============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 3 0.840 -12.386 -8.723 23.888 -99.200 -91.000 HIS 8 0.900 -29.674 -15.966 16.372 -99.200 -91.000 HIS 22 0.900 -16.583 -32.631 15.016 -99.200 -91.000 TYR 23 0.840 -21.151 -28.553 23.463 -99.200 -91.000 PHE 26 1.000 -19.468 -22.863 19.940 -99.200 -91.000 PHE 29 1.000 -13.940 -19.651 17.843 -99.200 -91.000 TYR 35 0.840 -8.679 -15.268 29.379 -99.200 -91.000 PHE 43 1.000 -9.862 -21.836 17.604 -99.200 -91.000 TYR 57 0.840 -12.729 -10.277 13.241 -99.200 -91.000 TYR 64 0.840 -17.951 -26.565 13.823 -99.200 -91.000 TYR 68 0.840 -15.304 -14.436 15.845 -99.200 -91.000 TRP 72 1.040 -12.942 -4.373 17.809 -99.200 -91.000 TRP6 72 1.020 -11.255 -5.873 18.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmiA1 MET 1 HA -0.20 -0.02 0.14 -0.75 4.52 3.69 1wmiA1 MET 1 HB2 -0.08 -0.01 0.00 -0.04 2.15 2.03 1wmiA1 MET 1 HB3 -0.07 -0.06 0.03 -0.04 2.03 1.89 1wmiA1 MET 1 HG2 -0.02 -0.06 -0.04 -0.04 2.63 2.47 1wmiA1 MET 1 HG3 -0.06 0.10 -0.41 -0.04 2.56 2.15 1wmiA1 MET 1 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1wmiA1 THR 2 H -0.08 0.12 0.09 -0.55 8.28 7.86 1wmiA1 THR 2 HA -0.13 -0.12 0.38 -0.75 4.39 3.76 1wmiA1 THR 2 HB 0.06 0.42 0.29 -0.04 4.32 5.05 1wmiA1 THR 2 HG23 -0.35 -0.04 -0.01 -0.04 1.22 0.78 1wmiA1 TYR 3 H 0.00 0.49 -0.05 -0.55 8.29 8.18 1wmiA1 TYR 3 HA -0.08 0.21 1.08 -0.75 4.56 5.01 1wmiA1 TYR 3 HB2 -0.16 0.04 -0.08 -0.04 3.06 2.81 1wmiA1 TYR 3 HB3 -0.15 -0.08 -0.20 -0.04 2.98 2.50 1wmiA1 TYR 3 HD2 -0.11 0.04 -0.31 -0.04 7.15 6.73 1wmiA1 TYR 3 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1wmiA1 ARG 4 H 0.01 0.59 0.37 -0.55 8.46 8.88 1wmiA1 ARG 4 HA -0.05 0.09 0.75 -0.75 4.34 4.38 1wmiA1 ARG 4 HB2 -0.03 0.09 0.16 -0.04 1.90 2.08 1wmiA1 ARG 4 HB3 -0.02 -0.09 0.17 -0.04 1.80 1.82 1wmiA1 ARG 4 HG2 -0.03 -0.05 -0.08 -0.04 1.67 1.46 1wmiA1 ARG 4 HG3 -0.04 0.02 0.07 -0.04 1.67 1.69 1wmiA1 ARG 4 HD2 -0.03 0.06 0.02 -0.04 3.22 3.23 1wmiA1 ARG 4 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1wmiA1 VAL 5 H -0.07 0.19 0.18 -0.55 8.24 7.99 1wmiA1 VAL 5 HA -0.10 0.25 1.04 -0.75 4.13 4.57 1wmiA1 VAL 5 HB -0.13 -0.04 0.08 -0.04 2.12 2.00 1wmiA1 VAL 5 HG13 -0.19 -0.03 -0.19 -0.04 0.97 0.53 1wmiA1 VAL 5 HG23 -0.22 0.06 -0.19 -0.04 0.95 0.56 1wmiA1 LYS 6 H -0.04 0.80 0.44 -0.55 8.42 9.06 1wmiA1 LYS 6 HA -0.00 0.17 0.95 -0.75 4.32 4.69 1wmiA1 LYS 6 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 1wmiA1 LYS 6 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 1wmiA1 LYS 6 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1wmiA1 LYS 6 HG3 -0.02 0.01 -0.46 -0.04 1.46 0.95 1wmiA1 LYS 6 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.57 1wmiA1 LYS 6 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 1wmiA1 LYS 6 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 1wmiA1 LYS 6 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1wmiA1 ILE 7 H 0.03 0.25 0.18 -0.55 8.25 8.16 1wmiA1 ILE 7 HA 0.11 0.14 1.06 -0.75 4.18 4.74 1wmiA1 ILE 7 HB 0.08 -0.01 0.03 -0.04 1.89 1.94 1wmiA1 ILE 7 HG12 0.18 0.06 -0.26 -0.04 1.49 1.43 1wmiA1 ILE 7 HG13 0.09 -0.02 -0.27 -0.04 1.21 0.97 1wmiA1 ILE 7 HG23 0.13 0.04 -0.06 -0.04 0.93 1.00 1wmiA1 ILE 7 HD13 0.27 0.01 -0.10 -0.04 0.88 1.02 1wmiA1 HIS 8 H 0.18 0.49 0.26 -0.55 8.41 8.79 1wmiA1 HIS 8 HA 0.02 0.08 0.58 -0.75 4.63 4.56 1wmiA1 HIS 8 HB2 0.04 0.13 0.22 -0.04 3.26 3.61 1wmiA1 HIS 8 HB3 0.03 0.01 0.21 -0.04 3.20 3.41 1wmiA1 HIS 8 HD2 0.02 0.05 0.06 -0.04 6.97 7.05 1wmiA1 HIS 8 HE1 0.01 0.04 0.07 -0.04 7.75 7.81 1wmiA1 LYS 9 H -0.40 0.19 0.22 -0.55 8.42 7.87 1wmiA1 LYS 9 HA 0.00 0.11 0.38 -0.75 4.32 4.06 1wmiA1 LYS 9 HB2 -0.18 0.02 0.21 -0.04 1.87 1.89 1wmiA1 LYS 9 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 1wmiA1 LYS 9 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 1wmiA1 LYS 9 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1wmiA1 LYS 9 