.43 8.18 2dj8A17 GLY 7 HA2 0.00 0.18 0.67 -0.51 4.01 4.36 2dj8A17 GLY 7 HA3 0.00 0.02 0.40 -0.51 4.01 3.92 2dj8A17 ILE 8 H 0.00 0.42 -0.20 -0.55 8.25 7.92 2dj8A17 ILE 8 HA 0.00 0.17 0.92 -0.75 4.18 4.51 2dj8A17 ILE 8 HB 0.00 0.01 0.02 -0.04 1.89 1.88 2dj8A17 ILE 8 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 2dj8A17 ILE 8 HG13 0.00 -0.13 -0.61 -0.04 1.21 0.44 2dj8A17 ILE 8 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 2dj8A17 ILE 8 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2dj8A17 ASN 9 H 0.00 0.20 0.03 -0.55 8.53 8.21 2dj8A17 ASN 9 HA 0.00 0.23 0.90 -0.75 4.76 5.13 2dj8A17 ASN 9 HB2 0.00 -0.01 0.18 -0.04 2.88 3.01 2dj8A17 ASN 9 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 2dj8A17 ASN 9 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 2dj8A17 ASN 9 HD22 0.00 0.03 -0.12 -0.04 7.74 7.61 2dj8A17 GLN 10 H 0.00 0.24 -0.10 -0.55 8.47 8.06 2dj8A17 GLN 10 HA 0.00 0.04 0.43 -0.75 4.36 4.08 2dj8A17 GLN 10 HB2 0.00 -0.01 0.16 -0.04 2.15 2.26 2dj8A17 GLN 10 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2dj8A17 GLN 10 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 2dj8A17 GLN 10 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 2dj8A17 GLN 10 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2dj8A17 GLN 10 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2dj8A17 GLN 11 H 0.00 0.37 0.40 -0.55 8.47 8.69 2dj8A17 GLN 11 HA 0.00 0.05 0.33 -0.75 4.36 3.99 2dj8A17 GLN 11 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 2dj8A17 GLN 11 HB3 0.00 -0.08 0.04 -0.04 2.02 1.95 2dj8A17 GLN 11 HG2 0.00 0.13 0.03 -0.04 2.40 2.52 2dj8A17 GLN 11 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2dj8A17 GLN 11 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 2dj8A17 GLN 11 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2dj8A17 GLU 12 H 0.00 0.16 0.03 -0.55 8.60 8.25 2dj8A17 GLU 12 HA 0.00 0.05 0.55 -0.75 4.29 4.14 2dj8A17 GLU 12 HB2 0.00 0.17 -0.27 -0.04 2.09 1.95 2dj8A17 GLU 12 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 2dj8A17 GLU 12 HG2 0.00 -0.04 -0.25 -0.04 2.34 2.01 2dj8A17 GLU 12 HG3 0.00 0.03 -0.04 -0.04 2.34 2.28 2dj8A17 ASP 13 H 0.01 0.08 0.04 -0.55 8.40 7.97 2dj8A17 ASP 13 HA 0.00 0.25 0.94 -0.75 