============================================================================= 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 -0.267 3.086 6.473 -99.200 -91.000 TRP6 19 1.020 -2.403 2.196 6.016 -99.200 -91.000 TYR 37 0.840 3.368 -1.630 4.246 -99.200 -91.000 PHE 41 1.000 12.728 -7.920 4.210 -99.200 -91.000 HIS 44 0.900 6.533 -9.049 -0.980 -99.200 -91.000 TRP 47 1.040 -0.121 -8.996 0.813 -99.200 -91.000 TRP6 47 1.020 -1.769 -7.428 0.183 -99.200 -91.000 HIS 50 0.900 -2.980 -2.876 3.872 -99.200 -91.000 HIS 51 0.900 -5.770 -9.818 1.217 -99.200 -91.000 HIS 52 0.900 -5.262 -10.816 7.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj8A15 GLY 1 HA2 -0.00 -0.01 0.09 -0.51 4.01 3.57 2dj8A15 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 2dj8A15 SER 2 H -0.00 0.17 0.06 -0.55 8.46 8.15 2dj8A15 SER 2 HA 0.00 0.06 0.56 -0.75 4.49 4.36 2dj8A15 SER 2 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2dj8A15 SER 2 HB3 -0.00 -0.02 0.20 -0.04 3.93 4.07 2dj8A15 SER 3 H 0.00 0.33 0.33 -0.55 8.46 8.58 2dj8A15 SER 3 HA -0.00 0.11 0.57 -0.75 4.49 4.42 2dj8A15 SER 3 HB2 -0.00 0.07 -0.18 -0.04 3.95 3.80 2dj8A15 SER 3 HB3 -0.00 -0.12 0.05 -0.04 3.93 3.82 2dj8A15 GLY 4 H -0.00 0.16 0.08 -0.55 8.43 8.13 2dj8A15 GLY 4 HA2 0.00 0.00 0.38 -0.51 4.01 3.88 2dj8A15 GLY 4 HA3 0.00 0.14 0.47 -0.51 4.01 4.11 2dj8A15 SER 5 H 0.00 0.18 0.09 -0.55 8.46 8.18 2dj8A15 SER 5 HA 0.00 0.13 0.79 -0.75 4.49 4.66 2dj8A15 SER 5 HB2 0.00 -0.00 0.19 -0.04 3.95 4.10 2dj8A15 SER 5 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2dj8A15 SER 6 H 0.00 0.32 0.07 -0.55 8.46 8.30 2dj8A15 SER 6 HA 0.00 0.09 0.61 -0.75 4.49 4.44 2dj8A15 SER 6 HB2 0.00 0.01 0.01 -0.04 3.95 3.94 2dj8A15 SER 6 HB3 0.00 0.04 -0.35 -0.04 3.93 3.58 2dj8A15 GLY 7 H 0.00 0.20 0.03 -0.55 8.43 8.11 2dj8A15 GLY 7 HA2 0.00 0.06 0.36 -0.51 4.01 3.93 2dj8A15 GLY 7 HA3 0.00 0.13 0.71 -0.51 4.01 4.34 2dj8A15 ILE 8 H 0.00 0.34 0.02 -0.55 8.25 8.06 2dj8A15 ILE 8 HA 0.00 0.01 0.30 -0.75 4.18 3.73 2dj8A15 ILE 8 HB 0.00 0.08 -0.05 -0.04 1.89 1.88 2dj8A15 ILE 8 HG12 -0.00 0.05 0.02 -0.04 1.49 1.52 2dj8A15 ILE 8 HG13 0.00 -0.10 -0.34 -0.04 1.21 0.74 2dj8A15 ILE 8 HG23 -0.00 0.00 0.06 -0.04 0.93 