============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 16 0.840 -1.948 7.171 -4.974 -99.200 -91.000 TYR 20 0.840 4.663 -7.136 2.358 -99.200 -91.000 PHE 51 1.000 -6.377 15.488 13.155 -99.200 -91.000 HIS 57 0.900 -9.157 9.110 4.063 -99.200 -91.000 TRP 58 1.040 -4.367 2.832 7.050 -99.200 -91.000 TRP6 58 1.020 -2.222 2.226 6.276 -99.200 -91.000 TYR 59 0.840 -9.674 4.213 0.623 -99.200 -91.000 HIS 60 0.900 -10.019 -4.207 2.816 -99.200 -91.000 PHE 61 1.000 -3.501 -5.477 -4.945 -99.200 -91.000 PHE 64 1.000 -5.259 3.247 -4.065 -99.200 -91.000 TRP 65 1.040 -6.322 -1.523 -7.456 -99.200 -91.000 TRP6 65 1.020 -4.826 0.037 -8.402 -99.200 -91.000 HIS 69 0.900 -8.014 7.227 -5.069 -99.200 -91.000 HIS 73 0.900 5.050 4.709 -15.183 -99.200 -91.000 PHE 81 1.000 6.168 -1.614 -7.532 -99.200 -91.000 TRP 86 1.040 9.985 -10.881 -9.663 -99.200 -91.000 TRP6 86 1.020 8.337 -12.031 -10.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmjA17 GLY 1 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.63 2dmjA17 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2dmjA17 SER 2 H -0.00 0.19 0.10 -0.55 8.46 8.20 2dmjA17 SER 2 HA -0.00 0.08 0.59 -0.75 4.49 4.40 2dmjA17 SER 2 HB2 -0.01 -0.05 -0.12 -0.04 3.95 3.73 2dmjA17 SER 2 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2dmjA17 SER 3 H -0.00 0.20 0.16 -0.55 8.46 8.27 2dmjA17 SER 3 HA 0.00 0.20 0.88 -0.75 4.49 4.81 2dmjA17 SER 3 HB2 0.01 0.02 -0.00 -0.04 3.95 3.93 2dmjA17 SER 3 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 2dmjA17 GLY 4 H 0.01 0.18 -0.01 -0.55 8.43 8.07 2dmjA17 GLY 4 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2dmjA17 GLY 4 HA3 0.01 0.06 0.51 -0.51 4.01 4.08 2dmjA17 SER 5 H -0.01 0.16 0.08 -0.55 8.46 8.15 2dmjA17 SER 5 HA -0.04 0.04 0.33 -0.75 4.49 4.07 2dmjA17 SER 5 HB2 0.05 0.15 -0.13 -0.04 3.95 3.99 2dmjA17 SER 5 HB3 0.12 0.02 0.23 -0.04 3.93 4.25 2dmjA17 SER 6 H 0.02 0.04 -0.12 -0.55 8.46 7.85 2dmjA17 SER 6 HA 0.04 0.24 0.86 -0.75 4.49 4.88 2dmjA17 SER 6 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 2dmjA17 SER 6 HB3 0.03 0.13 -0.14 -0.04 3.93 3.91 2dmjA17 GLY 7 H 0.03 0.25 0.15 -0.55 8.43 8.32 2dmjA17 GLY 7 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 2dmjA17 GLY 7 HA3 0.04 0.16 0.47 -0.51 4.01 4.16 2dmjA17 MET 8 H 0.03 0.15 0.14 -0.55 8.47 8.25 2dmjA17 MET 8 HA 0.02 0.19 0.90 -0.75 4.52 4.88 2dmjA17 MET 8 HB2 0.02 0.04 -0.00 -0.04 2.15 2.17 2dmjA17 MET 8 HB3 0.02 -0.01 -0.01 -0.04 2.03 2.00 2dmjA17 MET 8 HG2 0.02 -0.02 -0.23 -0.04 2.63 2.37 2dmjA17 MET 8 HG3 0.02 0.03 -0.09 -0.04 2.56 2.48 2dmjA17 MET 8 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 2dmjA17 ALA 9 H 0.02 0.17 0.09 -0.55 8.40 8.14 2dmjA17 ALA 9 HA 0.01 0.15 0.67 -0.75 4.34 4.41 2dmjA17 ALA 9 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2dmjA17 GLU 10 H 0.01 0.29 0.09 -0.55 8.60 8.44 2dmjA17 GLU 10 HA 0.01 0.10 0.76 -0.75 4.29 4.41 2dmjA17 GLU 10 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2dmjA17 GLU 10 HB3 0.01 0.05 -0.11 -0.04 1.99 1.90 2dmjA17 GLU 10 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2dmjA17 GLU 10 HG3 0.02 -0.05 -0.26 -0.04 2.34 2.00 2dmjA17 SER 11 H 0.00 0.16 0.11 -0.55 8.46 8.18 2dmjA17 SER 11 HA -0.00 0.02 0.31 -0.75 4.49 4.07 2dmjA17 SER 11 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 2dmjA17 SER 11 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 2dmjA17 SER 12 H -0.01 0.22 0.29 -0.55 8.46 8.42 2dmjA17 SER 12 HA -0.01 0.06 0.77 -0.75 4.49 4.55 2dmjA17 SER 12 HB2 -0.01 0.13 -0.23 -0.04 3.95 3.79 2dmjA17 SER 12 HB3 -0.03 0.02 0.02 -0.04 3.93 3.91 2dmjA17 ASP 13 H -0.02 0.14 0.15 -0.55 8.40 8.11 2dmjA17 ASP 13 HA -0.04 0.26 0.93 -0.75 4.63 5.03 2dmjA17 ASP 13 HB2 -0.03 0.02 0.18 -0.04 2.71 2.84 2dmjA17 ASP 13 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 2dmjA17 LYS 14 H -0.04 -0.05 -0.04 -0.55 8.42 7.74 2dmjA17 LYS 14 HA -0.06 0.15 0.61 -0.75 4.32 4.26 2dmjA17 LYS 14 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 2dmjA17 LYS 14 HB3 -0.04 0.08 0.24 -0.04 1.79 2.04 2dmjA17 LYS 14 HG2 -0.02 -0.19 0.05 -0.04 1.46 1.26 2dmjA17 LYS 14 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2dmjA17 LYS 14 HD2 0.01 0.07 -0.13 -0.04 1.69 1.61 2dmjA17 LYS 