============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 -10.339 -13.240 4.892 -99.200 -91.000 TYR 16 0.840 -13.148 1.747 5.383 -99.200 -91.000 HIS 20 0.900 -12.824 10.585 -7.335 -99.200 -91.000 PHE 25 1.000 -12.882 -0.555 -2.844 -99.200 -91.000 HIS 34 0.900 -11.453 1.196 -6.752 -99.200 -91.000 PHE 35 1.000 -9.118 8.366 -6.508 -99.200 -91.000 TYR 38 0.840 -10.372 -1.099 -10.570 -99.200 -91.000 HIS 39 0.900 -11.606 6.140 -9.851 -99.200 -91.000 PHE 43 1.000 -0.572 1.440 -5.271 -99.200 -91.000 PHE 48 1.000 3.134 -11.956 -8.428 -99.200 -91.000 PHE 57 1.000 -1.364 -17.710 -2.840 -99.200 -91.000 HIS 66 0.900 -1.066 -22.535 -2.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6hA17 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.63 1x6hA17 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.61 1x6hA17 SER 2 H 0.00 0.13 0.14 -0.55 8.46 8.19 1x6hA17 SER 2 HA 0.01 0.23 0.90 -0.75 4.49 4.87 1x6hA17 SER 2 HB2 0.01 -0.04 0.01 -0.04 3.95 3.88 1x6hA17 SER 2 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.83 1x6hA17 SER 3 H 0.01 0.26 0.13 -0.55 8.46 8.32 1x6hA17 SER 3 HA 0.01 0.11 0.77 -0.75 4.49 4.62 1x6hA17 SER 3 HB2 0.01 0.01 0.01 -0.04 3.95 3.93 1x6hA17 SER 3 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.85 1x6hA17 GLY 4 H 0.01 0.21 0.14 -0.55 8.43 8.24 1x6hA17 GLY 4 HA2 0.01 0.21 0.95 -0.51 4.01 4.68 1x6hA17 GLY 4 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 1x6hA17 SER 5 H 0.01 0.26 0.06 -0.55 8.46 8.25 1x6hA17 SER 5 HA 0.01 0.14 0.95 -0.75 4.49 4.83 1x6hA17 SER 5 HB2 0.02 0.04 0.08 -0.04 3.95 4.04 1x6hA17 SER 5 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.84 1x6hA17 SER 6 H 0.01 0.18 0.06 -0.55 8.46 8.16 1x6hA17 SER 6 HA 0.01 0.09 0.35 -0.75 4.49 4.19 1x6hA17 SER 6 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1x6hA17 SER 6 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1x6hA17 GLY 7 H 0.01 0.04 -0.11 -0.55 8.43 7.83 1x6hA17 GLY 7 HA2 0.02 0.01 0.26 -0.51 4.01 3.79 1x6hA17 GLY 7 HA3 0.02 0.16 0.65 -0.51 4.01 4.33 1x6hA17 ARG 8 H 0.05 0.31 0.15 -0.55 8.46 8.41 1x6hA17 ARG 8 HA 0.03 0.13 0.88 -0.75 4.34 4.62 1x6hA17 ARG 8 HB2 0.03 0.07 -0.05 -0.04 1.90 1.91 1x6hA17 ARG 8 HB3 0.03 0.03 -0.08 -0.04 1.80 1.74 1x6hA17 ARG 8 HG2 0.17 0.01 0.14 -0.04 1.67 1.95 1x6hA17 ARG 8 HG3 0.11 0.01 -0.03 -0.04 1.67 1.72 1x6hA17 ARG 8 HD2 0.04 -0.17 -0.03 -0.04 3.22 3.02 1x6hA17 ARG 8 HD3 0.06 0.02 0.02 -0.04 3.22 3.29 1x6hA17 THR 9 H 0.03 0.15 0.08 -0.55 8.28 7.99 1x6hA17 THR 9 HA 0.07 0.07 0.49 -0.75 4.39 4.27 1x6hA17 THR 9 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1x6hA17 THR 9 HG23 0.02 0.02 -0.00 -0.04 1.22 1.21 1x6hA17 HIS 10 H 0.16 0.18 0.17 -0.55 8.41 8.38 1x6hA17 HIS 10 HA -0.01 0.18 0.63 -0.75 4.63 4.68 1x6hA17 HIS 10 HB2 -0.02 0.00 0.17 -0.04 3.26 3.38 1x6hA17 HIS 10 HB3 -0.01 -0.02 0.24 -0.04 3.20 3.36 1x6hA17 HIS 10 HD2 -0.02 0.26 -0.13 -0.04 6.97 7.04 1x6hA17 HIS 10 HE1 -0.02 -0.04 0.01 -0.04 7.75 7.65 1x6hA17 THR 11 H 0.03 0.15 -0.72 -0.55 8.28 7.20 1x6hA17 THR 11 HA 0.02 0.13 0.72 -0.75 4.39 4.51 1x6hA17 THR 11 HB 0.01 -0.01 0.04 -0.04 4.32 4.33 1x6hA17 THR 11 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1x6hA17 GLY 12 H 0.01 0.25 0.19 -0.55 8.43 8.34 1x6hA17 GLY 12 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 