============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 20 1.000 1.678 0.511 -16.903 -99.200 -91.000 PHE 24 1.000 4.307 -1.660 -5.783 -99.200 -91.000 PHE 35 1.000 8.593 7.325 2.454 -99.200 -91.000 TRP 41 1.040 -0.771 11.413 -0.383 -99.200 -91.000 TRP6 41 1.020 -0.724 9.155 -1.022 -99.200 -91.000 HIS 46 0.900 12.357 17.968 2.096 -99.200 -91.000 PHE 54 1.000 8.501 3.760 2.077 -99.200 -91.000 TRP 68 1.040 1.584 3.295 -4.588 -99.200 -91.000 TRP6 68 1.020 1.252 4.575 -2.648 -99.200 -91.000 HIS 70 0.900 0.306 11.969 -11.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh7A15 GLY 1 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.65 1wh7A15 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.57 1wh7A15 SER 2 H -0.00 0.25 0.15 -0.55 8.46 8.31 1wh7A15 SER 2 HA -0.00 0.08 0.62 -0.75 4.49 4.43 1wh7A15 SER 2 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 1wh7A15 SER 2 HB3 -0.00 0.10 -0.18 -0.04 3.93 3.81 1wh7A15 SER 3 H -0.00 0.07 0.14 -0.55 8.46 8.12 1wh7A15 SER 3 HA -0.00 0.07 0.40 -0.75 4.49 4.20 1wh7A15 SER 3 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.04 1wh7A15 SER 3 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.86 1wh7A15 GLY 4 H -0.00 0.18 0.15 -0.55 8.43 8.21 1wh7A15 GLY 4 HA2 -0.00 0.01 0.47 -0.51 4.01 3.97 1wh7A15 GLY 4 HA3 -0.00 0.13 0.36 -0.51 4.01 3.98 1wh7A15 SER 5 H -0.00 0.14 0.15 -0.55 8.46 8.20 1wh7A15 SER 5 HA -0.01 0.16 0.88 -0.75 4.49 4.78 1wh7A15 SER 5 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 1wh7A15 SER 5 HB3 -0.01 0.04 0.01 -0.04 3.93 3.94 1wh7A15 SER 6 H -0.00 0.06 0.14 -0.55 8.46 8.10 1wh7A15 SER 6 HA -0.00 0.18 0.68 -0.75 4.49 4.60 1wh7A15 SER 6 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.82 1wh7A15 SER 6 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.85 1wh7A15 GLY 7 H -0.00 0.04 0.18 -0.55 8.43 8.11 1wh7A15 GLY 7 HA2 -0.00 0.06 0.47 -0.51 4.01 4.03 1wh7A15 GLY 7 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 1wh7A15 SER 8 H -0.00 0.24 0.24 -0.55 8.46 8.39 1wh7A15 SER 8 HA -0.00 0.00 0.38 -0.75 4.49 4.12 1wh7A15 SER 8 HB2 -0.00 0.14 0.13 -0.04 3.95 4.17 1wh7A15 SER 8 HB3 -0.00 0.06 -0.28 -0.04 3.93 3.66 1wh7A15 ASN 9 H -0.00 0.20 0.12 -0.55 8.53 8.30 1wh7A15 ASN 9 HA -0.00 0.25 1.01 -0.75 4.76 5.27 1wh7A15 ASN 9 HB2 0.00 0.00 0.08 -0.04 2.88 2.92 1wh7A15 ASN 9 HB3 0.00 0.01 -0.19 -0.04 2.79 2.57 1wh7A15 ASN 9 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1wh7A15 ASN 9 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1wh7A15 PRO 10 HA -0.00 0.13 0.54 -0.51 4.44 4.59 1wh7A15 PRO 10 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1wh7A15 PRO 10 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1wh7A15 PRO 10 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1wh7A15 PRO 10 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1wh7A15 PRO 10 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1wh7A15 PRO 10 HD3 -0.00 0.29 0.25 -0.04 3.65 4.15 1wh7A15 SER 11 H 0.00 0.19 0.00 -0.55 8.46 8.11 1wh7A15 SER 11 HA 0.00 0.21 0.91 -0.75 4.49 4.85 1wh7A15 SER 11 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1wh7A15 SER 11 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 1wh7A15 SER 12 H 0.00 0.25 -0.10 -0.55 8.46 8.06 1wh7A15 SER 12 HA 0.00 0.08 