14 HD3 -0.01 0.02 0.12 -0.04 1.68 1.76 2dmjA17 LYS 14 HE2 0.00 -0.11 0.02 -0.04 2.99 2.86 2dmjA17 LYS 14 HE3 0.00 0.19 0.06 -0.04 2.99 3.21 2dmjA17 LEU 15 H -0.17 0.13 0.25 -0.55 8.37 8.04 2dmjA17 LEU 15 HA -0.25 0.23 0.96 -0.75 4.35 4.54 2dmjA17 LEU 15 HB2 -0.54 -0.04 0.15 -0.04 1.64 1.17 2dmjA17 LEU 15 HB3 -0.93 -0.00 0.01 -0.04 1.64 0.68 2dmjA17 LEU 15 HG -0.20 0.07 -0.15 -0.04 1.64 1.32 2dmjA17 LEU 15 HD13 -0.20 -0.00 0.01 -0.04 0.93 0.69 2dmjA17 LEU 15 HD23 -0.23 0.00 0.06 -0.04 0.89 0.68 2dmjA17 TYR 16 H -0.20 0.07 0.22 -0.55 8.29 7.84 2dmjA17 TYR 16 HA -0.05 0.53 1.07 -0.75 4.56 5.35 2dmjA17 TYR 16 HB2 -0.07 -0.12 0.00 -0.04 3.06 2.84 2dmjA17 TYR 16 HB3 -0.12 0.01 0.10 -0.04 2.98 2.93 2dmjA17 TYR 16 HD2 0.05 0.04 -0.10 -0.04 7.15 7.10 2dmjA17 TYR 16 HE2 -0.20 0.00 -0.07 -0.04 6.85 6.54 2dmjA17 ARG 17 H 0.05 0.29 0.23 -0.55 8.46 8.47 2dmjA17 ARG 17 HA 0.03 0.11 0.90 -0.75 4.34 4.63 2dmjA17 ARG 17 HB2 -0.03 0.05 -0.20 -0.04 1.90 1.68 2dmjA17 ARG 17 HB3 -0.09 -0.06 0.03 -0.04 1.80 1.64 2dmjA17 ARG 17 HG2 0.06 -0.03 -0.33 -0.04 1.67 1.34 2dmjA17 ARG 17 HG3 0.03 0.13 -0.03 -0.04 1.67 1.75 2dmjA17 ARG 17 HD2 -0.01 -0.04 -0.11 -0.04 3.22 3.02 2dmjA17 ARG 17 HD3 0.06 -0.02 -0.12 -0.04 3.22 3.11 2dmjA17 VAL 18 H 0.04 0.32 0.03 -0.55 8.24 8.08 2dmjA17 VAL 18 HA 0.06 0.27 1.05 -0.75 4.13 4.75 2dmjA17 VAL 18 HB 0.01 -0.09 -0.06 -0.04 2.12 1.94 2dmjA17 VAL 18 HG13 0.05 0.00 -0.25 -0.04 0.97 0.73 2dmjA17 VAL 18 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 2dmjA17 GLU 19 H 0.05 0.42 0.27 -0.55 8.60 8.80 2dmjA17 GLU 19 HA -0.27 0.06 0.51 -0.75 4.29 3.82 2dmjA17 GLU 19 HB2 -0.02 -0.02 0.00 -0.04 2.09 2.02 2dmjA17 GLU 19 HB3 0.01 0.18 -0.21 -0.04 1.99 1.93 2dmjA17 GLU 19 HG2 0.22 -0.01 -0.15 -0.04 2.34 2.35 2dmjA17 GLU 19 HG3 0.10 -0.00 -0.35 -0.04 2.34 2.04 2dmjA17 TYR 20 H -0.42 0.13 0.07 -0.55 8.29 7.51 2dmjA17 TYR 20 HA -0.01 0.12 0.34 -0.75 4.56 4.26 2dmjA17 TYR 20 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 2dmjA17 TYR 20 HB3 -0.02 0.04 -0.08 -0.04 2.98 2.89 2dmjA17 TYR 20 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.02 2dmjA17 TYR 20 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 2dmjA17 ALA 21 H 0.04 0.66 0.44 -0.55 8.40 8.99 2dmjA17 ALA 21 HA -0.17 0.00 0.36 -0.75 4.34 3.77 2dmjA17 ALA 21 HB3 -0.13 -0.04 0.08 -0.04 1.41 1.28 2dmjA17 LYS 22 H -0.15 0.07 0.22 -0.55 8.42 8.00 2dmjA17 LYS 22 HA -0.02 0.22 0.86 -0.75 4.32 4.62 2dmjA17 LYS 22 HB2 -0.06 -0.06 0.17 -0.04 1.87 1.88 2dmjA17 LYS 22 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 2dmjA17 LYS 22 HG2 0.00 0.11 -0.06 -0.04 1.46 1.47 2dmjA17 LYS 22 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2dmjA17 LYS 22 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 2dmjA17 LYS 22 HD3 0.02 0.07 0.04 -0.04 1.68 1.76 2dmjA17 LYS 22 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 2dmjA17 LYS 22 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 2dmjA17 SER 23 H -0.15 0.08 0.19 -0.55 8.46 8.03 2dmjA17 SER 23 HA -0.07 0.22 0.88 -0.75 4.49 4.77 2dmjA17 SER 23 HB2 -0.07 0.05 -0.01 -0.04 3.95 3.88 2dmjA17 SER 23 HB3 -0.05 0.11 -0.05 -0.04 3.93 3.90 2dmjA17 GLY 24 H -0.06 0.19 0.05 -0.55 8.43 8.06 2dmjA17 GLY 24 HA2 -0.10 0.35 0.36 -0.51 4.01 4.10 2dmjA17 GLY 24 HA3 -0.06 -0.03 0.35 -0.51 4.01 3.77 2dmjA17 ARG 25 H -0.14 0.31 -0.68 -0.55 8.46 7.40 2dmjA17 ARG 25 HA -0.07 0.22 0.78 -0.75 4.34 4.52 2dmjA17 ARG 25 HB2 -0.06 0.04 -0.01 -0.04 1.90 1.83 2dmjA17 ARG 25 HB3 -0.06 -0.03 -0.07 -0.04 1.80 1.60 2dmjA17 ARG 25 HG2 -0.12 -0.07 -0.01 -0.04 1.67 1.44 2dmjA17 ARG 25 HG3 -0.15 0.02 -0.02 -0.04 1.67 1.48 2dmjA17 ARG 25 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 2dmjA17 ARG 25 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.13 2dmjA17 ALA 26 H -0.26 0.06 0.13 -0.55 8.40 7.78 2dmjA17 ALA 26 HA -0.14 0.01 0.46 -0.75 4.34 3.91 2dmjA17 ALA 26 HB3 -0.84 0.01 0.13 -0.04 1.41 0.67 2dmjA17 SER 27 H -0.03 0.07 0.23 -0.55 8.46 8.18 2dmjA17 SER 27 HA -0.06 0.13 0.91 -0.75 4.49 4.72 2dmjA17 SER 27 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.88 2dmjA17 SER 27 HB3 -0.03 -0.01 0.15 -0.04 3.93 3.99 2dmjA17 CYS 28 H -0.03 0.41 0.32 -0.55 8.50 8.64 2dmjA17 CYS 28 HA -0.18 0.46 1.03 -0.75 4.58 5.13 2dmjA17 CYS 28 HB2 -0.25 0.10 -0.01 -0.04 2.97 2.78 2dmjA17 CYS 28 HB3 0.09 -0.21 0.24 -0.04 2.97 3.05 2dmjA17 LYS 29 H -0.47 0.44 0.21 -0.55 8.42 8.04 2dmjA17 LYS 29 HA -0.05 0.21 0.75 -0.75 4.32 4.47 2dmjA17 LYS 29 HB2 -0.41 0.03 0.10 -0.04 1.87 1.55 2dmjA17 LYS 29 HB3 -0.01 0.05 0.19 -0.04 1.79 1.98 2dmjA17 LYS 29 HG2 -0.37 -0.03 -0.10 -0.04 1.46 0.91 2dmjA17 LYS 29 HG3 -0.66 0.01 0.01 -0.04 1.46 0.79 2dmjA17 LYS 29 HD2 -0.14 0.03 0.01 -0.04 1.69 1.54 2dmjA17 LYS 29 HD3 -0.15 0.02 -0.11 -0.04 1.68 1.40 2dmjA17 LYS 29 HE2 -0.33 -0.01 -0.04 -0.04 2.99 2.57 2dmjA17 LYS 29 HE3 -0.36 0.01 -0.03 -0.04 2.99 2.57 2dmjA17 LYS 30 H 0.12 -0.18 -0.49 -0.55 8.42 7.31 2dmjA17 LYS 30 HA 0.15 0.34 0.88 -0.75 4.32 4.93 2dmjA17 LYS 30 HB2 0.28 0.11 -0.13 -0.04 1.87 2.09 2dmjA17 LYS 30 HB3 0.28 -0.24 0.08 -0.04 1.79 1.87 2dmjA17 LYS 30 HG2 0.12 -0.13 -0.02 -0.04 1.46 1.39 2dmjA17 LYS 30 HG3 0.11 0.06 -0.37 -0.04 1.46 1.22 2dmjA17 LYS 30 HD2 0.04 0.09 0.04 -0.04 1.69 1.82 2dmjA17 LYS 30 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 2dmjA17 LYS 30 HE2 0.00 0.10 -0.13 -0.04 2.99 2.92 2dmjA17 LYS 30 HE3 0.04 -0.05 -0.09 -0.04 2.99 2.85 2dmjA17 CYS 31 H 0.16 -0.11 0.11 -0.55 8.50 8.11 2dmjA17 CYS 31 HA 0.07 0.30 0.78 -0.75 4.58 4.97 2dmjA17 CYS 31 HB2 0.06 0.11 0.04 -0.04 2.97 3.14 2dmjA17 CYS 31 HB3 0.11 -0.02 0.02 -0.04 2.97 3.04 2dmjA17 SER 32 H 0.08 -0.19 -0.02 -0.55 8.46 7.78 2dmjA17 SER 32 HA 0.02 0.20 0.41 -0.75 4.49 4.38 2dmjA17 SER 32 HB2 0.03 -0.02 -0.27 -0.04 3.95 3.65 2dmjA17 SER 32 HB3 0.03 0.23 0.34 -0.04 3.93 4.50 2dmjA17 GLU 33 H 0.09 -0.07 0.15 -0.55 8.60 8.23 2dmjA17 GLU 33 HA 0.05 0.29 0.83 -0.75 4.29 4.71 2dmjA17 GLU 33 HB2 0.21 -0.13 -0.11 -0.04 2.09 2.02 2dmjA17 GLU 33 HB3 0.08 0.03 0.06 -0.04 1.99 2.12 2dmjA17 GLU 33 HG2 0.06 0.08 -0.84 -0.04 2.34 1.60 2dmjA17 GLU 33 HG3 0.04 -0.05 -0.16 -0.04 2.34 2.13 2dmjA17 SER 34 H 0.05 0.19 0.10 -0.55 8.46 8.25 2dmjA17 SER 34 HA -0.00 0.13 0.76 -0.75 4.49 4.63 2dmjA17 SER 34 HB2 -0.01 0.19 -0.05 -0.04 3.95 4.04 2dmjA17 SER 34 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2dmjA17 ILE 35 H -0.05 0.39 0.17 -0.55 8.25 8.21 2dmjA17 ILE 35 HA 0.22 -0.01 0.39 -0.75 4.18 4.02 2dmjA17 ILE 35 HB -0.19 0.17 0.05 -0.04 1.89 1.89 2dmjA17 ILE 35 HG12 -0.75 -0.15 -0.16 -0.04 1.49 0.39 2dmjA17 ILE 35 HG13 -0.28 -0.06 -0.18 -0.04 1.21 0.65 2dmjA17 ILE 35 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.68 2dmjA17 ILE 35 HD13 -0.19 -0.00 -0.41 -0.04 0.88 0.23 2dmjA17 PRO 36 HA -0.00 0.07 0.40 -0.51 4.44 4.39 2dmjA17 PRO 36 HB2 0.01 0.15 -0.05 -0.04 2.28 2.34 2dmjA17 PRO 36 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 2dmjA17 PRO 36 HG2 0.06 -0.04 -0.04 -0.04 2.03 1.98 2dmjA17 PRO 36 HG3 0.06 0.03 0.04 -0.04 2.03 2.12 2dmjA17 PRO 36 HD2 0.19 -0.03 0.15 -0.04 3.68 3.95 2dmjA17 PRO 36 HD3 0.14 0.23 0.21 -0.04 3.65 4.19 2dmjA17 LYS 37 H -0.02 0.10 0.08 -0.55 8.42 8.03 2dmjA17 LYS 37 HA -0.06 0.03 0.15 -0.75 4.32 3.69 2dmjA17 LYS 37 HB2 -0.04 -0.17 -0.01 -0.04 1.87 1.60 2dmjA17 LYS 37 HB3 -0.03 0.03 0.01 -0.04 1.79 1.75 2dmjA17 LYS 37 HG2 -0.03 0.05 -0.20 -0.04 1.46 1.24 2dmjA17 LYS 37 HG3 -0.04 -0.03 -0.41 -0.04 1.46 0.93 2dmjA17 LYS 37 HD2 -0.04 -0.01 0.18 -0.04 1.69 1.78 2dmjA17 LYS 37 HD3 -0.03 -0.07 0.02 -0.04 1.68 1.56 2dmjA17 LYS 37 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.87 2dmjA17 LYS 37 HE3 -0.02 0.11 0.12 -0.04 2.99 3.15 2dmjA17 ASP 38 H -0.03 0.35 -0.13 -0.55 8.40 8.05 2dmjA17 ASP 38 HA 0.02 0.19 0.24 -0.75 4.63 4.33 2dmjA17 ASP 38 HB2 -0.03 -0.03 -0.14 -0.04 2.71 2.47 2dmjA17 ASP 38 HB3 -0.03 0.09 0.07 -0.04 2.70 2.79 2dmjA17 SER 39 H 0.02 0.09 -0.24 -0.55 8.46 7.78 2dmjA17 SER 39 HA 0.05 0.20 0.86 -0.75 4.49 4.85 2dmjA17 SER 39 HB2 0.07 -0.07 -0.02 -0.04 3.95 3.89 2dmjA17 SER 39 HB3 0.03 0.13 -0.37 -0.04 3.93 3.68 2dmjA17 LEU 40 H 0.07 0.17 0.10 -0.55 8.37 8.15 2dmjA17 LEU 40 HA 0.08 0.10 0.58 -0.75 4.35 4.35 2dmjA17 LEU 40 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 2dmjA17 LEU 40 HB3 -0.11 -0.03 0.20 -0.04 1.64 1.66 2dmjA17 LEU 40 HG -0.05 0.02 -0.21 -0.04 1.64 1.36 2dmjA17 LEU 40 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.76 2dmjA17 LEU 40 HD23 -0.67 -0.00 -0.03 -0.04 