============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 18 0.840 -15.825 18.124 -19.327 -99.200 -91.000 TRP 22 1.040 0.150 19.461 -17.749 -99.200 -91.000 TRP6 22 1.020 -1.469 18.971 -19.389 -99.200 -91.000 TYR 29 0.840 17.689 19.073 -10.700 -99.200 -91.000 HIS 31 0.900 17.253 29.134 -18.275 -99.200 -91.000 HIS 34 0.900 11.267 19.663 -16.860 -99.200 -91.000 PHE 36 1.000 4.424 19.300 -18.875 -99.200 -91.000 TYR 40 0.840 -7.110 13.734 -25.557 -99.200 -91.000 TRP 47 1.040 -5.909 3.667 -20.926 -99.200 -91.000 TRP6 47 1.020 -5.775 5.977 -20.472 -99.200 -91.000 HIS 59 0.900 2.808 23.699 -15.362 -99.200 -91.000 TYR 72 0.840 -12.830 11.388 -23.681 -99.200 -91.000 TRP 73 1.040 -11.634 6.202 -17.390 -99.200 -91.000 TRP6 73 1.020 -11.226 5.221 -15.285 -99.200 -91.000 TYR 85 0.840 15.154 13.790 -20.815 -99.200 -91.000 TRP 89 1.040 9.511 10.226 -22.502 -99.200 -91.000 TRP6 89 1.020 7.853 11.902 -22.468 -99.200 -91.000 TRP 92 1.040 2.158 6.665 -19.331 -99.200 -91.000 TRP6 92 1.020 1.048 8.345 -20.562 -99.200 -91.000 TRP 98 1.040 -13.150 14.264 -18.332 -99.200 -91.000 TRP6 98 1.020 -10.963 13.755 -19.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8pA12 MET 1 HA 0.02 -0.04 0.23 -0.75 4.52 3.98 1c8pA12 MET 1 HB2 0.02 -0.07 0.02 -0.04 2.15 2.08 1c8pA12 MET 1 HB3 0.02 0.04 0.02 -0.04 2.03 2.07 1c8pA12 MET 1 HG2 0.02 -0.01 0.06 -0.04 2.63 2.66 1c8pA12 MET 1 HG3 0.02 -0.04 0.04 -0.04 2.56 2.54 1c8pA12 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 1c8pA12 ILE 2 H 0.03 0.08 0.08 -0.55 8.25 7.89 1c8pA12 ILE 2 HA 0.03 -0.08 0.40 -0.75 4.18 3.78 1c8pA12 ILE 2 HB 0.04 -0.04 -0.03 -0.04 1.89 1.82 1c8pA12 ILE 2 HG12 0.05 -0.19 0.16 -0.04 1.49 1.47 1c8pA12 ILE 2 HG13 0.05 -0.07 0.17 -0.04 1.21 1.31 1c8pA12 ILE 2 HG23 0.04 0.03 -0.18 -0.04 0.93 0.78 1c8pA12 ILE 2 HD13 0.06 -0.02 -0.01 -0.04 0.88 0.87 1c8pA12 GLN 3 H 0.04 0.03 0.21 -0.55 8.47 8.20 1c8pA12 GLN 3 HA 0.03 0.21 0.83 -0.75 4.36 4.68 1c8pA12 GLN 3 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 1c8pA12 GLN 3 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 1c8pA12 GLN 3 HG2 0.05 -0.03 0.23 -0.04 2.40 2.60 1c8pA12 GLN 3 HG3 0.05 0.01 -0.07 -0.04 2.39 2.33 1c8pA12 GLN 3 HE21 0.03 -0.06 0.07 -0.04 6.97 6.97 1c8pA12 GLN 3 HE22 0.03 -0.02 0.07 -0.04 7.69 7.73 1c8pA12 MET 4 H 0.05 -0.01 0.15 -0.55 8.47 8.11 1c8pA12 MET 4 HA 0.05 0.28 0.86 -0.75 4.52 4.95 1c8pA12 MET 4 HB2 0.05 0.07 0.06 -0.04 2.15 2.29 1c8pA12 MET 4 HB3 0.05 -0.13 0.05 -0.04 2.03 1.97 1c8pA12 MET 4 HG2 0.04 0.09 -0.08 -0.04 2.63 2.64 1c8pA12 MET 4 HG3 0.02 -0.05 -0.05 -0.04 2.56 2.44 1c8pA12 MET 4 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.06 1c8pA12 ALA 5 H 0.05 0.11 0.02 -0.55 8.40 8.03 1c8pA12 ALA 5 HA 0.06 0.17 0.61 -0.75 4.34 4.43 1c8pA12 ALA 5 HB3 0.05 0.05 -0.02 -0.04 1.41 1.44 1c8pA12 PRO 6 HA 0.10 -0.11 0.37 -0.51 4.44 4.30 1c8pA12 PRO 6 HB2 0.13 0.07 0.04 -0.04 2.28 2.48 1c8pA12 PRO 6 HB3 0.14 -0.01 0.00 -0.04 2.02 2.11 1c8pA12 PRO 6 HG2 0.13 0.36 -0.09 -0.04 2.03 2.39 1c8pA12 PRO 6 HG3 0.11 -0.28 -0.33 -0.04 2.03 1.50 1c8pA12 PRO 6 HD2 0.08 0.18 0.13 -0.04 3.68 4.03 1c8pA12 PRO 6 HD3 0.08 0.08 -0.05 -0.04 3.65 3.72 1c8pA12 PRO 7 HA 0.11 0.17 0.46 -0.51 4.44 4.67 1c8pA12 PRO 7 HB2 0.22 -0.16 -0.02 -0.04 2.28 2.28 1c8pA12 PRO 7 HB3 0.23 -0.00 -0.27 -0.04 2.02 1.94 1c8pA12 PRO 7 HG2 0.23 -0.01 -0.19 -0.04 2.03 2.02 1c8pA12 PRO 7 HG3 0.33 0.06 -0.15 -0.04 2.03 2.23 1c8pA12 PRO 7 HD2 0.15 0.08 0.12 -0.04 3.68 3.99 1c8pA12 PRO 7 HD3 0.17 0.07 0.12 -0.04 3.65 3.98 1c8pA12 SER 8 H 0.10 0.24 0.23 -0.55 8.46 8.48 1c8pA12 SER 8 HA 0.09 0.18 0.90 -0.75 4.49 4.92 1c8pA12 SER 8 HB2 0.02 -0.05 0.26 -0.04 3.95 4.13 1c8pA12 SER 8 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 1c8pA12 LEU 9 H 0.15 0.22 0.04 -0.55 8.37 8.23 1c8pA12 LEU 9 HA 0.24 0.08 0.36 -0.75 4.35 4.27 1c8pA12 LEU 9 HB2 0.25 -0.06 -0.07 -0.04 1.64 1.72 1c8pA12 LEU 9 HB3 0.20 0.13 -0.03 -0.04 1.64 1.90 1c8pA12 LEU 9 HG 0.23 0.00 -0.29 -0.04 1.64 1.54 1c8pA12 LEU 9 HD13 0.50 -0.05 -0.23 -0.04 0.93 1.11 1c8pA12 LEU 9 HD23 0.31 0.01 -0.26 -0.04 0.89 0.91 1c8pA12 ASN 10 H 0.09 0.03 0.06 -0.55 8.53 8.16 1c8pA12 ASN 10 HA 0.04 0.06 0.57 -0.75 4.76 4.68 1c8pA12 ASN 10 HB2 0.01 0.08 0.05 -0.04 2.88 2.98 1c8pA12 ASN 10 HB3 -0.00 0.14 -0.13 -0.04 2.79 2.76 1c8pA12 ASN 10 HD21 -0.04 -0.00 -0.14 -0.04 7.03 6.81 1c8pA12 ASN 10 HD22 -0.02 -0.04 0.00 -0.04 7.74 7.65 1c8pA12 VAL 11 H -0.03 0.16 0.11 -0.55 8.24 7.93 1c8pA12 VAL 11 HA -0.25 0.29 0.82 -0.75 4.13 4.24 1c8pA12 VAL 11 HB -0.19 0.01 0.08 -0.04 2.12 1.97 1c8pA12 VAL 11 HG13 -0.74 -0.00 -0.13 -0.04 0.97 0.06 1c8pA12 VAL 11 HG23 -0.67 -0.01 -0.14 -0.04 0.95 0.09 1c8pA12 THR 12 H -0.21 0.72 0.41 -0.55 8.28 8.65 1c8pA12 THR 12 HA -0.12 0.09 0.94 -0.75 4.39 4.55 1c8pA12 THR 12 HB -0.11 0.02 0.05 -0.04 4.32 4.25 1c8pA12 THR 12 HG23 -0.11 0.04 -0.28 -0.04 1.22 0.82 1c8pA12 LYS 13 H -0.16 0.11 0.15 -0.55 8.42 7.97 1c8pA12 LYS 13 HA -0.42 0.31 0.66 -0.75 4.32 4.12 1c8pA12 LYS 13 HB2 -0.21 0.00 0.13 -0.04 1.87 1.75 1c8pA12 LYS 13 HB3 -0.25 -0.15 0.01 -0.04 1.79 1.36 1c8pA12 LYS 13 HG2 -1.31 0.13 -0.04 -0.04 1.46 0.20 1c8pA12 LYS 13 HG3 -0.46 -0.01 -0.01 -0.04 1.46 0.94 1c8pA12 LYS 13 HD2 -0.33 -0.34 -0.03 -0.04 1.69 0.95 1c8pA12 LYS 13 HD3 -0.75 0.35 -0.24 -0.04 1.68 1.00 1c8pA12 LYS 13 HE2 -0.13 0.05 -0.08 -0.04 2.99 2.79 1c8pA12 LYS 13 HE3 -0.15 0.02 -0.06 -0.04 2.99 2.77 1c8pA12 ASP 14 H -0.26 0.19 0.10 -0.55 8.40 7.88 1c8pA12 ASP 14 HA -0.12 0.19 0.63 -0.75 4.63 4.58 1c8pA12 ASP 14 HB2 -0.10 0.00 0.18 -0.04 2.71 2.75 1c8pA12 ASP 14 HB3 -0.12 0.12 -0.10 -0.04 2.70 2.57 1c8pA12 GLY 15 H -0.15 0.14 0.02 -0.55 8.43 7.89 1c8pA12 GLY 15 HA2 -0.08 0.04 0.33 -0.51 4.01 3.80 1c8pA12 GLY 15 HA3 -0.07 0.25 0.87 -0.51 4.01 4.55 1c8pA12 ASP 16 H -0.19 -0.05 -0.15 -0.55 8.40 7.47 1c8pA12 ASP 16 HA -0.10 0.05 0.35 -0.75 4.63 4.17 1c8pA12 ASP 16 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.65 1c8pA12 ASP 16 HB3 -0.03 0.25 0.32 -0.04 2.70 3.19 1c8pA12 SER 17 H -0.11 0.10 -0.01 -0.55 8.46 7.89 1c8pA12 SER 17 HA 0.04 0.17 0.45 -0.75 4.49 4.40 1c8pA12 SER 17 HB2 -0.08 -0.04 0.04 -0.04 3.95 3.83 1c8pA12 SER 17 HB3 -0.05 0.11 0.01 -0.04 3.93 3.96 1c8pA12 TYR 18 H 0.09 0.28 0.16 -0.55 8.29 8.28 1c8pA12 TYR 18 HA -0.21 0.23 0.84 -0.75 4.56 4.66 1c8pA12 TYR 18 HB2 -0.25 0.00 -0.03 -0.04 3.06 2.75 1c8pA12 TYR 18 HB3 -0.63 -0.06 -0.05 -0.04 2.98 2.20 1c8pA12 TYR 18 HD2 -0.23 -0.08 -0.12 -0.04 7.15 6.68 1c8pA12 TYR 18 HE2 0.06 0.03 0.01 -0.04 6.85 6.91 