0.56 -0.75 4.49 4.38 1wh7A15 SER 12 HB2 0.00 0.08 -0.14 -0.04 3.95 3.85 1wh7A15 SER 12 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 1wh7A15 SER 13 H 0.01 0.23 0.03 -0.55 8.46 8.18 1wh7A15 SER 13 HA 0.01 0.03 0.44 -0.75 4.49 4.22 1wh7A15 SER 13 HB2 0.02 0.03 0.04 -0.04 3.95 3.99 1wh7A15 SER 13 HB3 0.01 0.23 0.25 -0.04 3.93 4.39 1wh7A15 GLY 14 H 0.02 0.23 0.19 -0.55 8.43 8.32 1wh7A15 GLY 14 HA2 0.02 0.18 0.79 -0.51 4.01 4.49 1wh7A15 GLY 14 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1wh7A15 GLY 15 H 0.02 0.14 0.02 -0.55 8.43 8.06 1wh7A15 GLY 15 HA2 0.03 0.20 0.89 -0.51 4.01 4.62 1wh7A15 GLY 15 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 1wh7A15 THR 16 H 0.03 0.20 0.18 -0.55 8.28 8.14 1wh7A15 THR 16 HA 0.05 0.18 0.86 -0.75 4.39 4.73 1wh7A15 THR 16 HB 0.03 0.00 0.01 -0.04 4.32 4.33 1wh7A15 THR 16 HG23 0.02 -0.00 -0.27 -0.04 1.22 0.93 1wh7A15 THR 17 H 0.05 0.09 -0.03 -0.55 8.28 7.84 1wh7A15 THR 17 HA 0.03 0.13 0.48 -0.75 4.39 4.27 1wh7A15 THR 17 HB 0.03 -0.04 -0.39 -0.04 4.32 3.88 1wh7A15 THR 17 HG23 0.02 -0.06 -0.11 -0.04 1.22 1.03 1wh7A15 LYS 18 H 0.06 0.03 0.06 -0.55 8.42 8.01 1wh7A15 LYS 18 HA 0.06 0.10 0.43 -0.75 4.32 4.15 1wh7A15 LYS 18 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1wh7A15 LYS 18 HB3 0.03 0.28 -0.01 -0.04 1.79 2.04 1wh7A15 LYS 18 HG2 0.02 -0.07 -0.17 -0.04 1.46 1.19 1wh7A15 LYS 18 HG3 0.02 0.05 -0.13 -0.04 1.46 1.36 1wh7A15 LYS 18 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 1wh7A15 LYS 18 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1wh7A15 LYS 18 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1wh7A15 LYS 18 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1wh7A15 ARG 19 H 0.04 0.09 0.09 -0.55 8.46 8.13 1wh7A15 ARG 19 HA 0.02 0.27 1.04 -0.75 4.34 4.91 1wh7A15 ARG 19 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.93 1wh7A15 ARG 19 HB3 -0.06 0.07 0.00 -0.04 1.80 1.77 1wh7A15 ARG 19 HG2 -0.05 0.08 0.01 -0.04 1.67 1.66 1wh7A15 ARG 19 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 1wh7A15 ARG 19 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 1wh7A15 ARG 19 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1wh7A15 PHE 20 H 0.19 0.24 0.07 -0.55 8.34 8.28 1wh7A15 PHE 20 HA 0.01 0.10 0.64 -0.75 4.62 4.62 1wh7A15 PHE 20 HB2 0.02 0.01 0.01 -0.04 3.15 3.15 1wh7A15 PHE 20 HB3 0.02 -0.04 0.03 -0.04 3.06 3.02 1wh7A15 PHE 20 HD2 0.03 -0.02 -0.09 -0.04 7.28 7.15 1wh7A15 PHE 20 HE2 0.03 0.03 -0.00 -0.04 7.38 7.40 1wh7A15 PHE 20 HZ 0.02 0.05 0.01 -0.04 7.32 7.36 1wh7A15 ARG 21 H 0.07 0.17 0.00 -0.55 8.46 8.15 1wh7A15 ARG 21 HA -0.06 0.06 0.47 -0.75 4.34 4.06 1wh7A15 ARG 21 HB2 -0.17 0.03 -0.48 -0.04 1.90 1.24 1wh7A15 ARG 21 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 1wh7A15 ARG 21 HG2 -0.09 0.05 0.01 -0.04 1.67 1.60 1wh7A15 ARG 21 HG3 -0.19 0.06 0.08 -0.04 1.67 1.57 1wh7A15 ARG 21 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.05 1wh7A15 ARG 21 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.98 1wh7A15 THR 22 H 0.03 0.13 0.08 -0.55 8.28 7.97 1wh7A15 THR 22 HA -0.12 0.09 0.57 -0.75 4.39 4.17 1wh7A15 THR 22 HB -0.26 0.01 -0.00 -0.04 4.32 4.02 1wh7A15 THR 22 HG23 0.19 -0.00 -0.00 -0.04 1.22 1.36 1wh7A15 LYS 23 H -0.31 0.19 0.13 -0.55 8.42 7.88 1wh7A15 