============================================================================= 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 -12.439 1.258 -3.425 -99.200 -91.000 PHE 24 1.000 -2.618 0.910 -7.779 -99.200 -91.000 TRP 41 1.040 6.575 -9.366 -9.153 -99.200 -91.000 TRP6 41 1.020 5.857 -7.537 -10.438 -99.200 -91.000 PHE 54 1.000 2.617 -1.856 -0.087 -99.200 -91.000 TRP 68 1.040 -0.009 -2.858 -8.906 -99.200 -91.000 TRP6 68 1.020 2.141 -3.539 -8.253 -99.200 -91.000 HIS 70 0.900 -3.610 -12.832 -12.830 -99.200 -91.000 HIS 74 0.900 8.874 -9.416 -16.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh5A13 GLY 1 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 1wh5A13 GLY 1 HA3 -0.00 -0.05 0.05 -0.51 4.01 3.49 1wh5A13 SER 2 H -0.01 0.13 0.04 -0.55 8.46 8.08 1wh5A13 SER 2 HA -0.00 0.19 0.87 -0.75 4.49 4.80 1wh5A13 SER 2 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1wh5A13 SER 2 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.05 1wh5A13 SER 3 H -0.00 0.29 -0.01 -0.55 8.46 8.19 1wh5A13 SER 3 HA -0.00 0.21 0.97 -0.75 4.49 4.91 1wh5A13 SER 3 HB2 -0.00 0.04 -0.05 -0.04 3.95 3.91 1wh5A13 SER 3 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 1wh5A13 GLY 4 H -0.00 0.28 -0.02 -0.55 8.43 8.14 1wh5A13 GLY 4 HA2 -0.00 0.11 0.92 -0.51 4.01 4.52 1wh5A13 GLY 4 HA3 -0.00 0.01 0.25 -0.51 4.01 3.76 1wh5A13 SER 5 H -0.00 0.08 0.05 -0.55 8.46 8.05 1wh5A13 SER 5 HA -0.00 -0.04 0.37 -0.75 4.49 4.06 1wh5A13 SER 5 HB2 -0.00 -0.06 -0.43 -0.04 3.95 3.42 1wh5A13 SER 5 HB3 -0.00 0.17 -0.00 -0.04 3.93 4.05 1wh5A13 SER 6 H 0.00 0.06 0.09 -0.55 8.46 8.06 1wh5A13 SER 6 HA 0.00 -0.07 0.29 -0.75 4.49 3.95 1wh5A13 SER 6 HB2 0.00 0.09 0.02 -0.04 3.95 4.02 1wh5A13 SER 6 HB3 0.00 -0.04 0.12 -0.04 3.93 3.97 1wh5A13 GLY 7 H 0.00 -0.05 0.08 -0.55 8.43 7.91 1wh5A13 GLY 7 HA2 0.00 0.21 0.76 -0.51 4.01 4.48 1wh5A13 GLY 7 HA3 0.00 -0.08 0.39 -0.51 4.01 3.81 1wh5A13 SER 8 H 0.00 0.07 0.08 -0.55 8.46 8.07 1wh5A13 SER 8 HA 0.00 -0.06 0.39 -0.75 4.49 4.07 1wh5A13 SER 8 HB2 0.00 -0.09 -0.22 -0.04 3.95 3.60 1wh5A13 SER 8 HB3 0.00 0.20 0.22 -0.04 3.93 4.31 1wh5A13 SER 9 H 0.00 0.10 -0.04 -0.55 8.46 7.98 1wh5A13 SER 9 HA 0.00 0.19 0.63 -0.75 4.49 4.55 1wh5A13 SER 9 HB2 0.00 -0.07 -0.15 -0.04 3.95 3.69 1wh5A13 SER 9 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 1wh5A13 ALA 10 H 0.00 0.26 0.04 -0.55 8.40 8.15 1wh5A13 ALA 10 HA 0.00 0.15 1.01 -0.75 4.34 4.75 1wh5A13 ALA 10 HB3 0.00 0.02 0.01 -0.04 1.41 1.39 1wh5A13 GLU 11 H 0.00 0.09 0.15 -0.55 8.60 8.30 1wh5A13 GLU 11 HA 0.00 0.22 0.94 -0.75 4.29 4.70 1wh5A13 GLU 11 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 1wh5A13 GLU 11 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 1wh5A13 GLU 11 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1wh5A13 GLU 11 HG3 0.00 -0.00 -0.16 -0.04 2.34 2.14 1wh5A13 ALA 12 H 0.01 0.02 0.18 -0.55 8.40 8.06 1wh5A13 ALA 12 HA 0.01 0.13 0.68 -0.75 4.34 4.40 1wh5A13 ALA 12 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1wh5A13 GLY 13 H 0.01 0.05 0.05 -0.55 8.43 7.98 1wh5A13 GLY 13 HA2 0.01 0.15 0.46 -0.51 4.01 4.12 1wh5A13 GLY 13 HA3 0.01 -0.08 0.35 -0.51 4.01 3.78 1wh5A13 GLY 14 H 0.01 0.03 0.07 -0.55 8.43 7.98 1wh5A13 GLY 14 HA2 0.01 0.21 0.70 -0.51 4.01 4.43 1wh5A13 GLY 14 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 1wh5A13 