============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 20 0.900 -11.510 -2.655 -13.752 -99.200 -91.000 PHE 24 1.000 -2.088 0.700 -8.590 -99.200 -91.000 TRP 41 1.040 6.637 -9.859 -9.016 -99.200 -91.000 TRP6 41 1.020 5.779 -8.101 -10.314 -99.200 -91.000 PHE 54 1.000 2.705 -2.055 0.001 -99.200 -91.000 TRP 68 1.040 0.101 -2.983 -8.778 -99.200 -91.000 TRP6 68 1.020 2.254 -3.773 -8.277 -99.200 -91.000 HIS 70 0.900 -3.841 -12.076 -13.634 -99.200 -91.000 HIS 74 0.900 1.136 -10.253 -20.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh5A8 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.60 1wh5A8 GLY 1 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.70 1wh5A8 SER 2 H -0.00 0.31 0.14 -0.55 8.46 8.36 1wh5A8 SER 2 HA -0.00 0.04 0.51 -0.75 4.49 4.28 1wh5A8 SER 2 HB2 0.00 -0.08 0.02 -0.04 3.95 3.85 1wh5A8 SER 2 HB3 0.00 0.17 0.02 -0.04 3.93 4.07 1wh5A8 SER 3 H 0.00 0.07 0.08 -0.55 8.46 8.07 1wh5A8 SER 3 HA -0.00 -0.01 0.37 -0.75 4.49 4.09 1wh5A8 SER 3 HB2 -0.00 0.16 -0.32 -0.04 3.95 3.76 1wh5A8 SER 3 HB3 -0.00 -0.07 -0.04 -0.04 3.93 3.77 1wh5A8 GLY 4 H -0.00 0.08 0.07 -0.55 8.43 8.03 1wh5A8 GLY 4 HA2 -0.00 0.06 0.33 -0.51 4.01 3.88 1wh5A8 GLY 4 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1wh5A8 SER 5 H -0.00 0.27 -0.10 -0.55 8.46 8.08 1wh5A8 SER 5 HA -0.00 0.22 0.89 -0.75 4.49 4.85 1wh5A8 SER 5 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 1wh5A8 SER 5 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 1wh5A8 SER 6 H -0.00 0.22 -0.15 -0.55 8.46 7.98 1wh5A8 SER 6 HA -0.00 -0.03 0.31 -0.75 4.49 4.02 1wh5A8 SER 6 HB2 -0.00 0.02 -0.33 -0.04 3.95 3.60 1wh5A8 SER 6 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1wh5A8 GLY 7 H -0.00 0.05 -0.04 -0.55 8.43 7.89 1wh5A8 GLY 7 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 1wh5A8 GLY 7 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1wh5A8 SER 8 H -0.00 0.04 0.16 -0.55 8.46 8.12 1wh5A8 SER 8 HA -0.00 -0.10 0.38 -0.75 4.49 4.01 1wh5A8 SER 8 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1wh5A8 SER 8 HB3 -0.00 0.09 0.07 -0.04 3.93 4.05 1wh5A8 SER 9 H -0.00 -0.01 -0.06 -0.55 8.46 7.84 1wh5A8 SER 9 HA 0.00 0.10 0.45 -0.75 4.49 4.29 1wh5A8 SER 9 HB2 0.00 0.23 -0.45 -0.04 3.95 3.69 1wh5A8 SER 9 HB3 0.00 -0.06 -0.07 -0.04 3.93 3.76 1wh5A8 ALA 10 H 0.00 0.24 -0.04 -0.55 8.40 8.05 1wh5A8 ALA 10 HA 0.00 0.05 0.57 -0.75 4.34 4.21 1wh5A8 ALA 10 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1wh5A8 GLU 11 H 0.00 0.08 0.05 -0.55 8.60 8.19 1wh5A8 GLU 11 HA 0.00 0.04 0.33 -0.75 4.29 3.91 1wh5A8 GLU 11 HB2 0.00 0.01 -0.46 -0.04 2.09 1.61 1wh5A8 GLU 11 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1wh5A8 GLU 11 HG2 0.00 0.08 -0.05 -0.04 2.34 2.34 1wh5A8 GLU 11 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1wh5A8 ALA 12 H 0.00 0.28 -0.01 -0.55 8.40 8.12 1wh5A8 ALA 12 HA 0.00 0.09 0.62 -0.75 4.34 4.29 1wh5A8 ALA 12 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.32 1wh5A8 GLY 13 H 0.00 0.11 0.04 -0.55 8.43 8.04 1wh5A8 GLY 13 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1wh5A8 GLY 13 HA3 0.00 0.07 0.43 -0.51 4.01 4.00 1wh5A8 GLY 14 H 0.00 0.04 0.15 -0.55 8.43 8.08 1wh5A8 GLY 14 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1wh5A8 