LYS 23 HA -0.33 0.18 0.94 -0.75 4.32 4.36 1wh7A15 LYS 23 HB2 -0.11 0.08 -0.10 -0.04 1.87 1.70 1wh7A15 LYS 23 HB3 -0.10 -0.03 0.11 -0.04 1.79 1.73 1wh7A15 LYS 23 HG2 -0.04 -0.05 -0.17 -0.04 1.46 1.16 1wh7A15 LYS 23 HG3 -0.06 0.06 -0.04 -0.04 1.46 1.39 1wh7A15 LYS 23 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1wh7A15 LYS 23 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1wh7A15 LYS 23 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1wh7A15 LYS 23 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1wh7A15 PHE 24 H -0.18 0.21 0.09 -0.55 8.34 7.91 1wh7A15 PHE 24 HA 0.00 0.23 0.92 -0.75 4.62 5.02 1wh7A15 PHE 24 HB2 0.02 0.03 -0.07 -0.04 3.15 3.08 1wh7A15 PHE 24 HB3 -0.05 -0.06 0.05 -0.04 3.06 2.97 1wh7A15 PHE 24 HD2 0.05 0.08 -0.15 -0.04 7.28 7.22 1wh7A15 PHE 24 HE2 0.19 0.05 -0.11 -0.04 7.38 7.46 1wh7A15 PHE 24 HZ 0.13 -0.01 -0.10 -0.04 7.32 7.30 1wh7A15 THR 25 H 0.13 0.14 0.16 -0.55 8.28 8.15 1wh7A15 THR 25 HA 0.06 0.23 0.74 -0.75 4.39 4.67 1wh7A15 THR 25 HB 0.03 0.13 0.08 -0.04 4.32 4.52 1wh7A15 THR 25 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.19 1wh7A15 ALA 26 H 0.04 0.23 0.16 -0.55 8.40 8.29 1wh7A15 ALA 26 HA 0.07 0.11 0.34 -0.75 4.34 4.10 1wh7A15 ALA 26 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1wh7A15 GLU 27 H 0.01 0.12 -0.14 -0.55 8.60 8.04 1wh7A15 GLU 27 HA -0.01 0.07 0.33 -0.75 4.29 3.92 1wh7A15 GLU 27 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1wh7A15 GLU 27 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.93 1wh7A15 GLU 27 HG2 -0.06 0.03 0.01 -0.04 2.34 2.29 1wh7A15 GLU 27 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.32 1wh7A15 GLN 28 H -0.04 0.09 -0.25 -0.55 8.47 7.73 1wh7A15 GLN 28 HA -0.16 0.01 0.40 -0.75 4.36 3.86 1wh7A15 GLN 28 HB2 -0.03 -0.07 0.20 -0.04 2.15 2.21 1wh7A15 GLN 28 HB3 -0.15 0.02 -0.01 -0.04 2.02 1.83 1wh7A15 GLN 28 HG2 -0.26 -0.06 0.01 -0.04 2.40 2.05 1wh7A15 GLN 28 HG3 -0.19 0.05 0.08 -0.04 2.39 2.29 1wh7A15 GLN 28 HE21 -0.18 -0.19 -0.48 -0.04 6.97 6.08 1wh7A15 GLN 28 HE22 -0.06 0.07 -0.22 -0.04 7.69 7.44 1wh7A15 LYS 29 H 0.02 0.49 -0.08 -0.55 8.42 8.30 1wh7A15 LYS 29 HA -0.10 -0.01 0.33 -0.75 4.32 3.79 1wh7A15 LYS 29 HB2 0.13 0.05 0.10 -0.04 1.87 2.12 1wh7A15 LYS 29 HB3 0.26 0.01 -0.01 -0.04 1.79 2.01 1wh7A15 LYS 29 HG2 0.34 0.05 -0.06 -0.04 1.46 1.74 1wh7A15 LYS 29 HG3 0.22 -0.09 -0.08 -0.04 1.46 1.47 1wh7A15 LYS 29 HD2 0.22 -0.13 -0.68 -0.04 1.69 1.06 1wh7A15 LYS 29 HD3 0.12 -0.02 -0.70 -0.04 1.68 1.04 1wh7A15 LYS 29 HE2 0.19 0.02 -0.08 -0.04 2.99 3.09 1wh7A15 LYS 29 HE3 0.13 0.18 -0.08 -0.04 2.99 3.18 1wh7A15 GLU 30 H 0.04 0.88 -0.12 -0.55 8.60 8.86 1wh7A15 GLU 30 HA 0.10 0.01 0.39 -0.75 4.29 4.04 1wh7A15 GLU 30 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 1wh7A15 GLU 30 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.94 1wh7A15 GLU 30 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.34 1wh7A15 GLU 30 HG3 0.05 0.06 -0.15 -0.04 2.34 2.25 1wh7A15 LYS 31 H -0.01 0.97 0.12 -0.55 8.42 8.95 1wh7A15 LYS 31 HA 0.06 -0.02 0.42 -0.75 4.32 4.03 1wh7A15 LYS 31 HB2 -0.09 0.07 0.24 -0.04 1.87 2.06 1wh7A15 LYS 31 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1wh7A15 LYS 31 HG2 -0.19 -0.02 0.03 -0.04 1.46 1.24 1wh7A15 LYS 31 