============================================================================= 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 -0.257 3.010 6.503 -99.200 -91.000 TRP6 19 1.020 -2.383 2.081 6.076 -99.200 -91.000 TYR 37 0.840 3.443 -1.696 4.467 -99.200 -91.000 PHE 41 1.000 11.917 -3.704 4.942 -99.200 -91.000 HIS 44 0.900 6.481 -8.269 -1.087 -99.200 -91.000 TRP 47 1.040 -0.215 -9.097 0.839 -99.200 -91.000 TRP6 47 1.020 -1.788 -7.483 0.142 -99.200 -91.000 HIS 50 0.900 -3.039 -2.818 3.839 -99.200 -91.000 HIS 51 0.900 -5.565 -9.784 1.081 -99.200 -91.000 HIS 52 0.900 -5.452 -10.915 7.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj8A16 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 2dj8A16 GLY 1 HA3 0.00 -0.12 0.23 -0.51 4.01 3.61 2dj8A16 SER 2 H 0.00 0.07 0.10 -0.55 8.46 8.08 2dj8A16 SER 2 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 2dj8A16 SER 2 HB2 0.00 0.21 -0.06 -0.04 3.95 4.06 2dj8A16 SER 2 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 2dj8A16 SER 3 H 0.00 -0.09 -0.20 -0.55 8.46 7.63 2dj8A16 SER 3 HA 0.00 0.13 0.30 -0.75 4.49 4.16 2dj8A16 SER 3 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 2dj8A16 SER 3 HB3 0.00 -0.03 0.01 -0.04 3.93 3.88 2dj8A16 GLY 4 H 0.00 0.06 0.11 -0.55 8.43 8.05 2dj8A16 GLY 4 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 2dj8A16 GLY 4 HA3 0.00 0.24 0.86 -0.51 4.01 4.61 2dj8A16 SER 5 H 0.00 0.15 0.05 -0.55 8.46 8.12 2dj8A16 SER 5 HA 0.00 0.12 0.60 -0.75 4.49 4.45 2dj8A16 SER 5 HB2 0.00 -0.07 0.02 -0.04 3.95 3.86 2dj8A16 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.91 2dj8A16 SER 6 H 0.00 0.28 0.18 -0.55 8.46 8.37 2dj8A16 SER 6 HA 0.00 0.14 0.71 -0.75 4.49 4.59 2dj8A16 SER 6 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 2dj8A16 SER 6 HB3 0.00 0.05 -0.07 -0.04 3.93 3.87 2dj8A16 GLY 7 H 0.00 0.21 0.18 -0.55 8.43 8.28 2dj8A16 GLY 7 HA2 0.00 0.16 0.63 -0.51 4.01 4.30 2dj8A16 GLY 7 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2dj8A16 ILE 8 H 0.00 0.23 0.18 -0.55 8.25 8.11 2dj8A16 ILE 8 HA 0.00 0.16 0.94 -0.75 4.18 4.53 2dj8A16 ILE 8 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 2dj8A16 ILE 8 HG12 0.00 0.07 -0.05 -0.04 1.49 