4.63 5.08 2dj8A17 ASP 13 HB2 0.00 0.06 -0.02 -0.04 2.71 2.72 2dj8A17 ASP 13 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 2dj8A17 SER 14 H 0.01 0.06 0.11 -0.55 8.46 8.09 2dj8A17 SER 14 HA 0.03 0.10 0.72 -0.75 4.49 4.58 2dj8A17 SER 14 HB2 0.02 -0.00 0.20 -0.04 3.95 4.12 2dj8A17 SER 14 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 2dj8A17 SER 15 H 0.03 0.24 0.16 -0.55 8.46 8.34 2dj8A17 SER 15 HA 0.02 0.20 0.68 -0.75 4.49 4.64 2dj8A17 SER 15 HB2 0.02 -0.09 0.05 -0.04 3.95 3.90 2dj8A17 SER 15 HB3 0.02 0.07 -0.02 -0.04 3.93 3.95 2dj8A17 GLU 16 H 0.05 0.02 0.09 -0.55 8.60 8.21 2dj8A17 GLU 16 HA 0.06 0.02 0.27 -0.75 4.29 3.89 2dj8A17 GLU 16 HB2 0.03 -0.03 -0.39 -0.04 2.09 1.65 2dj8A17 GLU 16 HB3 0.03 0.15 0.28 -0.04 1.99 2.41 2dj8A17 GLU 16 HG2 0.02 0.06 0.06 -0.04 2.34 2.45 2dj8A17 GLU 16 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.26 2dj8A17 SER 17 H 0.08 0.03 -0.10 -0.55 8.46 7.93 2dj8A17 SER 17 HA 0.06 0.07 0.54 -0.75 4.49 4.41 2dj8A17 SER 17 HB2 0.05 -0.09 -0.06 -0.04 3.95 3.80 2dj8A17 SER 17 HB3 0.06 0.16 -0.16 -0.04 3.93 3.94 2dj8A17 CYS 18 H 0.09 0.08 -0.53 -0.55 8.50 7.59 2dj8A17 CYS 18 HA 0.09 0.05 -0.05 -0.75 4.58 3.91 2dj8A17 CYS 18 HB2 0.12 0.22 -0.15 -0.04 2.97 3.11 2dj8A17 CYS 18 HB3 0.12 -0.26 0.01 -0.04 2.97 2.80 2dj8A17 TRP 19 H 0.19 0.45 0.15 -0.55 7.97 8.21 2dj8A17 TRP 19 HA -0.05 0.12 0.26 -0.75 4.62 4.20 2dj8A17 TRP 19 HB2 -0.34 -0.02 0.17 -0.04 3.23 3.00 2dj8A17 TRP 19 HB3 -0.07 0.06 0.00 -0.04 3.23 3.18 2dj8A17 TRP 19 HD1 -0.13 0.19 0.11 -0.04 7.22 7.35 2dj8A17 TRP 19 HE1 -0.09 0.09 0.12 -0.04 10.20 10.29 2dj8A17 TRP 19 HE3 -0.04 0.04 0.01 -0.04 7.59 7.57 2dj8A17 TRP 19 HZ2 -0.03 0.11 -0.09 -0.04 7.44 7.38 2dj8A17 TRP 19 HZ3 0.16 0.05 -0.02 -0.04 7.13 7.27 2dj8A17 TRP 19 HH2 0.06 0.02 -0.10 -0.04 7.19 7.14 2dj8A17 ASN 20 H 0.35 -0.04 -0.20 -0.55 8.53 8.10 2dj8A17 ASN 20 HA 0.21 0.15 0.38 -0.75 4.76 4.74 2dj8A17 ASN 20 HB2 0.35 0.05 0.10 -0.04 2.88 3.34 2dj8A17 ASN 20 HB3 0.24 -0.30 0.14 -0.04 2.79 2.84 2dj8A17 ASN 20 HD21 0.07 0.01 -0.04 -0.04 7.03 7.03 2dj8A17 ASN 20 HD22 0.13 0.04 0.01 -0.04 7.74 7.88 2dj8A17 CYS 21 H 0.17 -0.14 -0.06 -0.55 8.50 7.91 2dj8A17 CYS 21 HA 0.08 0.16 0.48 -0.75 4.58 4.54 2dj8A17 CYS 21 HB2 0.09 -0.23 0.20 -0.04 2.97 2.99 2dj8A17 CYS 21 HB3 0.07 0.07 0.09 -0.04 2.97 3.16 2dj8A17 GLY 22 H 0.10 -0.17 -0.02 -0.55 8.43 7.79 2dj8A17 GLY 22 HA2 0.07 0.17 0.11 -0.51 4.01 3.85 2dj8A17 GLY 22 HA3 0.04 0.28 0.78 -0.51 4.01 4.61 2dj8A17 ARG 23 H 0.05 0.04 -0.15 -0.55 8.46 7.86 2dj8A17 ARG 23 HA 0.03 0.13 0.36 -0.75 4.34 4.11 2dj8A17 ARG 23 HB2 0.05 -0.16 0.19 -0.04 1.90 1.94 2dj8A17 ARG 23 HB3 0.03 0.07 0.04 -0.04 1.80 1.90 2dj8A17 ARG 23 HG2 0.03 0.08 0.01 -0.04 1.67 1.74 2dj8A17 ARG 23 HG3 0.04 -0.06 0.03 -0.04 1.67 1.64 2dj8A17 ARG 23 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 2dj8A17 ARG 23 HD3 0.03 0.04 0.01 -0.04 3.22 3.25 2dj8A17 LYS 24 H 0.06 0.07 0.07 -0.55 8.42 8.06 2dj8A17 LYS 24 HA 0.04 0.28 0.64 -0.75 4.32 4.54 2dj8A17 LYS 24 HB2 0.03 0.15 -0.14 -0.04 1.87 1.87 2dj8A17 LYS 24 HB3 0.04 -0.09 -0.04 -0.04 1.79 1.65 2dj8A17 LYS 24 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 2dj8A17 LYS 24 HG3 0.03 0.04 -0.21 -0.04 1.46 1.28 2dj8A17 LYS 24 HD2 0.03 0.14 0.14 -0.04 1.69 1.96 2dj8A17 LYS 24 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 2dj8A17 LYS 24 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 2dj8A17 LYS 24 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 2dj8A17 ALA 25 H 0.04 0.63 0.20 -0.55 8.40 8.74 2dj8A17 ALA 25 HA 0.07 -0.11 0.42 -0.75 4.34 3.97 2dj8A17 ALA 25 HB3 0.03 0.03 -0.52 -0.04 1.41 0.90 2dj8A17 SER 26 H 0.05 0.12 0.47 -0.55 8.46 8.56 2dj8A17 SER 26 HA 0.02 0.24 0.90 -0.75 4.49 4.89 2dj8A17 SER 26 HB2 0.04 -0.07 -0.08 -0.04 3.95 3.80 2dj8A17 SER 26 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 2dj8A17 GLU 27 H 0.05 0.25 0.12 -0.55 8.60 8.48 2dj8A17 GLU 27 HA 0.00 0.29 0.81 -0.75 4.29 4.64 2dj8A17 GLU 27 HB2 0.07 -0.21 -0.22 -0.04 2.09 1.68 2dj8A17 GLU 27 HB3 0.03 0.04 -0.07 -0.04 1.99 1.95 2dj8A17 GLU 27 HG2 0.02 0.09 -0.18 -0.04 2.34 2.23 2dj8A17 GLU 27 HG3 0.03 -0.26 -0.01 -0.04 2.34 2.06 2dj8A17 THR 28 H -0.02 0.24 0.10 -0.55 8.28 8.04 2dj8A17 THR 28 HA -0.15 0.16 0.76 -0.75 4.39 4.40 2dj8A17 THR 28 HB -0.07 0.01 -0.13 -0.04 4.32 4.09 2dj8A17 THR 28 HG23 -0.16 0.05 -0.33 -0.04 1.22 0.74 2dj8A17 CYS 29 H -0.25 0.82 0.21 -0.55 8.50 8.73 2dj8A17 CYS 29 HA -0.08 0.05 0.39 -0.75 4.58 4.18 2dj8A17 CYS 