1c8pA12 SER 19 H -0.23 0.29 0.18 -0.55 8.46 8.16 1c8pA12 SER 19 HA -0.19 -0.10 0.58 -0.75 4.49 4.03 1c8pA12 SER 19 HB2 -0.20 0.12 0.12 -0.04 3.95 3.95 1c8pA12 SER 19 HB3 -0.15 0.06 -0.09 -0.04 3.93 3.70 1c8pA12 LEU 20 H -0.18 0.02 0.12 -0.55 8.37 7.79 1c8pA12 LEU 20 HA -0.14 0.24 0.79 -0.75 4.35 4.48 1c8pA12 LEU 20 HB2 0.48 0.02 -0.10 -0.04 1.64 2.00 1c8pA12 LEU 20 HB3 0.22 0.02 -0.11 -0.04 1.64 1.72 1c8pA12 LEU 20 HG 0.23 -0.09 0.00 -0.04 1.64 1.74 1c8pA12 LEU 20 HD13 0.43 0.01 -0.14 -0.04 0.93 1.19 1c8pA12 LEU 20 HD23 -0.26 0.01 -0.27 -0.04 0.89 0.34 1c8pA12 ARG 21 H -0.09 0.62 0.28 -0.55 8.46 8.72 1c8pA12 ARG 21 HA -0.46 0.27 1.07 -0.75 4.34 4.46 1c8pA12 ARG 21 HB2 -0.18 -0.02 0.02 -0.04 1.90 1.67 1c8pA12 ARG 21 HB3 -0.11 0.00 0.26 -0.04 1.80 1.90 1c8pA12 ARG 21 HG2 -0.14 -0.03 -0.04 -0.04 1.67 1.42 1c8pA12 ARG 21 HG3 -0.24 0.08 -0.07 -0.04 1.67 1.39 1c8pA12 ARG 21 HD2 -0.19 -0.01 -0.07 -0.04 3.22 2.91 1c8pA12 ARG 21 HD3 -0.14 -0.01 -0.05 -0.04 3.22 2.98 1c8pA12 TRP 22 H -0.85 0.75 0.20 -0.55 7.97 7.53 1c8pA12 TRP 22 HA -0.05 0.42 0.76 -0.75 4.62 4.99 1c8pA12 TRP 22 HB2 0.02 -0.05 -0.20 -0.04 3.23 2.96 1c8pA12 TRP 22 HB3 0.02 -0.11 -0.24 -0.04 3.23 2.86 1c8pA12 TRP 22 HD1 -0.41 -0.02 -0.11 -0.04 7.22 6.63 1c8pA12 TRP 22 HE1 -1.11 0.64 -0.03 -0.04 10.20 9.66 1c8pA12 TRP 22 HE3 0.02 -0.08 -0.29 -0.04 7.59 7.21 1c8pA12 TRP 22 HZ2 -0.08 0.01 -0.35 -0.04 7.44 6.99 1c8pA12 TRP 22 HZ3 0.03 -0.08 -0.13 -0.04 7.13 6.91 1c8pA12 TRP 22 HH2 0.03 -0.04 -0.25 -0.04 7.19 6.88 1c8pA12 GLU 23 H 0.03 0.15 0.21 -0.55 8.60 8.44 1c8pA12 GLU 23 HA -0.98 0.18 0.97 -0.75 4.29 3.70 1c8pA12 GLU 23 HB2 -0.25 0.04 -0.08 -0.04 2.09 1.76 1c8pA12 GLU 23 HB3 -0.17 0.01 -0.03 -0.04 1.99 1.77 1c8pA12 GLU 23 HG2 -0.25 0.08 0.02 -0.04 2.34 2.14 1c8pA12 GLU 23 HG3 -1.24 -0.00 0.11 -0.04 2.34 1.16 1c8pA12 THR 24 H -0.05 0.18 0.15 -0.55 8.28 8.02 1c8pA12 THR 24 HA 0.07 0.20 0.88 -0.75 4.39 4.79 1c8pA12 THR 24 HB 0.01 -0.13 0.04 -0.04 4.32 4.19 1c8pA12 THR 24 HG23 0.21 0.03 -0.08 -0.04 1.22 1.34 1c8pA12 MET 25 H 0.01 0.08 0.14 -0.55 8.47 8.16 1c8pA12 MET 25 HA -0.01 0.01 0.33 -0.75 4.52 4.09 1c8pA12 MET 25 HB2 -0.01 0.01 0.19 -0.04 2.15 2.29 1c8pA12 MET 25 HB3 -0.01 0.26 0.11 -0.04 2.03 2.35 1c8pA12 MET 25 HG2 -0.00 0.03 -0.20 -0.04 2.63 2.42 1c8pA12 MET 25 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.46 1c8pA12 MET 25 HE3 -0.04 -0.01 -0.15 -0.04 2.10 1.85 1c8pA12 LYS 26 H -0.02 -0.01 0.13 -0.55 8.42 7.97 1c8pA12 LYS 26 HA -0.03 0.30 0.84 -0.75 4.32 4.68 1c8pA12 LYS 26 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 1c8pA12 LYS 26 HB3 0.01 0.06 0.20 -0.04 1.79 2.03 1c8pA12 LYS 26 HG2 0.02 0.05 -0.01 -0.04 1.46 1.49 1c8pA12 LYS 26 HG3 0.00 0.12 -0.07 -0.04 1.46 1.46 1c8pA12 LYS 26 HD2 0.02 0.05 -0.10 -0.04 1.69 1.63 1c8pA12 LYS 26 HD3 0.02 -0.23 -0.23 -0.04 1.68 1.19 1c8pA12 LYS 26 HE2 0.04 -0.05 0.03 -0.04 2.99 2.96 1c8pA12 LYS 26 HE3 0.05 0.11 -0.11 -0.04 2.99 2.99 1c8pA12 MET 27 H -0.07 -0.00 -0.19 -0.55 8.47 7.66 1c8pA12 MET 27 HA -0.22 0.29 0.75 -0.75 4.52 4.59 1c8pA12 MET 27 HB2 -0.02 -0.12 0.07 -0.04 2.15 2.04 1c8pA12 MET 27 HB3 0.16 -0.09 0.05 -0.04 2.03 2.12 1c8pA12 MET 27 HG2 0.29 -0.02 -0.03 -0.04 2.63 2.82 1c8pA12 MET 27 HG3 0.17 0.19 0.07 -0.04 2.56 