0.95 2dj8A15 ILE 8 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2dj8A15 ASN 9 H 0.00 0.03 -0.41 -0.55 8.53 7.60 2dj8A15 ASN 9 HA 0.00 0.01 0.46 -0.75 4.76 4.47 2dj8A15 ASN 9 HB2 0.00 0.22 0.10 -0.04 2.88 3.16 2dj8A15 ASN 9 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 2dj8A15 ASN 9 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 2dj8A15 ASN 9 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 2dj8A15 GLN 10 H 0.00 0.28 0.15 -0.55 8.47 8.36 2dj8A15 GLN 10 HA 0.00 0.14 0.59 -0.75 4.36 4.34 2dj8A15 GLN 10 HB2 0.00 -0.03 -0.09 -0.04 2.15 1.99 2dj8A15 GLN 10 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2dj8A15 GLN 10 HG2 0.00 0.23 0.12 -0.04 2.40 2.71 2dj8A15 GLN 10 HG3 0.00 -0.17 -0.45 -0.04 2.39 1.72 2dj8A15 GLN 10 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 2dj8A15 GLN 10 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2dj8A15 GLN 11 H 0.00 0.23 0.09 -0.55 8.47 8.25 2dj8A15 GLN 11 HA 0.00 0.13 0.78 -0.75 4.36 4.52 2dj8A15 GLN 11 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2dj8A15 GLN 11 HB3 0.00 0.01 -0.03 -0.04 2.02 1.96 2dj8A15 GLN 11 HG2 0.00 0.17 -0.29 -0.04 2.40 2.24 2dj8A15 GLN 11 HG3 0.00 -0.01 -0.09 -0.04 2.39 2.26 2dj8A15 GLN 11 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2dj8A15 GLN 11 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2dj8A15 GLU 12 H 0.00 0.23 0.01 -0.55 8.60 8.29 2dj8A15 GLU 12 HA 0.00 0.18 0.93 -0.75 4.29 4.64 2dj8A15 GLU 12 HB2 -0.00 0.01 0.15 -0.04 2.09 2.20 2dj8A15 GLU 12 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2dj8A15 GLU 12 HG2 0.00 0.09 -0.10 -0.04 2.34 2.30 2dj8A15 GLU 12 HG3 0.00 -0.11 -0.33 -0.04 2.34 1.87 2dj8A15 ASP 13 H 0.00 0.25 -0.02 -0.55 8.40 8.09 2dj8A15 ASP 13 HA -0.00 0.14 0.81 -0.75 4.63 4.82 2dj8A15 ASP 13 HB2 -0.00 0.06 -0.10 -0.04 2.71 2.62 2dj8A15 ASP 13 HB3 0.00 -0.04 0.00 -0.04 2.70 2.62 2dj8A15 SER 14 H 0.00 0.19 0.11 -0.55 8.46 8.22 2dj8A15 SER 14 HA 0.02 0.10 0.76 -0.75 4.49 4.61 2dj8A15 SER 14 HB2 0.02 -0.06 -0.00 -0.04 3.95 3.87 2dj8A15 SER 14 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2dj8A15 SER 15 H 0.03 -0.04 0.20 -0.55 8.46 8.11 2dj8A15 SER 15 HA 0.05 0.26 0.88 -0.75 4.49 4.92 2dj8A15 SER 15 HB2 0.05 0.04 0.03 -0.04 3.95 4.03 2dj8A15 SER 15 HB3 0.03 0.07 -0.15 -0.04 3.93 3.84 2dj8A15 GLU 16 H 0.04 -0.03 0.15 -0.55 8.60 8.22 2dj8A15 GLU 16 HA 0.05 0.23 0.61 -0.75 4.29 4.43 2dj8A15 GLU 16 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 2dj8A15 GLU 16 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 2dj8A15 GLU 16 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 2dj8A15 GLU 16 HG3 0.02 0.07 0.09 -0.04 2.34 2.48 2dj8A15 SER 17 H 0.09 0.16 -0.91 -0.55 8.46 7.26 2dj8A15 SER 17 HA 0.07 -0.01 0.45 -0.75 4.49 4.25 2dj8A15 SER 17 HB2 0.06 0.24 -0.28 -0.04 3.95 3.93 2dj8A15 SER 17 HB3 0.05 -0.09 -0.15 -0.04 3.93 3.70 2dj8A15 CYS 18 H 0.09 0.04 -0.61 -0.55 8.50 7.47 2dj8A15 CYS 18 HA 0.09 0.02 -0.11 -0.75 4.58 3.82 2dj8A15 CYS 18 HB2 0.12 0.18 -0.07 -0.04 2.97 3.15 2dj8A15 CYS 18 HB3 0.12 -0.19 0.00 -0.04 2.97 2.87 2dj8A15 TRP 19 H 0.17 0.41 0.12 -0.55 7.97 8.13 2dj8A15 TRP 19 HA -0.02 0.15 0.27 -0.75 4.62 4.26 2dj8A15 TRP 19 HB2 -0.25 -0.04 0.18 -0.04 3.23 3.08 2dj8A15 TRP 19 HB3 -0.03 0.06 0.00 -0.04 3.23 3.23 2dj8A15 TRP 19 HD1 -0.11 0.22 0.05 -0.04 7.22 7.33 2dj8A15 TRP 19 HE1 -0.08 0.18 0.11 -0.04 10.20 10.37 2dj8A15 TRP 19 HE3 -0.01 0.03 0.01 -0.04 7.59 7.59 2dj8A15 TRP 19 HZ2 -0.03 0.14 -0.07 -0.04 7.44 7.44 2dj8A15 TRP 19 HZ3 0.18 0.04 -0.02 -0.04 7.13 7.29 2dj8A15 TRP 19 HH2 0.07 0.02 -0.10 -0.04 7.19 7.13 2dj8A15 ASN 20 H 0.41 -0.02 -0.13 -0.55 8.53 8.25 2dj8A15 ASN 20 HA 0.24 0.14 0.35 -0.75 4.76 4.74 2dj8A15 ASN 20 HB2 0.36 0.06 0.12 -0.04 2.88 3.38 2dj8A15 ASN 20 HB3 0.26 -0.30 0.15 -0.04 2.79 2.86 2dj8A15 ASN 20 HD21 0.10 0.02 -0.05 -0.04 7.03 7.06 2dj8A15 ASN 20 HD22 0.16 0.03 0.01 -0.04 7.74 7.90 2dj8A15 CYS 21 H 0.17 -0.13 -0.08 -0.55 8.50 7.92 2dj8A15 CYS 21 HA 0.08 0.14 0.43 -0.75 4.58 4.48 2dj8A15 CYS 21 HB2 0.09 -0.25 0.20 -0.04 2.97 2.97 2dj8A15 CYS 21 HB3 0.06 0.07 0.08 -0.04 2.97 3.14 2dj8A15 GLY 22 H 0.10 -0.15 -0.05 -0.55 8.43 7.79 2dj8A15 GLY 22 HA2 0.07 0.23 0.12 -0.51 4.01 3.92 2dj8A15 GLY 22 HA3 0.05 0.26 0.80 -0.51 4.01 4.61 2dj8A15 ARG 23 H 0.06 -0.03 -0.08 -0.55 8.46 7.85 2dj8A15 ARG 23 HA 0.03 0.17 0.46 -0.75 4.34 4.25 2dj8A15 ARG 23 HB2 