GLY 15 H 0.01 0.02 0.03 -0.55 8.43 7.94 1wh5A13 GLY 15 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 1wh5A13 GLY 15 HA3 0.01 0.29 0.79 -0.51 4.01 4.59 1wh5A13 ILE 16 H 0.01 0.15 0.09 -0.55 8.25 7.95 1wh5A13 ILE 16 HA 0.02 0.07 0.58 -0.75 4.18 4.10 1wh5A13 ILE 16 HB 0.01 0.02 0.21 -0.04 1.89 2.09 1wh5A13 ILE 16 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 1wh5A13 ILE 16 HG13 0.01 -0.13 -0.01 -0.04 1.21 1.04 1wh5A13 ILE 16 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1wh5A13 ILE 16 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 1wh5A13 ARG 17 H 0.02 0.29 0.08 -0.55 8.46 8.30 1wh5A13 ARG 17 HA 0.01 0.11 0.63 -0.75 4.34 4.34 1wh5A13 ARG 17 HB2 0.01 -0.01 -0.39 -0.04 1.90 1.48 1wh5A13 ARG 17 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1wh5A13 ARG 17 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 1wh5A13 ARG 17 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 1wh5A13 ARG 17 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1wh5A13 ARG 17 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 1wh5A13 LYS 18 H 0.02 0.20 -0.03 -0.55 8.42 8.05 1wh5A13 LYS 18 HA 0.06 0.17 0.82 -0.75 4.32 4.61 1wh5A13 LYS 18 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 1wh5A13 LYS 18 HB3 0.04 0.04 0.18 -0.04 1.79 2.01 1wh5A13 LYS 18 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 1wh5A13 LYS 18 HG3 0.06 0.03 0.01 -0.04 1.46 1.51 1wh5A13 LYS 18 HD2 0.04 0.01 -0.11 -0.04 1.69 1.59 1wh5A13 LYS 18 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.56 1wh5A13 LYS 18 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1wh5A13 LYS 18 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1wh5A13 ARG 19 H 0.06 0.39 -0.20 -0.55 8.46 8.15 1wh5A13 ARG 19 HA 0.04 0.11 0.63 -0.75 4.34 4.37 1wh5A13 ARG 19 HB2 0.00 0.03 -0.29 -0.04 1.90 1.60 1wh5A13 ARG 19 HB3 -0.03 0.01 0.01 -0.04 1.80 1.74 1wh5A13 ARG 19 HG2 -0.00 -0.04 -0.09 -0.04 1.67 1.50 1wh5A13 ARG 19 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.64 1wh5A13 ARG 19 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.09 1wh5A13 ARG 19 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.09 1wh5A13 HIS 20 H 0.10 0.21 -0.06 -0.55 8.41 8.11 1wh5A13 HIS 20 HA 0.01 0.06 0.48 -0.75 4.63 4.43 1wh5A13 HIS 20 HB2 0.03 -0.04 -0.43 -0.04 3.26 2.79 1wh5A13 HIS 20 HB3 0.04 -0.03 -0.04 -0.04 3.20 3.12 1wh5A13 HIS 20 HD2 0.01 0.06 0.02 -0.04 6.97 7.01 1wh5A13 HIS 20 HE1 0.02 -0.01 0.03 -0.04 7.75 7.74 1wh5A13 ARG 21 H 0.09 0.14 0.09 -0.55 8.46 8.23 1wh5A13 ARG 21 HA 0.02 0.04 0.47 -0.75 4.34 4.12 1wh5A13 ARG 21 HB2 -0.00 0.08 -0.01 -0.04 1.90 1.92 1wh5A13 ARG 21 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1wh5A13 ARG 21 HG2 0.04 -0.02 0.11 -0.04 1.67 1.76 1wh5A13 ARG 21 HG3 0.08 -0.01 0.14 -0.04 1.67 1.84 1wh5A13 ARG 21 HD2 0.01 0.01 -0.06 -0.04 3.22 3.13 1wh5A13 ARG 21 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1wh5A13 THR 22 H -0.08 0.16 0.25 -0.55 8.28 8.06 1wh5A13 THR 22 HA -0.18 0.20 0.88 -0.75 4.39 4.54 1wh5A13 THR 22 HB -1.31 -0.10 0.04 -0.04 4.32 2.90 1wh5A13 THR 22 HG23 0.12 0.04 -0.18 -0.04 1.22 1.16 1wh5A13 LYS 23 H -0.41 0.15 -0.04 -0.55 8.42 7.57 1wh5A13 LYS 23 HA -0.24 0.13 0.58 -0.75 4.32 4.03 1wh5A13 LYS 23 HB2 -0.10 0.01 -0.25 -0.04 1.87 1.50 1wh5A13 LYS 23 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.80 