2.95 1c8pA12 MET 27 HE3 -0.17 -0.02 -0.06 -0.04 2.10 1.81 1c8pA12 ARG 28 H -0.04 0.07 0.07 -0.55 8.46 8.01 1c8pA12 ARG 28 HA 0.00 0.02 0.24 -0.75 4.34 3.85 1c8pA12 ARG 28 HB2 -0.10 0.17 0.07 -0.04 1.90 2.00 1c8pA12 ARG 28 HB3 -0.03 0.02 0.09 -0.04 1.80 1.84 1c8pA12 ARG 28 HG2 -0.04 -0.02 -0.11 -0.04 1.67 1.46 1c8pA12 ARG 28 HG3 -0.09 -0.23 -0.74 -0.04 1.67 0.57 1c8pA12 ARG 28 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1c8pA12 ARG 28 HD3 -0.05 0.09 -0.15 -0.04 3.22 3.07 1c8pA12 TYR 29 H 0.06 -0.13 -0.60 -0.55 8.29 7.08 1c8pA12 TYR 29 HA -0.00 0.17 0.41 -0.75 4.56 4.38 1c8pA12 TYR 29 HB2 0.01 -0.12 0.09 -0.04 3.06 3.00 1c8pA12 TYR 29 HB3 -0.02 0.03 0.00 -0.04 2.98 2.95 1c8pA12 TYR 29 HD2 -0.00 -0.05 0.00 -0.04 7.15 7.06 1c8pA12 TYR 29 HE2 -0.00 0.01 0.02 -0.04 6.85 6.84 1c8pA12 GLU 30 H 0.17 0.07 0.02 -0.55 8.60 8.32 1c8pA12 GLU 30 HA 0.02 0.24 0.55 -0.75 4.29 4.35 1c8pA12 GLU 30 HB2 -0.02 0.03 -0.10 -0.04 2.09 1.96 1c8pA12 GLU 30 HB3 -0.14 -0.06 0.13 -0.04 1.99 1.88 1c8pA12 GLU 30 HG2 0.00 0.24 -0.18 -0.04 2.34 2.36 1c8pA12 GLU 30 HG3 0.07 -0.14 -0.57 -0.04 2.34 1.65 1c8pA12 HIS 31 H -0.14 0.20 0.06 -0.55 8.41 7.98 1c8pA12 HIS 31 HA 0.02 0.04 0.42 -0.75 4.63 4.36 1c8pA12 HIS 31 HB2 -0.01 0.03 0.20 -0.04 3.26 3.45 1c8pA12 HIS 31 HB3 -0.00 0.03 0.10 -0.04 3.20 3.29 1c8pA12 HIS 31 HD2 0.02 -0.02 -0.12 -0.04 6.97 6.81 1c8pA12 HIS 31 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1c8pA12 ILE 32 H 0.11 0.47 0.40 -0.55 8.25 8.68 1c8pA12 ILE 32 HA -0.09 0.18 0.62 -0.75 4.18 4.13 1c8pA12 ILE 32 HB -0.04 -0.00 -0.04 -0.04 1.89 1.77 1c8pA12 ILE 32 HG12 -0.09 0.06 -0.17 -0.04 1.49 1.25 1c8pA12 ILE 32 HG13 0.07 0.19 -0.10 -0.04 1.21 1.33 1c8pA12 ILE 32 HG23 -0.68 0.01 -0.34 -0.04 0.93 -0.12 1c8pA12 ILE 32 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1c8pA12 ASP 33 H 0.08 0.03 -0.02 -0.55 8.40 7.95 1c8pA12 ASP 33 HA 0.04 -0.02 0.35 -0.75 4.63 4.25 1c8pA12 ASP 33 HB2 -0.03 -0.02 -0.38 -0.04 2.71 2.25 1c8pA12 ASP 33 HB3 -0.06 0.10 0.35 -0.04 2.70 3.05 1c8pA12 HIS 34 H -0.23 0.48 -0.52 -0.55 8.41 7.59 1c8pA12 HIS 34 HA -0.32 -0.23 0.36 -0.75 4.63 3.68 1c8pA12 HIS 34 HB2 -0.11 0.16 -0.27 -0.04 3.26 3.01 1c8pA12 HIS 34 HB3 -0.43 0.12 0.18 -0.04 3.20 3.03 1c8pA12 HIS 34 HD2 -0.28 0.19 -0.18 -0.04 6.97 6.66 1c8pA12 HIS 34 HE1 -0.02 -0.08 -0.04 -0.04 7.75 7.57 1c8pA12 THR 35 H -0.42 0.41 0.29 -0.55 8.28 8.01 1c8pA12 THR 35 HA -0.07 0.42 1.11 -0.75 4.39 5.10 1c8pA12 THR 35 HB -0.17 -0.12 0.06 -0.04 4.32 4.05 1c8pA12 THR 35 HG23 0.10 0.05 0.03 -0.04 1.22 1.36 1c8pA12 PHE 36 H 0.15 0.17 0.27 -0.55 8.34 8.37 1c8pA12 PHE 36 HA -0.00 0.25 0.82 -0.75 4.62 4.93 1c8pA12 PHE 36 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 1c8pA12 PHE 36 HB3 -0.52 -0.11 -0.06 -0.04 3.06 2.33 1c8pA12 PHE 36 HD2 -0.09 -0.13 -0.29 -0.04 7.28 6.73 1c8pA12 PHE 36 HE2 0.13 -0.10 -0.09 -0.04 7.38 7.27 1c8pA12 PHE 36 HZ 0.23 -0.13 -0.06 -0.04 7.32 7.32 1c8pA12 GLU 37 H 0.17 0.49 0.31 -0.55 8.60 9.02 1c8pA12 GLU 37 HA 0.07 0.25 0.93 -0.75 4.29 4.79 1c8pA12 GLU 37 HB2 -0.41 -0.07 0.20 -0.04 2.09 1.78 1c8pA12 GLU 37 HB3 -0.47 -0.02 0.17 -0.04 1.99 1.63 1c8pA12 GLU 37 HG2 -0.20 0.07 -0.03 -0.04 2.34 2.14 1c8pA12 GLU 37 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 