1.47 2dj8A16 ILE 8 HG13 0.00 -0.12 -0.52 -0.04 1.21 0.53 2dj8A16 ILE 8 HG23 0.00 0.01 -0.09 -0.04 0.93 0.82 2dj8A16 ILE 8 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2dj8A16 ASN 9 H 0.00 0.23 0.19 -0.55 8.53 8.41 2dj8A16 ASN 9 HA 0.00 0.19 0.88 -0.75 4.76 5.07 2dj8A16 ASN 9 HB2 0.00 -0.02 -0.17 -0.04 2.88 2.64 2dj8A16 ASN 9 HB3 0.00 0.01 -0.07 -0.04 2.79 2.68 2dj8A16 ASN 9 HD21 0.00 0.05 -0.11 -0.04 7.03 6.93 2dj8A16 ASN 9 HD22 0.00 0.02 0.08 -0.04 7.74 7.80 2dj8A16 GLN 10 H 0.00 0.20 0.19 -0.55 8.47 8.31 2dj8A16 GLN 10 HA 0.00 0.20 0.98 -0.75 4.36 4.79 2dj8A16 GLN 10 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 2dj8A16 GLN 10 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2dj8A16 GLN 10 HG2 0.00 0.00 -0.37 -0.04 2.40 1.99 2dj8A16 GLN 10 HG3 0.00 0.01 -0.07 -0.04 2.39 2.29 2dj8A16 GLN 10 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.88 2dj8A16 GLN 10 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2dj8A16 GLN 11 H 0.00 0.28 0.20 -0.55 8.47 8.40 2dj8A16 GLN 11 HA 0.00 0.16 0.84 -0.75 4.36 4.61 2dj8A16 GLN 11 HB2 0.00 0.05 -0.02 -0.04 2.15 2.14 2dj8A16 GLN 11 HB3 0.00 -0.12 0.07 -0.04 2.02 1.94 2dj8A16 GLN 11 HG2 0.00 0.01 -0.06 -0.04 2.40 2.31 2dj8A16 GLN 11 HG3 0.00 0.15 -0.09 -0.04 2.39 2.42 2dj8A16 GLN 11 HE21 0.00 0.01 -0.10 -0.04 6.97 6.84 2dj8A16 GLN 11 HE22 0.00 0.04 -0.14 -0.04 7.69 7.55 2dj8A16 GLU 12 H 0.01 0.03 0.21 -0.55 8.60 8.30 2dj8A16 GLU 12 HA 0.00 0.29 0.93 -0.75 4.29 4.75 2dj8A16 GLU 12 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 2dj8A16 GLU 12 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 2dj8A16 GLU 12 HG2 0.01 -0.13 0.02 -0.04 2.34 2.20 2dj8A16 GLU 12 HG3 0.01 0.07 0.00 -0.04 2.34 2.39 2dj8A16 ASP 13 H 0.01 -0.09 0.15 -0.55 8.40 7.92 2dj8A16 ASP 13 HA 0.01 0.03 0.33 -0.75 4.63 4.24 2dj8A16 ASP 13 HB2 0.00 -0.04 0.00 -0.04 2.71 2.63 2dj8A16 ASP 13 HB3 0.00 0.10 -0.23 -0.04 2.70 2.53 2dj8A16 SER 14 H 0.01 -0.14 -0.55 -0.55 8.46 7.23 2dj8A16 SER 14 HA 0.02 0.07 0.32 -0.75 4.49 4.14 2dj8A16 SER 14 HB2 0.02 -0.05 0.03 -0.04 3.95 3.90 2dj8A16 SER 14 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.81 2dj8A16 SER 15 H 0.02 0.13 0.17 -0.55 8.46 8.24 