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1wh7A15 LYS 31 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1wh7A15 LYS 31 HD3 -0.15 -0.06 -0.46 -0.04 1.68 0.97 1wh7A15 LYS 31 HE2 -0.20 0.02 -0.04 -0.04 2.99 2.73 1wh7A15 LYS 31 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.78 1wh7A15 MET 32 H -0.06 0.92 -0.04 -0.55 8.47 8.74 1wh7A15 MET 32 HA -0.20 -0.07 0.39 -0.75 4.52 3.89 1wh7A15 MET 32 HB2 -0.90 0.15 0.14 -0.04 2.15 1.49 1wh7A15 MET 32 HB3 -1.74 -0.03 -0.05 -0.04 2.03 0.17 1wh7A15 MET 32 HG2 -0.63 -0.06 -0.04 -0.04 2.63 1.86 1wh7A15 MET 32 HG3 -0.06 -0.05 0.02 -0.04 2.56 2.43 1wh7A15 MET 32 HE3 -1.53 -0.01 -0.11 -0.04 2.10 0.41 1wh7A15 LEU 33 H 0.10 0.87 -0.00 -0.55 8.37 8.80 1wh7A15 LEU 33 HA 0.47 -0.02 0.34 -0.75 4.35 4.38 1wh7A15 LEU 33 HB2 0.20 0.14 0.26 -0.04 1.64 2.20 1wh7A15 LEU 33 HB3 0.21 -0.05 -0.00 -0.04 1.64 1.76 1wh7A15 LEU 33 HG 0.30 -0.06 -0.03 -0.04 1.64 1.81 1wh7A15 LEU 33 HD13 0.41 -0.01 0.01 -0.04 0.93 1.30 1wh7A15 LEU 33 HD23 0.76 0.01 0.03 -0.04 0.89 1.66 1wh7A15 ALA 34 H 0.05 0.51 -0.34 -0.55 8.40 8.07 1wh7A15 ALA 34 HA -0.02 0.06 0.60 -0.75 4.34 4.22 1wh7A15 ALA 34 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1wh7A15 PHE 35 H 0.10 1.02 0.27 -0.55 8.34 9.18 1wh7A15 PHE 35 HA -0.18 -0.04 0.38 -0.75 4.62 4.03 1wh7A15 PHE 35 HB2 -0.24 0.16 0.09 -0.04 3.15 3.12 1wh7A15 PHE 35 HB3 -0.60 -0.03 0.17 -0.04 3.06 2.57 1wh7A15 PHE 35 HD2 -0.82 -0.01 -0.01 -0.04 7.28 6.40 1wh7A15 PHE 35 HE2 -0.32 -0.03 -0.05 -0.04 7.38 6.94 1wh7A15 PHE 35 HZ -0.11 0.06 -0.46 -0.04 7.32 6.77 1wh7A15 ALA 36 H -0.36 1.01 -0.15 -0.55 8.40 8.36 1wh7A15 ALA 36 HA -0.59 -0.05 0.43 -0.75 4.34 3.37 1wh7A15 ALA 36 HB3 -1.14 0.02 0.03 -0.04 1.41 0.28 1wh7A15 GLU 37 H -0.60 0.42 -0.18 -0.55 8.60 7.69 1wh7A15 GLU 37 HA -0.42 -0.03 0.38 -0.75 4.29 3.47 1wh7A15 GLU 37 HB2 -0.14 0.14 0.41 -0.04 2.09 2.46 1wh7A15 GLU 37 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.85 1wh7A15 GLU 37 HG2 0.17 -0.01 0.11 -0.04 2.34 2.57 1wh7A15 GLU 37 HG3 0.12 -0.04 0.07 -0.04 2.34 2.46 1wh7A15 ARG 38 H -0.24 0.53 -0.40 -0.55 8.46 7.80 1wh7A15 ARG 38 HA -0.07 0.06 0.51 -0.75 4.34 4.08 1wh7A15 ARG 38 HB2 -0.15 0.03 0.11 -0.04 1.90 1.86 1wh7A15 ARG 38 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 1wh7A15 ARG 38 HG2 -0.05 -0.02 -0.09 -0.04 1.67 1.47 1wh7A15 ARG 38 HG3 -0.05 0.03 -0.10 -0.04 1.67 1.51 1wh7A15 ARG 38 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1wh7A15 ARG 38 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.08 1wh7A15 LEU 39 H -0.35 0.49 0.14 -0.55 8.37 8.10 1wh7A15 LEU 39 HA -0.14 0.01 0.54 -0.75 4.35 4.01 1wh7A15 LEU 39 HB2 -0.33 -0.10 0.13 -0.04 1.64 1.30 1wh7A15 LEU 39 HB3 -0.26 0.00 0.26 -0.04 1.64 1.60 1wh7A15 LEU 39 HG -0.53 0.06 0.14 -0.04 1.64 1.27 1wh7A15 LEU 39 HD13 -1.21 -0.06 -0.17 -0.04 0.93 -0.54 1wh7A15 LEU 39 HD23 -0.42 -0.05 0.01 -0.04 0.89 0.39 1wh7A15 GLY 40 H -0.20 0.29 -0.60 -0.55 8.43 7.37 1wh7A15 GLY 40 HA2 0.03 0.08 0.24 -0.51 4.01 3.84 1wh7A15 GLY 40 HA3 0.03 0.05 0.51 -0.51 4.01 4.09 1wh7A15 TRP 41 H -0.30 0.74 0.08 -0.55 7.97 7.93 1wh7A15 TRP 41 HA -0.01 -0.09 0.25 -0.75 4.62 4.01 1wh7A15 TRP 41 HB2 -0.03 0.28 -0.01 -0.04 3.23 3.43 1wh7A15 TRP 41 HB3 -0.04 -0.03 0.19 -0.04 3.23 3.31 1wh7A15 TRP 41 HD1 -0.02 0.04 -0.26 -0.04 