1c8pA12 ILE 38 H 0.11 0.67 0.35 -0.55 8.25 8.83 1c8pA12 ILE 38 HA 0.17 0.17 0.83 -0.75 4.18 4.60 1c8pA12 ILE 38 HB 0.25 -0.01 0.16 -0.04 1.89 2.25 1c8pA12 ILE 38 HG12 0.13 -0.04 -0.14 -0.04 1.49 1.40 1c8pA12 ILE 38 HG13 -0.56 -0.01 -0.13 -0.04 1.21 0.46 1c8pA12 ILE 38 HG23 0.46 -0.02 -0.11 -0.04 0.93 1.21 1c8pA12 ILE 38 HD13 -0.30 0.01 -0.34 -0.04 0.88 0.21 1c8pA12 GLN 39 H 0.44 0.50 0.35 -0.55 8.47 9.21 1c8pA12 GLN 39 HA 0.23 0.41 0.90 -0.75 4.36 5.15 1c8pA12 GLN 39 HB2 0.47 0.00 -0.24 -0.04 2.15 2.34 1c8pA12 GLN 39 HB3 0.12 -0.07 0.09 -0.04 2.02 2.13 1c8pA12 GLN 39 HG2 0.38 -0.05 -0.24 -0.04 2.40 2.45 1c8pA12 GLN 39 HG3 0.16 0.09 -0.19 -0.04 2.39 2.41 1c8pA12 GLN 39 HE21 0.25 0.01 -0.14 -0.04 6.97 7.05 1c8pA12 GLN 39 HE22 0.11 -0.04 -0.12 -0.04 7.69 7.60 1c8pA12 TYR 40 H -0.17 0.49 0.20 -0.55 8.29 8.26 1c8pA12 TYR 40 HA 0.39 0.16 1.07 -0.75 4.56 5.43 1c8pA12 TYR 40 HB2 0.55 0.09 -0.06 -0.04 3.06 3.60 1c8pA12 TYR 40 HB3 0.55 -0.07 -0.06 -0.04 2.98 3.35 1c8pA12 TYR 40 HD2 0.34 -0.03 -0.09 -0.04 7.15 7.32 1c8pA12 TYR 40 HE2 0.18 0.03 -0.08 -0.04 6.85 6.93 1c8pA12 ARG 41 H -0.22 0.87 0.28 -0.55 8.46 8.84 1c8pA12 ARG 41 HA -0.31 0.16 0.78 -0.75 4.34 4.22 1c8pA12 ARG 41 HB2 -0.73 -0.06 -0.20 -0.04 1.90 0.86 1c8pA12 ARG 41 HB3 -0.77 0.01 -0.00 -0.04 1.80 1.00 1c8pA12 ARG 41 HG2 -4.26 0.09 -0.01 -0.04 1.67 -2.54 1c8pA12 ARG 41 HG3 -1.11 -0.14 -0.26 -0.04 1.67 0.12 1c8pA12 ARG 41 HD2 -1.08 -0.01 -0.26 -0.04 3.22 1.83 1c8pA12 ARG 41 HD3 -3.07 -0.07 -0.07 -0.04 3.22 -0.03 1c8pA12 LYS 42 H -0.59 0.22 -0.01 -0.55 8.42 7.48 1c8pA12 LYS 42 HA -0.62 0.21 1.08 -0.75 4.32 4.24 1c8pA12 LYS 42 HB2 -0.44 -0.25 0.03 -0.04 1.87 1.17 1c8pA12 LYS 42 HB3 -0.64 0.13 0.08 -0.04 1.79 1.32 1c8pA12 LYS 42 HG2 -1.11 0.05 -0.17 -0.04 1.46 0.20 1c8pA12 LYS 42 HG3 -1.89 0.22 -0.80 -0.04 1.46 -1.06 1c8pA12 LYS 42 HD2 -0.41 -0.15 -0.17 -0.04 1.69 0.92 1c8pA12 LYS 42 HD3 -0.31 -0.06 -0.08 -0.04 1.68 1.19 1c8pA12 LYS 42 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 1c8pA12 LYS 42 HE3 0.04 0.11 -0.09 -0.04 2.99 3.01 1c8pA12 ASP 43 H -0.16 0.91 0.26 -0.55 8.40 8.87 1c8pA12 ASP 43 HA -0.43 0.08 0.34 -0.75 4.63 3.86 1c8pA12 ASP 43 HB2 0.28 -0.03 0.07 -0.04 2.71 2.99 1c8pA12 ASP 43 HB3 -0.02 -0.12 0.18 -0.04 2.70 2.70 1c8pA12 THR 44 H -0.24 -0.07 -0.51 -0.55 8.28 6.91 1c8pA12 THR 44 HA -0.13 0.15 0.69 -0.75 4.39 4.34 1c8pA12 THR 44 HB -0.11 -0.03 0.05 -0.04 4.32 4.19 1c8pA12 THR 44 HG23 -0.16 -0.02 -0.06 -0.04 1.22 0.93 1c8pA12 ALA 45 H -0.27 -0.09 -0.11 -0.55 8.40 7.38 1c8pA12 ALA 45 HA -0.15 0.19 0.73 -0.75 4.34 4.36 1c8pA12 ALA 45 HB3 -0.19 0.01 0.10 -0.04 1.41 1.28 1c8pA12 THR 46 H -0.16 0.13 0.19 -0.55 8.28 7.88 1c8pA12 THR 46 HA -0.27 0.33 0.95 -0.75 4.39 4.64 1c8pA12 THR 46 HB -0.06 -0.08 0.12 -0.04 4.32 4.27 1c8pA12 THR 46 HG23 -0.10 0.05 -0.11 -0.04 1.22 1.02 1c8pA12 TRP 47 H -0.06 0.26 0.15 -0.55 7.97 7.76 1c8pA12 TRP 47 HA -0.14 0.06 0.35 -0.75 4.62 4.14 1c8pA12 TRP 47 HB2 -0.15 -0.01 0.10 -0.04 3.23 3.13 1c8pA12 TRP 47 HB3 -0.17 0.07 -0.04 -0.04 3.23 3.05 1c8pA12 TRP 47 HD1 -0.20 0.01 0.02 -0.04 7.22 7.01 1c8pA12 TRP 47 HE1 -0.23 0.03 -0.05 -0.04 10.20 9.91 1c8pA12 TRP 47 HE3 -0.16 -0.03 -0.07 -0.04 7.59 7.29 1c8pA12 TRP 47 HZ2 0.10 -0.02 -0.14 -0.04 7.44 