29 HB2 -0.13 0.17 0.17 -0.04 2.97 3.14 2dj8A17 CYS 29 HB3 -0.13 -0.22 0.29 -0.04 2.97 2.86 2dj8A17 SER 30 H -0.22 0.17 0.20 -0.55 8.46 8.06 2dj8A17 SER 30 HA -0.09 0.18 0.53 -0.75 4.49 4.35 2dj8A17 SER 30 HB2 -0.13 0.06 0.23 -0.04 3.95 4.07 2dj8A17 SER 30 HB3 -0.13 0.04 0.16 -0.04 3.93 3.97 2dj8A17 GLY 31 H -0.06 -0.07 -0.95 -0.55 8.43 6.81 2dj8A17 GLY 31 HA2 -0.03 0.29 0.76 -0.51 4.01 4.52 2dj8A17 GLY 31 HA3 0.05 -0.03 0.19 -0.51 4.01 3.71 2dj8A17 CYS 32 H 0.07 -0.16 0.10 -0.55 8.50 7.96 2dj8A17 CYS 32 HA 0.06 0.32 0.88 -0.75 4.58 5.09 2dj8A17 CYS 32 HB2 0.09 0.13 0.07 -0.04 2.97 3.22 2dj8A17 CYS 32 HB3 0.14 -0.02 -0.06 -0.04 2.97 2.98 2dj8A17 ASN 33 H -0.01 -0.02 0.18 -0.55 8.53 8.14 2dj8A17 ASN 33 HA -0.06 0.09 0.25 -0.75 4.76 4.29 2dj8A17 ASN 33 HB2 -0.02 -0.03 -0.22 -0.04 2.88 2.57 2dj8A17 ASN 33 HB3 -0.00 0.22 0.08 -0.04 2.79 3.05 2dj8A17 ASN 33 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.88 2dj8A17 ASN 33 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.61 2dj8A17 THR 34 H -0.09 -0.21 -0.15 -0.55 8.28 7.27 2dj8A17 THR 34 HA -0.01 0.29 0.88 -0.75 4.39 4.81 2dj8A17 THR 34 HB 0.05 -0.13 -0.01 -0.04 4.32 4.18 2dj8A17 THR 34 HG23 0.31 0.01 -0.09 -0.04 1.22 1.41 2dj8A17 ALA 35 H -0.46 -0.11 0.12 -0.55 8.40 7.40 2dj8A17 ALA 35 HA -3.18 0.17 0.61 -0.75 4.34 1.19 2dj8A17 ALA 35 HB3 -1.62 0.01 0.10 -0.04 1.41 -0.14 2dj8A17 ARG 36 H -1.74 0.23 0.24 -0.55 8.46 6.63 2dj8A17 ARG 36 HA -0.38 0.18 0.75 -0.75 4.34 4.13 2dj8A17 ARG 36 HB2 -0.01 0.15 -0.05 -0.04 1.90 1.94 2dj8A17 ARG 36 HB3 -0.08 0.05 -0.15 -0.04 1.80 1.58 2dj8A17 ARG 36 HG2 -0.13 0.10 -0.08 -0.04 1.67 1.51 2dj8A17 ARG 36 HG3 0.08 -0.04 -0.06 -0.04 1.67 1.61 2dj8A17 ARG 36 HD2 -0.04 0.07 -0.17 -0.04 3.22 3.04 2dj8A17 ARG 36 HD3 -0.12 -0.07 -0.25 -0.04 3.22 2.73 2dj8A17 TYR 37 H -0.07 0.87 0.19 -0.55 8.29 8.72 2dj8A17 TYR 37 HA 0.00 0.03 0.71 -0.75 4.56 4.55 2dj8A17 TYR 37 HB2 -0.07 0.01 -0.28 -0.04 3.06 2.68 2dj8A17 TYR 37 HB3 -0.01 -0.10 -0.05 -0.04 2.98 2.77 2dj8A17 TYR 37 HD2 -0.07 -0.13 -0.14 -0.04 7.15 6.76 2dj8A17 TYR 37 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 2dj8A17 CYS 38 H 0.21 0.17 0.21 -0.55 8.50 8.54 2dj8A17 CYS 38 HA 0.08 0.05 0.73 -0.75 4.58 4.69 2dj8A17 CYS 38 HB2 0.07 