1wh5A13 LYS 23 HG2 -0.09 0.15 0.14 -0.04 1.46 1.61 1wh5A13 LYS 23 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.34 1wh5A13 LYS 23 HD2 -0.04 -0.03 -0.13 -0.04 1.69 1.45 1wh5A13 LYS 23 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1wh5A13 LYS 23 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1wh5A13 LYS 23 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1wh5A13 PHE 24 H -0.69 0.17 -0.03 -0.55 8.34 7.24 1wh5A13 PHE 24 HA -0.03 0.02 0.53 -0.75 4.62 4.38 1wh5A13 PHE 24 HB2 0.10 0.06 0.06 -0.04 3.15 3.33 1wh5A13 PHE 24 HB3 -0.08 -0.01 -0.11 -0.04 3.06 2.81 1wh5A13 PHE 24 HD2 0.12 0.04 -0.07 -0.04 7.28 7.33 1wh5A13 PHE 24 HE2 0.17 0.06 -0.05 -0.04 7.38 7.52 1wh5A13 PHE 24 HZ 0.08 0.04 -0.05 -0.04 7.32 7.34 1wh5A13 THR 25 H 0.09 0.09 0.26 -0.55 8.28 8.17 1wh5A13 THR 25 HA 0.07 0.27 0.69 -0.75 4.39 4.67 1wh5A13 THR 25 HB 0.03 0.17 0.08 -0.04 4.32 4.55 1wh5A13 THR 25 HG23 0.02 -0.04 0.11 -0.04 1.22 1.27 1wh5A13 ALA 26 H 0.04 0.24 0.15 -0.55 8.40 8.28 1wh5A13 ALA 26 HA 0.06 0.10 0.34 -0.75 4.34 4.08 1wh5A13 ALA 26 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1wh5A13 GLU 27 H 0.02 0.03 -0.40 -0.55 8.60 7.70 1wh5A13 GLU 27 HA -0.01 0.13 0.40 -0.75 4.29 4.06 1wh5A13 GLU 27 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1wh5A13 GLU 27 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.00 1wh5A13 GLU 27 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1wh5A13 GLU 27 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1wh5A13 GLN 28 H -0.00 0.03 0.03 -0.55 8.47 7.98 1wh5A13 GLN 28 HA -0.08 0.07 0.35 -0.75 4.36 3.94 1wh5A13 GLN 28 HB2 0.10 -0.15 0.17 -0.04 2.15 2.23 1wh5A13 GLN 28 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 1wh5A13 GLN 28 HG2 -0.00 -0.05 0.15 -0.04 2.40 2.45 1wh5A13 GLN 28 HG3 0.06 0.07 0.06 -0.04 2.39 2.54 1wh5A13 GLN 28 HE21 -0.10 -0.15 -0.08 -0.04 6.97 6.60 1wh5A13 GLN 28 HE22 -0.22 0.06 0.03 -0.04 7.69 7.53 1wh5A13 LYS 29 H 0.05 0.97 -0.35 -0.55 8.42 8.54 1wh5A13 LYS 29 HA 0.01 -0.01 0.30 -0.75 4.32 3.87 1wh5A13 LYS 29 HB2 0.12 0.10 -0.35 -0.04 1.87 1.69 1wh5A13 LYS 29 HB3 0.15 0.03 -0.11 -0.04 1.79 1.82 1wh5A13 LYS 29 HG2 0.44 -0.04 -0.06 -0.04 1.46 1.76 1wh5A13 LYS 29 HG3 0.30 0.09 -0.19 -0.04 1.46 1.62 1wh5A13 LYS 29 HD2 0.18 -0.02 -0.10 -0.04 1.69 1.71 1wh5A13 LYS 29 HD3 0.28 0.03 -0.06 -0.04 1.68 1.88 1wh5A13 LYS 29 HE2 0.22 0.02 -0.03 -0.04 2.99 3.15 1wh5A13 LYS 29 HE3 0.20 0.14 -0.05 -0.04 2.99 3.24 1wh5A13 GLU 30 H 0.04 0.78 0.01 -0.55 8.60 8.89 1wh5A13 GLU 30 HA 0.05 -0.03 0.38 -0.75 4.29 3.93 1wh5A13 GLU 30 HB2 0.01 0.12 0.25 -0.04 2.09 2.43 1wh5A13 GLU 30 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 1wh5A13 GLU 30 HG2 0.06 -0.11 0.08 -0.04 2.34 2.33 1wh5A13 GLU 30 HG3 0.04 0.04 0.11 -0.04 2.34 2.48 1wh5A13 ARG 31 H -0.02 1.02 -0.14 -0.55 8.46 8.77 1wh5A13 ARG 31 HA 0.04 0.02 0.35 -0.75 4.34 3.98 1wh5A13 ARG 31 HB2 0.00 0.03 0.18 -0.04 1.90 2.07 1wh5A13 ARG 31 HB3 0.10 -0.05 -0.03 -0.04 1.80 1.77 1wh5A13 ARG 31 HG2 -0.04 0.06 -0.00 -0.04 1.67 1.65 1wh5A13 ARG 31 HG3 -0.10 -0.16 -0.33 -0.04 1.67 1.04 1wh5A13 ARG 31 HD2 -0.12 0.03 -0.07 -0.04 3.22 3.02 1wh5A13 ARG 31 HD3 -0.19 -0.01 -0.07 -0.04 3.22 2.91 1wh5A13 MET 32 H -0.19 0.86 0.06 -0.55 8.47 8.65 1wh5A13 MET 32 HA -0.64 -0.01 0.44 -0.75 4.52 3.55 1wh5A13 