7.34 1c8pA12 TRP 47 HZ3 -0.02 0.13 -0.11 -0.04 7.13 7.08 1c8pA12 TRP 47 HH2 0.10 -0.02 -0.67 -0.04 7.19 6.57 1c8pA12 LYS 48 H 0.06 0.01 -0.35 -0.55 8.42 7.59 1c8pA12 LYS 48 HA 0.04 0.11 0.36 -0.75 4.32 4.08 1c8pA12 LYS 48 HB2 -0.01 -0.00 -0.04 -0.04 1.87 1.78 1c8pA12 LYS 48 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 1c8pA12 LYS 48 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 1c8pA12 LYS 48 HG3 0.02 -0.10 0.03 -0.04 1.46 1.36 1c8pA12 LYS 48 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1c8pA12 LYS 48 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.66 1c8pA12 LYS 48 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1c8pA12 LYS 48 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1c8pA12 ASP 49 H -0.05 0.16 -0.30 -0.55 8.40 7.67 1c8pA12 ASP 49 HA -0.03 0.11 0.56 -0.75 4.63 4.52 1c8pA12 ASP 49 HB2 -0.08 -0.19 0.17 -0.04 2.71 2.57 1c8pA12 ASP 49 HB3 -0.10 -0.00 -0.00 -0.04 2.70 2.55 1c8pA12 SER 50 H -0.05 0.09 -0.34 -0.55 8.46 7.61 1c8pA12 SER 50 HA -0.13 0.06 0.34 -0.75 4.49 4.00 1c8pA12 SER 50 HB2 -0.01 -0.10 -0.63 -0.04 3.95 3.17 1c8pA12 SER 50 HB3 -0.02 -0.17 -0.01 -0.04 3.93 3.69 1c8pA12 LYS 51 H -0.48 0.29 0.24 -0.55 8.42 7.91 1c8pA12 LYS 51 HA -0.11 0.21 0.86 -0.75 4.32 4.52 1c8pA12 LYS 51 HB2 -0.68 0.03 0.19 -0.04 1.87 1.37 1c8pA12 LYS 51 HB3 -0.16 -0.05 -0.05 -0.04 1.79 1.49 1c8pA12 LYS 51 HG2 -0.02 0.11 0.04 -0.04 1.46 1.55 1c8pA12 LYS 51 HG3 0.05 0.05 0.05 -0.04 1.46 1.56 1c8pA12 LYS 51 HD2 0.20 -0.07 0.02 -0.04 1.69 1.80 1c8pA12 LYS 51 HD3 0.09 0.00 0.03 -0.04 1.68 1.76 1c8pA12 LYS 51 HE2 0.08 -0.02 0.03 -0.04 2.99 3.04 1c8pA12 LYS 51 HE3 0.06 0.05 0.03 -0.04 2.99 3.09 1c8pA12 THR 52 H 0.00 0.19 0.16 -0.55 8.28 8.08 1c8pA12 THR 52 HA 0.12 0.41 1.07 -0.75 4.39 5.24 1c8pA12 THR 52 HB 0.06 -0.04 0.17 -0.04 4.32 4.47 1c8pA12 THR 52 HG23 0.08 -0.01 -0.13 -0.04 1.22 1.13 1c8pA12 GLU 53 H 0.29 0.57 0.26 -0.55 8.60 9.17 1c8pA12 GLU 53 HA 0.21 0.15 0.84 -0.75 4.29 4.73 1c8pA12 GLU 53 HB2 0.43 -0.02 0.06 -0.04 2.09 2.51 1c8pA12 GLU 53 HB3 0.27 -0.00 -0.09 -0.04 1.99 2.12 1c8pA12 GLU 53 HG2 0.31 0.06 -0.08 -0.04 2.34 2.59 1c8pA12 GLU 53 HG3 0.29 -0.05 -0.07 -0.04 2.34 2.47 1c8pA12 THR 54 H 0.16 0.18 0.19 -0.55 8.28 8.26 1c8pA12 THR 54 HA 0.16 0.20 1.04 -0.75 4.39 5.03 1c8pA12 THR 54 HB 0.12 -0.02 0.00 -0.04 4.32 4.39 1c8pA12 THR 54 HG23 0.11 0.01 -0.05 -0.04 1.22 1.25 1c8pA12 LEU 55 H 0.22 0.57 0.29 -0.55 8.37 8.90 1c8pA12 LEU 55 HA 0.22 0.12 0.92 -0.75 4.35 4.85 1c8pA12 LEU 55 HB2 0.36 0.06 0.05 -0.04 1.64 2.06 1c8pA12 LEU 55 HB3 0.42 -0.02 -0.10 -0.04 1.64 1.89 1c8pA12 LEU 55 HG 0.26 0.10 -0.37 -0.04 1.64 1.59 1c8pA12 LEU 55 HD13 0.53 -0.02 -0.26 -0.04 0.93 1.14 1c8pA12 LEU 55 HD23 0.25 -0.00 -0.06 -0.04 0.89 1.04 1c8pA12 GLN 56 H 0.18 0.15 0.09 -0.55 8.47 8.34 1c8pA12 GLN 56 HA 0.13 0.04 0.74 -0.75 4.36 4.51 1c8pA12 GLN 56 HB2 0.10 -0.03 0.13 -0.04 2.15 2.31 1c8pA12 GLN 56 HB3 0.09 -0.08 0.18 -0.04 2.02 2.17 1c8pA12 GLN 56 HG2 0.04 -0.01 -0.00 -0.04 2.40 2.39 1c8pA12 GLN 56 HG3 0.04 0.26 0.05 -0.04 2.39 2.69 1c8pA12 GLN 56 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1c8pA12 GLN 56 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1c8pA12 ASN 57 H 0.14 0.03 0.04 -0.55 8.53 8.19 1c8pA12 ASN 