0.89 0.15 2dmjA17 ARG 41 H 0.09 0.36 0.30 -0.55 8.46 8.65 2dmjA17 ARG 41 HA 0.21 0.05 0.93 -0.75 4.34 4.78 2dmjA17 ARG 41 HB2 0.19 0.03 0.04 -0.04 1.90 2.12 2dmjA17 ARG 41 HB3 0.08 -0.04 -0.19 -0.04 1.80 1.61 2dmjA17 ARG 41 HG2 0.06 0.10 0.15 -0.04 1.67 1.93 2dmjA17 ARG 41 HG3 0.38 0.06 -0.19 -0.04 1.67 1.87 2dmjA17 ARG 41 HD2 -0.24 0.00 -0.07 -0.04 3.22 2.86 2dmjA17 ARG 41 HD3 -0.19 0.02 -0.05 -0.04 3.22 2.96 2dmjA17 MET 42 H 0.23 0.54 0.29 -0.55 8.47 8.98 2dmjA17 MET 42 HA 0.08 0.25 0.99 -0.75 4.52 5.08 2dmjA17 MET 42 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.04 2dmjA17 MET 42 HB3 -0.42 0.00 0.03 -0.04 2.03 1.60 2dmjA17 MET 42 HG2 -0.24 -0.00 -0.16 -0.04 2.63 2.19 2dmjA17 MET 42 HG3 -0.06 -0.11 -0.35 -0.04 2.56 1.99 2dmjA17 MET 42 HE3 -0.89 -0.00 -0.10 -0.04 2.10 1.07 2dmjA17 ALA 43 H 0.03 0.09 0.24 -0.55 8.40 8.21 2dmjA17 ALA 43 HA -0.17 0.40 1.01 -0.75 4.34 4.83 2dmjA17 ALA 43 HB3 -0.75 -0.02 -0.05 -0.04 1.41 0.55 2dmjA17 ILE 44 H -0.11 0.38 0.30 -0.55 8.25 8.27 2dmjA17 ILE 44 HA -0.01 0.32 1.01 -0.75 4.18 4.74 2dmjA17 ILE 44 HB 0.12 -0.04 0.10 -0.04 1.89 2.03 2dmjA17 ILE 44 HG12 0.29 0.04 -0.11 -0.04 1.49 1.67 2dmjA17 ILE 44 HG13 0.39 -0.12 -0.65 -0.04 1.21 0.80 2dmjA17 ILE 44 HG23 -0.15 0.01 -0.21 -0.04 0.93 0.55 2dmjA17 ILE 44 HD13 -0.44 -0.00 -0.12 -0.04 0.88 0.27 2dmjA17 MET 45 H -0.18 0.47 0.21 -0.55 8.47 8.43 2dmjA17 MET 45 HA -0.16 0.06 0.65 -0.75 4.52 4.31 2dmjA17 MET 45 HB2 -0.15 0.04 0.24 -0.04 2.15 2.24 2dmjA17 MET 45 HB3 -0.12 -0.01 0.00 -0.04 2.03 1.87 2dmjA17 MET 45 HG2 -0.15 -0.06 -0.14 -0.04 2.63 2.23 2dmjA17 MET 45 HG3 -0.12 0.11 -0.07 -0.04 2.56 2.44 2dmjA17 MET 45 HE3 -0.16 -0.02 -0.27 -0.04 2.10 1.60 2dmjA17 VAL 46 H -0.24 0.40 0.29 -0.55 8.24 8.14 2dmjA17 VAL 46 HA -0.14 0.22 0.91 -0.75 4.13 4.36 2dmjA17 VAL 46 HB -0.21 -0.02 0.11 -0.04 2.12 1.96 2dmjA17 VAL 46 HG13 -0.19 0.01 -0.19 -0.04 0.97 0.57 2dmjA17 VAL 46 HG23 -0.94 0.02 -0.04 -0.04 0.95 -0.04 2dmjA17 GLN 47 H -0.08 0.19 0.14 -0.55 8.47 8.18 2dmjA17 GLN 47 HA -0.01 0.17 1.00 -0.75 4.36 4.76 2dmjA17 GLN 47 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.01 2dmjA17 GLN 47 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 2dmjA17 GLN 47 HG2 0.02 0.04 -0.17 -0.04 2.40 2.25 2dmjA17 GLN 47 HG3 -0.00 -0.05 -0.11 -0.04 2.39 2.19 2dmjA17 GLN 47 HE21 0.02 -0.13 -0.10 -0.04 6.97 6.71 2dmjA17 GLN 47 HE22 0.02 0.13 -0.06 -0.04 7.69 7.74 2dmjA17 SER 48 H 0.06 0.43 0.27 -0.55 8.46 8.67 2dmjA17 SER 48 HA 0.06 0.16 0.70 -0.75 4.49 4.65 2dmjA17 SER 48 HB2 0.08 0.03 0.04 -0.04 3.95 4.05 2dmjA17 SER 48 HB3 0.19 -0.01 0.11 -0.04 3.93 4.17 2dmjA17 PRO 49 HA 0.03 0.13 0.41 -0.51 4.44 4.50 2dmjA17 PRO 49 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 2dmjA17 PRO 49 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 2dmjA17 PRO 49 HG2 0.04 -0.02 0.09 -0.04 2.03 2.11 2dmjA17 PRO 49 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 2dmjA17 PRO 49 HD2 0.07 0.01 0.27 -0.04 3.68 3.99 2dmjA17 PRO 49 HD3 0.05 0.27 0.28 -0.04 3.65 4.20 2dmjA17 MET 50 H 0.08 -0.02 -0.14 -0.55 8.47 7.84 2dmjA17 MET 50 HA 0.05 0.17 0.68 -0.75 4.52 4.67 2dmjA17 MET 50 HB2 0.10 -0.08 0.07 -0.04 2.15 2.20 2dmjA17 MET 50 HB3 0.08 0.01 -0.01 -0.04 2.03 2.08 2dmjA17 MET 50 HG2 0.05 -0.06 -0.04 -0.04 2.63 2.54 2dmjA17 MET 50 HG3 0.05 0.00 0.00 -0.04 2.56 2.57 2dmjA17 MET 50 HE3 0.02 0.04 -0.13 -0.04 2.10 1.98 2dmjA17 PHE 51 H 0.21 -0.12 -0.12 -0.55 8.34 7.75 2dmjA17 PHE 51 HA 0.01 0.10 0.45 -0.75 4.62 4.42 2dmjA17 PHE 51 HB2 0.02 -0.05 0.04 -0.04 3.15 3.12 2dmjA17 PHE 51 HB3 0.01 0.05 -0.07 -0.04 3.06 3.01 2dmjA17 PHE 51 HD2 0.01 -0.00 -0.15 -0.04 7.28 7.09 2dmjA17 PHE 51 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 2dmjA17 PHE 51 HZ 0.01 0.05 -0.03 -0.04 7.32 7.31 2dmjA17 ASP 52 H -0.99 0.10 0.05 -0.55 8.40 7.01 2dmjA17 ASP 52 HA -0.09 0.27 0.75 -0.75 4.63 4.80 2dmjA17 ASP 52 HB2 -0.37 -0.04 0.15 -0.04 2.71 2.41 2dmjA17 ASP 52 HB3 -0.15 -0.00 0.20 -0.04 2.70 2.71 2dmjA17 GLY 53 H 0.13 0.29 -0.52 -0.55 8.43 7.79 2dmjA17 GLY 53 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 2dmjA17 GLY 53 HA3 0.13 0.05 0.41 -0.51 4.01 4.09 2dmjA17 LYS 54 H 0.08 0.13 0.14 -0.55 8.42 8.22 2dmjA17 LYS 54 HA 0.01 0.16 1.10 -0.75 4.32 4.83 2dmjA17 LYS 54 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.80 2dmjA17 LYS 54 HB3 -0.06 0.01 -0.02 -0.04 1.79 1.68 2dmjA17 LYS 54 HG2 -0.04 0.03 -0.49 -0.04 1.46 0.91 2dmjA17 LYS 54 HG3 -0.01 -0.08 -0.16 -0.04 1.46 1.16 2dmjA17 LYS 54 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 2dmjA17 LYS 54 HD3 -0.08 -0.01 -0.28 -0.04 1.68 1.27 2dmjA17 LYS 54 HE2 -0.04 -0.04 -0.14 -0.04 2.99 2.73 2dmjA17 LYS 54 HE3 -0.07 0.03 -0.10 -0.04 2.99 2.82 2dmjA17 VAL 55 H -0.08 0.57 0.28 -0.55 8.24 8.47 2dmjA17 VAL 55 HA -0.09 0.21 0.88 -0.75 4.13 4.38 2dmjA17 VAL 55 HB -0.06 0.05 -0.03 -0.04 2.12 2.04 2dmjA17 VAL 55 HG13 -0.21 0.04 -0.24 -0.04 0.97 0.51 2dmjA17 VAL 55 HG23 0.12 -0.01 -0.07 -0.04 0.95 0.94 2dmjA17 PRO 56 HA -0.25 0.11 0.43 -0.51 4.44 4.22 2dmjA17 PRO 56 HB2 -0.64 -0.01 -0.01 -0.04 2.28 1.59 2dmjA17 PRO 56 HB3 -0.27 0.04 0.03 -0.04 2.02 1.77 2dmjA17 PRO 56 HG2 -0.03 -0.00 0.16 -0.04 2.03 2.11 2dmjA17 PRO 56 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 2dmjA17 PRO 56 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 2dmjA17 PRO 56 HD3 -0.08 0.18 0.12 -0.04 3.65 3.83 2dmjA17 HIS 57 H -0.13 0.69 0.44 -0.55 8.41 8.87 2dmjA17 HIS 57 HA -0.23 0.10 0.83 -0.75 4.63 4.57 2dmjA17 HIS 57 HB2 0.02 0.08 0.28 -0.04 3.26 3.59 2dmjA17 HIS 57 HB3 -0.05 -0.02 0.00 -0.04 3.20 3.08 2dmjA17 HIS 57 HD2 -0.11 -0.02 -0.53 -0.04 6.97 6.27 2dmjA17 HIS 57 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 2dmjA17 TRP 58 H -0.11 0.20 0.23 -0.55 7.97 7.74 2dmjA17 TRP 58 HA -0.02 0.31 0.87 -0.75 4.62 5.02 2dmjA17 TRP 58 HB2 -0.19 0.23 0.19 -0.04 3.23 3.43 2dmjA17 TRP 58 HB3 -0.12 -0.05 0.01 -0.04 3.23 3.03 2dmjA17 TRP 58 HD1 -0.10 0.01 0.11 -0.04 7.22 7.19 2dmjA17 TRP 58 HE1 -0.04 0.00 0.02 -0.04 10.20 10.14 2dmjA17 TRP 58 HE3 -0.01 0.09 -0.15 -0.04 7.59 7.49 2dmjA17 TRP 58 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2dmjA17 TRP 58 HZ3 -0.00 0.07 -0.16 -0.04 7.13 6.99 2dmjA17 TRP 58 HH2 -0.00 -0.00 -0.09 -0.04 7.19 7.05 2dmjA17 TYR 59 H 0.33 0.74 0.35 -0.55 8.29 9.16 2dmjA17 TYR 59 HA 0.06 -0.03 0.86 -0.75 4.56 4.70 2dmjA17 TYR 59 HB2 0.28 0.08 -0.06 -0.04 3.06 3.32 2dmjA17 TYR 59 HB3 0.13 -0.09 -0.09 -0.04 2.98 2.88 2dmjA17 TYR 59 HD2 0.07 -0.05 -0.21 -0.04 7.15 6.91 2dmjA17 TYR 59 HE2 0.07 0.11 -0.34 -0.04 6.85 6.65 2dmjA17 HIS 60 H 0.18 0.07 0.14 -0.55 8.41 8.26 2dmjA17 HIS 60 HA 0.18 0.17 0.46 -0.75 4.63 4.69 2dmjA17 HIS 60 HB2 0.16 -0.11 0.20 -0.04 3.26 3.47 2dmjA17 HIS 60 HB3 0.16 -0.01 0.09 -0.04 3.20 3.41 2dmjA17 HIS 60 HD2 0.09 0.05 0.01 -0.04 6.97 7.08 2dmjA17 HIS 60 HE1 0.04 -0.01 -0.21 -0.04 7.75 7.53 2dmjA17 PHE 61 H 0.40 0.32 0.28 -0.55 8.34 8.78 2dmjA17 PHE 61 HA 0.06 0.08 0.30 -0.75 4.62 4.30 2dmjA17 PHE 61 HB2 0.14 0.31 0.19 -0.04 3.15 3.74 2dmjA17 PHE 61 HB3 0.17 -0.08 0.09 -0.04 3.06 3.19 2dmjA17 PHE 61 HD2 0.14 -0.02 -0.09 -0.04 7.28 7.27 2dmjA17 PHE 61 HE2 0.18 -0.01 -0.07 -0.04 7.38 7.44 2dmjA17 PHE 61 HZ 0.15 0.04 -0.26 -0.04 7.32 7.21 2dmjA17 SER 62 H 0.30 -0.08 -0.50 -0.55 8.46 7.64 2dmjA17 SER 62 HA 0.30 0.23 0.63 -0.75 4.49 4.91 2dmjA17 SER 62 HB2 0.20 0.08 0.01 -0.04 3.95 4.20 2dmjA17 SER 62 HB3 0.16 -0.15 0.06 -0.04 3.93 3.97 2dmjA17 CYS 63 H 0.23 -0.06 -0.04 -0.55 8.50 8.09 2dmjA17 CYS 63 HA 0.13 0.10 0.35 -0.75 4.58 4.40 2dmjA17 CYS 63 HB2 0.33 -0.13 0.20 -0.04 2.97 3.33 2dmjA17 CYS 63 HB3 0.27 0.05 0.00 -0.04 2.97 3.24 2dmjA17 PHE 64 H 0.18 0.63 -0.33 -0.55 8.34 8.27 2dmjA17 PHE 64 HA -0.31 -0.02 0.20 -0.75 4.62 3.74 2dmjA17 PHE 64 HB2 -0.17 -0.04 -0.17 -0.04 3.15 2.73 2dmjA17 PHE 64 HB3 -0.79 0.14 -0.17 -0.04 3.06 2.20 2dmjA17 PHE 64 HD2 -0.75 0.03 -0.34 -0.04 7.28 6.17 2dmjA17 PHE 64 HE2 -0.45 0.18 -0.14 -0.04 7.38 6.93 2dmjA17 PHE 64 HZ -1.44 -0.02 -0.11 -0.04 7.32 5.70 2dmjA17 TRP 65 H -0.02 0.33 -0.64 -0.55 7.97 7.09 2dmjA17 TRP 65 HA 0.05 0.05 0.52 -0.75 4.62 4.48 2dmjA17 TRP 65 HB2 -0.05 0.11 0.10 -0.04 3.23 3.35 2dmjA17 TRP 65 HB3 -0.04 0.00 -0.04 -0.04 3.23 3.11 2dmjA17 TRP 65 HD1 -0.31 -0.09 0.27 -0.04 7.22 7.04 2dmjA17 TRP 65 HE1 -1.10 -0.12 0.01 -0.04 10.20 8.95 2dmjA17 TRP 65 HE3 0.04 -0.03 -0.10 -0.04 7.59 7.47 2dmjA17 TRP 65 HZ2 -0.20 -0.07 -0.07 -0.04 7.44 7.06 2dmjA17 TRP 65 HZ3 -0.01 -0.13 0.13 -0.04 7.13 7.08 