GLY 14 HA3 0.00 0.08 0.41 -0.51 4.01 4.00 1wh5A8 GLY 15 H 0.01 0.21 0.21 -0.55 8.43 8.31 1wh5A8 GLY 15 HA2 0.01 0.17 0.59 -0.51 4.01 4.27 1wh5A8 GLY 15 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 1wh5A8 ILE 16 H 0.01 0.17 0.09 -0.55 8.25 7.97 1wh5A8 ILE 16 HA 0.01 0.12 0.64 -0.75 4.18 4.20 1wh5A8 ILE 16 HB 0.02 -0.00 0.20 -0.04 1.89 2.06 1wh5A8 ILE 16 HG12 0.02 0.04 -0.01 -0.04 1.49 1.49 1wh5A8 ILE 16 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.08 1wh5A8 ILE 16 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 1wh5A8 ILE 16 HD13 0.01 0.01 0.01 -0.04 0.88 0.88 1wh5A8 ARG 17 H 0.01 0.37 0.17 -0.55 8.46 8.46 1wh5A8 ARG 17 HA 0.02 0.12 0.71 -0.75 4.34 4.44 1wh5A8 ARG 17 HB2 0.01 0.05 -0.22 -0.04 1.90 1.70 1wh5A8 ARG 17 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 1wh5A8 ARG 17 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.50 1wh5A8 ARG 17 HG3 0.01 0.02 -0.04 -0.04 1.67 1.61 1wh5A8 ARG 17 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 1wh5A8 ARG 17 HD3 0.01 -0.08 -0.23 -0.04 3.22 2.88 1wh5A8 LYS 18 H 0.02 0.18 -0.10 -0.55 8.42 7.97 1wh5A8 LYS 18 HA -0.00 0.00 0.51 -0.75 4.32 4.07 1wh5A8 LYS 18 HB2 0.00 -0.05 -0.38 -0.04 1.87 1.40 1wh5A8 LYS 18 HB3 -0.04 0.05 0.11 -0.04 1.79 1.87 1wh5A8 LYS 18 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1wh5A8 LYS 18 HG3 -0.00 0.04 0.20 -0.04 1.46 1.67 1wh5A8 LYS 18 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1wh5A8 LYS 18 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1wh5A8 LYS 18 HE2 0.01 -0.04 0.06 -0.04 2.99 2.98 1wh5A8 LYS 18 HE3 0.00 0.07 0.08 -0.04 2.99 3.10 1wh5A8 ARG 19 H 0.00 0.06 0.05 -0.55 8.46 8.03 1wh5A8 ARG 19 HA 0.04 0.05 0.30 -0.75 4.34 3.97 1wh5A8 ARG 19 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 1wh5A8 ARG 19 HB3 0.02 0.01 0.01 -0.04 1.80 1.81 1wh5A8 ARG 19 HG2 0.02 0.05 0.04 -0.04 1.67 1.74 1wh5A8 ARG 19 HG3 0.02 -0.06 0.07 -0.04 1.67 1.65 1wh5A8 ARG 19 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1wh5A8 ARG 19 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1wh5A8 HIS 20 H 0.10 0.14 0.03 -0.55 8.41 8.13 1wh5A8 HIS 20 HA 0.05 0.17 0.81 -0.75 4.63 4.90 1wh5A8 HIS 20 HB2 0.03 -0.02 0.03 -0.04 3.26 3.26 1wh5A8 HIS 20 HB3 0.02 -0.01 0.22 -0.04 3.20 3.40 1wh5A8 HIS 20 HD2 0.05 -0.05 -0.00 -0.04 6.97 6.92 1wh5A8 HIS 20 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.72 1wh5A8 ARG 21 H 0.04 0.15 -0.23 -0.55 8.46 7.87 1wh5A8 ARG 21 HA 0.03 0.14 0.51 -0.75 4.34 4.27 1wh5A8 ARG 21 HB2 0.04 0.01 -0.30 -0.04 1.90 1.60 1wh5A8 ARG 21 HB3 0.01 -0.04 0.13 -0.04 1.80 1.85 1wh5A8 ARG 21 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 1wh5A8 ARG 21 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 1wh5A8 ARG 21 HD2 0.01 0.01 0.10 -0.04 3.22 3.30 1wh5A8 ARG 21 HD3 0.03 0.13 0.14 -0.04 3.22 3.48 1wh5A8 THR 22 H -0.04 0.23 0.10 -0.55 8.28 8.02 1wh5A8 THR 22 HA -0.23 0.21 0.90 -0.75 4.39 4.51 1wh5A8 THR 22 HB -1.26 -0.05 -0.00 -0.04 4.32 2.97 1wh5A8 THR 22 HG23 0.11 0.04 -0.20 -0.04 1.22 1.13 1wh5A8 LYS 23 H -0.58 0.13 -0.05 -0.55 8.42 7.37 1wh5A8 LYS 23 HA -0.22 0.15 0.50 -0.75 4.32 4.00 1wh5A8 LYS 23 HB2 -0.12 -0.01 -0.29 -0.04 1.87 1.41 1wh5A8 LYS 23 HB3 -0.08 -0.03 0.12 -0.04 1.79 1.76 1wh5A8 