0.04 -0.10 0.19 -0.04 1.90 1.98 2dj8A15 ARG 23 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 2dj8A15 ARG 23 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 2dj8A15 ARG 23 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 2dj8A15 ARG 23 HD2 0.02 0.06 -0.06 -0.04 3.22 3.20 2dj8A15 ARG 23 HD3 0.03 -0.02 -0.18 -0.04 3.22 3.01 2dj8A15 LYS 24 H 0.05 0.11 0.16 -0.55 8.42 8.19 2dj8A15 LYS 24 HA 0.04 0.25 0.77 -0.75 4.32 4.63 2dj8A15 LYS 24 HB2 0.03 0.12 -0.07 -0.04 1.87 1.91 2dj8A15 LYS 24 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.72 2dj8A15 LYS 24 HG2 0.03 0.03 0.07 -0.04 1.46 1.55 2dj8A15 LYS 24 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 2dj8A15 LYS 24 HD2 0.03 -0.06 -0.19 -0.04 1.69 1.43 2dj8A15 LYS 24 HD3 0.03 -0.15 -0.80 -0.04 1.68 0.72 2dj8A15 LYS 24 HE2 0.02 0.13 -0.23 -0.04 2.99 2.86 2dj8A15 LYS 24 HE3 0.02 0.02 -0.08 -0.04 2.99 2.90 2dj8A15 ALA 25 H 0.04 0.48 0.23 -0.55 8.40 8.60 2dj8A15 ALA 25 HA 0.06 -0.06 0.55 -0.75 4.34 4.13 2dj8A15 ALA 25 HB3 0.03 -0.07 -0.52 -0.04 1.41 0.82 2dj8A15 SER 26 H 0.04 0.28 0.36 -0.55 8.46 8.60 2dj8A15 SER 26 HA 0.01 0.25 0.96 -0.75 4.49 4.97 2dj8A15 SER 26 HB2 0.03 -0.03 -0.00 -0.04 3.95 3.91 2dj8A15 SER 26 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.86 2dj8A15 GLU 27 H 0.04 0.34 0.29 -0.55 8.60 8.72 2dj8A15 GLU 27 HA -0.00 0.29 0.82 -0.75 4.29 4.64 2dj8A15 GLU 27 HB2 0.07 -0.18 -0.08 -0.04 2.09 1.87 2dj8A15 GLU 27 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 2dj8A15 GLU 27 HG2 0.03 0.03 -0.11 -0.04 2.34 2.25 2dj8A15 GLU 27 HG3 0.03 -0.24 0.05 -0.04 2.34 2.14 2dj8A15 THR 28 H -0.03 0.22 0.12 -0.55 8.28 8.04 2dj8A15 THR 28 HA -0.20 0.17 0.66 -0.75 4.39 4.27 2dj8A15 THR 28 HB -0.09 -0.00 -0.15 -0.04 4.32 4.04 2dj8A15 THR 28 HG23 -0.19 0.03 -0.30 -0.04 1.22 0.72 2dj8A15 CYS 29 H -0.29 0.81 0.21 -0.55 8.50 8.67 2dj8A15 CYS 29 HA -0.07 0.03 0.40 -0.75 4.58 4.18 2dj8A15 CYS 29 HB2 -0.16 0.15 0.15 -0.04 2.97 3.07 2dj8A15 CYS 29 HB3 -0.14 -0.20 0.28 -0.04 2.97 2.87 2dj8A15 SER 30 H -0.26 0.16 0.20 -0.55 8.46 8.01 2dj8A15 SER 30 HA -0.11 0.19 0.53 -0.75 4.49 4.35 2dj8A15 SER 30 HB2 -0.17 0.02 0.16 -0.04 3.95 3.92 2dj8A15 SER 30 