2dmjA17 TRP 65 HH2 -0.15 -0.09 -0.01 -0.04 7.19 6.90 2dmjA17 LYS 66 H 0.13 0.33 0.01 -0.55 8.42 8.34 2dmjA17 LYS 66 HA 0.06 0.04 0.33 -0.75 4.32 3.99 2dmjA17 LYS 66 HB2 0.03 0.00 0.17 -0.04 1.87 2.04 2dmjA17 LYS 66 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.76 2dmjA17 LYS 66 HG2 0.12 0.17 -0.12 -0.04 1.46 1.59 2dmjA17 LYS 66 HG3 0.09 -0.17 -0.07 -0.04 1.46 1.26 2dmjA17 LYS 66 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 2dmjA17 LYS 66 HD3 0.07 0.06 -0.06 -0.04 1.68 1.71 2dmjA17 LYS 66 HE2 0.08 -0.08 -0.10 -0.04 2.99 2.84 2dmjA17 LYS 66 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 2dmjA17 VAL 67 H -0.14 0.38 -0.20 -0.55 8.24 7.74 2dmjA17 VAL 67 HA -0.15 0.01 0.32 -0.75 4.13 3.55 2dmjA17 VAL 67 HB -0.45 0.00 -0.05 -0.04 2.12 1.58 2dmjA17 VAL 67 HG13 -0.29 -0.02 -0.04 -0.04 0.97 0.58 2dmjA17 VAL 67 HG23 -0.62 -0.08 -0.08 -0.04 0.95 0.13 2dmjA17 GLY 68 H -0.14 0.12 -0.62 -0.55 8.43 7.24 2dmjA17 GLY 68 HA2 -0.01 0.13 0.24 -0.51 4.01 3.86 2dmjA17 GLY 68 HA3 -0.12 0.14 0.89 -0.51 4.01 4.41 2dmjA17 HIS 69 H -0.10 0.22 0.09 -0.55 8.41 8.08 2dmjA17 HIS 69 HA -0.08 0.14 0.83 -0.75 4.63 4.77 2dmjA17 HIS 69 HB2 -1.03 0.26 0.16 -0.04 3.26 2.60 2dmjA17 HIS 69 HB3 -0.49 -0.06 0.01 -0.04 3.20 2.62 2dmjA17 HIS 69 HD2 -0.07 0.05 -0.01 -0.04 6.97 6.90 2dmjA17 HIS 69 HE1 -0.28 -0.03 -0.09 -0.04 7.75 7.31 2dmjA17 SER 70 H 0.16 0.25 0.01 -0.55 8.46 8.33 2dmjA17 SER 70 HA 0.42 0.13 0.49 -0.75 4.49 4.78 2dmjA17 SER 70 HB2 0.09 -0.00 -0.03 -0.04 3.95 3.97 2dmjA17 SER 70 HB3 0.11 0.10 0.04 -0.04 3.93 4.13 2dmjA17 ILE 71 H 0.26 0.30 0.06 -0.55 8.25 8.32 2dmjA17 ILE 71 HA 0.10 0.11 0.80 -0.75 4.18 4.44 2dmjA17 ILE 71 HB 0.24 0.04 0.06 -0.04 1.89 2.20 2dmjA17 ILE 71 HG12 -0.36 -0.04 -0.17 -0.04 1.49 0.88 2dmjA17 ILE 71 HG13 -0.01 0.16 -0.77 -0.04 1.21 0.54 2dmjA17 ILE 71 HG23 0.02 -0.06 -0.30 -0.04 0.93 0.56 2dmjA17 ILE 71 HD13 -0.53 -0.01 -0.11 -0.04 0.88 0.18 2dmjA17 ARG 72 H 0.04 0.18 -0.01 -0.55 8.46 8.11 2dmjA17 ARG 72 HA -0.15 0.13 0.34 -0.75 4.34 3.91 2dmjA17 ARG 72 HB2 0.03 -0.09 0.14 -0.04 1.90 1.94 2dmjA17 ARG 72 HB3 -0.18 0.03 -0.00 -0.04 1.80 1.60 2dmjA17 ARG 72 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 2dmjA17 ARG 72 HG3 0.03 0.01 0.03 -0.04 1.67 1.69 2dmjA17 ARG 72 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2dmjA17 ARG 72 HD3 -0.11 0.02 0.02 -0.04 3.22 3.11 2dmjA17 HIS 73 H 0.03 0.08 -0.12 -0.55 8.41 7.86 2dmjA17 HIS 73 HA -0.09 0.34 0.93 -0.75 4.63 5.06 2dmjA17 HIS 73 HB2 -0.04 -0.02 0.19 -0.04 3.26 3.34 2dmjA17 HIS 73 HB3 -0.09 -0.09 0.11 -0.04 3.20 3.09 2dmjA17 HIS 73 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.82 2dmjA17 HIS 73 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2dmjA17 PRO 74 HA -0.07 -0.04 0.39 -0.51 4.44 4.21 2dmjA17 PRO 74 HB2 -0.15 0.02 -0.03 -0.04 2.28 2.08 2dmjA17 PRO 74 HB3 0.00 0.09 0.02 -0.04 2.02 2.08 2dmjA17 PRO 74 HG2 -0.40 0.02 -0.06 -0.04 2.03 1.55 2dmjA17 PRO 74 HG3 -0.02 0.15 -0.07 -0.04 2.03 2.04 2dmjA17 PRO 74 HD2 -0.15 0.13 0.18 -0.04 3.68 3.79 2dmjA17 PRO 74 HD3 -0.08 0.46 -0.17 -0.04 3.65 3.82 2dmjA17 ASP 75 H -0.36 0.05 -0.60 -0.55 8.40 6.95 2dmjA17 ASP 75 HA -0.95 0.09 0.52 -0.75 4.63 3.54 2dmjA17 ASP 75 HB2 -0.50 0.05 0.03 -0.04 2.71 2.24 2dmjA17 ASP 75 HB3 -0.18 -0.03 0.03 -0.04 2.70 2.49 2dmjA17 VAL 76 H -0.08 0.06 -0.08 -0.55 8.24 7.60 2dmjA17 VAL 76 HA -0.00 0.21 0.86 -0.75 4.13 4.45 2dmjA17 VAL 76 HB -0.02 0.04 0.03 -0.04 2.12 2.13 2dmjA17 VAL 76 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.81 2dmjA17 VAL 76 HG23 -0.03 0.00 0.06 -0.04 0.95 0.94 2dmjA17 GLU 77 H 0.00 0.34 0.16 -0.55 8.60 8.55 2dmjA17 GLU 77 HA 0.05 0.09 0.52 -0.75 4.29 4.19 2dmjA17 GLU 77 HB2 0.08 -0.03 0.05 -0.04 2.09 2.14 2dmjA17 GLU 77 HB3 0.21 -0.01 -0.02 -0.04 1.99 2.13 2dmjA17 GLU 77 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 2dmjA17 GLU 77 HG3 0.09 0.07 0.14 -0.04 2.34 2.59 2dmjA17 VAL 78 H 0.03 0.01 -0.06 -0.55 8.24 7.66 2dmjA17 VAL 78 HA 0.14 0.02 0.42 -0.75 4.13 3.96 2dmjA17 VAL 78 HB 0.06 0.32 0.07 -0.04 2.12 2.53 2dmjA17 VAL 78 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 2dmjA17 VAL 78 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 2dmjA17 ASP 79 H 0.06 0.58 0.10 -0.55 