0.07 0.22 -0.04 2.97 3.29 2dj8A17 CYS 38 HB3 0.09 0.19 0.31 -0.04 2.97 3.53 2dj8A17 GLY 39 H 0.13 0.04 -0.41 -0.55 8.43 7.66 2dj8A17 GLY 39 HA2 0.06 0.16 0.35 -0.51 4.01 4.06 2dj8A17 GLY 39 HA3 0.08 0.15 0.39 -0.51 4.01 4.12 2dj8A17 SER 40 H 0.05 0.30 0.12 -0.55 8.46 8.38 2dj8A17 SER 40 HA 0.05 0.07 0.32 -0.75 4.49 4.18 2dj8A17 SER 40 HB2 0.05 0.08 0.03 -0.04 3.95 4.08 2dj8A17 SER 40 HB3 0.03 0.08 0.13 -0.04 3.93 4.13 2dj8A17 PHE 41 H 0.15 0.10 -0.32 -0.55 8.34 7.71 2dj8A17 PHE 41 HA -0.09 0.13 0.40 -0.75 4.62 4.30 2dj8A17 PHE 41 HB2 -0.06 0.07 0.07 -0.04 3.15 3.19 2dj8A17 PHE 41 HB3 -0.03 -0.07 0.05 -0.04 3.06 2.96 2dj8A17 PHE 41 HD2 -0.05 -0.02 -0.04 -0.04 7.28 7.13 2dj8A17 PHE 41 HE2 -0.02 0.05 -0.03 -0.04 7.38 7.33 2dj8A17 PHE 41 HZ -0.01 0.06 -0.03 -0.04 7.32 7.30 2dj8A17 CYS 42 H 0.09 0.10 -0.14 -0.55 8.50 8.00 2dj8A17 CYS 42 HA -0.25 0.10 0.33 -0.75 4.58 4.01 2dj8A17 CYS 42 HB2 0.07 0.02 0.11 -0.04 2.97 3.13 2dj8A17 CYS 42 HB3 -0.02 -0.08 0.06 -0.04 2.97 2.89 2dj8A17 GLN 43 H -0.25 0.28 -0.73 -0.55 8.47 7.23 2dj8A17 GLN 43 HA -1.76 0.07 0.37 -0.75 4.36 2.28 2dj8A17 GLN 43 HB2 -0.06 -0.10 -0.14 -0.04 2.15 1.81 2dj8A17 GLN 43 HB3 -0.09 0.24 0.12 -0.04 2.02 2.24 2dj8A17 GLN 43 HG2 -0.14 0.04 -0.32 -0.04 2.40 1.94 2dj8A17 GLN 43 HG3 0.17 -0.05 -0.14 -0.04 2.39 2.34 2dj8A17 GLN 43 HE21 -0.59 0.04 -0.06 -0.04 6.97 6.33 2dj8A17 GLN 43 HE22 -0.37 0.01 0.03 -0.04 7.69 7.33 2dj8A17 HIS 44 H -0.00 0.59 0.12 -0.55 8.41 8.57 2dj8A17 HIS 44 HA -0.03 0.02 0.42 -0.75 4.63 4.28 2dj8A17 HIS 44 HB2 -0.17 0.07 0.26 -0.04 3.26 3.38 2dj8A17 HIS 44 HB3 -0.08 0.02 0.02 -0.04 3.20 3.11 2dj8A17 HIS 44 HD2 -0.11 0.14 0.06 -0.04 6.97 7.02 2dj8A17 HIS 44 HE1 -0.07 0.04 0.01 -0.04 7.75 7.69 2dj8A17 LYS 45 H -0.29 0.53 -0.10 -0.55 8.42 8.01 2dj8A17 LYS 45 HA -0.09 0.09 0.46 -0.75 4.32 4.02 2dj8A17 LYS 45 HB2 -0.18 0.03 0.02 -0.04 1.87 1.69 2dj8A17 LYS 45 HB3 -0.47 -0.01 0.06 -0.04 1.79 1.33 2dj8A17 LYS 45 HG2 -0.59 0.13 -0.01 -0.04 1.46 0.95 2dj8A17 LYS 45 HG3 -0.26 0.16 -0.00 -0.04 1.46 1.31 2dj8A17 LYS 45 HD2 -0.15 -0.09 -0.01 -0.04 1.69 1.40 2dj8A17 LYS 45 HD3 -0.13 0.04 -0.06 -0.04 1.68 1.49 2dj8A17 LYS 45 HE2 -1.25 -0.04 -0.14 -0.04 2.99 1.52 2dj8A17 LYS 45 