2dj8A16 SER 15 HA 0.02 0.15 0.86 -0.75 4.49 4.77 2dj8A16 SER 15 HB2 0.00 0.00 0.23 -0.04 3.95 4.14 2dj8A16 SER 15 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 2dj8A16 GLU 16 H 0.03 0.26 0.08 -0.55 8.60 8.43 2dj8A16 GLU 16 HA 0.08 0.20 0.62 -0.75 4.29 4.44 2dj8A16 GLU 16 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 2dj8A16 GLU 16 HB3 0.03 0.03 -0.02 -0.04 1.99 1.98 2dj8A16 GLU 16 HG2 0.02 -0.09 -0.15 -0.04 2.34 2.09 2dj8A16 GLU 16 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 2dj8A16 SER 17 H 0.06 0.12 -0.71 -0.55 8.46 7.39 2dj8A16 SER 17 HA 0.05 -0.09 0.26 -0.75 4.49 3.96 2dj8A16 SER 17 HB2 0.05 0.18 -0.23 -0.04 3.95 3.90 2dj8A16 SER 17 HB3 0.03 0.04 -0.05 -0.04 3.93 3.92 2dj8A16 CYS 18 H 0.07 -0.02 -0.45 -0.55 8.50 7.55 2dj8A16 CYS 18 HA 0.05 0.03 -0.10 -0.75 4.58 3.80 2dj8A16 CYS 18 HB2 0.06 0.22 -0.17 -0.04 2.97 3.04 2dj8A16 CYS 18 HB3 0.09 -0.29 0.02 -0.04 2.97 2.74 2dj8A16 TRP 19 H 0.14 0.41 0.14 -0.55 7.97 8.11 2dj8A16 TRP 19 HA -0.06 0.16 0.30 -0.75 4.62 4.26 2dj8A16 TRP 19 HB2 -0.38 -0.04 0.18 -0.04 3.23 2.95 2dj8A16 TRP 19 HB3 -0.08 0.05 0.01 -0.04 3.23 3.18 2dj8A16 TRP 19 HD1 -0.15 0.25 0.07 -0.04 7.22 7.36 2dj8A16 TRP 19 HE1 -0.10 0.16 0.09 -0.04 10.20 10.31 2dj8A16 TRP 19 HE3 -0.04 0.03 0.01 -0.04 7.59 7.55 2dj8A16 TRP 19 HZ2 -0.04 0.14 -0.07 -0.04 7.44 7.43 2dj8A16 TRP 19 HZ3 0.18 0.03 -0.02 -0.04 7.13 7.28 2dj8A16 TRP 19 HH2 0.07 0.01 -0.11 -0.04 7.19 7.11 2dj8A16 ASN 20 H 0.33 -0.05 -0.17 -0.55 8.53 8.09 2dj8A16 ASN 20 HA 0.22 0.15 0.39 -0.75 4.76 4.77 2dj8A16 ASN 20 HB2 0.36 0.06 0.11 -0.04 2.88 3.37 2dj8A16 ASN 20 HB3 0.22 -0.30 0.15 -0.04 2.79 2.82 2dj8A16 ASN 20 HD21 0.12 -0.18 -0.01 -0.04 7.03 6.93 2dj8A16 ASN 20 HD22 0.12 0.05 -0.06 -0.04 7.74 7.81 2dj8A16 CYS 21 H 0.15 -0.14 -0.06 -0.55 8.50 7.90 2dj8A16 CYS 21 HA 0.09 0.16 0.46 -0.75 4.58 4.54 2dj8A16 CYS 21 HB2 0.09 -0.28 0.21 -0.04 2.97 2.95 2dj8A16 CYS 21 HB3 0.08 0.08 0.08 -0.04 2.97 3.17 2dj8A16 GLY 22 H 0.09 -0.19 -0.02 -0.55 8.43 7.77 2dj8A16 GLY 22 HA2 0.06 0.22 0.06 -0.51 4.01 3.84 2dj8A16 GLY 22 HA3 0.04 0.28 0.79 -0.51 4.01 4.61 2dj8A16 ARG 23 H 0.06 -0.03 -0.06 -0.55 8.46 7.87 2dj8A16 ARG 23 HA 0.03 0.18 0.47 -0.75 