LYS 23 HG2 -0.07 0.20 0.18 -0.04 1.46 1.72 1wh5A8 LYS 23 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.33 1wh5A8 LYS 23 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 1wh5A8 LYS 23 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 1wh5A8 LYS 23 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1wh5A8 LYS 23 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1wh5A8 PHE 24 H -0.58 0.19 -0.01 -0.55 8.34 7.38 1wh5A8 PHE 24 HA 0.00 0.04 0.55 -0.75 4.62 4.46 1wh5A8 PHE 24 HB2 0.15 0.06 0.06 -0.04 3.15 3.37 1wh5A8 PHE 24 HB3 -0.02 -0.01 -0.17 -0.04 3.06 2.83 1wh5A8 PHE 24 HD2 0.12 0.04 -0.06 -0.04 7.28 7.33 1wh5A8 PHE 24 HE2 0.18 0.05 -0.08 -0.04 7.38 7.49 1wh5A8 PHE 24 HZ 0.26 0.04 -0.08 -0.04 7.32 7.50 1wh5A8 THR 25 H 0.08 0.13 0.27 -0.55 8.28 8.21 1wh5A8 THR 25 HA 0.07 0.25 0.60 -0.75 4.39 4.55 1wh5A8 THR 25 HB 0.02 0.17 0.11 -0.04 4.32 4.58 1wh5A8 THR 25 HG23 0.02 -0.04 0.16 -0.04 1.22 1.32 1wh5A8 ALA 26 H 0.05 0.24 0.16 -0.55 8.40 8.30 1wh5A8 ALA 26 HA 0.07 0.09 0.32 -0.75 4.34 4.07 1wh5A8 ALA 26 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1wh5A8 GLU 27 H 0.02 -0.03 -0.64 -0.55 8.60 7.41 1wh5A8 GLU 27 HA -0.00 0.14 0.47 -0.75 4.29 4.15 1wh5A8 GLU 27 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1wh5A8 GLU 27 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.01 1wh5A8 GLU 27 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1wh5A8 GLU 27 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1wh5A8 GLN 28 H 0.01 0.02 0.08 -0.55 8.47 8.03 1wh5A8 GLN 28 HA -0.06 0.08 0.37 -0.75 4.36 3.99 1wh5A8 GLN 28 HB2 0.13 -0.17 0.17 -0.04 2.15 2.23 1wh5A8 GLN 28 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 1wh5A8 GLN 28 HG2 -0.01 -0.06 0.15 -0.04 2.40 2.44 1wh5A8 GLN 28 HG3 0.03 0.07 0.07 -0.04 2.39 2.51 1wh5A8 GLN 28 HE21 -0.10 -0.15 -0.12 -0.04 6.97 6.57 1wh5A8 GLN 28 HE22 -0.22 0.05 0.03 -0.04 7.69 7.50 1wh5A8 LYS 29 H 0.09 0.92 -0.35 -0.55 8.42 8.52 1wh5A8 LYS 29 HA 0.06 0.01 0.26 -0.75 4.32 3.89 1wh5A8 LYS 29 HB2 0.16 0.08 -0.54 -0.04 1.87 1.53 1wh5A8 LYS 29 HB3 0.14 0.01 -0.16 -0.04 1.79 1.74 1wh5A8 LYS 29 HG2 0.37 -0.02 -0.05 -0.04 1.46 1.71 1wh5A8 LYS 29 HG3 0.39 0.01 -0.07 -0.04 1.46 1.75 1wh5A8 LYS 29 HD2 0.16 -0.04 -0.11 -0.04 1.69 1.65 1wh5A8 LYS 29 HD3 0.20 0.01 -0.08 -0.04 1.68 1.77 1wh5A8 LYS 29 HE2 0.28 -0.02 -0.03 -0.04 2.99 3.17 1wh5A8 LYS 29 HE3 0.19 0.10 -0.02 -0.04 2.99 3.22 1wh5A8 GLU 30 H 0.05 0.52 -0.21 -0.55 8.60 8.41 1wh5A8 GLU 30 HA 0.06 -0.01 0.42 -0.75 4.29 4.01 1wh5A8 GLU 30 HB2 0.02 0.22 0.30 -0.04 2.09 2.60 1wh5A8 GLU 30 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 1wh5A8 GLU 30 HG2 0.06 -0.08 0.05 -0.04 2.34 2.33 1wh5A8 GLU 30 HG3 0.05 0.11 0.18 -0.04 2.34 2.64 1wh5A8 ARG 31 H -0.01 1.08 0.03 -0.55 8.46 9.00 1wh5A8 ARG 31 HA 0.04 -0.01 0.33 -0.75 4.34 3.94 1wh5A8 ARG 31 HB2 -0.02 0.02 0.16 -0.04 1.90 2.02 1wh5A8 ARG 31 HB3 0.06 -0.05 -0.01 -0.04 1.80 1.76 1wh5A8 ARG 31 HG2 -0.03 0.04 0.07 -0.04 1.67 1.71 1wh5A8 ARG 31 HG3 -0.09 -0.18 -0.37 -0.04 1.67 0.99 1wh5A8 ARG 31 HD2 -0.13 0.02 -0.07 -0.04 3.22 2.99 1wh5A8 ARG 31 HD3 -0.18 -0.01 -0.03 -0.04 3.22 2.96 1wh5A8 MET 32 H -0.21 0.70 -0.27 -0.55 8.47 8.14 1wh5A8 MET 32 HA -0.58 0.00 0.51 -0.75 4.52 3.69 1wh5A8 