HB3 -0.30 -0.00 0.15 -0.04 3.93 3.74 2dj8A15 GLY 31 H -0.08 -0.14 -0.94 -0.55 8.43 6.73 2dj8A15 GLY 31 HA2 -0.04 0.30 0.78 -0.51 4.01 4.54 2dj8A15 GLY 31 HA3 0.04 -0.01 0.20 -0.51 4.01 3.73 2dj8A15 CYS 32 H 0.08 -0.17 0.09 -0.55 8.50 7.95 2dj8A15 CYS 32 HA 0.06 0.33 0.88 -0.75 4.58 5.09 2dj8A15 CYS 32 HB2 0.09 0.13 0.08 -0.04 2.97 3.23 2dj8A15 CYS 32 HB3 0.14 -0.02 -0.06 -0.04 2.97 3.00 2dj8A15 ASN 33 H -0.02 -0.03 0.15 -0.55 8.53 8.08 2dj8A15 ASN 33 HA -0.08 0.10 0.27 -0.75 4.76 4.30 2dj8A15 ASN 33 HB2 -0.03 -0.02 -0.13 -0.04 2.88 2.66 2dj8A15 ASN 33 HB3 -0.01 0.22 -0.12 -0.04 2.79 2.84 2dj8A15 ASN 33 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 2dj8A15 ASN 33 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 2dj8A15 THR 34 H -0.09 -0.23 -0.21 -0.55 8.28 7.19 2dj8A15 THR 34 HA -0.02 0.30 0.89 -0.75 4.39 4.80 2dj8A15 THR 34 HB 0.06 -0.14 -0.01 -0.04 4.32 4.18 2dj8A15 THR 34 HG23 0.30 0.01 -0.07 -0.04 1.22 1.41 2dj8A15 ALA 35 H -0.48 -0.14 0.12 -0.55 8.40 7.35 2dj8A15 ALA 35 HA -3.08 0.20 0.63 -0.75 4.34 1.33 2dj8A15 ALA 35 HB3 -1.70 0.01 0.08 -0.04 1.41 -0.24 2dj8A15 ARG 36 H -1.96 0.23 0.22 -0.55 8.46 6.39 2dj8A15 ARG 36 HA -0.42 0.23 0.79 -0.75 4.34 4.19 2dj8A15 ARG 36 HB2 -0.04 0.18 -0.15 -0.04 1.90 1.85 2dj8A15 ARG 36 HB3 -0.09 -0.01 -0.18 -0.04 1.80 1.47 2dj8A15 ARG 36 HG2 -0.18 0.02 -0.12 -0.04 1.67 1.35 2dj8A15 ARG 36 HG3 0.09 0.19 0.01 -0.04 1.67 1.92 2dj8A15 ARG 36 HD2 -0.05 0.01 -0.14 -0.04 3.22 3.00 2dj8A15 ARG 36 HD3 -0.12 -0.04 -0.21 -0.04 3.22 2.80 2dj8A15 TYR 37 H -0.09 0.65 0.05 -0.55 8.29 8.35 2dj8A15 TYR 37 HA 0.00 0.06 0.66 -0.75 4.56 4.53 2dj8A15 TYR 37 HB2 -0.06 -0.02 -0.31 -0.04 3.06 2.62 2dj8A15 TYR 37 HB3 0.01 -0.05 -0.13 -0.04 2.98 2.77 2dj8A15 TYR 37 HD2 -0.05 -0.14 -0.14 -0.04 7.15 6.77 2dj8A15 TYR 37 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 2dj8A15 CYS 38 H 0.20 0.20 0.19 -0.55 8.50 8.54 2dj8A15 CYS 38 HA 0.07 0.04 0.65 -0.75 4.58 4.58 2dj8A15 CYS 38 HB2 0.05 0.06 0.22 -0.04 2.97 3.27 2dj8A15 CYS 38 HB3 0.08 0.24 0.31 -0.04 2.97 3.56 2dj8A15 GLY 39 H 0.14 -0.04 -0.74 -0.55 8.43 7.24 2dj8A15 GLY 39 HA2 0.06 0.11 0.31 -0.51 4.01 3.98 2dj8A15 GLY 39 HA3 0.07 0.23 0.53 -0.51 4.01 4.32 2dj8A15 SER 40 H 0.06 0.30 0.12 -0.55 8.46 8.39 2dj8A15 SER 40 HA 0.04 0.06 0.35 -0.75 4.49 4.19 2dj8A15 SER 40 HB2 0.06 0.02 0.11 -0.04 3.95 4.10 2dj8A15 SER 40 HB3 0.11 0.08 0.06 -0.04 3.93 4.14 2dj8A15 PHE 41 H 0.18 0.13 -0.31 -0.55 8.34 7.79 2dj8A15 PHE 41 HA -0.03 0.10 0.36 -0.75 4.62 4.29 2dj8A15 PHE 41 HB2 -0.03 0.02 0.07 -0.04 3.15 3.17 2dj8A15 PHE 41 HB3 -0.02 0.01 -0.04 -0.04 3.06 2.97 2dj8A15 PHE 41 HD2 -0.03 -0.01 -0.15 -0.04 7.28 7.04 2dj8A15 PHE 41 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.34 2dj8A15 PHE 41 HZ -0.02 0.05 -0.01 -0.04 7.32 7.30 2dj8A15 CYS 42 H 0.14 0.35 -0.28 -0.55 8.50 8.15 2dj8A15 CYS 42 HA 0.08 0.14 0.48 -0.75 4.58 4.52 2dj8A15 CYS 42 HB2 0.09 0.02 0.06 -0.04 2.97 3.10 2dj8A15 CYS 42 HB3 0.04 -0.12 0.04 -0.04 2.97 2.89 2dj8A15 GLN 43 H -0.15 0.37 -0.34 -0.55 8.47 7.81 2dj8A15 GLN 43 HA -1.57 0.09 0.44 -0.75 4.36 2.56 2dj8A15 GLN 43 HB2 -0.05 -0.10 -0.13 -0.04 2.15 1.83 2dj8A15 GLN 43 HB3 -0.11 0.13 0.18 -0.04 2.02 2.17 2dj8A15 GLN 43 HG2 -0.21 0.05 -0.37 -0.04 2.40 1.83 2dj8A15 GLN 43 HG3 0.11 -0.04 -0.14 -0.04 2.39 2.28 2dj8A15 GLN 43 HE21 -0.63 0.05 -0.05 -0.04 6.97 6.30 2dj8A15 GLN 43 HE22 -0.41 0.06 0.05 -0.04 7.69 7.35 2dj8A15 HIS 44 H 0.01 0.67 0.10 -0.55 8.41 8.65 2dj8A15 HIS 44 HA -0.03 0.03 0.38 -0.75 4.63 4.26 2dj8A15 HIS 44 HB2 -0.23 0.06 0.13 -0.04 3.26 3.18 2dj8A15 HIS 44 HB3 -0.14 0.05 -0.01 -0.04 3.20 3.05 2dj8A15 HIS 44 HD2 -0.14 -0.01 -0.05 -0.04 6.97 6.71 2dj8A15 HIS 44 HE1 -0.13 0.05 0.00 -0.04 7.75 7.62 2dj8A15 LYS 45 H -0.04 0.32 -0.32 -0.55 8.42 7.83 2dj8A15 LYS 45 HA 0.02 0.10 0.50 -0.75 4.32 4.19 2dj8A15 LYS 45 HB2 0.04 0.01 0.05 -0.04 1.87 1.94 2dj8A15 LYS 45 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 2dj8A15 LYS 45 HG2 -0.01 -0.05 0.09 -0.04 1.46 1.45 2dj8A15 LYS 45 HG3 0.02 0.06 -0.16 -0.04 1.46 1.33 2dj8A15 LYS 45 HD2 0.23 0.02 -0.02 -0.04 1.69 1.88 2dj8A15 LYS 45 HD3 0.12 -0.12 0.02 -0.04 1.68 1.66 2dj8A15 LYS 45 HE2 0.08 0.02 -0.06 -0.04 2.99 2.98 2dj8A15 LYS 45 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 2dj8A15 ASP 46 H -0.13 0.23 -0.39 -0.55 8.40 7.56 2dj8A15 ASP 46 HA 0.07 0.16 0.69 -0.75 4.63 4.80 