4.34 4.26 2dj8A16 ARG 23 HB2 0.05 0.01 0.09 -0.04 1.90 2.01 2dj8A16 ARG 23 HB3 0.05 -0.09 0.16 -0.04 1.80 1.87 2dj8A16 ARG 23 HG2 0.03 0.01 -0.07 -0.04 1.67 1.60 2dj8A16 ARG 23 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 2dj8A16 ARG 23 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 2dj8A16 ARG 23 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2dj8A16 LYS 24 H 0.05 0.09 0.12 -0.55 8.42 8.12 2dj8A16 LYS 24 HA 0.03 0.19 0.57 -0.75 4.32 4.36 2dj8A16 LYS 24 HB2 0.03 0.17 -0.13 -0.04 1.87 1.90 2dj8A16 LYS 24 HB3 0.03 -0.06 -0.04 -0.04 1.79 1.68 2dj8A16 LYS 24 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.31 2dj8A16 LYS 24 HG3 0.02 0.04 -0.30 -0.04 1.46 1.18 2dj8A16 LYS 24 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 2dj8A16 LYS 24 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2dj8A16 LYS 24 HE2 0.01 0.06 -0.04 -0.04 2.99 2.99 2dj8A16 LYS 24 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2dj8A16 ALA 25 H 0.02 0.39 0.11 -0.55 8.40 8.38 2dj8A16 ALA 25 HA 0.01 -0.09 0.52 -0.75 4.34 4.03 2dj8A16 ALA 25 HB3 -0.01 -0.04 -0.26 -0.04 1.41 1.06 2dj8A16 SER 26 H -0.01 0.14 0.40 -0.55 8.46 8.44 2dj8A16 SER 26 HA -0.01 0.24 0.93 -0.75 4.49 4.90 2dj8A16 SER 26 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 2dj8A16 SER 26 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2dj8A16 GLU 27 H -0.03 0.33 0.25 -0.55 8.60 8.60 2dj8A16 GLU 27 HA -0.04 0.30 0.83 -0.75 4.29 4.63 2dj8A16 GLU 27 HB2 -0.05 -0.20 -0.06 -0.04 2.09 1.74 2dj8A16 GLU 27 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 2dj8A16 GLU 27 HG2 -0.04 0.11 -0.13 -0.04 2.34 2.24 2dj8A16 GLU 27 HG3 -0.06 -0.34 0.07 -0.04 2.34 1.97 2dj8A16 THR 28 H -0.05 0.21 0.11 -0.55 8.28 8.00 2dj8A16 THR 28 HA -0.20 0.13 0.67 -0.75 4.39 4.24 2dj8A16 THR 28 HB -0.09 -0.01 -0.13 -0.04 4.32 4.06 2dj8A16 THR 28 HG23 -0.18 0.03 -0.34 -0.04 1.22 0.69 2dj8A16 CYS 29 H -0.26 0.81 0.20 -0.55 8.50 8.70 2dj8A16 CYS 29 HA -0.03 0.01 0.37 -0.75 4.58 4.18 2dj8A16 CYS 29 HB2 -0.10 0.14 0.15 -0.04 2.97 3.12 2dj8A16 CYS 29 HB3 -0.12 -0.18 0.27 -0.04 2.97 2.90 2dj8A16 SER 30 H -0.17 0.13 0.19 -0.55 8.46 8.07 2dj8A16 SER 30 HA -0.08 0.20 0.56 -0.75 4.49 