MET 32 HB2 -1.40 0.20 0.16 -0.04 2.15 1.07 1wh5A8 MET 32 HB3 -2.69 -0.06 0.00 -0.04 2.03 -0.76 1wh5A8 MET 32 HG2 -0.59 -0.06 0.00 -0.04 2.63 1.94 1wh5A8 MET 32 HG3 -0.50 0.18 0.05 -0.04 2.56 2.25 1wh5A8 MET 32 HE3 -0.77 -0.03 -0.13 -0.04 2.10 1.13 1wh5A8 LEU 33 H -0.05 0.63 0.04 -0.55 8.37 8.45 1wh5A8 LEU 33 HA 0.02 -0.02 0.43 -0.75 4.35 4.02 1wh5A8 LEU 33 HB2 0.11 0.09 0.25 -0.04 1.64 2.05 1wh5A8 LEU 33 HB3 0.09 -0.02 0.00 -0.04 1.64 1.67 1wh5A8 LEU 33 HG 0.29 -0.04 0.03 -0.04 1.64 1.88 1wh5A8 LEU 33 HD13 0.26 0.05 -0.12 -0.04 0.93 1.07 1wh5A8 LEU 33 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.05 1wh5A8 ALA 34 H -0.03 1.06 -0.06 -0.55 8.40 8.82 1wh5A8 ALA 34 HA -0.02 0.03 0.38 -0.75 4.34 3.97 1wh5A8 ALA 34 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1wh5A8 LEU 35 H -0.16 0.34 -0.39 -0.55 8.37 7.61 1wh5A8 LEU 35 HA -0.13 0.05 0.54 -0.75 4.35 4.06 1wh5A8 LEU 35 HB2 -0.28 0.04 0.14 -0.04 1.64 1.50 1wh5A8 LEU 35 HB3 -0.50 0.09 0.32 -0.04 1.64 1.51 1wh5A8 LEU 35 HG -0.36 -0.05 -0.21 -0.04 1.64 0.97 1wh5A8 LEU 35 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.69 1wh5A8 LEU 35 HD23 -1.17 -0.01 -0.02 -0.04 0.89 -0.35 1wh5A8 ALA 36 H -0.37 1.15 0.21 -0.55 8.40 8.84 1wh5A8 ALA 36 HA -0.42 -0.12 0.52 -0.75 4.34 3.56 1wh5A8 ALA 36 HB3 -1.39 0.07 0.13 -0.04 1.41 0.19 1wh5A8 GLU 37 H -0.28 0.75 -0.17 -0.55 8.60 8.36 1wh5A8 GLU 37 HA 0.19 0.02 0.40 -0.75 4.29 4.14 1wh5A8 GLU 37 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 1wh5A8 GLU 37 HB3 0.09 -0.04 0.09 -0.04 1.99 2.09 1wh5A8 GLU 37 HG2 0.51 -0.05 0.00 -0.04 2.34 2.76 1wh5A8 GLU 37 HG3 0.17 0.08 0.04 -0.04 2.34 2.60 1wh5A8 ARG 38 H -0.11 0.23 -0.95 -0.55 8.46 7.07 1wh5A8 ARG 38 HA 0.00 0.14 0.87 -0.75 4.34 4.59 1wh5A8 ARG 38 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.93 1wh5A8 ARG 38 HB3 -0.07 0.05 0.38 -0.04 1.80 2.12 1wh5A8 ARG 38 HG2 -0.04 -0.04 -0.24 -0.04 1.67 1.30 1wh5A8 ARG 38 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.50 1wh5A8 ARG 38 HD2 -0.02 0.03 0.00 -0.04 3.22 3.20 1wh5A8 ARG 38 HD3 -0.03 -0.07 -0.00 -0.04 3.22 3.08 1wh5A8 ILE 39 H -0.10 0.82 0.33 -0.55 8.25 8.75 1wh5A8 ILE 39 HA -0.01 0.06 0.62 -0.75 4.18 4.09 1wh5A8 ILE 39 HB -0.03 0.00 0.14 -0.04 1.89 1.95 1wh5A8 ILE 39 HG12 -0.16 0.19 0.05 -0.04 1.49 1.52 1wh5A8 ILE 39 HG13 -0.05 -0.27 0.06 -0.04 1.21 0.90 1wh5A8 ILE 39 HG23 -0.09 -0.01 0.05 -0.04 0.93 0.84 1wh5A8 ILE 39 HD13 -0.12 -0.05 -0.03 -0.04 0.88 0.63 1wh5A8 GLY 40 H -0.00 0.63 0.16 -0.55 8.43 8.67 1wh5A8 GLY 40 HA2 0.26 0.06 0.22 -0.51 4.01 4.04 1wh5A8 GLY 40 HA3 0.13 0.14 0.76 -0.51 4.01 4.53 1wh5A8 TRP 41 H -0.06 0.22 0.32 -0.55 7.97 7.90 1wh5A8 TRP 41 HA 0.04 -0.06 0.36 -0.75 4.62 4.21 1wh5A8 TRP 41 HB2 -0.00 0.22 -0.01 -0.04 3.23 3.40 1wh5A8 TRP 41 HB3 -0.00 -0.04 0.16 -0.04 3.23 3.31 1wh5A8 TRP 41 HD1 0.01 -0.01 -0.39 -0.04 7.22 6.79 1wh5A8 TRP 41 HE1 0.01 0.03 -0.17 -0.04 10.20 10.03 1wh5A8 TRP 41 HE3 -0.12 -0.01 0.08 -0.04 7.59 7.50 1wh5A8 TRP 41 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1wh5A8 TRP 41 HZ3 -0.47 -0.03 0.07 -0.04 7.13 6.65 1wh5A8 TRP 41 HH2 -0.17 0.00 -0.03 -0.04 7.19 6.96 1wh5A8 ARG 42 H 0.07 0.09 -0.36 -0.55 8.46 7.71 1wh5A8 ARG 42 HA 0.09 0.20 0.78 -0.75 4.34 4.65 1wh5A8 ARG 42 