8.40 8.58 2dmjA17 ASP 79 HA 0.05 0.09 0.71 -0.75 4.63 4.72 2dmjA17 ASP 79 HB2 0.01 0.08 0.18 -0.04 2.71 2.94 2dmjA17 ASP 79 HB3 0.01 -0.07 0.29 -0.04 2.70 2.89 2dmjA17 GLY 80 H 0.07 0.14 0.24 -0.55 8.43 8.33 2dmjA17 GLY 80 HA2 0.03 -0.05 0.34 -0.51 4.01 3.81 2dmjA17 GLY 80 HA3 0.01 0.41 0.94 -0.51 4.01 4.86 2dmjA17 PHE 81 H 0.17 0.11 0.15 -0.55 8.34 8.22 2dmjA17 PHE 81 HA -0.02 0.14 0.60 -0.75 4.62 4.58 2dmjA17 PHE 81 HB2 0.01 0.26 0.11 -0.04 3.15 3.48 2dmjA17 PHE 81 HB3 0.01 0.02 0.27 -0.04 3.06 3.31 2dmjA17 PHE 81 HD2 0.01 0.00 -0.09 -0.04 7.28 7.15 2dmjA17 PHE 81 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 2dmjA17 PHE 81 HZ -0.05 0.15 0.01 -0.04 7.32 7.38 2dmjA17 SER 82 H 0.18 0.13 0.14 -0.55 8.46 8.37 2dmjA17 SER 82 HA -0.04 0.08 0.33 -0.75 4.49 4.12 2dmjA17 SER 82 HB2 0.10 0.02 0.16 -0.04 3.95 4.20 2dmjA17 SER 82 HB3 0.04 -0.02 0.01 -0.04 3.93 3.93 2dmjA17 GLU 83 H -0.02 -0.09 -0.62 -0.55 8.60 7.34 2dmjA17 GLU 83 HA 0.00 0.04 0.32 -0.75 4.29 3.90 2dmjA17 GLU 83 HB2 -0.05 0.10 -0.05 -0.04 2.09 2.05 2dmjA17 GLU 83 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.86 2dmjA17 GLU 83 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 2dmjA17 GLU 83 HG3 0.01 -0.10 -0.02 -0.04 2.34 2.19 2dmjA17 LEU 84 H -0.16 0.21 -0.29 -0.55 8.37 7.58 2dmjA17 LEU 84 HA -0.06 -0.11 0.34 -0.75 4.35 3.77 2dmjA17 LEU 84 HB2 -0.41 0.19 0.05 -0.04 1.64 1.43 2dmjA17 LEU 84 HB3 -0.17 -0.17 -0.01 -0.04 1.64 1.25 2dmjA17 LEU 84 HG -0.21 0.31 0.18 -0.04 1.64 1.89 2dmjA17 LEU 84 HD13 -0.12 -0.04 -0.07 -0.04 0.93 0.66 2dmjA17 LEU 84 HD23 -0.39 -0.05 -0.07 -0.04 0.89 0.34 2dmjA17 ARG 85 H 0.19 0.02 0.18 -0.55 8.46 8.30 2dmjA17 ARG 85 HA 0.08 0.22 0.48 -0.75 4.34 4.36 2dmjA17 ARG 85 HB2 0.09 -0.10 0.13 -0.04 1.90 1.97 2dmjA17 ARG 85 HB3 0.10 -0.05 0.14 -0.04 1.80 1.95 2dmjA17 ARG 85 HG2 0.06 0.08 0.10 -0.04 1.67 1.86 2dmjA17 ARG 85 HG3 0.14 0.03 0.13 -0.04 1.67 1.93 2dmjA17 ARG 85 HD2 -0.09 0.06 0.04 -0.04 3.22 3.19 2dmjA17 ARG 85 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.16 2dmjA17 TRP 86 H 0.23 0.20 0.19 -0.55 7.97 8.05 2dmjA17 TRP 86 HA -0.04 0.14 0.36 -0.75 4.62 4.32 2dmjA17 TRP 86 HB2 -0.01 0.07 0.18 -0.04 3.23 3.43 2dmjA17 TRP 86 HB3 -0.01 -0.07 0.12 -0.04 3.23 3.24 2dmjA17 TRP 86 HD1 0.00 0.04 0.04 -0.04 7.22 7.26 2dmjA17 TRP 86 HE1 0.02 0.03 -0.01 -0.04 10.20 10.20 2dmjA17 TRP 86 HE3 -0.00 -0.05 -0.29 -0.04 7.59 7.22 2dmjA17 TRP 86 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.42 2dmjA17 TRP 86 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 2dmjA17 TRP 86 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 2dmjA17 ASP 87 H 0.34 0.10 -0.16 -0.55 8.40 8.13 2dmjA17 ASP 87 HA 0.28 0.08 0.34 -0.75 4.63 4.58 2dmjA17 ASP 87 HB2 0.19 0.02 0.09 -0.04 2.71 2.97 2dmjA17 ASP 87 HB3 0.09 -0.02 0.00 -0.04 2.70 2.73 2dmjA17 ASP 88 H 0.02 0.10 -0.37 -0.55 8.40 7.60 2dmjA17 ASP 88 HA -0.06 0.02 0.44 -0.75 4.63 4.27 2dmjA17 ASP 88 HB2 -0.04 0.13 0.07 -0.04 2.71 2.84 2dmjA17 ASP 88 HB3 -0.08 0.01 -0.03 -0.04 2.70 2.56 2dmjA17 GLN 89 H -0.21 0.75 -0.14 -0.55 8.47 8.32 2dmjA17 GLN 89 HA -0.59 -0.01 0.26 -0.75 4.36 3.28 2dmjA17 GLN 89 HB2 -0.42 0.09 0.08 -0.04 2.15 1.86 2dmjA17 GLN 89 HB3 -0.33 -0.06 -0.08 -0.04 2.02 1.51 2dmjA17 GLN 89 HG2 -1.28 -0.07 -0.11 -0.04 2.40 0.91 2dmjA17 GLN 89 HG3 -0.42 0.22 -0.23 -0.04 2.39 1.91 2dmjA17 GLN 89 HE21 -0.14 0.55 -0.05 -0.04 6.97 7.30 2dmjA17 GLN 89 HE22 -0.03 -0.12 0.01 -0.04 7.69 7.51 2dmjA17 GLN 90 H -0.38 0.56 -0.32 -0.55 8.47 7.78 2dmjA17 GLN 90 HA -0.20 0.03 0.48 -0.75 4.36 3.91 2dmjA17 GLN 90 HB2 -0.34 0.10 0.10 -0.04 2.15 1.97 2dmjA17 GLN 90 HB3 -0.26 -0.03 0.01 -0.04 2.02 1.70 2dmjA17 GLN 90 HG2 -1.41 0.08 0.01 -0.04 2.40 1.04 2dmjA17 GLN 90 HG3 -1.88 -0.04 -0.03 -0.04 2.39 0.40 2dmjA17 GLN 90 HE21 -0.74 -0.00 -0.08 -0.04 6.97 6.11 2dmjA17 GLN 90 HE22 -0.25 0.00 -0.04 -0.04 7.69 7.37 2dmjA17 LYS 91 H -0.08 0.49 -0.06 -0.55 8.42 8.22 2dmjA17 LYS 91 HA 0.04 -0.00 0.41 -0.75 4.32 4.01 2dmjA17 LYS 91 HB2 -0.01 0.14 0.19 -0.04 1.87 2.15 2dmjA17 LYS 91 HB3 -0.02 -0.01 0.19 -0.04 1.79 1.91 2dmjA17 LYS 91 HG2 0.20 -0.02 -0.05 -0.04 1.46 1.55 2dmjA17 LYS 91 HG3 0.06 -0.01 0.03 -0.04 1.46 1.49 2dmjA17 LYS 91 HD2 -0.18 -0.02 -0.02 -0.04 1.69 