4.42 2dj8A16 SER 30 HB2 -0.21 -0.04 0.19 -0.04 3.95 3.85 2dj8A16 SER 30 HB3 -0.12 0.07 0.25 -0.04 3.93 4.09 2dj8A16 GLY 31 H -0.03 -0.07 -0.91 -0.55 8.43 6.88 2dj8A16 GLY 31 HA2 -0.02 0.32 0.76 -0.51 4.01 4.56 2dj8A16 GLY 31 HA3 0.06 -0.05 0.20 -0.51 4.01 3.70 2dj8A16 CYS 32 H 0.09 -0.17 0.10 -0.55 8.50 7.98 2dj8A16 CYS 32 HA 0.07 0.33 0.88 -0.75 4.58 5.10 2dj8A16 CYS 32 HB2 0.10 0.13 0.08 -0.04 2.97 3.25 2dj8A16 CYS 32 HB3 0.15 -0.03 -0.07 -0.04 2.97 2.98 2dj8A16 ASN 33 H -0.00 -0.03 0.16 -0.55 8.53 8.12 2dj8A16 ASN 33 HA -0.07 0.10 0.25 -0.75 4.76 4.29 2dj8A16 ASN 33 HB2 -0.02 -0.01 -0.12 -0.04 2.88 2.69 2dj8A16 ASN 33 HB3 -0.00 0.23 -0.15 -0.04 2.79 2.82 2dj8A16 ASN 33 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.88 2dj8A16 ASN 33 HD22 -0.03 0.00 -0.04 -0.04 7.74 7.64 2dj8A16 THR 34 H -0.07 -0.22 -0.24 -0.55 8.28 7.19 2dj8A16 THR 34 HA -0.01 0.29 0.87 -0.75 4.39 4.79 2dj8A16 THR 34 HB 0.07 -0.14 -0.01 -0.04 4.32 4.20 2dj8A16 THR 34 HG23 0.30 0.01 -0.12 -0.04 1.22 1.37 2dj8A16 ALA 35 H -0.47 -0.14 0.10 -0.55 8.40 7.36 2dj8A16 ALA 35 HA -3.21 0.20 0.62 -0.75 4.34 1.20 2dj8A16 ALA 35 HB3 -1.66 0.00 0.09 -0.04 1.41 -0.20 2dj8A16 ARG 36 H -2.09 0.23 0.20 -0.55 8.46 6.25 2dj8A16 ARG 36 HA -0.43 0.21 0.82 -0.75 4.34 4.19 2dj8A16 ARG 36 HB2 -0.05 0.08 -0.17 -0.04 1.90 1.71 2dj8A16 ARG 36 HB3 -0.12 0.06 -0.12 -0.04 1.80 1.58 2dj8A16 ARG 36 HG2 -0.18 0.04 -0.19 -0.04 1.67 1.29 2dj8A16 ARG 36 HG3 0.06 0.04 -0.08 -0.04 1.67 1.65 2dj8A16 ARG 36 HD2 -0.06 0.07 -0.11 -0.04 3.22 3.08 2dj8A16 ARG 36 HD3 -0.14 -0.05 -0.20 -0.04 3.22 2.79 2dj8A16 TYR 37 H -0.14 0.72 0.09 -0.55 8.29 8.40 2dj8A16 TYR 37 HA -0.10 0.06 0.70 -0.75 4.56 4.47 2dj8A16 TYR 37 HB2 -0.19 -0.02 -0.31 -0.04 3.06 2.50 2dj8A16 TYR 37 HB3 -0.23 -0.07 -0.14 -0.04 2.98 2.49 2dj8A16 TYR 37 HD2 -0.13 -0.14 -0.14 -0.04 7.15 6.70 2dj8A16 TYR 37 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 2dj8A16 CYS 38 H 0.03 0.19 0.20 -0.55 8.50 8.37 2dj8A16 CYS 38 HA -0.00 0.02 0.74 -0.75 4.58 4.58 2dj8A16 CYS 38 HB2 0.04 0.07 0.26 -0.04 2.97 3.30 2dj8A16 CYS 38 HB3 0.04 0.19 0.34 -0.04 2.97 3.50 2dj8A16 GLY 39 H -0.15 -0.04 -0.72 -0.55 8.43 6.96 2dj8A16 GLY 39 HA2 -0.09 