1x6hA17 GLY 12 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1x6hA17 GLU 13 H 0.00 0.10 0.13 -0.55 8.60 8.29 1x6hA17 GLU 13 HA -0.00 0.12 0.53 -0.75 4.29 4.18 1x6hA17 GLU 13 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1x6hA17 GLU 13 HB3 -0.00 0.05 -0.11 -0.04 1.99 1.89 1x6hA17 GLU 13 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1x6hA17 GLU 13 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1x6hA17 LYS 14 H -0.00 0.16 0.01 -0.55 8.42 8.04 1x6hA17 LYS 14 HA 0.09 0.21 0.70 -0.75 4.32 4.57 1x6hA17 LYS 14 HB2 -0.04 0.01 -0.03 -0.04 1.87 1.78 1x6hA17 LYS 14 HB3 0.03 -0.02 -0.30 -0.04 1.79 1.47 1x6hA17 LYS 14 HG2 0.02 -0.29 -0.38 -0.04 1.46 0.77 1x6hA17 LYS 14 HG3 -0.00 0.09 -0.40 -0.04 1.46 1.11 1x6hA17 LYS 14 HD2 -0.08 0.02 -0.11 -0.04 1.69 1.47 1x6hA17 LYS 14 HD3 -0.20 0.17 -0.46 -0.04 1.68 1.14 1x6hA17 LYS 14 HE2 -0.05 -0.19 0.01 -0.04 2.99 2.73 1x6hA17 LYS 14 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.93 1x6hA17 PRO 15 HA -0.04 -0.01 0.41 -0.51 4.44 4.29 1x6hA17 PRO 15 HB2 -0.27 0.01 -0.00 -0.04 2.28 1.97 1x6hA17 PRO 15 HB3 -0.08 0.01 0.08 -0.04 2.02 2.00 1x6hA17 PRO 15 HG2 -0.08 0.04 0.15 -0.04 2.03 2.10 1x6hA17 PRO 15 HG3 0.00 0.03 0.10 -0.04 2.03 2.11 1x6hA17 PRO 15 HD2 0.21 0.19 0.40 -0.04 3.68 4.44 1x6hA17 PRO 15 HD3 0.06 0.19 -0.09 -0.04 3.65 3.76 1x6hA17 TYR 16 H 0.31 0.35 -0.08 -0.55 8.29 8.32 1x6hA17 TYR 16 HA 0.05 0.06 0.51 -0.75 4.56 4.42 1x6hA17 TYR 16 HB2 0.14 0.06 0.00 -0.04 3.06 3.22 1x6hA17 TYR 16 HB3 0.07 -0.04 -0.10 -0.04 2.98 2.87 1x6hA17 TYR 16 HD2 0.02 0.14 -0.00 -0.04 7.15 7.27 1x6hA17 TYR 16 HE2 0.00 0.08 0.10 -0.04 6.85 7.00 1x6hA17 ALA 17 H 0.07 0.24 0.23 -0.55 8.40 8.40 1x6hA17 ALA 17 HA 0.10 0.21 1.04 -0.75 4.34 4.94 1x6hA17 ALA 17 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1x6hA17 CYS 18 H 0.20 0.43 0.14 -0.55 8.50 8.72 1x6hA17 CYS 18 HA 0.20 -0.06 0.35 -0.75 4.58 4.32 1x6hA17 CYS 18 HB2 0.32 0.00 0.03 -0.04 2.97 3.29 1x6hA17 CYS 18 HB3 0.22 -0.00 -0.06 -0.04 2.97 3.09 1x6hA17 SER 19 H 0.23 -0.01 0.21 -0.55 8.46 8.34 1x6hA17 SER 19 HA 0.12 0.24 0.67 -0.75 4.49 4.77 1x6hA17 SER 19 HB2 0.13 0.03 0.05 -0.04 3.95 4.13 1x6hA17 SER 19 HB3 0.14 0.03 0.13 -0.04 3.93 4.18 1x6hA17 HIS 20 H 0.47 -0.03 0.13 -0.55 8.41 8.44 1x6hA17 HIS 20 HA -0.01 0.09 0.41 -0.75 4.63 4.36 1x6hA17 HIS 20 HB2 -0.24 -0.10 0.13 -0.04 3.26 3.01 1x6hA17 HIS 20 HB3 -0.45 0.05 0.02 -0.04 3.20 2.78 1x6hA17 HIS 20 HD2 -0.45 0.04 0.04 -0.04 6.97 6.56 1x6hA17 HIS 20 HE1 0.15 0.01 0.02 -0.04 7.75 7.88 1x6hA17 CYS 21 H 0.29 -0.08 -0.28 -0.55 8.50 7.89 1x6hA17 CYS 21 HA 0.13 0.28 0.84 -0.75 4.58 5.07 1x6hA17 CYS 21 HB2 0.13 -0.04 0.09 -0.04 2.97 3.11 1x6hA17 CYS 21 HB3 0.32 0.05 -0.07 -0.04 2.97 3.22 1x6hA17 ASP 22 H 0.06 0.12 0.05 -0.55 8.40 8.08 1x6hA17 ASP 22 HA 0.03 0.34 0.73 -0.75 4.63 4.98 1x6hA17 ASP 22 HB2 0.02 0.00 0.05 -0.04 2.71 2.74 1x6hA17 ASP 22 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.75 1x6hA17 LYS 23 H 0.03 0.03 -0.57 -0.55 8.42 7.36 1x6hA17 LYS 23 HA -0.21 0.17 0.67 -0.75 4.32 4.19 1x6hA17 LYS 23 HB2 -0.15 -0.07 -0.02 -0.04 1.87 1.58 1x6hA17 LYS 23 HB3 -0.68 0.06 0.02 -0.04 1.79 1.14 1x6hA17 LYS 23 HG2 -0.08 -0.07 -0.13 -0.04 1.46 1.14 1x6hA17 LYS 23 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.29 