7.22 6.94 1wh7A15 TRP 41 HE1 0.01 0.00 -0.04 -0.04 10.20 10.13 1wh7A15 TRP 41 HE3 -0.03 -0.03 0.08 -0.04 7.59 7.58 1wh7A15 TRP 41 HZ2 0.05 0.01 0.02 -0.04 7.44 7.48 1wh7A15 TRP 41 HZ3 -0.65 -0.01 -0.04 -0.04 7.13 6.39 1wh7A15 TRP 41 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 1wh7A15 ARG 42 H -0.05 0.18 -0.47 -0.55 8.46 7.57 1wh7A15 ARG 42 HA 0.05 0.14 0.69 -0.75 4.34 4.46 1wh7A15 ARG 42 HB2 0.02 -0.09 -0.08 -0.04 1.90 1.71 1wh7A15 ARG 42 HB3 0.06 0.12 -0.22 -0.04 1.80 1.72 1wh7A15 ARG 42 HG2 0.02 0.08 -0.16 -0.04 1.67 1.58 1wh7A15 ARG 42 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.49 1wh7A15 ARG 42 HD2 0.03 -0.10 -0.04 -0.04 3.22 3.07 1wh7A15 ARG 42 HD3 0.03 -0.08 -0.08 -0.04 3.22 3.05 1wh7A15 ILE 43 H -0.02 0.26 0.08 -0.55 8.25 8.02 1wh7A15 ILE 43 HA -0.16 0.11 0.96 -0.75 4.18 4.33 1wh7A15 ILE 43 HB -0.04 0.02 0.08 -0.04 1.89 1.91 1wh7A15 ILE 43 HG12 -0.21 0.01 -0.14 -0.04 1.49 1.11 1wh7A15 ILE 43 HG13 -0.12 -0.03 -0.57 -0.04 1.21 0.45 1wh7A15 ILE 43 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1wh7A15 ILE 43 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.68 1wh7A15 GLN 44 H -0.24 0.04 0.07 -0.55 8.47 7.78 1wh7A15 GLN 44 HA -0.04 0.34 0.84 -0.75 4.36 4.75 1wh7A15 GLN 44 HB2 -0.16 -0.26 0.22 -0.04 2.15 1.91 1wh7A15 GLN 44 HB3 0.06 0.06 0.21 -0.04 2.02 2.32 1wh7A15 GLN 44 HG2 -0.02 0.06 -0.27 -0.04 2.40 2.13 1wh7A15 GLN 44 HG3 -0.09 0.06 -0.00 -0.04 2.39 2.32 1wh7A15 GLN 44 HE21 0.05 0.06 -0.08 -0.04 6.97 6.96 1wh7A15 GLN 44 HE22 0.07 0.03 -0.02 -0.04 7.69 7.74 1wh7A15 LYS 45 H 0.04 0.18 0.21 -0.55 8.42 8.30 1wh7A15 LYS 45 HA -0.01 0.24 0.77 -0.75 4.32 4.56 1wh7A15 LYS 45 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 1wh7A15 LYS 45 HB3 0.06 0.02 0.10 -0.04 1.79 1.92 1wh7A15 LYS 45 HG2 0.02 -0.03 0.13 -0.04 1.46 1.53 1wh7A15 LYS 45 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1wh7A15 LYS 45 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1wh7A15 LYS 45 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1wh7A15 LYS 45 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1wh7A15 LYS 45 HE3 0.05 -0.05 -0.20 -0.04 2.99 2.75 1wh7A15 HIS 46 H 0.07 0.06 0.12 -0.55 8.41 8.12 1wh7A15 HIS 46 HA 0.00 0.21 0.62 -0.75 4.63 4.70 1wh7A15 HIS 46 HB2 -0.00 0.08 0.11 -0.04 3.26 3.40 1wh7A15 HIS 46 HB3 -0.00 0.04 0.11 -0.04 3.20 3.31 1wh7A15 HIS 46 HD2 -0.02 0.03 -0.13 -0.04 6.97 6.81 1wh7A15 HIS 46 HE1 -0.02 0.09 0.03 -0.04 7.75 7.81 1wh7A15 ASP 47 H -0.54 -0.01 -0.30 -0.55 8.40 7.00 1wh7A15 ASP 47 HA -0.20 0.15 0.47 -0.75 4.63 4.29 1wh7A15 ASP 47 HB2 -0.26 0.04 -0.02 -0.04 2.71 2.43 1wh7A15 ASP 47 HB3 -0.27 0.10 0.07 -0.04 2.70 2.56 1wh7A15 ASP 48 H -0.09 0.13 -0.76 -0.55 8.40 7.12 1wh7A15 ASP 48 HA -0.02 0.06 0.25 -0.75 4.63 4.16 1wh7A15 ASP 48 HB2 -0.02 0.11 0.13 -0.04 2.71 2.89 1wh7A15 ASP 48 HB3 0.00 0.03 0.00 -0.04 2.70 2.69 1wh7A15 VAL 49 H 0.00 0.25 -0.46 -0.55 8.24 7.48 1wh7A15 VAL 49 HA 0.03 0.09 0.50 -0.75 4.13 4.00 1wh7A15 VAL 49 HB 0.04 0.05 0.16 -0.04 2.12 2.33 1wh7A15 VAL 49 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1wh7A15 VAL 49 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1wh7A15 ALA 50 H 0.04 0.23 0.02 -0.55 8.40 8.15 1wh7A15 ALA 50 HA 0.12 0.02 0.32 -0.75 4.34 4.05 1wh7A15 ALA 50 