HB2 0.09 0.22 -0.35 -0.04 1.90 1.82 1wh5A8 ARG 42 HB3 0.04 -0.07 -0.23 -0.04 1.80 1.51 1wh5A8 ARG 42 HG2 0.04 -0.14 0.06 -0.04 1.67 1.59 1wh5A8 ARG 42 HG3 0.06 0.11 -0.01 -0.04 1.67 1.80 1wh5A8 ARG 42 HD2 0.04 0.08 -0.07 -0.04 3.22 3.23 1wh5A8 ARG 42 HD3 0.03 -0.10 -0.13 -0.04 3.22 2.98 1wh5A8 ILE 43 H 0.03 0.26 0.07 -0.55 8.25 8.06 1wh5A8 ILE 43 HA -0.01 0.12 0.93 -0.75 4.18 4.47 1wh5A8 ILE 43 HB 0.01 0.02 0.06 -0.04 1.89 1.95 1wh5A8 ILE 43 HG12 -0.04 -0.02 -0.15 -0.04 1.49 1.25 1wh5A8 ILE 43 HG13 -0.00 0.01 -0.68 -0.04 1.21 0.50 1wh5A8 ILE 43 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1wh5A8 ILE 43 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 1wh5A8 GLN 44 H -0.00 0.12 0.14 -0.55 8.47 8.17 1wh5A8 GLN 44 HA 0.01 0.35 0.99 -0.75 4.36 4.95 1wh5A8 GLN 44 HB2 0.00 -0.02 0.07 -0.04 2.15 2.17 1wh5A8 GLN 44 HB3 0.00 -0.08 0.16 -0.04 2.02 2.05 1wh5A8 GLN 44 HG2 0.01 0.16 -0.22 -0.04 2.40 2.32 1wh5A8 GLN 44 HG3 0.01 0.09 -0.14 -0.04 2.39 2.32 1wh5A8 GLN 44 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 1wh5A8 GLN 44 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1wh5A8 ARG 45 H 0.00 0.27 0.17 -0.55 8.46 8.35 1wh5A8 ARG 45 HA 0.00 0.11 0.41 -0.75 4.34 4.10 1wh5A8 ARG 45 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1wh5A8 ARG 45 HB3 0.00 0.05 0.13 -0.04 1.80 1.94 1wh5A8 ARG 45 HG2 0.00 -0.11 0.02 -0.04 1.67 1.54 1wh5A8 ARG 45 HG3 0.00 0.07 -0.03 -0.04 1.67 1.68 1wh5A8 ARG 45 HD2 0.00 0.03 0.08 -0.04 3.22 3.29 1wh5A8 ARG 45 HD3 0.00 -0.03 0.10 -0.04 3.22 3.25 1wh5A8 GLN 46 H 0.00 -0.04 -0.50 -0.55 8.47 7.39 1wh5A8 GLN 46 HA 0.00 0.23 0.69 -0.75 4.36 4.53 1wh5A8 GLN 46 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 1wh5A8 GLN 46 HB3 0.00 0.09 -0.01 -0.04 2.02 2.06 1wh5A8 GLN 46 HG2 0.00 -0.00 -0.09 -0.04 2.40 2.27 1wh5A8 GLN 46 HG3 0.00 0.01 0.00 -0.04 2.39 2.37 1wh5A8 GLN 46 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1wh5A8 GLN 46 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 1wh5A8 ASP 47 H -0.00 0.05 0.01 -0.55 8.40 7.90 1wh5A8 ASP 47 HA -0.01 0.16 0.43 -0.75 4.63 4.45 1wh5A8 ASP 47 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.70 1wh5A8 ASP 47 HB3 -0.04 0.04 0.14 -0.04 2.70 2.80 1wh5A8 ASP 48 H -0.01 0.24 -0.61 -0.55 8.40 7.48 1wh5A8 ASP 48 HA -0.01 -0.01 0.29 -0.75 4.63 4.15 1wh5A8 ASP 48 HB2 -0.00 0.10 -0.03 -0.04 2.71 2.74 1wh5A8 ASP 48 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 1wh5A8 GLU 49 H 0.00 0.34 -0.30 -0.55 8.60 8.09 1wh5A8 GLU 49 HA 0.01 0.02 0.32 -0.75 4.29 3.89 1wh5A8 GLU 49 HB2 0.00 0.15 0.12 -0.04 2.09 2.32 1wh5A8 GLU 49 HB3 0.00 0.02 -0.05 -0.04 1.99 1.92 1wh5A8 GLU 49 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1wh5A8 GLU 49 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1wh5A8 VAL 50 H -0.00 0.22 -0.26 -0.55 8.24 7.64 1wh5A8 VAL 50 HA 0.02 0.06 0.54 -0.75 4.13 3.99 1wh5A8 VAL 50 HB -0.02 0.04 0.15 -0.04 2.12 2.25 1wh5A8 VAL 50 HG13 0.01 -0.01 0.04 -0.04 0.97 0.96 1wh5A8 VAL 50 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 1wh5A8 ILE 51 H -0.01 0.87 0.05 -0.55 8.25 8.61 1wh5A8 ILE 51 HA -0.07 0.03 0.37 -0.75 4.18 3.75 1wh5A8 ILE 51 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 1wh5A8 ILE 51 HG12 -0.06 0.12 -0.12 -0.04 1.49 1.40 1wh5A8 ILE 51 HG13 -0.04 -0.10 -0.22 -0.04 1.21 0.82 1wh5A8 ILE 51 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1wh5A8 ILE 51 HD13 -0.14 0.02 -0.06 -0.04 0.88 0.67 1wh5A8 GLN 52 H 0.02 0.60 0.12 -0.55 8.47 8.66 1wh5A8 GLN 52 HA 0.04 -0.04 0.33 -0.75 4.36 3.93 1wh5A8 GLN 52 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 1wh5A8 GLN 52 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 1wh5A8 GLN 52 HG2 0.02 -0.03 0.06 -0.04 2.40 2.41 1wh5A8 GLN 52 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 1wh5A8 GLN 52 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1wh5A8 GLN 52 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1wh5A8 ARG 53 H 0.03 0.41 -0.47 -0.55 8.46 7.88 1wh5A8 ARG 53 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1wh5A8 ARG 53 HB2 0.02 0.01 0.18 -0.04 1.90 2.07 1wh5A8 ARG 53 HB3 0.04 0.07 0.33 -0.04 1.80 2.20 1wh5A8 ARG 53 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1wh5A8 ARG 53 HG3 0.02 -0.02 -0.35 -0.04 1.67 1.28 1wh5A8 ARG 53 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.16 1wh5A8 ARG 53 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 1wh5A8 PHE 54 H 0.16 1.10 0.09 -0.55 8.34 9.14 1wh5A8 PHE 54 HA -0.05 -0.04 0.44 -0.75 4.62 4.21 1wh5A8 PHE 54 HB2 -0.07 -0.03 0.16 -0.04 3.15 3.17 1wh5A8 PHE 54 HB3 -0.07 0.23 0.30 -0.04 3.06 3.47 1wh5A8 PHE 54 HD2 -0.10 0.08 -0.20 -0.04 7.28 7.02 1wh5A8 PHE 54 HE2 -0.19 0.01 -0.23 -0.04 7.38 6.92 1wh5A8 PHE 54 HZ -0.32 -0.01 -0.12 -0.04 7.32 6.82 1wh5A8 CYS 55 H 0.14 0.49 -0.61 -0.55 8.50 7.97 1wh5A8 CYS 55 HA -0.02 -0.16 0.54 -0.75 4.58 4.18 1wh5A8 CYS 55 HB2 0.05 0.25 0.12 -0.04 2.97 3.34 1wh5A8 CYS 55 HB3 0.03 -0.02 0.05 -0.04 2.97 2.98 1wh5A8 GLN 56 H -0.04 0.75 -0.28 -0.55 8.47 8.36 1wh5A8 GLN 56 HA -0.05 0.08 0.61 -0.75 4.36 4.25 1wh5A8 GLN 56 HB2 -0.04 0.14 0.19 -0.04 2.15 2.41 1wh5A8 GLN 56 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 1wh5A8 GLN 56 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.26 1wh5A8 GLN 56 HG3 -0.01 0.02 0.14 -0.04 2.39 2.50 1wh5A8 GLN 56 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 1wh5A8 GLN 56 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1wh5A8 GLU 57 H -0.17 0.20 -0.08 -0.55 8.60 8.01 1wh5A8 GLU 57 HA -0.11 0.13 0.61 -0.75 4.29 4.16 1wh5A8 GLU 57 HB2 -0.13 -0.03 0.07 -0.04 2.09 1.96 1wh5A8 GLU 57 HB3 -0.12 -0.01 0.07 -0.04 1.99 1.89 1wh5A8 GLU 57 HG2 -0.44 0.14 0.22 -0.04 2.34 2.22 1wh5A8 GLU 57 HG3 -0.41 0.01 -0.29 -0.04 2.34 1.61 1wh5A8 THR 58 H -0.41 0.38 -0.06 -0.55 8.28 7.64 1wh5A8 THR 58 HA -0.24 0.13 0.80 -0.75 4.39 4.31 1wh5A8 THR 58 HB -0.36 -0.11 0.05 -0.04 4.32 3.86 1wh5A8 THR 58 HG23 -1.15 0.05 -0.01 -0.04 1.22 0.07 1wh5A8 GLY 59 H -0.18 0.06 0.16 -0.55 8.43 7.92 1wh5A8 GLY 59 HA2 -0.05 0.28 0.36 -0.51 4.01 4.08 1wh5A8 GLY 59 HA3 -0.06 0.14 0.83 -0.51 4.01 4.42 1wh5A8 VAL 60 H -0.06 -0.04 0.05 -0.55 8.24 7.64 1wh5A8 VAL 60 HA 0.04 0.14 0.52 -0.75 4.13 4.08 1wh5A8 VAL 60 HB 0.14 -0.02 0.04 -0.04 2.12 2.24 1wh5A8 VAL 60 HG13 0.06 0.03 -0.09 -0.04 0.97 0.92 1wh5A8 VAL 60 HG23 0.05 0.01 -0.07 -0.04 0.95 0.89 1wh5A8 PRO 61 HA 0.03 0.18 0.55 -0.51 4.44 4.69 1wh5A8 PRO 61 HB2 0.04 -0.14 0.00 -0.04 2.28 2.14 1wh5A8 PRO 61 HB3 0.03 0.14 0.11 -0.04 