1x6hA17 LYS 23 HD2 -0.16 0.01 -0.03 -0.04 1.69 1.48 1x6hA17 LYS 23 HD3 -0.38 0.02 0.01 -0.04 1.68 1.29 1x6hA17 LYS 23 HE2 -0.22 0.03 0.04 -0.04 2.99 2.80 1x6hA17 LYS 23 HE3 -0.10 -0.02 -0.09 -0.04 2.99 2.75 1x6hA17 THR 24 H -0.57 0.19 0.19 -0.55 8.28 7.54 1x6hA17 THR 24 HA -0.07 0.32 1.00 -0.75 4.39 4.88 1x6hA17 THR 24 HB -0.07 0.12 -0.03 -0.04 4.32 4.31 1x6hA17 THR 24 HG23 -0.06 0.05 -0.31 -0.04 1.22 0.86 1x6hA17 PHE 25 H 0.20 0.75 0.21 -0.55 8.34 8.95 1x6hA17 PHE 25 HA -0.03 0.15 0.74 -0.75 4.62 4.73 1x6hA17 PHE 25 HB2 -0.07 -0.01 -0.13 -0.04 3.15 2.90 1x6hA17 PHE 25 HB3 -0.08 -0.10 0.04 -0.04 3.06 2.89 1x6hA17 PHE 25 HD2 -0.07 0.10 -0.17 -0.04 7.28 7.10 1x6hA17 PHE 25 HE2 -0.28 0.01 -0.18 -0.04 7.38 6.88 1x6hA17 PHE 25 HZ -1.97 -0.01 -0.12 -0.04 7.32 5.17 1x6hA17 ARG 26 H 0.12 0.13 0.13 -0.55 8.46 8.29 1x6hA17 ARG 26 HA 0.15 0.20 0.64 -0.75 4.34 4.57 1x6hA17 ARG 26 HB2 0.05 0.05 0.01 -0.04 1.90 1.97 1x6hA17 ARG 26 HB3 0.05 0.13 0.03 -0.04 1.80 1.96 1x6hA17 ARG 26 HG2 0.05 -0.15 0.22 -0.04 1.67 1.75 1x6hA17 ARG 26 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 1x6hA17 ARG 26 HD2 0.04 0.09 0.03 -0.04 3.22 3.34 1x6hA17 ARG 26 HD3 0.06 -0.02 0.05 -0.04 3.22 3.26 1x6hA17 GLN 27 H -0.03 0.06 0.10 -0.55 8.47 8.06 1x6hA17 GLN 27 HA -0.32 0.27 0.87 -0.75 4.36 4.42 1x6hA17 GLN 27 HB2 -0.09 -0.04 0.13 -0.04 2.15 2.11 1x6hA17 GLN 27 HB3 -0.15 -0.07 0.08 -0.04 2.02 1.84 1x6hA17 GLN 27 HG2 -0.03 0.00 -0.07 -0.04 2.40 2.27 1x6hA17 GLN 27 HG3 -0.04 0.05 0.02 -0.04 2.39 2.38 1x6hA17 GLN 27 HE21 -0.05 -0.06 0.04 -0.04 6.97 6.86 1x6hA17 GLN 27 HE22 -0.00 0.06 0.04 -0.04 7.69 7.74 1x6hA17 LYS 28 H -0.80 0.27 0.14 -0.55 8.42 7.48 1x6hA17 LYS 28 HA -0.66 0.10 0.29 -0.75 4.32 3.30 1x6hA17 LYS 28 HB2 -0.23 0.09 0.10 -0.04 1.87 1.78 1x6hA17 LYS 28 HB3 -0.21 -0.01 0.09 -0.04 1.79 1.62 1x6hA17 LYS 28 HG2 -0.04 0.05 -0.07 -0.04 1.46 1.36 1x6hA17 LYS 28 HG3 -0.14 -0.05 -0.23 -0.04 1.46 1.00 1x6hA17 LYS 28 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1x6hA17 LYS 28 HD3 0.13 0.05 -0.03 -0.04 1.68 1.80 1x6hA17 LYS 28 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1x6hA17 LYS 28 HE3 -0.08 -0.05 -0.10 -0.04 2.99 2.72 1x6hA17 GLN 29 H -0.22 0.08 -0.33 -0.55 8.47 7.45 1x6hA17 GLN 29 HA -0.13 0.11 0.33 -0.75 4.36 3.91 1x6hA17 GLN 29 HB2 -0.08 0.05 0.06 -0.04 2.15 2.15 1x6hA17 GLN 29 HB3 -0.09 -0.05 0.03 -0.04 2.02 1.87 1x6hA17 GLN 29 HG2 -0.05 0.02 -0.26 -0.04 2.40 2.07 1x6hA17 GLN 29 HG3 -0.06 0.01 0.00 -0.04 2.39 2.31 1x6hA17 GLN 29 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 1x6hA17 GLN 29 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1x6hA17 LEU 30 H -0.17 0.23 -0.28 -0.55 8.37 7.61 1x6hA17 LEU 30 HA -0.11 0.09 0.43 -0.75 4.35 4.01 1x6hA17 LEU 30 HB2 -0.03 0.12 0.16 -0.04 1.64 1.84 1x6hA17 LEU 30 HB3 0.13 0.06 -0.02 -0.04 1.64 1.77 1x6hA17 LEU 30 HG 0.10 0.03 0.06 -0.04 1.64 1.80 1x6hA17 LEU 30 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 1x6hA17 LEU 30 HD23 -0.02 -0.06 0.05 -0.04 0.89 0.82 1x6hA17 LEU 31 H -0.44 0.31 -0.17 -0.55 8.37 7.52 1x6hA17 LEU 31 HA -1.65 0.05 0.36 -0.75 4.35 2.35 1x6hA17 LEU 31 HB2 -0.36 0.04 -0.07 -0.04 1.64 1.20 1x6hA17 LEU 31 HB3 -0.25 0.04 0.01 -0.04 1.64 1.39 1x6hA17 LEU 31 HG -0.07 0.03 -0.21 -0.04 1.64 1.34 1x6hA17 LEU 31 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.83 1x6hA17 LEU 31 HD23 0.19 0.02 -0.30 -0.04 0.89 0.75 1x6hA17 ASP 32 H -0.28 0.27 -0.65 -0.55 8.40 7.20 1x6hA17 ASP 32 HA -0.15 0.09 0.60 -0.75 4.63 4.41 1x6hA17 ASP 32 HB2 -0.15 0.05 -0.02 -0.04 2.71 2.55 1x6hA17 ASP 32 HB3 -0.17 0.08 0.12 -0.04 2.70 2.69 1x6hA17 MET 33 H -0.24 0.54 0.06 -0.55 8.47 8.29 1x6hA17 MET 33 HA -0.67 0.09 0.49 -0.75 4.52 3.67 1x6hA17 MET 33 HB2 -0.41 0.00 0.01 -0.04 2.15 1.71 1x6hA17 MET 33 HB3 -0.29 -0.00 0.09 -0.04 2.03 1.79 1x6hA17 MET 33 HG2 -0.05 -0.07 -0.00 -0.04 2.63 2.47 1x6hA17 MET 33 HG3 -0.14 0.12 0.23 -0.04 2.56 2.73 1x6hA17 MET 33 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.13 1x6hA17 HIS 34 H -0.16 0.42 -0.20 -0.55 8.41 7.93 1x6hA17 HIS 34 HA 0.04 0.08 0.41 -0.75 4.63 4.41 1x6hA17 HIS 34 HB2 -0.10 0.02 0.06 -0.04 3.26 3.19 1x6hA17 HIS 34 HB3 -0.61 0.06 0.13 -0.04 3.20 2.74 1x6hA17 HIS 34 HD2 -0.03 0.05 -0.13 -0.04 6.97 6.81 1x6hA17 HIS 34 HE1 -0.62 0.02 -0.05 -0.04 7.75 7.06 1x6hA17 PHE 35 H 0.07 0.29 -0.38 -0.55 8.34 7.78 1x6hA17 PHE 35 HA -0.10 -0.03 0.41 -0.75 4.62 4.16 1x6hA17 PHE 35 HB2 0.01 0.06 0.14 -0.04 3.15 3.33 1x6hA17 PHE 35 HB3 -0.09 0.12 0.10 -0.04 3.06 3.15 1x6hA17 PHE 35 HD2 -0.08 0.00 -0.29 -0.04 7.28 6.87 1x6hA17 PHE 35 HE2 -1.02 -0.01 -0.02 -0.04 7.38 6.29 1x6hA17 PHE 35 HZ -0.33 0.02 -0.00 -0.04 7.32 6.97 1x6hA17 LYS 36 H 0.05 0.29 -0.24 -0.55 8.42 7.96 1x6hA17 LYS 36 HA 0.21 0.05 0.40 -0.75 4.32 4.22 1x6hA17 LYS 36 HB2 -0.22 0.07 0.11 -0.04 1.87 1.80 1x6hA17 LYS 36 HB3 0.11 -0.04 0.09 -0.04 1.79 1.91 1x6hA17 LYS 36 HG2 0.12 -0.02 0.05 -0.04 1.46 1.57 1x6hA17 LYS 36 HG3 0.10 -0.04 -0.01 -0.04 1.46 1.47 1x6hA17 LYS 36 HD2 0.08 -0.03 0.00 -0.04 1.69 1.71 1x6hA17 LYS 36 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1x6hA17 LYS 36 HE2 -0.10 -0.08 -0.02 -0.04 2.99 2.76 1x6hA17 LYS 36 HE3 -0.12 0.05 0.06 -0.04 2.99 2.94 1x6hA17 ARG 37 H -0.04 -0.05 -1.02 -0.55 8.46 6.80 1x6hA17 ARG 37 HA 0.10 0.48 0.87 -0.75 4.34 5.04 1x6hA17 ARG 37 HB2 0.08 0.03 -0.00 -0.04 1.90 1.96 1x6hA17 ARG 37 HB3 0.13 -0.15 0.25 -0.04 1.80 1.98 1x6hA17 ARG 37 HG2 -0.07 0.03 -0.21 -0.04 1.67 1.38 1x6hA17 ARG 37 HG3 0.09 0.01 0.02 -0.04 1.67 1.75 1x6hA17 ARG 37 HD2 0.43 -0.07 -0.01 -0.04 3.22 3.53 1x6hA17 ARG 37 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.04 1x6hA17 TYR 38 H 0.01 0.65 0.21 -0.55 8.29 8.60 1x6hA17 TYR 38 HA -0.17 0.10 0.44 -0.75 4.56 4.17 1x6hA17 TYR 38 HB2 -0.89 -0.00 0.20 -0.04 3.06 2.33 1x6hA17 TYR 38 HB3 -0.43 -0.02 -0.00 -0.04 2.98 2.49 1x6hA17 TYR 38 HD2 -0.15 0.04 0.06 -0.04 7.15 7.05 1x6hA17 TYR 38 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.85 1x6hA17 HIS 39 H -0.59 0.14 0.12 -0.55 8.41 7.53 1x6hA17 HIS 39 HA -0.12 -0.00 0.34 -0.75 4.63 4.09 1x6hA17 HIS 39 HB2 -0.76 0.29 0.11 -0.04 3.26 2.87 1x6hA17 HIS 39 HB3 -0.40 -0.05 0.13 -0.04 3.20 2.83 1x6hA17 HIS 39 HD2 -1.41 -0.06 0.11 -0.04 6.97 5.56 1x6hA17 HIS 39 HE1 0.01 0.02 -0.12 -0.04 7.75 7.61 1x6hA17 ASP 40 H -0.03 0.05 -1.54 -0.55 8.40 6.33 1x6hA17 ASP 40 HA 0.03 0.10 0.65 -0.75 4.63 4.66 1x6hA17 ASP 40 HB2 0.11 -0.01 -0.26 -0.04 2.71 2.51 1x6hA17 ASP 40 HB3 0.11 0.13 0.07 -0.04 2.70 2.96 1x6hA17 PRO 41 HA -0.02 0.24 0.45 -0.51 4.44 4.60 