2dj8A15 ASP 46 HB2 -0.08 0.10 0.18 -0.04 2.71 2.87 2dj8A15 ASP 46 HB3 -0.29 -0.06 0.14 -0.04 2.70 2.45 2dj8A15 TRP 47 H 0.15 0.21 -0.69 -0.55 7.97 7.09 2dj8A15 TRP 47 HA 0.08 0.01 0.70 -0.75 4.62 4.66 2dj8A15 TRP 47 HB2 -0.14 -0.03 -0.04 -0.04 3.23 2.98 2dj8A15 TRP 47 HB3 -0.11 0.19 0.25 -0.04 3.23 3.52 2dj8A15 TRP 47 HD1 -0.11 0.04 0.01 -0.04 7.22 7.12 2dj8A15 TRP 47 HE1 -0.18 0.07 -0.05 -0.04 10.20 10.00 2dj8A15 TRP 47 HE3 0.20 -0.02 0.02 -0.04 7.59 7.75 2dj8A15 TRP 47 HZ2 -0.36 0.16 -0.02 -0.04 7.44 7.18 2dj8A15 TRP 47 HZ3 0.22 -0.12 -0.09 -0.04 7.13 7.10 2dj8A15 TRP 47 HH2 0.01 0.01 -0.16 -0.04 7.19 7.01 2dj8A15 GLU 48 H 0.06 0.33 0.08 -0.55 8.60 8.53 2dj8A15 GLU 48 HA -0.55 0.07 0.29 -0.75 4.29 3.34 2dj8A15 GLU 48 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 2dj8A15 GLU 48 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 2dj8A15 GLU 48 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2dj8A15 GLU 48 HG3 -0.04 0.04 -0.22 -0.04 2.34 2.08 2dj8A15 LYS 49 H -0.14 -0.10 -1.21 -0.55 8.42 6.42 2dj8A15 LYS 49 HA -0.22 0.18 0.69 -0.75 4.32 4.21 2dj8A15 LYS 49 HB2 0.05 -0.03 -0.04 -0.04 1.87 1.81 2dj8A15 LYS 49 HB3 0.08 0.02 -0.05 -0.04 1.79 1.81 2dj8A15 LYS 49 HG2 0.02 -0.06 -0.16 -0.04 1.46 1.21 2dj8A15 LYS 49 HG3 0.06 0.02 -0.02 -0.04 1.46 1.48 2dj8A15 LYS 49 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 2dj8A15 LYS 49 HD3 0.16 0.05 -0.03 -0.04 1.68 1.81 2dj8A15 LYS 49 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2dj8A15 LYS 49 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2dj8A15 HIS 50 H 0.02 0.19 -0.06 -0.55 8.41 8.02 2dj8A15 HIS 50 HA 0.06 0.08 0.51 -0.75 4.63 4.52 2dj8A15 HIS 50 HB2 0.25 0.03 0.22 -0.04 3.26 3.72 2dj8A15 HIS 50 HB3 0.20 0.02 0.41 -0.04 3.20 3.79 2dj8A15 HIS 50 HD2 0.60 -0.03 -0.06 -0.04 6.97 7.44 2dj8A15 HIS 50 HE1 0.06 0.04 -0.04 -0.04 7.75 7.76 2dj8A15 HIS 51 H -0.69 0.64 0.07 -0.55 8.41 7.88 2dj8A15 HIS 51 HA -0.78 -0.10 0.26 -0.75 4.63 3.26 2dj8A15 HIS 51 HB2 -3.65 -0.14 -0.04 -0.04 3.26 -0.61 2dj8A15 HIS 51 HB3 -1.58 0.06 -0.15 -0.04 3.20 1.48 2dj8A15 HIS 51 HD2 -0.38 -0.03 -0.12 -0.04 6.97 6.39 2dj8A15 HIS 51 HE1 -0.01 0.02 0.14 -0.04 7.75 7.86 2dj8A15 HIS 