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 1wmiA1 LYS 9 HD3 -0.08 0.00 0.09 -0.04 1.68 1.65 1wmiA1 LYS 9 HE2 -0.03 0.00 0.03 -0.04 2.99 2.94 1wmiA1 LYS 9 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1wmiA1 GLN 10 H 0.60 0.12 -0.12 -0.55 8.47 8.53 1wmiA1 GLN 10 HA 0.06 0.09 0.43 -0.75 4.36 4.18 1wmiA1 GLN 10 HB2 -0.05 0.05 0.04 -0.04 2.15 2.16 1wmiA1 GLN 10 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1wmiA1 GLN 10 HG2 0.23 -0.05 0.07 -0.04 2.40 2.62 1wmiA1 GLN 10 HG3 0.00 0.06 0.04 -0.04 2.39 2.45 1wmiA1 GLN 10 HE21 0.05 0.04 -0.02 -0.04 6.97 7.00 1wmiA1 GLN 10 HE22 0.14 -0.02 0.00 -0.04 7.69 7.77 1wmiA1 VAL 11 H 0.14 0.27 -0.33 -0.55 8.24 7.77 1wmiA1 VAL 11 HA -0.01 0.03 0.47 -0.75 4.13 3.87 1wmiA1 VAL 11 HB 0.09 0.18 0.10 -0.04 2.12 2.45 1wmiA1 VAL 11 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.69 1wmiA1 VAL 11 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 1wmiA1 VAL 12 H 0.03 0.43 -0.11 -0.55 8.24 8.04 1wmiA1 VAL 12 HA -0.06 0.02 0.30 -0.75 4.13 3.64 1wmiA1 VAL 12 HB 0.01 0.16 0.12 -0.04 2.12 2.37 1wmiA1 VAL 12 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1wmiA1 VAL 12 HG23 0.03 0.02 -0.07 -0.04 0.95 0.88 1wmiA1 LYS 13 H -0.01 0.33 -0.35 -0.55 8.42 7.84 1wmiA1 LYS 13 HA -0.04 0.05 0.39 -0.75 4.32 3.96 1wmiA1 LYS 13 HB2 -0.01 0.00 0.09 -0.04 1.87 1.91 1wmiA1 LYS 13 HB3 -0.01 0.11 0.13 -0.04 1.79 1.98 1wmiA1 LYS 13 HG2 -0.03 0.00 -0.18 -0.04 1.46 1.21 1wmiA1 LYS 13 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 1wmiA1 LYS 13 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1wmiA1 LYS 13 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1wmiA1 LYS 13 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1wmiA1 LYS 13 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1wmiA1 ALA 14 H -0.05 0.45 -0.09 -0.55 8.40 8.16 1wmiA1 ALA 14 HA -0.07 0.01 0.41 -0.75 4.34 3.94 1wmiA1 ALA 14 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1wmiA1 LEU 15 H -0.12 0.50 -0.44 -0.55 8.37 7.78 1wmiA1 LEU 15 HA -0.19 -0.03 0.32 -0.75 4.35 3.70 1wmiA1 LEU 15 HB2 -0.16 0.17 0.12 -0.04 1.64 1.72 1wmiA1 LEU 15 HB3 -0.11 0.02 -0.06 -0.04 1.64 1.45 1wmiA1 LEU 15 HG -0.18 -0.04 -0.00 -0.04 1.64 1.38 1wmiA1 LEU 15 HD13 -0.60 -0.01 -0.08 -0.04 0.93 0.20 1wmiA1 LEU 15 HD23 -0.64 -0.02 -0.12 -0.04 0.89 0.07 1wmiA1 GLN 16 H -0.11 0.45 -0.42 -0.55 8.47 7.85 1wmiA1 GLN 16 HA -0.18 0.09 0.52 -0.75 4.36 4.04 1wmiA1 GLN 16 HB2 -0.11 0.03 0.11 -0.04 2.15 2.14 1wmiA1 GLN 16 HB3 -0.09 0.07 0.05 -0.04 2.02 2.01 1wmiA1 GLN 16 HG2 -0.10 -0.01 0.11 -0.04 2.40 2.36 1wmiA1 GLN 16 HG3 -0.14 -0.03 0.08 -0.04 2.39 2.26 1wmiA1 GLN 16 HE21 -0.06 -0.04 0.00 -0.04 6.97 6.84 1wmiA1 GLN 16 HE22 -0.09 -0.00 0.01 -0.04 7.69 7.56 1wmiA1 SER 17 H -0.11 0.42 -0.33 -0.55 8.46 7.90 1wmiA1 SER 17 HA -0.08 0.08 0.56 -0.75 4.49 4.29 1wmiA1 SER 17 HB2 -0.11 0.13 0.06 -0.04 3.95 3.99 1wmiA1 SER 17 HB3 -0.08 -0.08 0.09 -0.04 3.93 3.82 1wmiA1 LEU 18 H -0.12 0.25 -0.42 -0.55 8.37 7.54 1wmiA1 LEU 18 HA -0.15 0.11 0.59 -0.75 4.35 4.14 1wmiA1 LEU 18 HB2 -0.05 0.25 0.06 -0.04 1.64 1.87 1wmiA1 LEU 18 HB3 0.05 -0.07 -0.09 -0.04 1.64 1.49 1wmiA1 LEU 18 HG -0.23 -0.05 -0.05 -0.04 1.64 1.27 1wmiA1 LEU 18 HD13 -0.27 0.01 -0.16 -0.04 0.93 0.47 1wmiA1 LEU 18 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.32 1wmiA1 PRO 19 HA 0.00 0.12 0.45 -0.51 4.44 4.50 1wmiA1 PRO 19 HB2 0.23 -0.20 0.08 -0.04 2.28 2.34 1wmiA1 PRO 19 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 1wmiA1 PRO 19 HG2 -0.33 0.04 0.11 -0.04 2.03 1.80 1wmiA1 PRO 19 HG3 -0.12 0.14 0.11 -0.04 2.03 2.11 1wmiA1 PRO 19 HD2 -0.52 -0.01 0.20 -0.04 3.68 3.31 1wmiA1 PRO 19 HD3 -0.28 0.26 0.26 -0.04 3.65 3.85 1wmiA1 LYS 20 H 0.05 0.18 0.18 -0.55 8.42 8.28 1wmiA1 LYS 20 HA 0.11 0.13 0.38 -0.75 4.32 4.18 1wmiA1 LYS 20 HB2 0.05 0.05 0.19 -0.04 1.87 2.12 1wmiA1 LYS 20 HB3 0.08 -0.06 0.12 -0.04 1.79 1.89 1wmiA1 LYS 20 HG2 0.09 -0.01 -0.06 -0.04 1.46 1.45 1wmiA1 LYS 20 HG3 0.09 0.04 0.07 -0.04 1.46 1.61 1wmiA1 LYS 20 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 1wmiA1 LYS 20 HD3 0.03 0.02 0.04 -0.04 1.68 1.74 1wmiA1 LYS 20 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1wmiA1 LYS 20 HE3 0.05 -0.05 0.03 -0.04 2.99 2.98 1wmiA1 ALA 21 H 0.14 0.07 -0.22 -0.55 8.40 7.84 1wmiA1 ALA 21 HA 0.10 0.07 0.36 -0.75 4.34 4.12 1wmiA1 ALA 21 HB3 0.11 0.02 0.04 -0.04 1.41 1.54 1wmiA1 HIS 22 H 0.45 0.15 -0.18 -0.55 8.41 8.29 1wmiA1 HIS 22 HA 0.18 0.06 0.45 -0.75 4.63 4.57 1wmiA1 HIS 22 HB2 0.12 0.12 0.07 -0.04 3.26 3.53 1wmiA1 HIS 22 HB3 0.28 0.01 -0.02 -0.04 3.20 3.42 1wmiA1 HIS 22 HD2 0.38 -0.02 -0.02 -0.04 6.97 7.27 1wmiA1 HIS 22 HE1 0.06 0.01 0.03 -0.04 7.75 7.81 1wmiA1 TYR 23 H 0.32 0.54 -0.26 -0.55 8.29 8.34 1wmiA1 TYR 23 HA 0.14 0.03 0.41 -0.75 4.56 4.38 1wmiA1 TYR 23 HB2 0.03 0.12 -0.00 -0.04 3.06 3.17 1wmiA1 TYR 23 HB3 0.07 0.14 0.11 -0.04 2.98 3.26 1wmiA1 TYR 23 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.08 1wmiA1 TYR 23 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 1wmiA1 ARG 24 H 0.19 0.52 -0.13 -0.55 8.46 8.50 1wmiA1 ARG 24 HA -0.03 0.00 0.39 -0.75 4.34 3.95 1wmiA1 ARG 24 HB2 0.11 0.06 0.12 -0.04 1.90 2.15 1wmiA1 ARG 24 HB3 0.08 0.17 0.15 -0.04 1.80 2.15 1wmiA1 ARG 24 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.58 1wmiA1 ARG 24 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 1wmiA1 ARG 24 HD2 0.05 0.00 -0.00 -0.04 3.22 3.23 1wmiA1 ARG 24 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1wmiA1 ARG 25 H 0.11 0.40 -0.27 -0.55 8.46 8.15 1wmiA1 ARG 25 HA 0.08 0.01 0.41 -0.75 4.34 4.08 1wmiA1 ARG 25 HB2 0.06 0.06 0.18 -0.04 1.90 2.16 1wmiA1 ARG 25 HB3 0.13 0.10 0.09 -0.04 1.80 2.08 1wmiA1 ARG 25 HG2 0.13 -0.04 0.06 -0.04 1.67 1.78 1wmiA1 ARG 25 HG3 0.05 -0.04 0.07 -0.04 1.67 1.70 1wmiA1 ARG 25 HD2 -0.04 0.13 0.15 -0.04 3.22 3.41 1wmiA1 ARG 25 HD3 -0.02 -0.01 0.07 -0.04 3.22 3.21 1wmiA1 PHE 26 H 0.24 0.44 -0.24 -0.55 8.34 8.23 1wmiA1 PHE 26 HA 0.08 0.01 0.42 -0.75 4.62 4.38 1wmiA1 PHE 26 HB2 0.19 0.02 0.09 -0.04 3.15 3.41 1wmiA1 PHE 26 HB3 -0.07 0.21 0.18 -0.04 3.06 3.34 1wmiA1 PHE 26 HD2 0.06 0.03 -0.17 -0.04 7.28 7.15 1wmiA1 PHE 26 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.29 1wmiA1 PHE 26 HZ 0.05 -0.04 -0.11 -0.04 7.32 7.19 1wmiA1 LEU 27 H -0.02 0.51 -0.14 -0.55 8.37 8.17 1wmiA1 LEU 27 HA -0.09 0.01 0.41 -0.75 4.35 3.93 1wmiA1 LEU 27 HB2 -0.09 0.18 0.14 -0.04 1.64 1.83 1wmiA1 LEU 27 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 1wmiA1 LEU 27 HG -0.61 0.17 0.01 -0.04 1.64 1.17 1wmiA1 LEU 27 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1wmiA1 LEU 27 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1wmiA1 GLU 28 H 0.01 0.42 -0.26 -0.55 8.60 8.22 1wmiA1 GLU 28 HA 0.01 0.02 0.46 -0.75 4.29 4.03 1wmiA1 GLU 28 HB2 0.06 0.02 0.10 -0.04 2.09 2.22 1wmiA1 GLU 28 HB3 0.14 0.14 0.13 -0.04 1.99 2.35 1wmiA1 GLU 28 HG2 0.15 -0.04 -0.11 -0.04 2.34 2.30 1wmiA1 GLU 28 HG3 0.07 -0.03 0.04 -0.04 2.34 2.38 1wmiA1 PHE 29 H 0.02 0.53 -0.17 -0.55 8.34 8.17 1wmiA1 PHE 29 HA -0.42 -0.01 0.38 -0.75 4.62 3.83 1wmiA1 PHE 29 HB2 -0.58 0.05 0.10 -0.04 3.15 2.69 1wmiA1 PHE 29 HB3 -0.62 0.19 0.17 -0.04 3.06 2.76 1wmiA1 PHE 29 HD2 -1.34 -0.00 -0.05 -0.04 7.28 5.84 1wmiA1 PHE 29 HE2 -0.43 -0.03 -0.11 -0.04 7.38 6.77 1wmiA1 PHE 29 HZ -0.28 -0.02 -0.11 -0.04 7.32 6.86 1wmiA1 ARG 30 H -0.35 0.53 -0.21 -0.55 8.46 7.87 1wmiA1 ARG 30 HA -0.56 -0.00 0.35 -0.75 4.34 3.37 1wmiA1 ARG 30 HB2 -0.41 -0.03 0.04 -0.04 1.90 1.45 1wmiA1 ARG 30 HB3 -0.22 0.14 0.16 -0.04 1.80 1.85 1wmiA1 ARG 30 HG2 -0.19 0.02 -0.32 -0.04 1.67 1.13 1wmiA1 ARG 30 HG3 -0.18 -0.05 -0.06 -0.04 1.67 1.34 1wmiA1 ARG 30 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1wmiA1 ARG 30 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1wmiA1 ASP 31 H -0.14 0.56 -0.14 -0.55 8.40 8.13 1wmiA1 ASP 31 HA -0.12 0.02 0.40 -0.75 4.63 4.18 1wmiA1 ASP 31 HB2 -0.01 0.08 0.20 -0.04 2.71 2.93 1wmiA1 ASP 31 HB3 0.01 -0.05 0.02 -0.04 2.70 2.63 1wmiA1 ILE 32 H -0.07 0.61 -0.18 -0.55 8.25 8.05 1wmiA1 ILE 32 HA 0.10 0.01 0.49 -0.75 4.18 4.03 1wmiA1 ILE 32 HB 0.07 0.11 0.13 -0.04 1.89 2.16 1wmiA1 ILE 32 HG12 0.11 -0.07 0.01 -0.04 1.49 1.50 1wmiA1 ILE 32 HG13 0.10 0.12 0.04 -0.04 1.21 1.43 1wmiA1 ILE 32 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.91 1wmiA1 ILE 32 HD13 0.26 -0.03 -0.06 -0.04 0.88 1.01 1wmiA1 LEU 33 H -0.39 0.58 -0.15 -0.55 8.37 7.86 1wmiA1 LEU 33 HA -0.37 0.25 0.28 -0.75 4.35 3.76 1wmiA1 LEU 33 HB2 -0.71 0.17 0.17 -0.04 1.64 1.24 1wmiA1 LEU 33 HB3 -0.50 -0.04 -0.15 -0.04 1.64 0.90 1wmiA1 LEU 33 HG -0.85 -0.04 -0.06 -0.04 1.64 0.65 1wmiA1 LEU 33 HD13 -1.06 0.04 -0.04 -0.04 0.93 -0.18 1wmiA1 LEU 33 HD23 -1.40 -0.03 -0.18 -0.04 0.89 -0.76 1wmiA1 GLU 34 H -0.23 0.36 -0.48 -0.55 8.60 7.71 1wmiA1 GLU 34 HA -0.09 0.06 0.30 -0.75 4.29 3.81 1wmiA1 GLU 34 HB2 -0.36 0.13 0.05 -0.04 2.09 1.87 1wmiA1 GLU 34 HB3 -0.32 -0.03 0.01 -0.04 1.99 1.60 1wmiA1 GLU 34 HG2 -0.15 0.16 0.07 -0.04 2.34 2.38 1wmiA1 GLU 34 HG3 -0.21 0.10 0.02 -0.04 2.34 2.21 1wmiA1 TYR 35 H 0.00 0.37 -0.41 -0.55 8.29 7.70 1wmiA1 TYR 35 HA 0.09 0.11 0.91 -0.75 4.56 4.93 1wmiA1 TYR 35 HB2 0.01 0.07 0.13 -0.04 3.06 3.22 1wmiA1 TYR 35 HB3 0.03 -0.09 -0.01 -0.04 2.98 2.87 1wmiA1 TYR 35 HD2 0.01 0.01 0.05 -0.04 7.15 7.17 1wmiA1 TYR 35 HE2 -0.01 -0.04 0.00 -0.04 6.85 6.77 1wmiA1 GLU 36 H 0.07 0.74 0.09 -0.55 8.60 8.95 1wmiA1 GLU 36 HA 0.09 0.15 0.81 -0.75 4.29 4.59 1wmiA1 GLU 36 HB2 0.09 -0.01 -0.10 -0.04 2.09 2.03 1wmiA1 GLU 36 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1wmiA1 GLU 36 HG2 0.06 -0.10 -0.17 -0.04 2.34 2.09 1wmiA1 GLU 36 HG3 0.03 -0.16 -0.48 -0.04 2.34 1.69 1wmiA1 PRO 37 HA -0.46 0.16 0.41 -0.51 4.44 4.05 1wmiA1 PRO 37 HB2 -0.66 -0.06 -0.11 -0.04 2.28 1.42 1wmiA1 PRO 37 HB3 -1.23 0.08 -0.04 -0.04 2.02 0.79 1wmiA1 PRO 37 HG2 0.11 -0.08 -0.00 -0.04 2.03 2.02 1wmiA1 PRO 37 HG3 0.04 0.04 -0.02 -0.04 2.03 2.06 1wmiA1 PRO 37 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 1wmiA1 PRO 37 HD3 -0.25 0.26 -0.07 -0.04 3.65 3.55 1wmiA1 VAL 38 H -0.04 0.11 -0.35 -0.55 8.24 7.42 1wmiA1 VAL 38 HA -0.09 0.27 0.78 -0.75 4.13 4.33 1wmiA1 VAL 38 HB 0.02 -0.03 0.10 -0.04 2.12 2.18 1wmiA1 VAL 38 HG13 -0.06 -0.03 -0.14 -0.04 0.97 0.70 1wmiA1 VAL 38 HG23 -0.35 0.01 -0.27 -0.04 0.95 0.30 1wmiA1 PRO 39 HA 0.09 0.07 0.47 -0.51 4.44 4.56 1wmiA1 PRO 39 HB2 0.34 -0.09 0.10 -0.04 2.28 2.59 1wmiA1 PRO 39 HB3 0.16 0.12 -0.01 -0.04 2.02 2.25 1wmiA1 PRO 39 HG2 0.45 -0.05 -0.05 -0.04 2.03 2.34 1wmiA1 PRO 39 HG3 0.21 0.11 -0.06 -0.04 2.03 2.25 1wmiA1 PRO 39 HD2 0.08 0.16 -0.16 -0.04 3.68 3.72 1wmiA1 PRO 39 HD3 -0.05 0.45 -0.39 -0.04 3.65 3.62 1wmiA1 ARG 40 H 0.07 0.59 -0.09 -0.55 8.46 8.47 1wmiA1 ARG 40 HA 0.10 -0.00 0.22 -0.75 4.34 3.91 1wmiA1 ARG 40 HB2 0.06 0.06 0.05 -0.04 1.90 2.03 1wmiA1 ARG 40 HB3 0.05 -0.06 0.13 -0.04 1.80 1.87 1wmiA1 ARG 40 HG2 0.04 -0.04 -0.10 -0.04 1.67 1.52 1wmiA1 ARG 40 HG3 0.05 -0.01 -0.21 -0.04 1.67 1.45 1wmiA1 ARG 40 HD2 0.07 0.31 0.05 -0.04 3.22 3.61 1wmiA1 ARG 40 HD3 0.06 -0.05 0.00 -0.04 3.22 3.19 1wmiA1 GLU 41 H 0.03 0.09 -0.09 -0.55 8.60 8.08 1wmiA1 GLU 41 HA -0.00 0.11 0.43 -0.75 4.29 4.07 1wmiA1 GLU 41 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1wmiA1 GLU 41 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 1wmiA1 GLU 41 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1wmiA1 GLU 41 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 1wmiA1 LYS 42 H -0.04 0.06 -0.11 -0.55 8.42 7.77 1wmiA1 LYS 42 HA -0.23 0.09 0.44 -0.75 4.32 3.87 1wmiA1 LYS 42 HB2 -0.16 -0.06 0.08 -0.04 1.87 1.68 1wmiA1 LYS 42 HB3 -0.30 0.05 0.02 -0.04 1.79 1.53 1wmiA1 LYS 42 HG2 -1.19 0.04 -0.06 -0.04 1.46 0.20 1wmiA1 LYS 42 HG3 -0.43 0.00 0.10 -0.04 1.46 1.09 1wmiA1 LYS 42 HD2 -0.12 0.01 -0.02 -0.04 1.69 1.53 1wmiA1 LYS 42 HD3 -0.19 -0.00 -0.01 -0.04 1.68 1.44 1wmiA1 LYS 42 HE2 -0.12 0.00 0.00 -0.04 2.99 2.83 1wmiA1 LYS 42 HE3 -0.11 -0.05 0.00 -0.04 2.99 2.80 1wmiA1 PHE 43 H 0.07 0.34 -0.28 -0.55 8.34 7.91 1wmiA1 PHE 43 HA -0.07 0.34 1.04 -0.75 4.62 5.17 1wmiA1 PHE 43 HB2 0.08 0.05 0.01 -0.04 3.15 3.26 1wmiA1 PHE 43 HB3 -0.13 -0.13 0.15 -0.04 3.06 2.91 1wmiA1 PHE 43 HD2 -0.05 0.11 -0.01 -0.04 7.28 7.29 1wmiA1 PHE 43 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1wmiA1 PHE 43 HZ 0.07 -0.03 -0.12 -0.04 7.32 7.20 1wmiA1 ASP 44 H 0.02 0.28 -0.13 -0.55 8.40 8.02 1wmiA1 ASP 44 HA 0.04 0.08 0.38 -0.75 4.63 4.37 1wmiA1 ASP 44 HB2 0.00 0.00 -0.09 -0.04 2.71 2.58 1wmiA1 ASP 44 HB3 0.02 0.01 0.05 -0.04 2.70 2.75 1wmiA1 VAL 45 H 0.12 0.05 -0.29 -0.55 8.24 7.58 1wmiA1 VAL 45 HA 0.11 0.41 0.71 -0.75 4.13 4.61 1wmiA1 VAL 45 HB 0.15 -0.03 -0.12 -0.04 2.12 2.08 1wmiA1 VAL 45 HG13 0.26 -0.02 -0.18 -0.04 0.97 0.99 1wmiA1 VAL 45 HG23 0.10 -0.06 -0.31 -0.04 0.95 0.63 1wmiA1 ILE 46 H 0.11 0.41 0.38 -0.55 8.25 8.60 1wmiA1 ILE 46 HA 0.11 0.16 0.89 -0.75 4.18 4.58 1wmiA1 ILE 46 HB 0.05 0.01 -0.01 -0.04 1.89 1.89 1wmiA1 ILE 46 HG12 0.05 0.15 0.15 -0.04 1.49 1.80 1wmiA1 ILE 46 HG13 0.04 -0.15 -0.10 -0.04 1.21 0.96 1wmiA1 ILE 46 HG23 0.05 0.05 -0.15 -0.04 0.93 0.83 1wmiA1 ILE 46 HD13 0.02 0.00 -0.07 -0.04 0.88 0.80 1wmiA1 LYS 47 H 0.11 0.17 0.10 -0.55 8.42 8.25 1wmiA1 LYS 47 HA -0.15 0.15 0.77 -0.75 4.32 4.34 1wmiA1 LYS 47 HB2 0.24 -0.01 0.04 -0.04 1.87 2.10 1wmiA1 LYS 47 HB3 0.03 0.00 0.13 -0.04 1.79 1.92 1wmiA1 LYS 47 HG2 -0.16 -0.05 -0.48 -0.04 1.46 0.74 1wmiA1 LYS 47 HG3 -0.61 0.10 -0.12 -0.04 1.46 0.80 1wmiA1 LYS 47 HD2 -0.03 -0.12 -0.05 -0.04 1.69 1.45 1wmiA1 LYS 47 HD3 0.14 0.03 -0.05 -0.04 1.68 1.76 1wmiA1 LYS 47 HE2 0.04 0.03 -0.01 -0.04 2.99 3.02 1wmiA1 LYS 47 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1wmiA1 LEU 48 H -0.21 0.38 0.17 -0.55 8.37 8.16 1wmiA1 LEU 48 HA -0.05 0.09 0.43 -0.75 4.35 4.06 1wmiA1 LEU 48 HB2 -0.14 -0.06 -0.10 -0.04 1.64 1.30 1wmiA1 LEU 48 HB3 -0.07 0.00 -0.05 -0.04 1.64 1.47 1wmiA1 LEU 48 HG -0.03 0.00 -0.07 -0.04 1.64 1.50 1wmiA1 LEU 48 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.75 1wmiA1 LEU 48 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 1wmiA1 GLU 49 H -0.19 0.14 0.14 -0.55 8.60 8.15 1wmiA1 GLU 49 HA -0.07 0.23 0.93 -0.75 4.29 4.63 1wmiA1 GLU 49 HB2 -0.06 0.05 -0.05 -0.04 2.09 1.99 1wmiA1 GLU 49 HB3 -0.09 -0.10 0.18 -0.04 1.99 1.94 1wmiA1 GLU 49 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1wmiA1 GLU 49 HG3 -0.04 -0.00 -0.30 -0.04 2.34 1.95 1wmiA1 GLY 50 H -0.05 0.27 0.10 -0.55 8.43 8.20 1wmiA1 GLY 50 HA2 -0.05 0.08 0.86 -0.51 4.01 4.39 1wmiA1 GLY 50 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 1wmiA1 THR 51 H 0.05 0.16 0.02 -0.55 8.28 7.96 1wmiA1 THR 51 HA 0.01 0.20 0.71 -0.75 4.39 4.55 1wmiA1 THR 51 HB 0.03 0.11 0.11 -0.04 4.32 4.52 1wmiA1 THR 51 HG23 0.02 -0.02 0.17 -0.04 1.22 1.35 1wmiA1 GLY 52 H 0.03 0.12 -0.02 -0.55 8.43 8.01 1wmiA1 GLY 52 HA2 -0.02 0.03 0.37 -0.51 4.01 3.89 1wmiA1 GLY 52 HA3 0.02 0.09 0.33 -0.51 4.01 3.93 1wmiA1 ASP 53 H 0.08 0.81 -0.40 -0.55 8.40 8.35 1wmiA1 ASP 53 HA 0.16 0.09 0.75 -0.75 4.63 4.88 1wmiA1 ASP 53 HB2 0.07 0.12 0.26 -0.04 2.71 3.12 1wmiA1 ASP 53 HB3 0.08 -0.06 0.17 -0.04 2.70 2.86 1wmiA1 LEU 54 H 0.09 0.14 0.16 -0.55 8.37 8.21 1wmiA1 LEU 54 HA 0.10 0.50 1.09 -0.75 4.35 5.29 1wmiA1 LEU 54 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 1wmiA1 LEU 54 HB3 0.04 -0.04 0.03 -0.04 1.64 1.63 1wmiA1 LEU 54 HG 0.04 -0.04 0.08 -0.04 1.64 1.68 1wmiA1 LEU 54 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1wmiA1 LEU 54 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1wmiA1 ASP 55 H 0.06 0.39 0.38 -0.55 8.40 8.68 1wmiA1 ASP 55 HA -0.07 0.36 1.09 -0.75 4.63 5.26 1wmiA1 ASP 55 HB2 0.27 -0.01 0.08 -0.04 2.71 3.01 1wmiA1 ASP 55 HB3 -0.53 0.07 0.01 -0.04 2.70 2.21 