2.02 2.26 1wh5A8 PRO 61 HG2 0.07 -0.05 0.07 -0.04 2.03 2.08 1wh5A8 PRO 61 HG3 0.04 0.14 0.09 -0.04 2.03 2.25 1wh5A8 PRO 61 HD2 0.10 0.02 0.19 -0.04 3.68 3.95 1wh5A8 PRO 61 HD3 0.05 0.28 0.26 -0.04 3.65 4.20 1wh5A8 ARG 62 H 0.03 0.23 0.16 -0.55 8.46 8.33 1wh5A8 ARG 62 HA 0.01 0.13 0.29 -0.75 4.34 4.02 1wh5A8 ARG 62 HB2 0.02 0.08 0.08 -0.04 1.90 2.04 1wh5A8 ARG 62 HB3 0.02 -0.04 0.14 -0.04 1.80 1.87 1wh5A8 ARG 62 HG2 0.01 0.01 -0.30 -0.04 1.67 1.35 1wh5A8 ARG 62 HG3 -0.00 -0.00 -0.09 -0.04 1.67 1.53 1wh5A8 ARG 62 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1wh5A8 ARG 62 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1wh5A8 GLN 63 H 0.03 0.14 -0.07 -0.55 8.47 8.02 1wh5A8 GLN 63 HA 0.03 0.09 0.31 -0.75 4.36 4.04 1wh5A8 GLN 63 HB2 0.02 -0.00 0.10 -0.04 2.15 2.23 1wh5A8 GLN 63 HB3 0.03 0.03 -0.05 -0.04 2.02 1.99 1wh5A8 GLN 63 HG2 0.03 0.01 0.08 -0.04 2.40 2.48 1wh5A8 GLN 63 HG3 0.02 0.01 0.09 -0.04 2.39 2.46 1wh5A8 GLN 63 HE21 0.01 -0.02 0.10 -0.04 6.97 7.02 1wh5A8 GLN 63 HE22 0.01 0.22 0.12 -0.04 7.69 8.00 1wh5A8 VAL 64 H 0.06 0.13 -0.80 -0.55 8.24 7.08 1wh5A8 VAL 64 HA 0.13 0.09 0.54 -0.75 4.13 4.13 1wh5A8 VAL 64 HB 0.09 0.17 0.14 -0.04 2.12 2.48 1wh5A8 VAL 64 HG13 0.24 -0.01 -0.17 -0.04 0.97 1.00 1wh5A8 VAL 64 HG23 0.12 -0.00 -0.04 -0.04 0.95 0.98 1wh5A8 LEU 65 H 0.03 0.66 0.09 -0.55 8.37 8.60 1wh5A8 LEU 65 HA -0.13 -0.01 0.30 -0.75 4.35 3.75 1wh5A8 LEU 65 HB2 -0.09 0.01 -0.04 -0.04 1.64 1.48 1wh5A8 LEU 65 HB3 -0.08 0.02 -0.00 -0.04 1.64 1.54 1wh5A8 LEU 65 HG -0.52 0.01 -0.05 -0.04 1.64 1.04 1wh5A8 LEU 65 HD13 -0.20 0.00 -0.11 -0.04 0.93 0.58 1wh5A8 LEU 65 HD23 -0.68 -0.01 0.02 -0.04 0.89 0.18 1wh5A8 LYS 66 H 0.07 0.29 -0.92 -0.55 8.42 7.30 1wh5A8 LYS 66 HA 0.08 0.09 0.54 -0.75 4.32 4.27 1wh5A8 LYS 66 HB2 0.03 -0.04 -0.08 -0.04 1.87 1.74 1wh5A8 LYS 66 HB3 0.05 0.07 0.11 -0.04 1.79 1.97 1wh5A8 LYS 66 HG2 0.04 0.02 -0.12 -0.04 1.46 1.37 1wh5A8 LYS 66 HG3 0.05 -0.01 -0.08 -0.04 1.46 1.39 1wh5A8 LYS 66 HD2 0.02 0.01 -0.03 -0.04 1.69 1.66 1wh5A8 LYS 66 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 1wh5A8 LYS 66 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1wh5A8 LYS 66 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1wh5A8 VAL 67 H 0.10 0.51 0.15 -0.55 8.24 8.44 1wh5A8 VAL 67 HA 0.12 0.01 0.37 -0.75 4.13 3.88 1wh5A8 VAL 67 HB 0.12 0.02 0.13 -0.04 2.12 2.34 1wh5A8 VAL 67 HG13 0.09 -0.01 0.01 -0.04 0.97 1.02 1wh5A8 VAL 67 HG23 0.04 0.01 0.15 -0.04 0.95 1.11 1wh5A8 TRP 68 H 0.28 0.85 -0.32 -0.55 7.97 8.22 1wh5A8 TRP 68 HA 0.02 -0.03 0.26 -0.75 4.62 4.12 1wh5A8 TRP 68 HB2 -0.14 0.00 -0.09 -0.04 3.23 2.96 1wh5A8 TRP 68 HB3 -0.14 0.04 -0.04 -0.04 3.23 3.05 1wh5A8 TRP 68 HD1 -0.99 -0.05 -0.08 -0.04 7.22 6.07 1wh5A8 TRP 68 HE1 -0.60 -0.04 -0.08 -0.04 10.20 9.45 1wh5A8 TRP 68 HE3 -0.23 0.12 -0.07 -0.04 7.59 7.37 1wh5A8 TRP 68 HZ2 -0.16 0.02 -0.02 -0.04 7.44 7.25 1wh5A8 TRP 68 HZ3 -0.65 0.01 -0.12 -0.04 7.13 6.33 1wh5A8 TRP 68 HH2 -0.38 -0.02 -0.24 -0.04 7.19 6.50 1wh5A8 LEU 69 H 0.32 0.39 -0.30 -0.55 8.37 8.24 1wh5A8 LEU 69 HA -0.05 -0.07 0.37 -0.75 4.35 3.85 1wh5A8 LEU 69 HB2 0.21 0.09 0.14 -0.04 1.64 2.04 1wh5A8 LEU 69 HB3 0.39 -0.01 0.07 -0.04 1.64 2.05 1wh5A8 LEU 69 HG 0.34 0.21 0.17 -0.04 1.64 2.32 1wh5A8 LEU 69 