MET 32 HB2 -1.51 0.13 0.17 -0.04 2.15 0.90 1wh5A13 MET 32 HB3 -2.13 -0.05 0.01 -0.04 2.03 -0.18 1wh5A13 MET 32 HG2 -0.66 -0.07 0.03 -0.04 2.63 1.89 1wh5A13 MET 32 HG3 -0.52 0.22 0.10 -0.04 2.56 2.32 1wh5A13 MET 32 HE3 -1.60 -0.02 -0.13 -0.04 2.10 0.30 1wh5A13 LEU 33 H -0.04 0.93 -0.01 -0.55 8.37 8.71 1wh5A13 LEU 33 HA -0.12 -0.03 0.40 -0.75 4.35 3.84 1wh5A13 LEU 33 HB2 0.13 0.21 0.10 -0.04 1.64 2.04 1wh5A13 LEU 33 HB3 0.07 -0.00 -0.04 -0.04 1.64 1.63 1wh5A13 LEU 33 HG 0.15 -0.05 0.01 -0.04 1.64 1.71 1wh5A13 LEU 33 HD13 0.29 0.02 -0.10 -0.04 0.93 1.10 1wh5A13 LEU 33 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.08 1wh5A13 ALA 34 H -0.04 0.88 -0.16 -0.55 8.40 8.53 1wh5A13 ALA 34 HA -0.02 0.01 0.43 -0.75 4.34 4.00 1wh5A13 ALA 34 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1wh5A13 LEU 35 H -0.16 0.32 -0.47 -0.55 8.37 7.51 1wh5A13 LEU 35 HA -0.11 0.10 0.68 -0.75 4.35 4.27 1wh5A13 LEU 35 HB2 -0.18 0.03 0.09 -0.04 1.64 1.54 1wh5A13 LEU 35 HB3 -0.46 0.08 0.30 -0.04 1.64 1.52 1wh5A13 LEU 35 HG -0.26 -0.08 -0.22 -0.04 1.64 1.03 1wh5A13 LEU 35 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1wh5A13 LEU 35 HD23 -0.85 -0.01 -0.03 -0.04 0.89 -0.04 1wh5A13 ALA 36 H -0.35 1.19 0.30 -0.55 8.40 8.99 1wh5A13 ALA 36 HA -0.31 -0.10 0.52 -0.75 4.34 3.69 1wh5A13 ALA 36 HB3 -1.10 0.03 0.16 -0.04 1.41 0.47 1wh5A13 GLU 37 H -0.22 0.25 -0.96 -0.55 8.60 7.12 1wh5A13 GLU 37 HA 0.16 0.10 0.71 -0.75 4.29 4.51 1wh5A13 GLU 37 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 1wh5A13 GLU 37 HB3 0.08 -0.04 0.08 -0.04 1.99 2.06 1wh5A13 GLU 37 HG2 0.43 -0.05 -0.01 -0.04 2.34 2.67 1wh5A13 GLU 37 HG3 0.09 0.17 0.00 -0.04 2.34 2.56 1wh5A13 ARG 38 H -0.08 0.62 -0.18 -0.55 8.46 8.28 1wh5A13 ARG 38 HA 0.02 0.20 0.93 -0.75 4.34 4.73 1wh5A13 ARG 38 HB2 -0.00 -0.07 0.16 -0.04 1.90 1.94 1wh5A13 ARG 38 HB3 -0.02 0.17 0.18 -0.04 1.80 2.09 1wh5A13 ARG 38 HG2 -0.05 -0.08 0.17 -0.04 1.67 1.66 1wh5A13 ARG 38 HG3 -0.05 0.13 -0.02 -0.04 1.67 1.68 1wh5A13 ARG 38 HD2 -0.02 -0.10 -0.12 -0.04 3.22 2.94 1wh5A13 ARG 38 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1wh5A13 ILE 39 H -0.04 0.06 0.04 -0.55 8.25 7.76 1wh5A13 ILE 39 HA 0.01 0.20 0.93 -0.75 4.18 4.56 1wh5A13 ILE 39 HB -0.00 0.04 0.09 -0.04 1.89 1.98 1wh5A13 ILE 39 HG12 -0.11 0.21 0.07 -0.04 1.49 1.61 1wh5A13 ILE 39 HG13 -0.01 -0.27 0.08 -0.04 1.21 0.97 1wh5A13 ILE 39 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 1wh5A13 ILE 39 HD13 -0.08 -0.04 -0.03 -0.04 0.88 0.69 1wh5A13 GLY 40 H 0.07 0.14 0.02 -0.55 8.43 8.10 1wh5A13 GLY 40 HA2 0.32 0.08 0.29 -0.51 4.01 4.19 1wh5A13 GLY 40 HA3 0.16 0.16 0.77 -0.51 4.01 4.58 1wh5A13 TRP 41 H 0.05 0.04 0.35 -0.55 7.97 7.85 1wh5A13 TRP 41 HA 0.04 -0.07 0.42 -0.75 4.62 4.25 1wh5A13 TRP 41 HB2 -0.01 0.24 0.17 -0.04 3.23 3.59 1wh5A13 TRP 41 HB3 -0.02 -0.06 0.23 -0.04 3.23 3.35 1wh5A13 TRP 41 HD1 0.02 -0.13 -0.28 -0.04 7.22 6.79 1wh5A13 TRP 41 HE1 0.03 0.00 -0.13 -0.04 10.20 10.07 1wh5A13 TRP 41 HE3 -0.20 0.03 0.17 -0.04 7.59 7.56 1wh5A13 TRP 41 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.38 1wh5A13 TRP 41 HZ3 -0.53 -0.03 0.10 -0.04 7.13 6.63 1wh5A13 TRP 41 HH2 -0.17 0.01 -0.00 -0.04 7.19 6.98 1wh5A13 ARG 42 H 0.09 0.08 -0.22 -0.55 8.46 7.85 1wh5A13 ARG 42 HA 0.10 0.20 0.76 -0.75 4.34 4.64 1wh5A13 ARG 42 HB2 0.10 0.17 -0.38 -0.04 1.90 1.74 1wh5A13 ARG 42 HB3 0.06 -0.05 -0.23 -0.04 1.80 1.54 1wh5A13 ARG 42 HG2 0.05 -0.04 0.04 -0.04 1.67 1.67 1wh5A13 ARG 42 HG3 0.07 0.08 0.09 -0.04 1.67 1.88 1wh5A13 ARG 42 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1wh5A13 ARG 42 HD3 0.05 0.08 -0.06 -0.04 3.22 3.25 1wh5A13 ILE 43 H 0.04 0.26 0.13 -0.55 8.25 8.14 1wh5A13 ILE 43 HA 0.00 0.13 0.95 -0.75 4.18 4.50 1wh5A13 ILE 43 HB 0.02 0.03 0.03 -0.04 1.89 1.92 1wh5A13 ILE 43 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 1wh5A13 ILE 43 HG13 -0.02 0.09 -0.27 -0.04 1.21 0.97 1wh5A13 ILE 43 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1wh5A13 ILE 43 HD13 0.04 0.02 -0.28 -0.04 0.88 0.62 1wh5A13 GLN 44 H 0.00 0.11 0.19 -0.55 8.47 8.22 1wh5A13 GLN 44 HA 0.01 0.30 0.74 -0.75 4.36 4.66 1wh5A13 GLN 44 HB2 0.01 -0.10 0.04 -0.04 2.15 2.06 1wh5A13 GLN 44 HB3 0.01 -0.07 0.20 -0.04 2.02 2.12 1wh5A13 GLN 44 HG2 0.02 0.31 -0.05 -0.04 2.40 2.63 1wh5A13 GLN 44 HG3 0.02 0.02 -0.43 -0.04 2.39 1.96 1wh5A13 GLN 44 HE21 0.02 0.05 0.03 -0.04 6.97 7.02 1wh5A13 GLN 44 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1wh5A13 ARG 45 H 0.01 0.28 0.16 -0.55 8.46 8.36 1wh5A13 ARG 45 HA 0.00 0.15 0.60 -0.75 4.34 4.34 1wh5A13 ARG 45 HB2 0.01 0.04 0.11 -0.04 1.90 2.01 1wh5A13 ARG 45 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 1wh5A13 ARG 45 HG2 0.00 -0.02 0.20 -0.04 1.67 1.81 1wh5A13 ARG 45 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1wh5A13 ARG 45 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.09 1wh5A13 ARG 45 HD3 0.00 0.01 0.07 -0.04 3.22 3.27 1wh5A13 GLN 46 H 0.00 -0.06 -0.38 -0.55 8.47 7.48 1wh5A13 GLN 46 HA 0.00 0.30 0.88 -0.75 4.36 4.78 1wh5A13 GLN 46 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 1wh5A13 GLN 46 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 1wh5A13 GLN 46 HG2 0.00 -0.02 -0.21 -0.04 2.40 2.14 1wh5A13 GLN 46 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 1wh5A13 GLN 46 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1wh5A13 GLN 46 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1wh5A13 ASP 47 H -0.00 0.01 -0.02 -0.55 8.40 7.83 1wh5A13 ASP 47 HA -0.01 0.22 0.59 -0.75 4.63 4.69 1wh5A13 ASP 47 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.67 1wh5A13 ASP 47 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 1wh5A13 ASP 48 H -0.00 0.13 -0.42 -0.55 8.40 7.56 1wh5A13 ASP 48 HA -0.00 0.03 0.32 -0.75 4.63 4.22 1wh5A13 ASP 48 HB2 0.00 0.07 -0.08 -0.04 2.71 2.66 1wh5A13 ASP 48 HB3 0.00 0.07 -0.14 -0.04 2.70 2.59 1wh5A13 GLU 49 H 0.00 0.23 -0.52 -0.55 8.60 7.77 1wh5A13 GLU 49 HA 0.01 0.09 0.36 -0.75 4.29 3.99 1wh5A13 GLU 49 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 1wh5A13 GLU 49 HB3 0.00 0.05 -0.07 -0.04 1.99 1.94 1wh5A13 GLU 49 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 1wh5A13 GLU 49 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1wh5A13 VAL 50 H 0.00 0.15 -0.12 -0.55 8.24 7.72 1wh5A13 VAL 50 HA 0.02 0.10 0.50 -0.75 4.13 4.00 1wh5A13 VAL 50 HB -0.02 0.02 0.12 -0.04 2.12 2.21 1wh5A13 VAL 50 HG13 0.02 -0.00 0.05 -0.04 0.97 0.99 1wh5A13 VAL 50 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 1wh5A13 ILE 51 H -0.01 0.84 -0.08 -0.55 8.25 8.45 1wh5A13 ILE 51 HA -0.03 0.04 0.44 -0.75 4.18 3.87 1wh5A13 ILE 51 HB -0.01 0.05 0.13 -0.04 1.89 2.01 