1.43 2dmjA17 LYS 91 HD3 -0.49 -0.00 -0.07 -0.04 1.68 1.08 2dmjA17 LYS 91 HE2 0.15 -0.02 -0.02 -0.04 2.99 3.06 2dmjA17 LYS 91 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2dmjA17 VAL 92 H 0.11 0.77 -0.02 -0.55 8.24 8.55 2dmjA17 VAL 92 HA 0.56 0.01 0.33 -0.75 4.13 4.27 2dmjA17 VAL 92 HB 0.42 0.09 0.04 -0.04 2.12 2.63 2dmjA17 VAL 92 HG13 0.37 -0.01 -0.14 -0.04 0.97 1.16 2dmjA17 VAL 92 HG23 0.24 0.01 -0.04 -0.04 0.95 1.12 2dmjA17 LYS 93 H 0.17 0.44 -0.25 -0.55 8.42 8.23 2dmjA17 LYS 93 HA 0.01 -0.00 0.40 -0.75 4.32 3.98 2dmjA17 LYS 93 HB2 0.01 0.14 0.25 -0.04 1.87 2.23 2dmjA17 LYS 93 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 2dmjA17 LYS 93 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.39 2dmjA17 LYS 93 HG3 0.30 0.27 0.14 -0.04 1.46 2.12 2dmjA17 LYS 93 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2dmjA17 LYS 93 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2dmjA17 LYS 93 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.87 2dmjA17 LYS 93 HE3 0.36 0.02 -0.05 -0.04 2.99 3.28 2dmjA17 LYS 94 H -0.01 0.62 0.01 -0.55 8.42 8.48 2dmjA17 LYS 94 HA -0.07 -0.02 0.39 -0.75 4.32 3.87 2dmjA17 LYS 94 HB2 -0.01 0.15 0.20 -0.04 1.87 2.17 2dmjA17 LYS 94 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 2dmjA17 LYS 94 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 2dmjA17 LYS 94 HG3 -0.03 -0.03 0.10 -0.04 1.46 1.45 2dmjA17 LYS 94 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2dmjA17 LYS 94 HD3 -0.01 0.05 -0.08 -0.04 1.68 1.60 2dmjA17 LYS 94 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2dmjA17 LYS 94 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dmjA17 THR 95 H -0.04 0.59 -0.26 -0.55 8.28 8.02 2dmjA17 THR 95 HA -0.36 -0.01 0.43 -0.75 4.39 3.70 2dmjA17 THR 95 HB -0.17 0.12 0.12 -0.04 4.32 4.35 2dmjA17 THR 95 HG23 -1.17 -0.02 -0.02 -0.04 1.22 -0.03 2dmjA17 ALA 96 H -0.24 0.61 -0.06 -0.55 8.40 8.16 2dmjA17 ALA 96 HA -0.94 -0.02 0.52 -0.75 4.34 3.14 2dmjA17 ALA 96 HB3 -0.00 0.02 0.16 -0.04 1.41 1.54 2dmjA17 GLU 97 H -0.18 0.69 0.09 -0.55 8.60 8.66 2dmjA17 GLU 97 HA -0.13 0.02 0.37 -0.75 4.29 3.79 2dmjA17 GLU 97 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.95 2dmjA17 GLU 97 HB3 -0.10 -0.03 0.10 -0.04 1.99 1.92 2dmjA17 GLU 97 HG2 -0.11 0.05 0.21 -0.04 2.34 2.44 2dmjA17 GLU 97 HG3 -0.12 0.08 -0.05 -0.04 2.34 2.20 2dmjA17 ALA 98 H -0.24 0.36 -0.37 -0.55 8.40 7.60 2dmjA17 ALA 98 HA -0.13 0.03 0.44 -0.75 4.34 3.93 2dmjA17 ALA 98 HB3 -0.19 0.02 0.02 -0.04 1.41 1.22 2dmjA17 GLY 99 H -0.48 0.49 -0.15 -0.55 8.43 7.74 2dmjA17 GLY 99 HA2 -0.41 -0.00 0.31 -0.51 4.01 3.40 2dmjA17 GLY 99 HA3 -0.14 0.00 0.29 -0.51 4.01 3.65 2dmjA17 GLY 100 H -0.24 0.03 -0.58 -0.55 8.43 7.09 2dmjA17 GLY 100 HA2 -0.04 0.14 0.48 -0.51 4.01 4.08 2dmjA17 GLY 100 HA3 -0.07 0.01 0.28 -0.51 4.01 3.72 2dmjA17 SER 101 H -0.05 0.15 0.05 -0.55 8.46 8.06 2dmjA17 SER 101 HA -0.02 0.02 0.39 -0.75 4.49 4.12 2dmjA17 SER 101 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.02 2dmjA17 SER 101 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2dmjA17 GLY 102 H -0.03 0.13 0.26 -0.55 8.43 8.25 2dmjA17 GLY 102 HA2 -0.08 0.14 0.65 -0.51 4.01 4.21 2dmjA17 GLY 102 HA3 -0.05 -0.01 0.30 -0.51 4.01 3.74 2dmjA17 PRO 103 HA 0.01 0.11 0.38 -0.51 4.44 4.43 2dmjA17 PRO 103 HB2 0.03 0.00 -0.04 -0.04 2.28 2.24 2dmjA17 PRO 103 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 2dmjA17 PRO 103 HG2 0.07 -0.08 0.10 -0.04 2.03 2.08 2dmjA17 PRO 103 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2dmjA17 PRO 103 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2dmjA17 PRO 103 HD3 -0.03 0.23 0.18 -0.04 3.65 3.99 2dmjA17 SER 104 H 0.08 0.09 -0.07 -0.55 8.46 8.02 2dmjA17 SER 104 HA 0.07 0.05 0.43 -0.75 4.49 4.30 2dmjA17 SER 104 HB2 0.14 -0.01 -0.03 -0.04 3.95 4.01 2dmjA17 SER 104 HB3 0.16 0.01 0.06 -0.04 3.93 4.12 2dmjA17 SER 105 H 0.05 0.23 0.16 -0.55 8.46 8.36 2dmjA17 SER 105 HA 0.05 0.04 0.77 -0.75 4.49 4.60 2dmjA17 SER 105 HB2 0.03 0.17 -0.25 -0.04 3.95 3.86 2dmjA17 SER 105 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 2dmjA17 GLY 106 H 0.03 0.10 -0.02 -0.55 8.43 8.00 2dmjA17 GLY 106 HA2 0.01 0.19 0.36 -0.51 4.01 4.06 2dmjA17 GLY 106 HA3 0.01 0.06 0.14 -0.51 4.01 3.72