1wmiA1 LEU 56 H -0.29 0.50 0.37 -0.55 8.37 8.40 1wmiA1 LEU 56 HA -0.17 0.29 1.01 -0.75 4.35 4.71 1wmiA1 LEU 56 HB2 -0.15 -0.26 0.25 -0.04 1.64 1.44 1wmiA1 LEU 56 HB3 -0.12 0.07 0.10 -0.04 1.64 1.65 1wmiA1 LEU 56 HG -0.07 0.00 -0.10 -0.04 1.64 1.43 1wmiA1 LEU 56 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1wmiA1 LEU 56 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 1wmiA1 TYR 57 H -0.25 0.64 0.48 -0.55 8.29 8.61 1wmiA1 TYR 57 HA -0.16 0.13 1.03 -0.75 4.56 4.81 1wmiA1 TYR 57 HB2 -1.36 0.02 -0.02 -0.04 3.06 1.65 1wmiA1 TYR 57 HB3 -0.36 0.02 -0.01 -0.04 2.98 2.60 1wmiA1 TYR 57 HD2 -0.23 0.05 -0.37 -0.04 7.15 6.56 1wmiA1 TYR 57 HE2 0.04 -0.03 -0.13 -0.04 6.85 6.68 1wmiA1 ARG 58 H 0.08 0.48 0.34 -0.55 8.46 8.81 1wmiA1 ARG 58 HA 0.06 0.22 1.07 -0.75 4.34 4.94 1wmiA1 ARG 58 HB2 0.02 -0.05 -0.03 -0.04 1.90 1.79 1wmiA1 ARG 58 HB3 0.04 -0.02 0.16 -0.04 1.80 1.94 1wmiA1 ARG 58 HG2 0.05 0.15 -0.15 -0.04 1.67 1.67 1wmiA1 ARG 58 HG3 0.04 -0.06 -0.09 -0.04 1.67 1.51 1wmiA1 ARG 58 HD2 0.03 0.03 -0.15 -0.04 3.22 3.09 1wmiA1 ARG 58 HD3 0.03 -0.05 -0.08 -0.04 3.22 3.08 1wmiA1 ALA 59 H 0.14 0.86 0.40 -0.55 8.40 9.26 1wmiA1 ALA 59 HA 0.09 0.25 0.91 -0.75 4.34 4.84 1wmiA1 ALA 59 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1wmiA1 ARG 60 H 0.02 0.77 0.20 -0.55 8.46 8.90 1wmiA1 ARG 60 HA -0.10 0.13 1.02 -0.75 4.34 4.63 1wmiA1 ARG 60 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.89 1wmiA1 ARG 60 HB3 -0.01 0.03 0.06 -0.04 1.80 1.85 1wmiA1 ARG 60 HG2 -0.05 -0.20 -0.05 -0.04 1.67 1.33 1wmiA1 ARG 60 HG3 -0.04 0.10 0.04 -0.04 1.67 1.72 1wmiA1 ARG 60 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1wmiA1 ARG 60 HD3 -0.01 0.01 0.02 -0.04 3.22 3.19 1wmiA1 LEU 61 H -0.35 0.57 0.25 -0.55 8.37 8.30 1wmiA1 LEU 61 HA -0.07 0.24 0.89 -0.75 4.35 4.66 1wmiA1 LEU 61 HB2 -0.98 0.03 -0.03 -0.04 1.64 0.62 1wmiA1 LEU 61 HB3 -0.41 -0.06 0.10 -0.04 1.64 1.22 1wmiA1 LEU 61 HG -0.35 0.06 -0.07 -0.04 1.64 1.24 1wmiA1 LEU 61 HD13 -0.98 0.00 -0.39 -0.04 0.93 -0.48 1wmiA1 LEU 61 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.62 1wmiA1 GLY 62 H -0.14 0.20 -0.13 -0.55 8.43 7.82 1wmiA1 GLY 62 HA2 -0.05 0.06 0.30 -0.51 4.01 3.81 1wmiA1 GLY 62 HA3 -0.08 0.15 0.97 -0.51 4.01 4.54 1wmiA1 ASP 63 H 0.08 0.19 0.06 -0.55 8.40 8.18 1wmiA1 ASP 63 HA 0.11 0.10 0.43 -0.75 4.63 4.51 1wmiA1 ASP 63 HB2 0.52 0.00 0.04 -0.04 2.71 3.23 1wmiA1 ASP 63 HB3 0.22 -0.01 0.13 -0.04 2.70 3.00 1wmiA1 TYR 64 H -0.14 0.07 -0.58 -0.55 8.29 7.10 1wmiA1 TYR 64 HA 0.04 0.17 0.34 -0.75 4.56 4.35 1wmiA1 TYR 64 HB2 0.04 0.15 0.11 -0.04 3.06 3.33 1wmiA1 TYR 64 HB3 0.05 0.00 -0.27 -0.04 2.98 2.72 1wmiA1 TYR 64 HD2 0.13 0.00 -0.28 -0.04 7.15 6.96 1wmiA1 TYR 64 HE2 0.22 -0.02 -0.13 -0.04 6.85 6.89 1wmiA1 ARG 65 H 0.19 0.71 0.30 -0.55 8.46 9.11 1wmiA1 ARG 65 HA -0.07 0.17 1.12 -0.75 4.34 4.82 1wmiA1 ARG 65 HB2 0.06 -0.07 0.02 -0.04 1.90 1.87 1wmiA1 ARG 65 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 1wmiA1 ARG 65 HG2 -0.00 -0.00 -0.08 -0.04 1.67 1.54 1wmiA1 ARG 65 HG3 0.02 0.01 -0.37 -0.04 1.67 1.29 1wmiA1 ARG 65 HD2 0.03 -0.08 -0.11 -0.04 3.22 3.01 1wmiA1 ARG 65 HD3 0.02 0.06 -0.08 -0.04 3.22 3.18 1wmiA1 VAL 66 H 0.00 0.73 0.36 -0.55 8.24 8.79 1wmiA1 VAL 66 HA 0.19 0.28 1.21 -0.75 4.13 5.05 1wmiA1 VAL 66 HB 0.30 0.01 0.01 -0.04 2.12 2.40 1wmiA1 VAL 66 HG13 0.30 -0.01 -0.20 -0.04 0.97 1.02 1wmiA1 VAL 66 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 1wmiA1 ILE 67 H 0.16 0.67 0.39 -0.55 8.25 8.92 1wmiA1 ILE 67 HA 0.11 0.34 1.22 -0.75 4.18 5.10 1wmiA1 ILE 67 HB 0.07 -0.12 0.18 -0.04 1.89 1.97 1wmiA1 ILE 67 HG12 0.05 0.06 -0.03 -0.04 1.49 1.53 1wmiA1 ILE 67 HG13 0.07 -0.01 -0.19 -0.04 1.21 1.04 1wmiA1 ILE 67 HG23 0.01 0.04 0.02 -0.04 0.93 0.96 1wmiA1 ILE 67 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1wmiA1 TYR 68 H -0.08 0.49 0.39 -0.55 8.29 8.54 1wmiA1 TYR 68 HA 0.06 -0.02 1.10 -0.75 4.56 4.94 1wmiA1 TYR 