0.11 0.33 -0.51 4.01 3.84 2dj8A16 GLY 39 HA3 -0.16 0.23 0.52 -0.51 4.01 4.09 2dj8A16 SER 40 H -0.11 0.30 0.11 -0.55 8.46 8.22 2dj8A16 SER 40 HA -0.16 0.04 0.33 -0.75 4.49 3.95 2dj8A16 SER 40 HB2 -0.20 0.04 0.08 -0.04 3.95 3.83 2dj8A16 SER 40 HB3 -0.29 0.07 0.08 -0.04 3.93 3.75 2dj8A16 PHE 41 H -0.05 0.11 -0.37 -0.55 8.34 7.48 2dj8A16 PHE 41 HA -0.20 0.08 0.36 -0.75 4.62 4.11 2dj8A16 PHE 41 HB2 -0.08 0.09 0.04 -0.04 3.15 3.16 2dj8A16 PHE 41 HB3 -0.10 0.01 0.06 -0.04 3.06 2.99 2dj8A16 PHE 41 HD2 -0.05 -0.00 -0.35 -0.04 7.28 6.84 2dj8A16 PHE 41 HE2 -0.01 0.07 -0.07 -0.04 7.38 7.33 2dj8A16 PHE 41 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2dj8A16 CYS 42 H -1.56 0.33 -0.16 -0.55 8.50 6.57 2dj8A16 CYS 42 HA -0.28 0.12 0.41 -0.75 4.58 4.08 2dj8A16 CYS 42 HB2 -1.39 0.03 0.08 -0.04 2.97 1.65 2dj8A16 CYS 42 HB3 -0.52 -0.15 0.04 -0.04 2.97 2.30 2dj8A16 GLN 43 H -0.48 0.35 -0.47 -0.55 8.47 7.32 2dj8A16 GLN 43 HA -1.82 0.10 0.43 -0.75 4.36 2.31 2dj8A16 GLN 43 HB2 -0.13 -0.12 -0.14 -0.04 2.15 1.71 2dj8A16 GLN 43 HB3 -0.11 0.12 0.16 -0.04 2.02 2.16 2dj8A16 GLN 43 HG2 0.16 0.02 -0.13 -0.04 2.40 2.41 2dj8A16 GLN 43 HG3 0.12 -0.07 -0.18 -0.04 2.39 2.21 2dj8A16 GLN 43 HE21 -0.15 -0.23 0.02 -0.04 6.97 6.56 2dj8A16 GLN 43 HE22 -0.47 0.11 -0.03 -0.04 7.69 7.26 2dj8A16 HIS 44 H 0.02 0.69 0.14 -0.55 8.41 8.71 2dj8A16 HIS 44 HA 0.01 0.01 0.37 -0.75 4.63 4.27 2dj8A16 HIS 44 HB2 -0.01 0.06 0.14 -0.04 3.26 3.41 2dj8A16 HIS 44 HB3 0.01 0.05 0.01 -0.04 3.20 3.22 2dj8A16 HIS 44 HD2 -0.03 0.04 -0.00 -0.04 6.97 6.94 2dj8A16 HIS 44 HE1 -0.15 -0.00 0.01 -0.04 7.75 7.56 2dj8A16 LYS 45 H 0.06 0.42 -0.25 -0.55 8.42 8.09 2dj8A16 LYS 45 HA 0.09 0.08 0.45 -0.75 4.32 4.19 2dj8A16 LYS 45 HB2 0.07 0.01 0.03 -0.04 1.87 1.94 2dj8A16 LYS 45 HB3 0.10 -0.00 0.09 -0.04 1.79 1.94 2dj8A16 LYS 45 HG2 0.18 -0.05 0.01 -0.04 1.46 1.55 2dj8A16 LYS 45 HG3 -0.05 -0.10 -0.04 -0.04 1.46 1.23 2dj8A16 LYS 45 HD2 -0.04 -0.02 0.10 -0.04 1.69 1.69 2dj8A16 LYS 45 HD3 0.01 0.06 -0.36 -0.04 1.68 1.34 2dj8A16 LYS 45 HE2 0.08 0.02 -0.07 -0.04 2.99 2.97 2dj8A16 LYS 45 HE3 0.15 -0.04 -0.03 -0.04 2.99 3.02 2dj8A16 ASP 46 H -0.11 0.21 -0.51 -0.55 8.40 7.44 2dj8A16 ASP 46 HA 0.07 0.16 