1x6hA17 PRO 41 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 1x6hA17 PRO 41 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 1x6hA17 PRO 41 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 1x6hA17 PRO 41 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.03 1x6hA17 PRO 41 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 1x6hA17 PRO 41 HD3 -0.00 0.20 0.05 -0.04 3.65 3.86 1x6hA17 ASN 42 H 0.05 -0.03 -0.91 -0.55 8.53 7.10 1x6hA17 ASN 42 HA 0.02 0.03 0.48 -0.75 4.76 4.55 1x6hA17 ASN 42 HB2 0.09 0.01 0.10 -0.04 2.88 3.04 1x6hA17 ASN 42 HB3 0.06 -0.04 -0.02 -0.04 2.79 2.75 1x6hA17 ASN 42 HD21 0.04 -0.04 -0.07 -0.04 7.03 6.91 1x6hA17 ASN 42 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 1x6hA17 PHE 43 H 0.20 0.31 0.12 -0.55 8.34 8.42 1x6hA17 PHE 43 HA 0.01 -0.05 0.50 -0.75 4.62 4.33 1x6hA17 PHE 43 HB2 0.03 -0.10 0.08 -0.04 3.15 3.12 1x6hA17 PHE 43 HB3 0.03 0.16 -0.30 -0.04 3.06 2.90 1x6hA17 PHE 43 HD2 0.02 0.06 -0.29 -0.04 7.28 7.03 1x6hA17 PHE 43 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.23 1x6hA17 PHE 43 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 1x6hA17 VAL 44 H -0.34 0.07 0.06 -0.55 8.24 7.48 1x6hA17 VAL 44 HA 0.20 0.14 0.61 -0.75 4.13 4.31 1x6hA17 VAL 44 HB 0.02 0.20 -0.18 -0.04 2.12 2.12 1x6hA17 VAL 44 HG13 -0.05 -0.02 0.04 -0.04 0.97 0.90 1x6hA17 VAL 44 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1x6hA17 PRO 45 HA 0.13 0.01 0.45 -0.51 4.44 4.53 1x6hA17 PRO 45 HB2 0.15 0.07 -0.11 -0.04 2.28 2.36 1x6hA17 PRO 45 HB3 0.28 -0.02 0.05 -0.04 2.02 2.29 1x6hA17 PRO 45 HG2 0.13 0.04 -0.03 -0.04 2.03 2.14 1x6hA17 PRO 45 HG3 0.17 -0.00 -0.03 -0.04 2.03 2.13 1x6hA17 PRO 45 HD2 0.18 0.17 0.14 -0.04 3.68 4.12 1x6hA17 PRO 45 HD3 0.45 0.13 -0.02 -0.04 3.65 4.17 1x6hA17 ALA 46 H 0.11 0.07 0.18 -0.55 8.40 8.22 1x6hA17 ALA 46 HA 0.14 0.08 0.52 -0.75 4.34 4.32 1x6hA17 ALA 46 HB3 0.28 -0.02 0.17 -0.04 1.41 1.80 1x6hA17 ALA 47 H -0.03 0.24 0.16 -0.55 8.40 8.23 1x6hA17 ALA 47 HA 0.18 0.32 0.97 -0.75 4.34 5.06 1x6hA17 ALA 47 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 1x6hA17 PHE 48 H 0.42 0.56 0.02 -0.55 8.34 8.78 1x6hA17 PHE 48 HA 0.05 0.19 0.94 -0.75 4.62 5.05 1x6hA17 PHE 48 HB2 0.06 0.02 -0.09 -0.04 3.15 3.10 1x6hA17 PHE 48 HB3 0.02 0.03 -0.07 -0.04 3.06 3.00 1x6hA17 PHE 48 HD2 0.02 0.07 -0.37 -0.04 7.28 6.96 1x6hA17 PHE 48 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1x6hA17 PHE 48 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 1x6hA17 VAL 49 H 0.09 0.20 0.09 -0.55 8.24 8.07 1x6hA17 VAL 49 HA 0.24 0.31 0.88 -0.75 4.13 4.81 1x6hA17 VAL 49 HB 0.06 -0.01 0.02 -0.04 2.12 2.15 1x6hA17 VAL 49 HG13 0.08 -0.00 -0.34 -0.04 0.97 0.67 1x6hA17 VAL 49 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.78 1x6hA17 CYS 50 H 0.27 0.64 0.27 -0.55 8.50 9.13 1x6hA17 CYS 50 HA 0.11 0.11 0.52 -0.75 4.58 4.57 1x6hA17 CYS 50 HB2 0.44 0.19 0.17 -0.04 2.97 3.73 1x6hA17 CYS 50 HB3 0.24 -0.50 0.25 -0.04 2.97 2.91 1x6hA17 SER 51 H 0.06 0.18 0.16 -0.55 8.46 8.32 1x6hA17 SER 51 HA 0.05 0.21 0.56 -0.75 4.49 4.55 1x6hA17 SER 51 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 1x6hA17 SER 51 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 1x6hA17 LYS 52 H 0.07 -0.17 -0.27 -0.55 8.42 7.50 1x6hA17 LYS 52 HA 0.02 0.27 0.69 -0.75 4.32 4.55 1x6hA17 LYS 52 HB2 0.03 -0.21 0.03 -0.04 1.87 1.68 1x6hA17 LYS 52 HB3 0.01 0.15 -0.26 -0.04 1.79 1.65 1x6hA17 LYS 52 HG2 0.00 0.04 -0.14 -0.04 1.46 1.32 1x6hA17 LYS 52 HG3 -0.01 -0.15 -0.02 -0.04 1.46 1.24 1x6hA17 LYS 52 HD2 -0.07 0.19 0.01 -0.04 1.69 1.78 1x6hA17 LYS 52 HD3 -0.03 0.09 -0.18 -0.04 1.68 1.53 1x6hA17 LYS 52 HE2 -0.03 -0.17 -0.07 -0.04 2.99 2.69 1x6hA17 LYS 52 HE3 -0.04 0.21 -0.02 -0.04 2.99 3.10 1x6hA17 CYS 53 H 0.12 -0.12 -0.05 -0.55 8.50 7.89 1x6hA17 CYS 53 HA 0.06 0.23 0.52 -0.75 4.58 4.62 1x6hA17 CYS 53 HB2 0.08 0.04 -0.17 -0.04 2.97 2.89 1x6hA17 CYS 53 HB3 0.10 0.14 -0.26 -0.04 2.97 2.92 1x6hA17 GLY 54 H 0.13 -0.23 0.02 -0.55 8.43 7.80 1x6hA17 GLY 54 HA2 0.08 0.33 0.29 -0.51 4.01 4.20 1x6hA17 GLY 54 HA3 0.05 0.23 0.85 -0.51 4.01 4.63 1x6hA17 LYS 55 H 0.17 -0.14 0.18 -0.55 8.42 8.08 1x6hA17 LYS 55 HA -0.04 0.22 0.74 -0.75 4.32 4.49 1x6hA17 LYS 55 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 1x6hA17 LYS 55 HB3 -0.07 -0.02 -0.02 -0.04 1.79 1.64 1x6hA17 LYS 55 HG2 -0.43 0.09 0.05 -0.04 1.46 1.13 1x6hA17 LYS 55 HG3 -0.15 0.05 0.05 -0.04 1.46 1.36 1x6hA17 LYS 55 HD2 -0.12 0.00 -0.01 -0.04 1.69 1.52 1x6hA17 LYS 55 HD3 -0.50 -0.02 -0.03 -0.04 1.68 1.09 1x6hA17 LYS 55 HE2 -0.21 -0.00 0.01 -0.04 2.99 2.74 1x6hA17 LYS 55 HE3 -0.31 0.02 0.03 -0.04 2.99 2.68 1x6hA17 THR 56 H -0.15 0.17 0.17 -0.55 8.28 7.92 1x6hA17 THR 56 HA 0.09 0.12 0.69 -0.75 4.39 4.54 1x6hA17 THR 56 HB -0.00 0.04 -0.09 -0.04 4.32 4.23 1x6hA17 THR 56 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 1x6hA17 PHE 57 H 0.29 0.41 0.17 -0.55 8.34 8.66 1x6hA17 PHE 57 HA 0.00 0.15 0.96 -0.75 4.62 4.99 1x6hA17 PHE 57 HB2 0.08 0.23 0.17 -0.04 3.15 3.58 1x6hA17 PHE 57 HB3 0.01 -0.14 0.12 -0.04 3.06 3.01 1x6hA17 PHE 57 HD2 -0.01 0.08 -0.07 -0.04 7.28 7.24 1x6hA17 PHE 57 HE2 -0.15 -0.05 -0.05 -0.04 7.38 7.08 1x6hA17 PHE 57 HZ -1.25 0.00 -0.04 -0.04 7.32 5.99 1x6hA17 THR 58 H 0.15 0.11 0.19 -0.55 8.28 8.18 1x6hA17 THR 58 HA 0.14 0.28 0.70 -0.75 4.39 4.76 1x6hA17 THR 58 HB 0.06 0.01 0.10 -0.04 4.32 4.45 1x6hA17 THR 58 HG23 0.07 -0.05 0.05 -0.04 1.22 1.25 1x6hA17 ARG 59 H 0.12 0.03 0.05 -0.55 8.46 8.10 1x6hA17 ARG 59 HA -0.07 0.28 0.91 -0.75 4.34 4.70 1x6hA17 ARG 59 HB2 -0.01 0.12 -0.04 -0.04 1.90 1.92 1x6hA17 ARG 59 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.72 1x6hA17 ARG 59 HG2 -0.19 -0.23 -0.13 -0.04 1.67 1.08 1x6hA17 ARG 59 HG3 -0.12 0.10 0.10 -0.04 1.67 1.72 1x6hA17 ARG 59 HD2 -0.03 0.10 -0.00 -0.04 3.22 3.24 1x6hA17 ARG 59 HD3 -0.06 -0.11 -0.03 -0.04 3.22 2.98 1x6hA17 ARG 60 H -0.60 0.20 0.10 -0.55 8.46 7.61 1x6hA17 ARG 60 HA -0.99 0.17 0.46 -0.75 4.34 3.23 1x6hA17 ARG 60 HB2 -2.16 0.10 0.08 -0.04 1.90 -0.12 1x6hA17 ARG 60 HB3 -0.53 -0.11 0.19 -0.04 1.80 1.31 1x6hA17 ARG 60 HG2 -0.27 0.00 -0.02 -0.04 1.67 1.34 1x6hA17 ARG 60 HG3 -0.04 0.09 -0.01 -0.04 1.67 1.67 1x6hA17 ARG 60 HD2 -0.12 0.04 -0.04 -0.04 3.22 3.06 1x6hA17 ARG 60 HD3 -0.20 -0.04 -0.49 -0.04 3.22 2.45 1x6hA17 ASN 61 H -0.27 0.16 0.08 -0.55 8.53 7.96 1x6hA17 ASN 61 HA -0.13 0.09 0.33 -0.75 4.76 4.31 1x6hA17 ASN 61 HB2 -0.10 0.05 0.13 -0.04 2.88 2.92 1x6hA17 ASN 61 HB3 -0.10 -0.05 0.06 -0.04 2.79 2.66 1x6hA17 ASN 61 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.95 1x6hA17 ASN 61 HD22 -0.05 