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 1wh7A15 VAL 51 H 0.07 0.62 -0.76 -0.55 8.24 7.63 1wh7A15 VAL 51 HA 0.40 0.00 0.39 -0.75 4.13 4.17 1wh7A15 VAL 51 HB 0.04 0.21 0.09 -0.04 2.12 2.43 1wh7A15 VAL 51 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 1wh7A15 VAL 51 HG23 -0.06 -0.06 -0.16 -0.04 0.95 0.63 1wh7A15 GLU 52 H 0.07 0.50 0.11 -0.55 8.60 8.73 1wh7A15 GLU 52 HA 0.05 -0.02 0.47 -0.75 4.29 4.04 1wh7A15 GLU 52 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 1wh7A15 GLU 52 HB3 0.03 0.12 0.27 -0.04 1.99 2.37 1wh7A15 GLU 52 HG2 0.03 0.09 0.12 -0.04 2.34 2.54 1wh7A15 GLU 52 HG3 0.02 -0.04 -0.36 -0.04 2.34 1.92 1wh7A15 GLN 53 H 0.06 0.64 -0.13 -0.55 8.47 8.50 1wh7A15 GLN 53 HA -0.01 0.03 0.33 -0.75 4.36 3.97 1wh7A15 GLN 53 HB2 0.06 0.00 0.00 -0.04 2.15 2.18 1wh7A15 GLN 53 HB3 0.01 0.02 -0.06 -0.04 2.02 1.95 1wh7A15 GLN 53 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1wh7A15 GLN 53 HG3 0.03 -0.04 -0.08 -0.04 2.39 2.25 1wh7A15 GLN 53 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1wh7A15 GLN 53 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1wh7A15 PHE 54 H 0.12 0.40 -0.50 -0.55 8.34 7.81 1wh7A15 PHE 54 HA -0.35 0.04 0.51 -0.75 4.62 4.07 1wh7A15 PHE 54 HB2 -0.89 0.14 0.16 -0.04 3.15 2.51 1wh7A15 PHE 54 HB3 -0.26 0.23 0.21 -0.04 3.06 3.20 1wh7A15 PHE 54 HD2 -0.87 0.06 -0.08 -0.04 7.28 6.34 1wh7A15 PHE 54 HE2 -0.40 -0.00 -0.07 -0.04 7.38 6.87 1wh7A15 PHE 54 HZ -0.32 -0.03 -0.21 -0.04 7.32 6.73 1wh7A15 CYS 55 H 0.07 0.53 -0.02 -0.55 8.50 8.53 1wh7A15 CYS 55 HA -0.08 -0.26 0.46 -0.75 4.58 3.94 1wh7A15 CYS 55 HB2 0.05 0.19 0.12 -0.04 2.97 3.29 1wh7A15 CYS 55 HB3 0.01 0.07 0.18 -0.04 2.97 3.19 1wh7A15 ALA 56 H -0.05 0.67 -0.11 -0.55 8.40 8.36 1wh7A15 ALA 56 HA -0.06 -0.01 0.26 -0.75 4.34 3.78 1wh7A15 ALA 56 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1wh7A15 GLU 57 H -0.23 0.11 -1.10 -0.55 8.60 6.84 1wh7A15 GLU 57 HA -0.16 0.13 0.78 -0.75 4.29 4.28 1wh7A15 GLU 57 HB2 -0.31 0.11 0.16 -0.04 2.09 2.01 1wh7A15 GLU 57 HB3 -0.43 -0.10 0.13 -0.04 1.99 1.55 1wh7A15 GLU 57 HG2 -0.16 0.01 0.04 -0.04 2.34 2.18 1wh7A15 GLU 57 HG3 -0.15 0.00 -0.02 -0.04 2.34 2.14 1wh7A15 THR 58 H -0.63 0.51 0.27 -0.55 8.28 7.87 1wh7A15 THR 58 HA -0.29 0.01 0.50 -0.75 4.39 3.85 1wh7A15 THR 58 HB -0.37 -0.10 0.07 -0.04 4.32 3.87 1wh7A15 THR 58 HG23 -1.05 -0.02 0.06 -0.04 1.22 0.17 1wh7A15 GLY 59 H -0.22 0.05 0.23 -0.55 8.43 7.94 1wh7A15 GLY 59 HA2 -0.08 0.15 0.23 -0.51 4.01 3.81 1wh7A15 GLY 59 HA3 -0.07 0.16 0.79 -0.51 4.01 4.38 1wh7A15 VAL 60 H -0.13 -0.00 -0.01 -0.55 8.24 7.54 1wh7A15 VAL 60 HA -0.08 0.07 0.48 -0.75 4.13 3.84 1wh7A15 VAL 60 HB 0.02 -0.00 0.02 -0.04 2.12 2.11 1wh7A15 VAL 60 HG13 -0.24 0.04 -0.15 -0.04 0.97 0.59 1wh7A15 VAL 60 HG23 -0.40 0.01 -0.09 -0.04 0.95 0.44 1wh7A15 ARG 61 H 0.02 0.09 0.18 -0.55 8.46 8.20 1wh7A15 ARG 61 HA 0.03 0.25 0.53 -0.75 4.34 4.39 1wh7A15 ARG 61 HB2 0.06 -0.18 0.14 -0.04 1.90 1.87 1wh7A15 ARG 61 HB3 0.04 -0.05 0.15 -0.04 1.80 1.90 1wh7A15 ARG 61 HG2 0.04 0.04 0.06 -0.04 1.67 1.78 1wh7A15 ARG 61 HG3 0.03 0.12 0.03 -0.04 1.67 1.81 1wh7A15 ARG 61 HD2 0.04 0.21 0.17 -0.04 3.22 3.60 1wh7A15 ARG 61 HD3 0.08 -0.13 0.14 -0.04 3.22 3.26 1wh7A15 ARG 62 H 0.04 0.24 0.16 -0.55 8.46 8.35 1wh7A15 ARG 62 HA 0.05 0.14 0.35 -0.75 4.34 4.13 1wh7A15 ARG 62 HB2 0.03 0.08 0.10 -0.04 1.90 2.08 1wh7A15 ARG 62 HB3 0.03 -0.01 0.11 -0.04 1.80 1.88 1wh7A15 ARG 62 HG2 0.03 -0.02 -0.23 -0.04 1.67 1.40 1wh7A15 ARG 62 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 1wh7A15 ARG 62 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1wh7A15 ARG 62 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1wh7A15 GLN 63 H 0.04 0.08 -0.14 -0.55 8.47 7.91 1wh7A15 GLN 63 HA 0.05 0.17 0.47 -0.75 4.36 4.29 1wh7A15 GLN 63 HB2 0.03 0.10 0.03 -0.04 2.15 2.27 1wh7A15 GLN 63 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1wh7A15 GLN 63 HG2 0.06 -0.22 0.03 -0.04 2.40 2.22 1wh7A15 GLN 63 HG3 0.07 0.08 -0.34 -0.04 2.39 2.16 1wh7A15 GLN 63 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 1wh7A15 GLN 63 HE22 0.03 0.05 -0.03 -0.04 7.69 7.70 1wh7A15 VAL 64 H 0.08 -0.01 -0.24 -0.55 8.24 7.52 1wh7A15 VAL 64 HA 0.18 0.14 0.39 -0.75 4.13 4.09 1wh7A15 VAL 64 HB 0.07 -0.08 0.12 -0.04 2.12 2.19 1wh7A15 VAL 64 HG13 0.32 0.02 -0.08 -0.04 0.97 1.19 1wh7A15 VAL 64 HG23 0.13 0.01 0.03 -0.04 0.95 1.07 1wh7A15 LEU 65 H 0.07 0.89 -0.16 -0.55 8.37 8.62 1wh7A15 LEU 65 HA 0.06 0.04 0.35 -0.75 4.35 4.06 1wh7A15 LEU 65 HB2 -0.01 -0.06 -0.10 -0.04 1.64 1.42 1wh7A15 LEU 65 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 1wh7A15 LEU 65 HG 0.03 0.03 -0.36 -0.04 1.64 1.30 1wh7A15 LEU 65 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1wh7A15 LEU 65 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1wh7A15 LYS 66 H 0.10 0.62 -0.18 -0.55 8.42 8.41 1wh7A15 LYS 66 HA 0.13 0.02 0.36 -0.75 4.32 4.08 1wh7A15 LYS 66 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 1wh7A15 LYS 66 HB3 0.07 -0.01 0.20 -0.04 1.79 2.00 1wh7A15 LYS 66 HG2 0.08 -0.02 0.01 -0.04 1.46 1.49 1wh7A15 LYS 66 HG3 0.03 -0.02 0.00 -0.04 1.46 1.44 1wh7A15 LYS 66 HD2 0.05 0.04 -0.18 -0.04 1.69 1.56 1wh7A15 LYS 66 HD3 0.04 0.01 -0.14 -0.04 1.68 1.55 1wh7A15 LYS 66 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1wh7A15 LYS 66 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1wh7A15 ILE 67 H 0.14 0.72 -0.14 -0.55 8.25 8.42 1wh7A15 ILE 67 HA 0.12 0.03 0.36 -0.75 4.18 3.93 1wh7A15 ILE 67 HB 0.16 0.02 0.12 -0.04 1.89 2.15 1wh7A15 ILE 67 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1wh7A15 ILE 67 HG13 0.06 -0.05 0.13 -0.04 1.21 1.31 1wh7A15 ILE 67 HG23 0.11 -0.02 -0.06 -0.04 0.93 0.92 1wh7A15 ILE 67 HD13 0.04 -0.08 -0.14 -0.04 0.88 0.66 1wh7A15 TRP 68 H 0.38 0.34 -0.62 -0.55 7.97 7.53 1wh7A15 TRP 68 HA 0.18 0.02 0.37 -0.75 4.62 4.44 1wh7A15 TRP 68 HB2 0.15 0.04 0.09 -0.04 3.23 3.47 1wh7A15 TRP 68 HB3 0.09 0.13 0.21 -0.04 3.23 3.63 1wh7A15 TRP 68 HD1 0.39 -0.01 -0.05 -0.04 7.22 7.51 1wh7A15 TRP 68 HE1 0.25 -0.02 -0.06 -0.04 10.20 10.33 1wh7A15 TRP 68 HE3 0.16 0.14 -0.15 -0.04 7.59 7.70 1wh7A15 TRP 68 HZ2 0.22 0.00 -0.03 -0.04 7.44 7.59 1wh7A15 TRP 68 HZ3 -0.07 0.01 -0.20 -0.04 7.13 6.83 1wh7A15 TRP 68 HH2 0.26 0.01 -0.23 -0.04 7.19 7.19 1wh7A15 MET 69 H 0.43 0.52 -0.17 -0.55 8.47 8.70 1wh7A15 MET 69 HA 0.27 -0.03 0.42 -0.75 4.52 4.42 1wh7A15 MET 69 HB2 0.26 0.22 0.16 -0.04 2.15 2.74 1wh7A15 MET 69 HB3 0.44 0.02 0.03 -0.04 2.03 2.48 1wh7A15 MET 69 HG2 0.70 -0.08 0.00 -0.04 2.63 3.22 1wh7A15 MET 69 HG3 0.31 0.10 -0.02 -0.04 2.56 2.91 