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 1wh5A8 LEU 69 HD23 0.11 -0.05 0.06 -0.04 0.89 0.96 1wh5A8 HIS 70 H 0.19 0.23 -0.14 -0.55 8.41 8.15 1wh5A8 HIS 70 HA 0.01 0.05 0.39 -0.75 4.63 4.32 1wh5A8 HIS 70 HB2 0.04 -0.07 0.11 -0.04 3.26 3.30 1wh5A8 HIS 70 HB3 0.03 0.06 0.14 -0.04 3.20 3.38 1wh5A8 HIS 70 HD2 0.03 -0.00 -0.11 -0.04 6.97 6.84 1wh5A8 HIS 70 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.67 1wh5A8 ASN 71 H 0.04 0.79 -0.15 -0.55 8.53 8.67 1wh5A8 ASN 71 HA -0.02 -0.05 0.34 -0.75 4.76 4.27 1wh5A8 ASN 71 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 1wh5A8 ASN 71 HB3 -0.03 -0.09 -0.07 -0.04 2.79 2.56 1wh5A8 ASN 71 HD21 0.16 -0.05 -0.39 -0.04 7.03 6.70 1wh5A8 ASN 71 HD22 0.11 -0.05 -0.09 -0.04 7.74 7.66 1wh5A8 ASN 72 H -0.26 0.43 -0.39 -0.55 8.53 7.77 1wh5A8 ASN 72 HA -0.21 0.05 0.72 -0.75 4.76 4.56 1wh5A8 ASN 72 HB2 -0.36 0.03 0.22 -0.04 2.88 2.73 1wh5A8 ASN 72 HB3 -0.07 -0.09 0.02 -0.04 2.79 2.61 1wh5A8 ASN 72 HD21 -1.09 0.60 -0.07 -0.04 7.03 6.44 1wh5A8 ASN 72 HD22 -1.64 -0.16 -0.13 -0.04 7.74 5.76 1wh5A8 LYS 73 H -0.02 0.25 0.21 -0.55 8.42 8.30 1wh5A8 LYS 73 HA -0.41 -0.09 0.32 -0.75 4.32 3.38 1wh5A8 LYS 73 HB2 -0.39 0.02 -0.15 -0.04 1.87 1.31 1wh5A8 LYS 73 HB3 -0.68 -0.08 0.07 -0.04 1.79 1.06 1wh5A8 LYS 73 HG2 0.16 -0.14 -0.29 -0.04 1.46 1.16 1wh5A8 LYS 73 HG3 -0.07 0.10 0.01 -0.04 1.46 1.46 1wh5A8 LYS 73 HD2 -0.03 -0.17 -0.17 -0.04 1.69 1.29 1wh5A8 LYS 73 HD3 -0.10 0.04 -0.17 -0.04 1.68 1.41 1wh5A8 LYS 73 HE2 0.17 -0.11 -0.16 -0.04 2.99 2.85 1wh5A8 LYS 73 HE3 0.13 0.00 0.04 -0.04 2.99 3.11 1wh5A8 HIS 74 H -0.11 0.03 0.14 -0.55 8.41 7.92 1wh5A8 HIS 74 HA -0.19 0.14 0.55 -0.75 4.63 4.38 1wh5A8 HIS 74 HB2 -0.14 0.02 0.18 -0.04 3.26 3.28 1wh5A8 HIS 74 HB3 -0.13 -0.04 0.25 -0.04 3.20 3.24 1wh5A8 HIS 74 HD2 -0.07 -0.03 0.04 -0.04 6.97 6.86 1wh5A8 HIS 74 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.61 1wh5A8 SER 75 H -0.23 0.42 0.19 -0.55 8.46 8.29 1wh5A8 SER 75 HA -0.11 -0.06 0.37 -0.75 4.49 3.93 1wh5A8 SER 75 HB2 -0.35 -0.05 -0.32 -0.04 3.95 3.19 1wh5A8 SER 75 HB3 -0.18 0.08 0.22 -0.04 3.93 4.00 1wh5A8 GLY 76 H 0.01 0.11 -0.04 -0.55 8.43 7.96 1wh5A8 GLY 76 HA2 -0.08 0.25 0.73 -0.51 4.01 4.40 1wh5A8 GLY 76 HA3 -0.06 0.01 0.20 -0.51 4.01 3.65 1wh5A8 PRO 77 HA 0.00 0.01 0.53 -0.51 4.44 4.46 1wh5A8 PRO 77 HB2 -0.01 0.01 -0.10 -0.04 2.28 2.14 1wh5A8 PRO 77 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 1wh5A8 PRO 77 HG2 -0.03 0.04 0.05 -0.04 2.03 2.04 1wh5A8 PRO 77 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1wh5A8 PRO 77 HD2 -0.05 0.15 0.09 -0.04 3.68 3.83 1wh5A8 PRO 77 HD3 -0.05 0.17 -0.19 -0.04 3.65 3.54 1wh5A8 SER 78 H 0.01 0.11 0.21 -0.55 8.46 8.24 1wh5A8 SER 78 HA 0.01 0.20 0.64 -0.75 4.49 4.58 1wh5A8 SER 78 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 1wh5A8 SER 78 HB3 0.03 0.11 0.08 -0.04 3.93 4.10 1wh5A8 SER 79 H 0.00 0.14 0.13 -0.55 8.46 8.18 1wh5A8 SER 79 HA 0.00 0.21 0.98 -0.75 4.49 4.93 1wh5A8 SER 79 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 1wh5A8 SER 79 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 1wh5A8 GLY 80 H -0.00 0.15 -0.01 -0.55 8.43 8.02 1wh5A8 GLY 80 HA2 -0.00 0.15 0.35 -0.51 4.01 4.00 1wh5A8 GLY 80 HA3 -0.01 0.09 0.10 -0.51 4.01 3.68