57 HA 0.27 0.36 0.88 -0.75 4.76 5.52 1c8pA12 ASN 57 HB2 0.07 -0.04 0.05 -0.04 2.88 2.92 1c8pA12 ASN 57 HB3 0.04 -0.05 0.26 -0.04 2.79 2.99 1c8pA12 ASN 57 HD21 0.05 -0.05 0.10 -0.04 7.03 7.08 1c8pA12 ASN 57 HD22 0.05 -0.15 0.10 -0.04 7.74 7.70 1c8pA12 ALA 58 H 0.36 0.29 -0.34 -0.55 8.40 8.16 1c8pA12 ALA 58 HA -0.07 0.21 0.90 -0.75 4.34 4.62 1c8pA12 ALA 58 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.45 1c8pA12 HIS 59 H -0.21 0.15 0.18 -0.55 8.41 7.98 1c8pA12 HIS 59 HA -0.67 0.27 0.97 -0.75 4.63 4.45 1c8pA12 HIS 59 HB2 -0.26 -0.06 0.09 -0.04 3.26 2.99 1c8pA12 HIS 59 HB3 -0.40 0.01 0.14 -0.04 3.20 2.92 1c8pA12 HIS 59 HD2 -0.07 0.00 0.00 -0.04 6.97 6.86 1c8pA12 HIS 59 HE1 0.18 -0.08 0.04 -0.04 7.75 7.84 1c8pA12 SER 60 H -0.55 0.10 0.07 -0.55 8.46 7.53 1c8pA12 SER 60 HA -1.98 0.17 0.59 -0.75 4.49 2.52 1c8pA12 SER 60 HB2 -0.39 -0.08 -0.06 -0.04 3.95 3.38 1c8pA12 SER 60 HB3 -0.49 0.04 0.17 -0.04 3.93 3.61 1c8pA12 MET 61 H -0.40 0.11 0.22 -0.55 8.47 7.85 1c8pA12 MET 61 HA -0.03 0.25 0.84 -0.75 4.52 4.83 1c8pA12 MET 61 HB2 0.12 -0.02 0.11 -0.04 2.15 2.32 1c8pA12 MET 61 HB3 0.39 0.04 -0.16 -0.04 2.03 2.26 1c8pA12 MET 61 HG2 0.22 -0.05 -0.02 -0.04 2.63 2.74 1c8pA12 MET 61 HG3 -0.01 -0.04 -0.17 -0.04 2.56 2.29 1c8pA12 MET 61 HE3 -0.20 0.01 -0.18 -0.04 2.10 1.69 1c8pA12 ALA 62 H -0.00 0.15 0.01 -0.55 8.40 8.01 1c8pA12 ALA 62 HA -0.08 0.26 0.86 -0.75 4.34 4.62 1c8pA12 ALA 62 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 1c8pA12 LEU 63 H -0.12 0.09 -0.01 -0.55 8.37 7.78 1c8pA12 LEU 63 HA -0.25 -0.01 0.29 -0.75 4.35 3.63 1c8pA12 LEU 63 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 1c8pA12 LEU 63 HB3 -0.18 0.04 -0.10 -0.04 1.64 1.35 1c8pA12 LEU 63 HG -0.20 -0.12 -0.07 -0.04 1.64 1.21 1c8pA12 LEU 63 HD13 -0.43 -0.01 -0.25 -0.04 0.93 0.20 1c8pA12 LEU 63 HD23 -0.46 0.01 -0.10 -0.04 0.89 0.30 1c8pA12 PRO 64 HA 0.02 0.13 0.66 -0.51 4.44 4.73 1c8pA12 PRO 64 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 1c8pA12 PRO 64 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1c8pA12 PRO 64 HG2 0.10 -0.04 0.15 -0.04 2.03 2.21 1c8pA12 PRO 64 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 1c8pA12 PRO 64 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1c8pA12 PRO 64 HD3 -0.02 0.13 0.05 -0.04 3.65 3.77 1c8pA12 ALA 65 H 0.12 0.11 0.06 -0.55 8.40 8.15 1c8pA12 ALA 65 HA 0.10 0.18 0.65 -0.75 4.34 4.51 1c8pA12 ALA 65 HB3 0.17 -0.00 0.15 -0.04 1.41 1.70 1c8pA12 LEU 66 H 0.06 0.42 -0.08 -0.55 8.37 8.21 1c8pA12 LEU 66 HA 0.10 0.19 0.80 -0.75 4.35 4.69 1c8pA12 LEU 66 HB2 -0.06 0.08 -0.10 -0.04 1.64 1.52 1c8pA12 LEU 66 HB3 -0.46 -0.08 0.07 -0.04 1.64 1.14 1c8pA12 LEU 66 HG -0.08 0.11 -0.53 -0.04 1.64 1.09 1c8pA12 LEU 66 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.69 1c8pA12 LEU 66 HD23 -0.23 -0.03 -0.44 -0.04 0.89 0.15 1c8pA12 GLU 67 H 0.15 0.19 0.10 -0.55 8.60 8.49 1c8pA12 GLU 67 HA 0.09 0.19 0.72 -0.75 4.29 4.54 1c8pA12 GLU 67 HB2 0.16 -0.10 -0.09 -0.04 2.09 2.02 1c8pA12 GLU 67 HB3 0.07 0.09 0.00 -0.04 1.99 2.12 1c8pA12 GLU 67 HG2 0.10 0.20 -0.16 -0.04 2.34 2.44 1c8pA12 GLU 67 HG3 0.21 -0.11 -0.57 -0.04 2.34 1.83 1c8pA12 PRO 68 HA 0.07 0.25 0.54 -0.51 4.44 4.79 1c8pA12 PRO 68 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.24 