0.06 -0.01 -0.04 7.74 7.70 1x6hA17 THR 62 H -0.12 0.01 -0.45 -0.55 8.28 7.17 1x6hA17 THR 62 HA -0.05 0.07 0.31 -0.75 4.39 3.97 1x6hA17 THR 62 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 1x6hA17 THR 62 HG23 0.12 0.01 -0.02 -0.04 1.22 1.28 1x6hA17 MET 63 H -0.26 0.34 -0.29 -0.55 8.47 7.71 1x6hA17 MET 63 HA -1.29 0.02 0.47 -0.75 4.52 2.97 1x6hA17 MET 63 HB2 -0.46 0.07 0.13 -0.04 2.15 1.85 1x6hA17 MET 63 HB3 -0.25 0.02 0.15 -0.04 2.03 1.91 1x6hA17 MET 63 HG2 -1.00 -0.10 -0.05 -0.04 2.63 1.44 1x6hA17 MET 63 HG3 -0.08 0.17 -0.30 -0.04 2.56 2.31 1x6hA17 MET 63 HE3 0.13 -0.00 -0.24 -0.04 2.10 1.95 1x6hA17 ALA 64 H -0.20 0.59 -0.01 -0.55 8.40 8.23 1x6hA17 ALA 64 HA -0.08 0.00 0.32 -0.75 4.34 3.83 1x6hA17 ALA 64 HB3 -0.08 0.00 0.03 -0.04 1.41 1.32 1x6hA17 ARG 65 H -0.10 0.60 -0.20 -0.55 8.46 8.21 1x6hA17 ARG 65 HA -0.05 0.02 0.39 -0.75 4.34 3.96 1x6hA17 ARG 65 HB2 -0.03 0.10 0.08 -0.04 1.90 2.01 1x6hA17 ARG 65 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.73 1x6hA17 ARG 65 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 1x6hA17 ARG 65 HG3 -0.05 0.20 -0.01 -0.04 1.67 1.76 1x6hA17 ARG 65 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1x6hA17 ARG 65 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1x6hA17 HIS 66 H -0.04 0.38 -0.20 -0.55 8.41 8.00 1x6hA17 HIS 66 HA -0.02 0.01 0.39 -0.75 4.63 4.25 1x6hA17 HIS 66 HB2 0.01 -0.01 0.13 -0.04 3.26 3.35 1x6hA17 HIS 66 HB3 -0.38 0.14 0.28 -0.04 3.20 3.21 1x6hA17 HIS 66 HD2 -0.03 -0.05 -0.06 -0.04 6.97 6.78 1x6hA17 HIS 66 HE1 0.11 0.03 -0.04 -0.04 7.75 7.82 1x6hA17 ALA 67 H -0.09 0.64 -0.10 -0.55 8.40 8.30 1x6hA17 ALA 67 HA -0.22 -0.11 0.34 -0.75 4.34 3.60 1x6hA17 ALA 67 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1x6hA17 ASP 68 H -0.09 0.32 -0.40 -0.55 8.40 7.69 1x6hA17 ASP 68 HA -0.06 0.01 0.41 -0.75 4.63 4.24 1x6hA17 ASP 68 HB2 -0.05 0.15 0.19 -0.04 2.71 2.95 1x6hA17 ASP 68 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 1x6hA17 ASN 69 H -0.10 0.31 -0.04 -0.55 8.53 8.15 1x6hA17 ASN 69 HA -0.05 0.09 0.61 -0.75 4.76 4.66 1x6hA17 ASN 69 HB2 -0.04 0.02 0.12 -0.04 2.88 2.95 1x6hA17 ASN 69 HB3 -0.02 -0.06 0.14 -0.04 2.79 2.81 1x6hA17 ASN 69 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 1x6hA17 ASN 69 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.64 1x6hA17 CYS 70 H -0.22 0.23 -0.64 -0.55 8.50 7.31 1x6hA17 CYS 70 HA -0.18 -0.03 0.57 -0.75 4.58 4.19 1x6hA17 CYS 70 HB2 -0.98 -0.05 -0.15 -0.04 2.97 1.76 1x6hA17 CYS 70 HB3 -0.24 0.19 0.14 -0.04 2.97 3.02 1x6hA17 ALA 71 H -0.02 0.01 0.19 -0.55 8.40 8.03 1x6hA17 ALA 71 HA -0.02 0.24 0.89 -0.75 4.34 4.70 1x6hA17 ALA 71 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1x6hA17 GLY 72 H 0.02 0.07 0.18 -0.55 8.43 8.15 1x6hA17 GLY 72 HA2 0.03 0.03 -0.06 -0.51 4.01 3.50 1x6hA17 GLY 72 HA3 0.02 0.16 0.49 -0.51 4.01 4.17 1x6hA17 PRO 73 HA 0.04 0.03 0.49 -0.51 4.44 4.49 1x6hA17 PRO 73 HB2 0.02 -0.05 0.07 -0.04 2.28 2.29 1x6hA17 PRO 73 HB3 0.03 0.24 0.23 -0.04 2.02 2.47 1x6hA17 PRO 73 HG2 0.02 -0.03 -0.00 -0.04 2.03 1.97 1x6hA17 PRO 73 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1x6hA17 PRO 73 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1x6hA17 PRO 73 HD3 0.03 0.51 0.33 -0.04 3.65 4.48 1x6hA17 ASP 74 H 0.02 0.24 0.15 -0.55 