1wh5A13 ILE 51 HG12 -0.04 0.11 -0.12 -0.04 1.49 1.40 1wh5A13 ILE 51 HG13 -0.03 -0.10 -0.23 -0.04 1.21 0.81 1wh5A13 ILE 51 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1wh5A13 ILE 51 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 1wh5A13 GLN 52 H 0.01 0.95 0.11 -0.55 8.47 9.00 1wh5A13 GLN 52 HA 0.02 -0.03 0.39 -0.75 4.36 3.99 1wh5A13 GLN 52 HB2 0.01 0.10 0.10 -0.04 2.15 2.32 1wh5A13 GLN 52 HB3 0.01 -0.00 0.04 -0.04 2.02 2.02 1wh5A13 GLN 52 HG2 0.01 -0.08 0.04 -0.04 2.40 2.33 1wh5A13 GLN 52 HG3 0.01 0.05 0.10 -0.04 2.39 2.51 1wh5A13 GLN 52 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1wh5A13 GLN 52 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1wh5A13 ARG 53 H 0.03 0.26 -0.60 -0.55 8.46 7.59 1wh5A13 ARG 53 HA 0.00 0.17 0.56 -0.75 4.34 4.32 1wh5A13 ARG 53 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 1wh5A13 ARG 53 HB3 0.03 -0.05 0.27 -0.04 1.80 2.01 1wh5A13 ARG 53 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 1wh5A13 ARG 53 HG3 0.01 -0.06 -0.35 -0.04 1.67 1.22 1wh5A13 ARG 53 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.06 1wh5A13 ARG 53 HD3 -0.01 0.06 0.10 -0.04 3.22 3.34 1wh5A13 PHE 54 H 0.15 0.88 0.02 -0.55 8.34 8.84 1wh5A13 PHE 54 HA -0.07 0.01 0.43 -0.75 4.62 4.24 1wh5A13 PHE 54 HB2 -0.08 0.09 0.19 -0.04 3.15 3.30 1wh5A13 PHE 54 HB3 -0.08 0.13 0.27 -0.04 3.06 3.34 1wh5A13 PHE 54 HD2 -0.12 0.08 -0.13 -0.04 7.28 7.06 1wh5A13 PHE 54 HE2 -0.23 -0.01 -0.21 -0.04 7.38 6.89 1wh5A13 PHE 54 HZ -0.35 -0.01 -0.07 -0.04 7.32 6.86 1wh5A13 CYS 55 H 0.12 0.52 -0.35 -0.55 8.50 8.24 1wh5A13 CYS 55 HA -0.05 -0.25 0.45 -0.75 4.58 3.98 1wh5A13 CYS 55 HB2 0.07 0.01 0.10 -0.04 2.97 3.11 1wh5A13 CYS 55 HB3 0.02 0.16 0.01 -0.04 2.97 3.12 1wh5A13 GLN 56 H -0.06 0.52 -0.77 -0.55 8.47 7.61 1wh5A13 GLN 56 HA -0.06 0.09 0.64 -0.75 4.36 4.28 1wh5A13 GLN 56 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.09 1wh5A13 GLN 56 HB3 -0.03 0.07 0.20 -0.04 2.02 2.22 1wh5A13 GLN 56 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 1wh5A13 GLN 56 HG3 -0.07 0.07 -0.12 -0.04 2.39 2.23 1wh5A13 GLN 56 HE21 -0.05 -0.02 -0.14 -0.04 6.97 6.71 1wh5A13 GLN 56 HE22 -0.05 -0.05 -0.08 -0.04 7.69 7.47 1wh5A13 GLU 57 H -0.21 0.23 -0.07 -0.55 8.60 8.01 1wh5A13 GLU 57 HA -0.13 0.17 0.77 -0.75 4.29 4.34 1wh5A13 GLU 57 HB2 -0.15 -0.04 0.09 -0.04 2.09 1.95 1wh5A13 GLU 57 HB3 -0.13 0.01 0.05 -0.04 1.99 1.87 1wh5A13 GLU 57 HG2 -0.49 0.06 0.24 -0.04 2.34 2.10 1wh5A13 GLU 57 HG3 -0.52 -0.01 -0.33 -0.04 2.34 1.44 1wh5A13 THR 58 H -0.44 0.47 0.05 -0.55 8.28 7.82 1wh5A13 THR 58 HA -0.28 0.17 0.91 -0.75 4.39 4.44 1wh5A13 THR 58 HB -0.40 -0.11 0.03 -0.04 4.32 3.81 1wh5A13 THR 58 HG23 -1.10 0.03 -0.11 -0.04 1.22 -0.00 1wh5A13 GLY 59 H -0.22 0.00 0.21 -0.55 8.43 7.87 1wh5A13 GLY 59 HA2 -0.07 0.35 0.38 -0.51 4.01 4.15 1wh5A13 GLY 59 HA3 -0.08 0.16 0.85 -0.51 4.01 4.44 1wh5A13 VAL 60 H -0.08 -0.07 0.07 -0.55 8.24 7.61 1wh5A13 VAL 60 HA 0.02 0.16 0.51 -0.75 4.13 4.06 1wh5A13 VAL 60 HB 0.14 -0.03 0.03 -0.04 2.12 2.22 1wh5A13 VAL 60 HG13 -0.15 0.03 -0.12 -0.04 0.97 0.70 1wh5A13 VAL 60 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.79 1wh5A13 PRO 61 HA -0.00 0.18 0.56 -0.51 4.44 4.67 1wh5A13 PRO 61 HB2 -0.00 -0.14 0.01 -0.04 2.28 2.11 1wh5A13 PRO 61 HB3 -0.05 0.16 0.11 -0.04 2.02 2.20 1wh5A13 PRO 61 