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.89 2dj8A17 ASP 46 H -0.24 0.27 -0.43 -0.55 8.40 7.45 2dj8A17 ASP 46 HA 0.01 0.15 0.71 -0.75 4.63 4.75 2dj8A17 ASP 46 HB2 -0.12 0.05 0.15 -0.04 2.71 2.75 2dj8A17 ASP 46 HB3 -0.29 -0.05 0.14 -0.04 2.70 2.46 2dj8A17 TRP 47 H 0.10 0.26 -0.65 -0.55 7.97 7.14 2dj8A17 TRP 47 HA 0.06 0.00 0.75 -0.75 4.62 4.68 2dj8A17 TRP 47 HB2 -0.15 -0.01 -0.01 -0.04 3.23 3.02 2dj8A17 TRP 47 HB3 -0.15 0.22 0.31 -0.04 3.23 3.57 2dj8A17 TRP 47 HD1 -0.14 0.04 0.02 -0.04 7.22 7.10 2dj8A17 TRP 47 HE1 -0.19 0.10 -0.04 -0.04 10.20 10.04 2dj8A17 TRP 47 HE3 0.19 -0.01 0.03 -0.04 7.59 7.76 2dj8A17 TRP 47 HZ2 -0.34 0.14 -0.04 -0.04 7.44 7.16 2dj8A17 TRP 47 HZ3 0.20 -0.12 -0.09 -0.04 7.13 7.08 2dj8A17 TRP 47 HH2 -0.02 -0.04 -0.19 -0.04 7.19 6.90 2dj8A17 GLU 48 H 0.04 0.35 0.11 -0.55 8.60 8.56 2dj8A17 GLU 48 HA -0.52 0.07 0.31 -0.75 4.29 3.39 2dj8A17 GLU 48 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 2dj8A17 GLU 48 HB3 -0.02 0.01 0.14 -0.04 1.99 2.09 2dj8A17 GLU 48 HG2 0.00 0.08 0.10 -0.04 2.34 2.48 2dj8A17 GLU 48 HG3 -0.06 -0.05 -0.10 -0.04 2.34 2.08 2dj8A17 LYS 49 H -0.17 -0.08 -1.14 -0.55 8.42 6.48 2dj8A17 LYS 49 HA -0.28 0.18 0.70 -0.75 4.32 4.17 2dj8A17 LYS 49 HB2 0.03 -0.00 -0.04 -0.04 1.87 1.81 2dj8A17 LYS 49 HB3 0.06 0.02 -0.02 -0.04 1.79 1.81 2dj8A17 LYS 49 HG2 -0.02 -0.09 -0.17 -0.04 1.46 1.14 2dj8A17 LYS 49 HG3 0.02 0.03 -0.01 -0.04 1.46 1.47 2dj8A17 LYS 49 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2dj8A17 LYS 49 HD3 0.08 0.01 -0.01 -0.04 1.68 1.72 2dj8A17 LYS 49 HE2 0.15 0.07 -0.22 -0.04 2.99 2.95 2dj8A17 LYS 49 HE3 0.08 -0.02 -0.09 -0.04 2.99 2.92 2dj8A17 HIS 50 H -0.02 0.17 -0.09 -0.55 8.41 7.92 2dj8A17 HIS 50 HA 0.02 0.08 0.51 -0.75 4.63 4.49 2dj8A17 HIS 50 HB2 0.20 0.04 0.22 -0.04 3.26 3.68 2dj8A17 HIS 50 HB3 0.14 0.03 0.42 -0.04 3.20 3.74 2dj8A17 HIS 50 HD2 0.56 -0.02 -0.05 -0.04 6.97 7.41 2dj8A17 HIS 50 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 2dj8A17 HIS 51 H -0.75 0.65 0.09 -0.55 8.41 7.85 2dj8A17 HIS 51 HA -0.83 -0.11 0.26 -0.75 4.63 3.20 2dj8A17 HIS 51 HB2 -3.43 -0.13 -0.03 -0.04 3.26 -0.38 2dj8A17 HIS 51 HB3 -1.61 0.08 -0.12 -0.04 3.20 1.51 2dj8A17 HIS 51 HD2 -0.38 -0.02 -0.10 -0.04 6.97 6.42 2dj8A17 HIS 51 HE1 -0.03 -0.07 