0.79 -0.75 4.63 4.90 2dj8A16 ASP 46 HB2 -0.07 0.08 0.14 -0.04 2.71 2.82 2dj8A16 ASP 46 HB3 -0.21 -0.06 0.17 -0.04 2.70 2.56 2dj8A16 TRP 47 H 0.20 0.33 -0.49 -0.55 7.97 7.46 2dj8A16 TRP 47 HA 0.12 -0.00 0.70 -0.75 4.62 4.68 2dj8A16 TRP 47 HB2 -0.03 -0.08 -0.08 -0.04 3.23 2.99 2dj8A16 TRP 47 HB3 -0.06 0.27 0.24 -0.04 3.23 3.64 2dj8A16 TRP 47 HD1 -0.11 0.06 -0.04 -0.04 7.22 7.08 2dj8A16 TRP 47 HE1 -0.23 0.07 -0.06 -0.04 10.20 9.94 2dj8A16 TRP 47 HE3 0.22 -0.02 0.03 -0.04 7.59 7.77 2dj8A16 TRP 47 HZ2 -0.48 0.11 -0.04 -0.04 7.44 7.00 2dj8A16 TRP 47 HZ3 0.22 -0.11 -0.09 -0.04 7.13 7.10 2dj8A16 TRP 47 HH2 0.02 -0.00 -0.21 -0.04 7.19 6.96 2dj8A16 GLU 48 H 0.07 0.32 0.04 -0.55 8.60 8.48 2dj8A16 GLU 48 HA -0.47 0.08 0.31 -0.75 4.29 3.45 2dj8A16 GLU 48 HB2 -0.07 0.04 0.08 -0.04 2.09 2.10 2dj8A16 GLU 48 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 2dj8A16 GLU 48 HG2 0.03 0.02 0.06 -0.04 2.34 2.41 2dj8A16 GLU 48 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.14 2dj8A16 LYS 49 H -0.11 -0.09 -1.13 -0.55 8.42 6.53 2dj8A16 LYS 49 HA -0.13 0.23 0.77 -0.75 4.32 4.43 2dj8A16 LYS 49 HB2 0.08 0.01 -0.02 -0.04 1.87 1.90 2dj8A16 LYS 49 HB3 0.09 0.03 -0.02 -0.04 1.79 1.85 2dj8A16 LYS 49 HG2 0.02 -0.08 -0.18 -0.04 1.46 1.17 2dj8A16 LYS 49 HG3 0.07 0.02 -0.02 -0.04 1.46 1.49 2dj8A16 LYS 49 HD2 0.12 0.06 -0.03 -0.04 1.69 1.81 2dj8A16 LYS 49 HD3 0.07 -0.00 -0.09 -0.04 1.68 1.61 2dj8A16 LYS 49 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 2dj8A16 LYS 49 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 2dj8A16 HIS 50 H 0.05 0.21 -0.05 -0.55 8.41 8.08 2dj8A16 HIS 50 HA 0.07 0.12 0.53 -0.75 4.63 4.60 2dj8A16 HIS 50 HB2 0.24 0.03 0.17 -0.04 3.26 3.67 2dj8A16 HIS 50 HB3 0.19 0.05 0.35 -0.04 3.20 3.74 2dj8A16 HIS 50 HD2 0.52 -0.02 -0.06 -0.04 6.97 7.36 2dj8A16 HIS 50 HE1 0.03 0.05 -0.05 -0.04 7.75 7.73 2dj8A16 HIS 51 H -0.62 0.64 0.15 -0.55 8.41 8.04 2dj8A16 HIS 51 HA -0.84 -0.10 0.27 -0.75 4.63 3.20 2dj8A16 HIS 51 HB2 -4.18 -0.16 0.01 -0.04 3.26 -1.10 2dj8A16 HIS 51 HB3 -1.63 0.12 -0.04 -0.04 3.20 1.61 2dj8A16 HIS 51 HD2 -0.41 -0.03 -0.12 -0.04 6.97 6.37 2dj8A16 HIS 51 HE1 0.01 0.01 0.16 -0.04 7.75 7.89 2dj8A16 HIS 52 H -0.50 