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1wh5A13 PRO 61 HG3 -0.13 0.16 0.07 -0.04 2.03 2.09 1wh5A13 PRO 61 HD2 0.06 0.01 0.19 -0.04 3.68 3.90 1wh5A13 PRO 61 HD3 0.00 0.28 0.25 -0.04 3.65 4.14 1wh5A13 ARG 62 H 0.01 0.26 0.17 -0.55 8.46 8.34 1wh5A13 ARG 62 HA -0.02 0.11 0.31 -0.75 4.34 3.99 1wh5A13 ARG 62 HB2 0.01 0.10 0.06 -0.04 1.90 2.02 1wh5A13 ARG 62 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1wh5A13 ARG 62 HG2 0.01 0.01 -0.31 -0.04 1.67 1.33 1wh5A13 ARG 62 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.53 1wh5A13 ARG 62 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1wh5A13 ARG 62 HD3 0.00 0.04 -0.04 -0.04 3.22 3.19 1wh5A13 GLN 63 H 0.02 0.14 -0.16 -0.55 8.47 7.93 1wh5A13 GLN 63 HA 0.03 0.08 0.31 -0.75 4.36 4.04 1wh5A13 GLN 63 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 1wh5A13 GLN 63 HB3 0.05 0.04 -0.05 -0.04 2.02 2.02 1wh5A13 GLN 63 HG2 0.05 -0.03 0.08 -0.04 2.40 2.46 1wh5A13 GLN 63 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 1wh5A13 GLN 63 HE21 0.08 -0.03 -0.18 -0.04 6.97 6.80 1wh5A13 GLN 63 HE22 0.08 0.04 -0.04 -0.04 7.69 7.73 1wh5A13 VAL 64 H 0.03 0.28 -0.71 -0.55 8.24 7.29 1wh5A13 VAL 64 HA 0.14 0.09 0.60 -0.75 4.13 4.21 1wh5A13 VAL 64 HB 0.05 0.17 0.16 -0.04 2.12 2.45 1wh5A13 VAL 64 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.81 1wh5A13 VAL 64 HG23 0.17 0.00 -0.04 -0.04 0.95 1.04 1wh5A13 LEU 65 H -0.04 0.57 0.04 -0.55 8.37 8.40 1wh5A13 LEU 65 HA -0.17 0.00 0.28 -0.75 4.35 3.71 1wh5A13 LEU 65 HB2 -0.20 0.01 -0.03 -0.04 1.64 1.39 1wh5A13 LEU 65 HB3 -0.12 0.04 -0.00 -0.04 1.64 1.52 1wh5A13 LEU 65 HG -0.58 0.00 -0.03 -0.04 1.64 0.98 1wh5A13 LEU 65 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.63 1wh5A13 LEU 65 HD23 -0.76 -0.01 0.02 -0.04 0.89 0.10 1wh5A13 LYS 66 H 0.05 0.21 -0.90 -0.55 8.42 7.23 1wh5A13 LYS 66 HA 0.08 0.09 0.49 -0.75 4.32 4.23 1wh5A13 LYS 66 HB2 0.03 -0.04 -0.04 -0.04 1.87 1.78 1wh5A13 LYS 66 HB3 0.05 0.06 0.07 -0.04 1.79 1.93 1wh5A13 LYS 66 HG2 0.05 0.03 -0.18 -0.04 1.46 1.32 1wh5A13 LYS 66 HG3 0.06 -0.00 -0.11 -0.04 1.46 1.37 1wh5A13 LYS 66 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 1wh5A13 LYS 66 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1wh5A13 LYS 66 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1wh5A13 LYS 66 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1wh5A13 VAL 67 H 0.11 0.40 0.07 -0.55 8.24 8.26 1wh5A13 VAL 67 HA 0.13 0.03 0.36 -0.75 4.13 3.89 1wh5A13 VAL 67 HB 0.12 0.01 0.01 -0.04 2.12 2.22 1wh5A13 VAL 67 HG13 0.05 -0.02 0.07 -0.04 0.97 1.04 1wh5A13 VAL 67 HG23 0.16 0.01 0.15 -0.04 0.95 1.24 1wh5A13 TRP 68 H 0.29 0.79 -0.14 -0.55 7.97 8.36 1wh5A13 TRP 68 HA 0.09 -0.02 0.23 -0.75 4.62 4.18 1wh5A13 TRP 68 HB2 -0.12 -0.03 -0.08 -0.04 3.23 2.96 1wh5A13 TRP 68 HB3 -0.13 0.00 -0.05 -0.04 3.23 3.01 1wh5A13 TRP 68 HD1 0.10 -0.03 -0.07 -0.04 7.22 7.17 1wh5A13 TRP 68 HE1 0.04 -0.02 -0.09 -0.04 10.20 10.09 1wh5A13 TRP 68 HE3 -0.22 0.14 -0.08 -0.04 7.59 7.39 1wh5A13 TRP 68 HZ2 -0.08 -0.00 -0.03 -0.04 7.44 7.28 1wh5A13 TRP 68 HZ3 -0.60 0.02 -0.17 -0.04 7.13 6.34 1wh5A13 TRP 68 HH2 -0.40 -0.01 -0.21 -0.04 7.19 6.53 1wh5A13 LEU 69 H 0.30 0.35 -0.47 -0.55 8.37 8.00 1wh5A13 LEU 69 HA -0.06 -0.12 0.41 -0.75 4.35 3.83 1wh5A13 LEU 69 HB2 0.20 0.14 0.15 -0.04 1.64 2.09 1wh5A13 LEU 69 HB3 0.35 -0.00 