1wh7A15 MET 69 HE3 -0.10 -0.01 -0.26 -0.04 2.10 1.69 1wh7A15 HIS 70 H 0.20 0.40 -0.18 -0.55 8.41 8.29 1wh7A15 HIS 70 HA -0.06 0.09 0.51 -0.75 4.63 4.43 1wh7A15 HIS 70 HB2 0.03 -0.05 0.07 -0.04 3.26 3.27 1wh7A15 HIS 70 HB3 0.02 0.03 0.05 -0.04 3.20 3.26 1wh7A15 HIS 70 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 1wh7A15 HIS 70 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1wh7A15 ASN 71 H -0.04 0.15 -0.82 -0.55 8.53 7.27 1wh7A15 ASN 71 HA -0.02 0.10 0.71 -0.75 4.76 4.80 1wh7A15 ASN 71 HB2 0.01 0.01 0.24 -0.04 2.88 3.10 1wh7A15 ASN 71 HB3 -0.08 -0.09 0.02 -0.04 2.79 2.61 1wh7A15 ASN 71 HD21 0.14 0.12 -0.21 -0.04 7.03 7.04 1wh7A15 ASN 71 HD22 0.15 -0.14 -0.07 -0.04 7.74 7.64 1wh7A15 ASN 72 H -0.38 0.13 -0.23 -0.55 8.53 7.50 1wh7A15 ASN 72 HA -0.36 0.17 0.98 -0.75 4.76 4.79 1wh7A15 ASN 72 HB2 -0.86 -0.04 0.19 -0.04 2.88 2.13 1wh7A15 ASN 72 HB3 -0.68 -0.09 -0.02 -0.04 2.79 1.96 1wh7A15 ASN 72 HD21 -2.00 0.35 -0.09 -0.04 7.03 5.26 1wh7A15 ASN 72 HD22 -2.52 -0.16 -0.09 -0.04 7.74 4.94 1wh7A15 LYS 73 H -0.61 0.49 0.30 -0.55 8.42 8.06 1wh7A15 LYS 73 HA -0.85 -0.15 0.38 -0.75 4.32 2.95 1wh7A15 LYS 73 HB2 -0.48 -0.10 0.11 -0.04 1.87 1.37 1wh7A15 LYS 73 HB3 -0.40 0.12 0.23 -0.04 1.79 1.70 1wh7A15 LYS 73 HG2 -0.36 0.02 0.08 -0.04 1.46 1.16 1wh7A15 LYS 73 HG3 -0.33 -0.03 -0.33 -0.04 1.46 0.73 1wh7A15 LYS 73 HD2 -0.16 -0.06 -0.04 -0.04 1.69 1.39 1wh7A15 LYS 73 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.52 1wh7A15 LYS 73 HE2 0.04 0.07 -0.40 -0.04 2.99 2.65 1wh7A15 LYS 73 HE3 0.09 -0.12 -0.16 -0.04 2.99 2.76 1wh7A15 ASN 74 H -0.38 -0.07 0.14 -0.55 8.53 7.67 1wh7A15 ASN 74 HA -0.20 -0.15 0.41 -0.75 4.76 4.07 1wh7A15 ASN 74 HB2 -0.26 0.06 -0.49 -0.04 2.88 2.15 1wh7A15 ASN 74 HB3 -0.19 0.14 -0.03 -0.04 2.79 2.67 1wh7A15 ASN 74 HD21 -0.17 0.06 -0.07 -0.04 7.03 6.82 1wh7A15 ASN 74 HD22 -0.10 -0.06 0.00 -0.04 7.74 7.54 1wh7A15 SER 75 H -0.13 -0.05 0.14 -0.55 8.46 7.87 1wh7A15 SER 75 HA -0.13 0.20 0.55 -0.75 4.49 4.35 1wh7A15 SER 75 HB2 -0.09 -0.06 0.20 -0.04 3.95 3.96 1wh7A15 SER 75 HB3 -0.07 -0.11 0.15 -0.04 3.93 3.86 1wh7A15 GLY 76 H -0.08 -0.09 0.07 -0.55 8.43 7.79 1wh7A15 GLY 76 HA2 -0.06 0.33 0.79 -0.51 4.01 4.56 1wh7A15 GLY 76 HA3 -0.05 -0.03 0.29 -0.51 4.01 3.71 1wh7A15 PRO 77 HA -0.03 0.11 0.43 -0.51 4.44 4.44 1wh7A15 PRO 77 HB2 -0.02 0.15 0.13 -0.04 2.28 2.50 1wh7A15 PRO 77 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1wh7A15 PRO 77 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1wh7A15 PRO 77 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 1wh7A15 PRO 77 HD2 -0.03 -0.04 -0.00 -0.04 3.68 3.57 1wh7A15 PRO 77 HD3 -0.03 0.14 0.13 -0.04 3.65 3.84 1wh7A15 SER 78 H -0.06 0.58 -0.24 -0.55 8.46 8.19 1wh7A15 SER 78 HA -0.05 -0.13 0.30 -0.75 4.49 3.86 1wh7A15 SER 78 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.93 1wh7A15 SER 78 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1wh7A15 SER 79 H -0.04 -0.09 -0.11 -0.55 8.46 7.68 1wh7A15 SER 79 HA -0.03 -0.13 0.32 -0.75 4.49 3.90 1wh7A15 SER 79 HB2 -0.02 -0.02 -0.39 -0.04 3.95 3.48 1wh7A15 SER 79 HB3 -0.02 0.07 0.20 -0.04 3.93 4.14 1wh7A15 GLY 80 H -0.02 -0.05 -0.07 -0.55 8.43 7.74 1wh7A15 GLY 80 HA2 -0.02 0.01 0.14 -0.51 4.01 3.63 1wh7A15 GLY 80 HA3 -0.02 0.08 0.14 -0.51 4.01 3.70