68 HB2 0.01 0.20 0.06 -0.04 3.06 3.28 1wmiA1 TYR 68 HB3 0.09 -0.09 -0.17 -0.04 2.98 2.76 1wmiA1 TYR 68 HD2 0.06 0.04 -0.30 -0.04 7.15 6.92 1wmiA1 TYR 68 HE2 -0.02 0.04 -0.15 -0.04 6.85 6.68 1wmiA1 SER 69 H 0.17 0.51 0.45 -0.55 8.46 9.04 1wmiA1 SER 69 HA -0.00 0.43 1.27 -0.75 4.49 5.43 1wmiA1 SER 69 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1wmiA1 SER 69 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1wmiA1 VAL 70 H -0.01 0.44 0.36 -0.55 8.24 8.48 1wmiA1 VAL 70 HA -0.22 0.28 1.02 -0.75 4.13 4.46 1wmiA1 VAL 70 HB -0.25 -0.10 0.12 -0.04 2.12 1.85 1wmiA1 VAL 70 HG13 -1.67 -0.00 -0.24 -0.04 0.97 -0.98 1wmiA1 VAL 70 HG23 -0.13 0.02 -0.23 -0.04 0.95 0.57 1wmiA1 ASN 71 H -0.17 0.83 0.21 -0.55 8.53 8.86 1wmiA1 ASN 71 HA -0.01 0.13 0.80 -0.75 4.76 4.93 1wmiA1 ASN 71 HB2 -0.01 0.07 0.08 -0.04 2.88 2.97 1wmiA1 ASN 71 HB3 -0.01 -0.12 0.28 -0.04 2.79 2.90 1wmiA1 ASN 71 HD21 0.03 0.03 -0.01 -0.04 7.03 7.05 1wmiA1 ASN 71 HD22 0.02 0.07 -0.00 -0.04 7.74 7.78 1wmiA1 TRP 72 H 0.16 0.49 0.12 -0.55 7.97 8.19 1wmiA1 TRP 72 HA 0.18 0.11 0.41 -0.75 4.62 4.56 1wmiA1 TRP 72 HB2 0.07 0.07 0.15 -0.04 3.23 3.47 1wmiA1 TRP 72 HB3 0.09 0.02 0.05 -0.04 3.23 3.36 1wmiA1 TRP 72 HD1 0.07 0.52 0.09 -0.04 7.22 7.85 1wmiA1 TRP 72 HE1 0.12 -0.10 -0.07 -0.04 10.20 10.11 1wmiA1 TRP 72 HE3 0.20 0.04 -0.00 -0.04 7.59 7.78 1wmiA1 TRP 72 HZ2 0.15 -0.03 -0.09 -0.04 7.44 7.42 1wmiA1 TRP 72 HZ3 0.11 0.04 -0.03 -0.04 7.13 7.21 1wmiA1 TRP 72 HH2 -0.03 -0.03 -0.07 -0.04 7.19 7.01 1wmiA1 LYS 73 H 0.22 0.05 -0.09 -0.55 8.42 8.04 1wmiA1 LYS 73 HA 0.13 0.12 0.41 -0.75 4.32 4.23 1wmiA1 LYS 73 HB2 0.12 -0.00 0.12 -0.04 1.87 2.06 1wmiA1 LYS 73 HB3 0.08 -0.08 0.06 -0.04 1.79 1.82 1wmiA1 LYS 73 HG2 0.06 0.05 0.04 -0.04 1.46 1.58 1wmiA1 LYS 73 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 1wmiA1 LYS 73 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 1wmiA1 LYS 73 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 1wmiA1 LYS 73 HE2 0.03 -0.02 -0.13 -0.04 2.99 2.83 1wmiA1 LYS 73 HE3 0.04 0.10 -0.84 -0.04 2.99 2.25 1wmiA1 ASP 74 H 0.07 -0.03 -0.17 -0.55 8.40 7.73 1wmiA1 ASP 74 HA 0.03 0.19 0.66 -0.75 4.63 4.75 1wmiA1 ASP 74 HB2 0.02 -0.06 -0.00 -0.04 2.71 2.63 1wmiA1 ASP 74 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1wmiA1 LYS 75 H 0.08 0.15 -0.34 -0.55 8.42 7.76 1wmiA1 LYS 75 HA 0.19 0.00 0.31 -0.75 4.32 4.07 1wmiA1 LYS 75 HB2 -0.06 0.20 0.18 -0.04 1.87 2.15 1wmiA1 LYS 75 HB3 -0.23 0.05 0.31 -0.04 1.79 1.88 1wmiA1 LYS 75 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 1wmiA1 LYS 75 HG3 -0.01 0.01 -0.27 -0.04 1.46 1.15 1wmiA1 LYS 75 HD2 -0.48 0.12 0.05 -0.04 1.69 1.33 1wmiA1 LYS 75 HD3 -0.14 -0.09 0.01 -0.04 1.68 1.42 1wmiA1 LYS 75 HE2 -0.07 -0.06 -0.01 -0.04 2.99 2.81 1wmiA1 LYS 75 HE3 -0.13 0.07 0.09 -0.04 2.99 2.98 1wmiA1 VAL 76 H 0.01 0.23 0.10 -0.55 8.24 8.03 1wmiA1 VAL 76 HA 0.00 0.39 1.07 -0.75 4.13 4.84 1wmiA1 VAL 76 HB -0.00 -0.16 0.05 -0.04 2.12 1.96 1wmiA1 VAL 76 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 1wmiA1 VAL 76 HG23 -0.00 0.03 -0.22 -0.04 0.95 0.72 1wmiA1 ILE 77 H -0.06 0.81 0.31 -0.55 8.25 8.76 1wmiA1 ILE 77 HA -0.08 0.31 1.06 -0.75 4.18 4.72 1wmiA1 ILE 77 HB -0.20 -0.01 0.02 -0.04 1.89 1.66 1wmiA1 ILE 77 HG12 -0.35 -0.05 -0.10 -0.04 1.49 0.95 1wmiA1 ILE 77 HG13 -0.23 -0.02 -0.31 -0.04 1.21 0.62 1wmiA1 ILE 77 HG23 -0.27 -0.00 -0.18 -0.04 0.93 0.44 1wmiA1 ILE 77 HD13 -0.54 0.01 -0.17 -0.04 0.88 0.14 1wmiA1 LYS 78 H 0.05 0.47 0.32 -0.55 8.42 8.70 1wmiA1 LYS 78 HA 0.02 0.31 1.15 -0.75 4.32 5.04 1wmiA1 LYS 78 HB2 0.06 -0.10 0.08 -0.04 1.87 1.87 1wmiA1 LYS 78 HB3 0.07 0.02 -0.11 -0.04 1.79 1.72 1wmiA1 LYS 78 HG2 0.01 0.05 -0.20 -0.04 1.46 1.29 1wmiA1 LYS 78 HG3 0.01 0.00 -0.35 -0.04 1.46 1.08 1wmiA1 LYS 78 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.56 1wmiA1 LYS 78 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.57 1wmiA1 LYS 78 HE2 0.01 0.03 -0.12 -0.04 2.99 2.88 1wmiA1 LYS 78 HE3 0.01 -0.00 -0.12 -0.04 2.99 2.83 1wmiA1 ILE 79 H 0.07 0.81 0.37 -0.55 8.25 8.95 1wmiA1 ILE 79 HA 0.19 0.10 0.70 -0.75 4.18 4.41 1wmiA1 ILE 79 HB 0.18 -0.16 0.30 -0.04 1.89 2.17 1wmiA1 ILE 79 HG12 0.02 0.19 0.00 -0.04 1.49 1.66 1wmiA1 ILE 79 HG13 0.19 -0.02 -0.07 -0.04 1.21 1.27 1wmiA1 ILE 79 HG23 0.32 -0.00 -0.12 -0.04 0.93 1.08 1wmiA1 ILE 79 HD13 -0.13 0.01 -0.17 -0.04 0.88 0.54 1wmiA1 LEU 80 H 0.16 0.49 0.51 -0.55 8.37 8.99 1wmiA1 LEU 80 HA 0.10 0.01 0.65 -0.75 4.35 4.36 1wmiA1 LEU 80 HB2 0.08 0.12 0.08 -0.04 1.64 1.88 1wmiA1 LEU 80 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1wmiA1 LEU 80 HG 0.04 -0.01 -0.05 -0.04 1.64 1.58 1wmiA1 LEU 80 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1wmiA1 LEU 80 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1wmiA1 LYS 81 H 0.11 0.43 0.32 -0.55 8.42 8.72 1wmiA1 LYS 81 HA 0.04 0.06 0.49 -0.75 4.32 4.14 1wmiA1 LYS 81 HB2 -0.00 0.00 0.19 -0.04 1.87 2.01 1wmiA1 LYS 81 HB3 -0.03 0.09 -0.19 -0.04 1.79 1.62 1wmiA1 LYS 81 HG2 0.03 -0.09 -0.10 -0.04 1.46 1.26 1wmiA1 LYS 81 HG3 0.04 0.04 -0.32 -0.04 1.46 1.18 1wmiA1 LYS 81 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1wmiA1 LYS 81 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1wmiA1 LYS 81 HE2 0.02 0.22 -0.03 -0.04 2.99 3.16 1wmiA1 LYS 81 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 1wmiA1 LEU 82 H 0.03 0.15 0.21 -0.55 8.37 8.21 1wmiA1 LEU 82 HA 0.15 0.34 1.11 -0.75 4.35 5.19 1wmiA1 LEU 82 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 1wmiA1 LEU 82 HB3 0.06 0.06 0.07 -0.04 1.64 1.80 1wmiA1 LEU 82 HG 0.02 -0.12 -0.08 -0.04 1.64 1.42 1wmiA1 LEU 82 HD13 -0.18 0.01 -0.13 -0.04 0.93 0.59 1wmiA1 LEU 82 HD23 0.21 0.03 -0.18 -0.04 0.89 0.91 1wmiA1 LYS 83 H 0.15 0.59 0.41 -0.55 8.42 9.02 1wmiA1 LYS 83 HA 0.05 0.11 0.73 -0.75 4.32 4.46 1wmiA1 LYS 83 HB2 0.07 -0.00 -0.02 -0.04 1.87 1.87 1wmiA1 LYS 83 HB3 0.05 0.02 0.06 -0.04 1.79 1.87 1wmiA1 LYS 83 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1wmiA1 LYS 83 HG3 0.05 -0.06 -0.63 -0.04 1.46 0.78 1wmiA1 LYS 83 HD2 0.03 -0.04 -0.13 -0.04 1.69 1.51 1wmiA1 LYS 83 HD3 0.04 0.02 -0.12 -0.04 1.68 1.57 1wmiA1 LYS 83 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1wmiA1 LYS 83 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1wmiA1 PRO 84 HA 0.08 0.15 0.47 -0.51 4.44 4.63 1wmiA1 PRO 84 HB2 0.03 -0.15 0.04 -0.04 2.28 2.17 1wmiA1 PRO 84 HB3 0.03 0.05 0.16 -0.04 2.02 2.23 1wmiA1 PRO 84 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1wmiA1 PRO 84 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1wmiA1 PRO 84 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 1wmiA1 PRO 84 HD3 0.03 0.17 0.23 -0.04 3.65 4.03 1wmiA1 ARG 85 H 0.06 0.14 0.16 -0.55 8.46 8.27 1wmiA1 ARG 85 HA 0.06 0.11 0.13 -0.75 4.34 3.88 1wmiA1 ARG 85 HB2 0.05 -0.06 0.13 -0.04 1.90 1.99 1wmiA1 ARG 85 HB3 0.03 0.07 -0.14 -0.04 1.80 1.71 1wmiA1 ARG 85 HG2 0.03 -0.05 -0.02 -0.04 1.67 1.60 1wmiA1 ARG 85 HG3 0.03 0.08 0.04 -0.04 1.67 1.78 1wmiA1 ARG 85 HD2 0.06 0.13 0.04 -0.04 3.22 3.40 1wmiA1 ARG 85 HD3 0.08 0.26 0.17 -0.04 3.22 3.70 1wmiA1 GLY 86 H 0.03 -0.12 -0.62 -0.55 8.43 7.18 1wmiA1 GLY 86 HA2 0.02 -0.05 0.22 -0.51 4.01 3.69 1wmiA1 GLY 86 HA3 0.02 0.25 0.68 -0.51 4.01 4.46 1wmiA1 ARG 87 H 0.02 0.00 0.04 -0.55 8.46 7.97 1wmiA1 ARG 87 HA 0.02 0.04 0.23 -0.75 4.34 3.88 1wmiA1 ARG 87 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1wmiA1 ARG 87 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 1wmiA1 ARG 87 HG2 0.02 0.00 0.16 -0.04 1.67 1.80 1wmiA1 ARG 87 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 1wmiA1 ARG 87 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 1wmiA1 ARG 87 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1wmiA1 ALA 88 H 0.01 1.49 -0.08 -0.55 8.40 9.28 1wmiA1 ALA 88 HA 0.01 0.05 0.23 -0.75 4.34 3.88 1wmiA1 ALA 88 HB3 0.01 0.05 -0.10 -0.04 1.41 1.33