0.12 -0.04 1.64 2.07 1wh5A13 LEU 69 HG 0.40 0.06 0.12 -0.04 1.64 2.17 1wh5A13 LEU 69 HD13 0.11 -0.05 -0.06 -0.04 0.93 0.89 1wh5A13 LEU 69 HD23 0.09 -0.06 0.08 -0.04 0.89 0.96 1wh5A13 HIS 70 H 0.20 0.27 -0.04 -0.55 8.41 8.29 1wh5A13 HIS 70 HA 0.01 0.06 0.35 -0.75 4.63 4.29 1wh5A13 HIS 70 HB2 0.05 -0.06 0.11 -0.04 3.26 3.32 1wh5A13 HIS 70 HB3 0.04 -0.01 0.06 -0.04 3.20 3.24 1wh5A13 HIS 70 HD2 0.01 -0.00 -0.08 -0.04 6.97 6.85 1wh5A13 HIS 70 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 1wh5A13 ASN 71 H 0.06 0.68 -0.41 -0.55 8.53 8.32 1wh5A13 ASN 71 HA 0.02 0.00 0.44 -0.75 4.76 4.47 1wh5A13 ASN 71 HB2 0.07 -0.02 -0.05 -0.04 2.88 2.83 1wh5A13 ASN 71 HB3 0.01 -0.08 -0.03 -0.04 2.79 2.65 1wh5A13 ASN 71 HD21 0.15 -0.03 -0.31 -0.04 7.03 6.80 1wh5A13 ASN 71 HD22 0.12 -0.06 -0.10 -0.04 7.74 7.66 1wh5A13 ASN 72 H -0.14 0.45 -0.61 -0.55 8.53 7.69 1wh5A13 ASN 72 HA -0.15 0.26 0.94 -0.75 4.76 5.05 1wh5A13 ASN 72 HB2 -0.47 -0.05 0.18 -0.04 2.88 2.50 1wh5A13 ASN 72 HB3 -0.07 -0.19 0.07 -0.04 2.79 2.57 1wh5A13 ASN 72 HD21 -0.51 0.28 -0.45 -0.04 7.03 6.31 1wh5A13 ASN 72 HD22 -0.32 -0.15 -0.19 -0.04 7.74 7.04 1wh5A13 LYS 73 H 0.13 -0.06 0.23 -0.55 8.42 8.17 1wh5A13 LYS 73 HA -1.19 -0.15 0.38 -0.75 4.32 2.60 1wh5A13 LYS 73 HB2 -0.13 0.19 -0.19 -0.04 1.87 1.71 1wh5A13 LYS 73 HB3 -0.26 -0.02 0.23 -0.04 1.79 1.70 1wh5A13 LYS 73 HG2 -0.24 -0.05 0.09 -0.04 1.46 1.22 1wh5A13 LYS 73 HG3 0.35 -0.13 0.05 -0.04 1.46 1.69 1wh5A13 LYS 73 HD2 0.14 0.21 0.11 -0.04 1.69 2.11 1wh5A13 LYS 73 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1wh5A13 LYS 73 HE2 -0.05 -0.07 0.04 -0.04 2.99 2.86 1wh5A13 LYS 73 HE3 -0.19 0.02 0.06 -0.04 2.99 2.85 1wh5A13 HIS 74 H -0.65 -0.11 -0.24 -0.55 8.41 6.87 1wh5A13 HIS 74 HA -0.30 -0.18 0.36 -0.75 4.63 3.75 1wh5A13 HIS 74 HB2 -0.47 0.06 -0.43 -0.04 3.26 2.39 1wh5A13 HIS 74 HB3 -0.25 0.03 0.19 -0.04 3.20 3.12 1wh5A13 HIS 74 HD2 -0.43 -0.01 -0.06 -0.04 6.97 6.43 1wh5A13 HIS 74 HE1 -0.09 -0.03 -0.00 -0.04 7.75 7.59 1wh5A13 SER 75 H -0.21 -0.06 0.06 -0.55 8.46 7.71 1wh5A13 SER 75 HA -0.07 -0.08 0.34 -0.75 4.49 3.92 1wh5A13 SER 75 HB2 -0.02 -0.10 -0.21 -0.04 3.95 3.58 1wh5A13 SER 75 HB3 -0.06 0.37 0.19 -0.04 3.93 4.39 1wh5A13 GLY 76 H -0.04 -0.01 0.01 -0.55 8.43 7.85 1wh5A13 GLY 76 HA2 -0.04 0.08 0.35 -0.51 4.01 3.89 1wh5A13 GLY 76 HA3 -0.05 0.32 0.81 -0.51 4.01 4.58 1wh5A13 PRO 77 HA 0.00 0.10 0.52 -0.51 4.44 4.55 1wh5A13 PRO 77 HB2 0.00 0.02 0.23 -0.04 2.28 2.49 1wh5A13 PRO 77 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 1wh5A13 PRO 77 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1wh5A13 PRO 77 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1wh5A13 PRO 77 HD2 -0.01 0.18 0.11 -0.04 3.68 3.92 1wh5A13 PRO 77 HD3 -0.02 0.06 0.19 -0.04 3.65 3.85 1wh5A13 SER 78 H 0.01 0.73 0.07 -0.55 8.46 8.74 1wh5A13 SER 78 HA 0.03 0.15 0.93 -0.75 4.49 4.84 1wh5A13 SER 78 HB2 0.04 0.05 -0.12 -0.04 3.95 3.87 1wh5A13 SER 78 HB3 0.04 0.12 -0.03 -0.04 3.93 4.02 1wh5A13 SER 79 H 0.03 0.17 -0.07 -0.55 8.46 8.04 1wh5A13 SER 79 HA 0.06 0.02 0.41 -0.75 4.49 4.22 1wh5A13 SER 79 HB2 0.03 0.07 -0.43 -0.04 3.95 3.58 1wh5A13 SER 79 HB3 0.03 -0.01 0.12 -0.04 3.93 4.02 1wh5A13 GLY 80 H 0.03 0.11 0.01 -0.55 8.43 8.03 1wh5A13 GLY 80 HA2 0.01 0.11 0.20 -0.51 4.01 3.82 1wh5A13 GLY 80 HA3 0.01 0.14 0.29 -0.51 4.01 3.95