8.40 8.26 1x6hA17 ASP 74 HA 0.01 0.10 0.66 -0.75 4.63 4.65 1x6hA17 ASP 74 HB2 0.02 0.07 -0.26 -0.04 2.71 2.51 1x6hA17 ASP 74 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.59 1x6hA17 GLY 75 H 0.01 0.14 0.08 -0.55 8.43 8.12 1x6hA17 GLY 75 HA2 0.01 0.02 0.42 -0.51 4.01 3.94 1x6hA17 GLY 75 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1x6hA17 VAL 76 H 0.00 0.21 0.24 -0.55 8.24 8.15 1x6hA17 VAL 76 HA 0.00 -0.01 0.49 -0.75 4.13 3.86 1x6hA17 VAL 76 HB 0.00 0.14 -0.21 -0.04 2.12 2.02 1x6hA17 VAL 76 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 1x6hA17 VAL 76 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1x6hA17 GLU 77 H 0.00 0.17 0.16 -0.55 8.60 8.39 1x6hA17 GLU 77 HA -0.00 0.20 0.99 -0.75 4.29 4.72 1x6hA17 GLU 77 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 1x6hA17 GLU 77 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1x6hA17 GLU 77 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 1x6hA17 GLU 77 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 1x6hA17 GLY 78 H -0.00 0.11 0.16 -0.55 8.43 8.16 1x6hA17 GLY 78 HA2 -0.00 0.18 0.74 -0.51 4.01 4.42 1x6hA17 GLY 78 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1x6hA17 GLU 79 H -0.00 0.29 0.17 -0.55 8.60 8.52 1x6hA17 GLU 79 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1x6hA17 GLU 79 HB2 -0.00 0.14 -0.46 -0.04 2.09 1.73 1x6hA17 GLU 79 HB3 -0.00 0.01 -0.12 -0.04 1.99 1.84 1x6hA17 GLU 79 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1x6hA17 GLU 79 HG3 -0.00 -0.17 0.12 -0.04 2.34 2.24 1x6hA17 ASN 80 H -0.00 0.15 0.11 -0.55 8.53 8.24 1x6hA17 ASN 80 HA -0.01 0.02 0.30 -0.75 4.76 4.33 1x6hA17 ASN 80 HB2 -0.00 0.20 -0.07 -0.04 2.88 2.96 1x6hA17 ASN 80 HB3 -0.00 -0.01 0.20 -0.04 2.79 2.94 1x6hA17 ASN 80 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1x6hA17 ASN 80 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1x6hA17 SER 81 H -0.01 0.08 -0.15 -0.55 8.46 7.83 1x6hA17 SER 81 HA -0.02 0.21 0.91 -0.75 4.49 4.85 1x6hA17 SER 81 HB2 -0.01 -0.01 -0.22 -0.04 3.95 3.66 1x6hA17 SER 81 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 1x6hA17 GLY 82 H -0.02 0.24 0.02 -0.55 8.43 8.12 1x6hA17 GLY 82 HA2 -0.03 0.21 0.74 -0.51 4.01 4.43 1x6hA17 GLY 82 HA3 -0.02 0.02 0.20 -0.51 4.01 3.70 1x6hA17 PRO 83 HA -0.04 0.06 0.45 -0.51 4.44 4.40 1x6hA17 PRO 83 HB2 -0.02 0.05 0.08 -0.04 2.28 2.34 1x6hA17 PRO 83 HB3 -0.03 0.06 0.10 -0.04 2.02 2.10 1x6hA17 PRO 83 HG2 -0.02 0.02 0.14 -0.04 2.03 2.12 1x6hA17 PRO 83 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 1x6hA17 PRO 83 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1x6hA17 PRO 83 HD3 -0.03 0.15 0.17 -0.04 3.65 3.90 1x6hA17 SER 84 H -0.02 0.18 0.27 -0.55 8.46 8.33 1x6hA17 SER 84 HA -0.01 0.12 0.67 -0.75 4.49 4.51 1x6hA17 SER 84 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 1x6hA17 SER 84 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1x6hA17 SER 85 H -0.01 0.09 0.10 -0.55 8.46 8.09 1x6hA17 SER 85 HA -0.01 0.06 0.39 -0.75 4.49 4.17 1x6hA17 SER 85 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 1x6hA17 SER 85 HB3 -0.01 0.06 0.02 -0.04 3.93 3.95 1x6hA17 GLY 86 H -0.02 0.17 0.14 -0.55 8.43 8.18 1x6hA17 GLY 86 HA2 -0.03 0.16 0.62 -0.51 4.01 4.26 1x6hA17 GLY 86 HA3 -0.02 0.12 0.12 -0.51 4.01 3.71