52 H -0.56 0.12 -1.34 -0.55 8.41 6.08 2dj8A15 HIS 52 HA -0.45 0.03 0.31 -0.75 4.63 3.77 2dj8A15 HIS 52 HB2 -0.15 0.27 0.08 -0.04 3.26 3.43 2dj8A15 HIS 52 HB3 -0.15 -0.09 0.13 -0.04 3.20 3.04 2dj8A15 HIS 52 HD2 -0.07 -0.08 0.16 -0.04 6.97 6.94 2dj8A15 HIS 52 HE1 -0.09 -0.12 0.03 -0.04 7.75 7.53 2dj8A15 ILE 53 H -0.33 0.32 -0.56 -0.55 8.25 7.13 2dj8A15 ILE 53 HA -0.08 0.16 0.92 -0.75 4.18 4.43 2dj8A15 ILE 53 HB 0.00 -0.06 0.06 -0.04 1.89 1.86 2dj8A15 ILE 53 HG12 -0.47 0.19 0.06 -0.04 1.49 1.24 2dj8A15 ILE 53 HG13 -0.08 -0.06 -0.39 -0.04 1.21 0.64 2dj8A15 ILE 53 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.69 2dj8A15 ILE 53 HD13 0.36 -0.04 -0.03 -0.04 0.88 1.13 2dj8A15 CYS 54 H -0.33 0.05 0.02 -0.55 8.50 7.68 2dj8A15 CYS 54 HA 0.00 0.19 0.85 -0.75 4.58 4.87 2dj8A15 CYS 54 HB2 0.12 -0.07 0.01 -0.04 2.97 2.99 2dj8A15 CYS 54 HB3 -0.05 -0.01 -0.06 -0.04 2.97 2.80 2dj8A15 SER 55 H 0.09 0.07 0.09 -0.55 8.46 8.16 2dj8A15 SER 55 HA 0.15 0.15 0.43 -0.75 4.49 4.46 2dj8A15 SER 55 HB2 0.07 0.00 0.11 -0.04 3.95 4.10 2dj8A15 SER 55 HB3 0.10 -0.08 0.18 -0.04 3.93 4.09 2dj8A15 GLY 56 H 0.20 0.03 -0.06 -0.55 8.43 8.06 2dj8A15 GLY 56 HA2 0.39 -0.21 0.23 -0.51 4.01 3.91 2dj8A15 GLY 56 HA3 0.40 0.30 0.80 -0.51 4.01 5.00 2dj8A15 PRO 57 HA -0.03 0.04 0.54 -0.51 4.44 4.48 2dj8A15 PRO 57 HB2 -0.10 0.04 -0.03 -0.04 2.28 2.15 2dj8A15 PRO 57 HB3 -0.12 0.33 0.25 -0.04 2.02 2.44 2dj8A15 PRO 57 HG2 -0.21 0.03 0.03 -0.04 2.03 1.84 2dj8A15 PRO 57 HG3 -0.37 -0.04 -0.03 -0.04 2.03 1.55 2dj8A15 PRO 57 HD2 -0.15 0.12 0.13 -0.04 3.68 3.74 2dj8A15 PRO 57 HD3 -0.28 -0.09 -0.06 -0.04 3.65 3.18 2dj8A15 SER 58 H -0.01 0.09 0.18 -0.55 8.46 8.17 2dj8A15 SER 58 HA 0.01 0.04 0.34 -0.75 4.49 4.13 2dj8A15 SER 58 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 2dj8A15 SER 58 HB3 -0.00 0.01 0.17 -0.04 3.93 4.07 2dj8A15 SER 59 H 0.01 0.24 0.22 -0.55 8.46 8.39 2dj8A15 SER 59 HA -0.00 0.02 0.61 -0.75 4.49 4.37 2dj8A15 SER 59 HB2 0.00 0.07 -0.02 -0.04 3.95 3.96 2dj8A15 SER 59 HB3 -0.00 -0.15 0.06 -0.04 3.93 3.80 2dj8A15 GLY 60 H 0.01 0.11 0.05 -0.55 8.43 8.05 2dj8A15 GLY 60 HA2 0.02 0.28 0.74 -0.51 4.01 4.54 2dj8A15 GLY 60 HA3 0.01 0.04 0.17 -0.51 4.01 3.72