0.08 -0.04 7.75 7.68 2dj8A17 HIS 52 H -0.61 0.12 -1.35 -0.55 8.41 6.02 2dj8A17 HIS 52 HA -0.49 0.02 0.31 -0.75 4.63 3.72 2dj8A17 HIS 52 HB2 -0.17 0.27 0.08 -0.04 3.26 3.41 2dj8A17 HIS 52 HB3 -0.17 -0.09 0.13 -0.04 3.20 3.02 2dj8A17 HIS 52 HD2 -0.09 -0.07 0.17 -0.04 6.97 6.93 2dj8A17 HIS 52 HE1 -0.11 -0.12 0.05 -0.04 7.75 7.52 2dj8A17 ILE 53 H -0.34 0.35 -0.55 -0.55 8.25 7.15 2dj8A17 ILE 53 HA -0.08 0.17 0.92 -0.75 4.18 4.43 2dj8A17 ILE 53 HB -0.00 -0.06 0.06 -0.04 1.89 1.85 2dj8A17 ILE 53 HG12 -0.47 0.22 0.06 -0.04 1.49 1.25 2dj8A17 ILE 53 HG13 -0.11 -0.06 -0.39 -0.04 1.21 0.61 2dj8A17 ILE 53 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.69 2dj8A17 ILE 53 HD13 0.33 -0.04 -0.03 -0.04 0.88 1.09 2dj8A17 CYS 54 H -0.35 0.05 0.01 -0.55 8.50 7.67 2dj8A17 CYS 54 HA -0.01 0.19 0.85 -0.75 4.58 4.86 2dj8A17 CYS 54 HB2 0.10 -0.08 0.01 -0.04 2.97 2.96 2dj8A17 CYS 54 HB3 -0.08 -0.01 -0.07 -0.04 2.97 2.78 2dj8A17 SER 55 H 0.09 0.07 0.08 -0.55 8.46 8.16 2dj8A17 SER 55 HA 0.15 0.16 0.43 -0.75 4.49 4.48 2dj8A17 SER 55 HB2 0.07 0.03 0.11 -0.04 3.95 4.12 2dj8A17 SER 55 HB3 0.09 -0.07 0.20 -0.04 3.93 4.11 2dj8A17 GLY 56 H 0.18 0.08 -0.03 -0.55 8.43 8.11 2dj8A17 GLY 56 HA2 0.37 -0.14 0.22 -0.51 4.01 3.95 2dj8A17 GLY 56 HA3 0.40 0.30 0.74 -0.51 4.01 4.94 2dj8A17 PRO 57 HA -0.03 0.10 0.51 -0.51 4.44 4.51 2dj8A17 PRO 57 HB2 -0.10 0.02 0.16 -0.04 2.28 2.32 2dj8A17 PRO 57 HB3 -0.11 0.36 0.26 -0.04 2.02 2.48 2dj8A17 PRO 57 HG2 -0.23 0.05 0.08 -0.04 2.03 1.89 2dj8A17 PRO 57 HG3 -0.35 -0.02 -0.00 -0.04 2.03 1.61 2dj8A17 PRO 57 HD2 -0.21 0.14 0.09 -0.04 3.68 3.65 2dj8A17 PRO 57 HD3 -0.25 -0.06 -0.10 -0.04 3.65 3.19 2dj8A17 SER 58 H 0.01 0.36 0.30 -0.55 8.46 8.59 2dj8A17 SER 58 HA 0.02 0.01 0.29 -0.75 4.49 4.05 2dj8A17 SER 58 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 2dj8A17 SER 58 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2dj8A17 SER 59 H 0.02 0.03 -0.86 -0.55 8.46 7.11 2dj8A17 SER 59 HA 0.01 0.23 0.83 -0.75 4.49 4.81 2dj8A17 SER 59 HB2 -0.03 0.18 -0.12 -0.04 3.95 3.94 2dj8A17 SER 59 HB3 0.07 -0.07 0.03 -0.04 3.93 3.93 2dj8A17 GLY 60 H 0.02 0.05 -0.38 -0.55 8.43 7.58 2dj8A17 GLY 60 HA2 0.03 0.22 0.27 -0.51 4.01 4.02 2dj8A17 GLY 60 HA3 0.05 0.03 0.11 -0.51 4.01 3.69