0.07 -1.36 -0.55 8.41 6.07 2dj8A16 HIS 52 HA -0.44 0.04 0.31 -0.75 4.63 3.78 2dj8A16 HIS 52 HB2 -0.15 0.32 0.04 -0.04 3.26 3.43 2dj8A16 HIS 52 HB3 -0.15 -0.07 0.11 -0.04 3.20 3.04 2dj8A16 HIS 52 HD2 -0.07 -0.07 0.15 -0.04 6.97 6.93 2dj8A16 HIS 52 HE1 -0.09 -0.10 0.02 -0.04 7.75 7.54 2dj8A16 ILE 53 H -0.33 0.30 -0.56 -0.55 8.25 7.12 2dj8A16 ILE 53 HA -0.08 0.17 0.92 -0.75 4.18 4.43 2dj8A16 ILE 53 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 2dj8A16 ILE 53 HG12 -0.46 0.19 0.06 -0.04 1.49 1.24 2dj8A16 ILE 53 HG13 -0.09 -0.05 -0.41 -0.04 1.21 0.61 2dj8A16 ILE 53 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 2dj8A16 ILE 53 HD13 0.31 -0.04 -0.04 -0.04 0.88 1.08 2dj8A16 CYS 54 H -0.34 0.03 0.02 -0.55 8.50 7.66 2dj8A16 CYS 54 HA -0.00 0.20 0.84 -0.75 4.58 4.86 2dj8A16 CYS 54 HB2 0.12 -0.07 0.02 -0.04 2.97 2.99 2dj8A16 CYS 54 HB3 -0.07 -0.01 -0.06 -0.04 2.97 2.79 2dj8A16 SER 55 H 0.10 0.07 0.07 -0.55 8.46 8.16 2dj8A16 SER 55 HA 0.16 0.16 0.46 -0.75 4.49 4.52 2dj8A16 SER 55 HB2 0.11 -0.08 0.18 -0.04 3.95 4.12 2dj8A16 SER 55 HB3 0.11 0.06 0.03 -0.04 3.93 4.09 2dj8A16 GLY 56 H 0.21 0.10 -0.03 -0.55 8.43 8.16 2dj8A16 GLY 56 HA2 0.37 -0.16 0.23 -0.51 4.01 3.94 2dj8A16 GLY 56 HA3 0.43 0.25 0.79 -0.51 4.01 4.96 2dj8A16 PRO 57 HA -0.03 0.13 0.54 -0.51 4.44 4.57 2dj8A16 PRO 57 HB2 -0.11 0.00 0.04 -0.04 2.28 2.17 2dj8A16 PRO 57 HB3 -0.12 0.35 0.28 -0.04 2.02 2.49 2dj8A16 PRO 57 HG2 -0.27 0.03 0.10 -0.04 2.03 1.85 2dj8A16 PRO 57 HG3 -0.36 -0.02 0.01 -0.04 2.03 1.63 2dj8A16 PRO 57 HD2 -0.34 0.12 0.13 -0.04 3.68 3.55 2dj8A16 PRO 57 HD3 -0.28 -0.05 -0.09 -0.04 3.65 3.19 2dj8A16 SER 58 H -0.06 0.13 -0.15 -0.55 8.46 7.83 2dj8A16 SER 58 HA 0.00 0.10 0.38 -0.75 4.49 4.22 2dj8A16 SER 58 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.87 2dj8A16 SER 58 HB3 -0.03 0.27 -0.03 -0.04 3.93 4.09 2dj8A16 SER 59 H 0.03 0.24 -0.02 -0.55 8.46 8.15 2dj8A16 SER 59 HA 0.03 0.16 0.59 -0.75 4.49 4.51 2dj8A16 SER 59 HB2 0.05 0.09 0.05 -0.04 3.95 4.10 2dj8A16 SER 59 HB3 0.05 0.00 0.12 -0.04 3.93 4.06 2dj8A16 GLY 60 H -0.00 0.26 -0.89 -0.55 8.43 7.26 2dj8A16 GLY 60 HA2 -0.00 0.03 0.09 -0.51 4.01 3.62 2dj8A16 GLY 60 HA3 0.01 0.06 0.09 -0.51 4.01 3.67