1c8pA12 PRO 68 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 1c8pA12 PRO 68 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1c8pA12 PRO 68 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 1c8pA12 PRO 68 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1c8pA12 PRO 68 HD3 0.06 0.16 0.16 -0.04 3.65 3.98 1c8pA12 SER 69 H 0.05 0.85 0.18 -0.55 8.46 9.00 1c8pA12 SER 69 HA 0.03 -0.03 0.28 -0.75 4.49 4.01 1c8pA12 SER 69 HB2 0.01 0.03 0.25 -0.04 3.95 4.20 1c8pA12 SER 69 HB3 0.02 -0.08 0.09 -0.04 3.93 3.92 1c8pA12 THR 70 H 0.02 0.15 -0.19 -0.55 8.28 7.72 1c8pA12 THR 70 HA -0.03 0.12 0.77 -0.75 4.39 4.50 1c8pA12 THR 70 HB 0.06 0.07 -0.16 -0.04 4.32 4.25 1c8pA12 THR 70 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 1c8pA12 ARG 71 H -0.06 0.14 0.13 -0.55 8.46 8.11 1c8pA12 ARG 71 HA -0.18 0.25 0.72 -0.75 4.34 4.38 1c8pA12 ARG 71 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 1c8pA12 ARG 71 HB3 0.26 -0.05 -0.00 -0.04 1.80 1.97 1c8pA12 ARG 71 HG2 -0.13 0.09 -0.07 -0.04 1.67 1.52 1c8pA12 ARG 71 HG3 0.01 0.01 -0.05 -0.04 1.67 1.61 1c8pA12 ARG 71 HD2 -0.06 -0.03 -0.11 -0.04 3.22 2.98 1c8pA12 ARG 71 HD3 -0.06 0.03 -0.11 -0.04 3.22 3.04 1c8pA12 TYR 72 H -0.66 0.63 0.40 -0.55 8.29 8.10 1c8pA12 TYR 72 HA -0.42 0.21 1.17 -0.75 4.56 4.76 1c8pA12 TYR 72 HB2 -1.62 0.03 0.09 -0.04 3.06 1.53 1c8pA12 TYR 72 HB3 -2.49 -0.06 -0.06 -0.04 2.98 0.34 1c8pA12 TYR 72 HD2 -0.17 0.00 -0.20 -0.04 7.15 6.74 1c8pA12 TYR 72 HE2 0.13 0.02 -0.08 -0.04 6.85 6.88 1c8pA12 TRP 73 H -0.23 0.34 -0.16 -0.55 7.97 7.38 1c8pA12 TRP 73 HA -0.12 0.43 1.09 -0.75 4.62 5.26 1c8pA12 TRP 73 HB2 -0.79 -0.08 -0.03 -0.04 3.23 2.28 1c8pA12 TRP 73 HB3 0.05 0.06 -0.09 -0.04 3.23 3.21 1c8pA12 TRP 73 HD1 -0.45 -0.10 -0.47 -0.04 7.22 6.16 1c8pA12 TRP 73 HE1 -0.20 -0.04 -0.14 -0.04 10.20 9.78 1c8pA12 TRP 73 HE3 0.15 0.02 -0.20 -0.04 7.59 7.52 1c8pA12 TRP 73 HZ2 -0.06 0.01 -0.06 -0.04 7.44 7.29 1c8pA12 TRP 73 HZ3 0.06 0.04 -0.10 -0.04 7.13 7.09 1c8pA12 TRP 73 HH2 0.01 0.03 -0.05 -0.04 7.19 7.13 1c8pA12 ALA 74 H 0.45 0.50 0.31 -0.55 8.40 9.11 1c8pA12 ALA 74 HA 0.68 0.32 1.30 -0.75 4.34 5.89 1c8pA12 ALA 74 HB3 0.76 -0.04 -0.00 -0.04 1.41 2.08 1c8pA12 ARG 75 H 0.47 0.41 0.35 -0.55 8.46 9.14 1c8pA12 ARG 75 HA 0.30 0.10 0.43 -0.75 4.34 4.42 1c8pA12 ARG 75 HB2 0.13 -0.07 0.06 -0.04 1.90 1.98 1c8pA12 ARG 75 HB3 -0.08 0.16 -0.01 -0.04 1.80 1.83 1c8pA12 ARG 75 HG2 -0.52 0.03 -0.22 -0.04 1.67 0.93 1c8pA12 ARG 75 HG3 -0.37 -0.05 0.00 -0.04 1.67 1.21 1c8pA12 ARG 75 HD2 -3.72 -0.02 -0.11 -0.04 3.22 -0.67 1c8pA12 ARG 75 HD3 -2.00 0.01 -0.08 -0.04 3.22 1.11 1c8pA12 VAL 76 H 0.37 0.19 0.18 -0.55 8.24 8.43 1c8pA12 VAL 76 HA 0.24 0.46 0.96 -0.75 4.13 5.03 1c8pA12 VAL 76 HB -0.15 0.00 -0.25 -0.04 2.12 1.68 1c8pA12 VAL 76 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 1c8pA12 VAL 76 HG23 -0.59 0.00 -0.31 -0.04 0.95 0.02 1c8pA12 ARG 77 H -0.15 0.50 0.24 -0.55 8.46 8.49 1c8pA12 ARG 77 HA -0.06 0.06 0.98 -0.75 4.34 4.57 1c8pA12 ARG 77 HB2 -0.25 -0.01 0.15 -0.04 1.90 1.76 1c8pA12 ARG 77 HB3 -0.18 -0.12 0.07 -0.04 1.80 1.53 1c8pA12 ARG 77 HG2 -2.20 -0.06 -0.03 -0.04 1.67 -0.66 1c8pA12 ARG 77 HG3 -2.09 0.15 0.02 -0.04 1.67 -0.28 1c8pA12 ARG 77 HD2 -2.04 0.11 -0.04 -0.04 3.22 1.21 1c8pA12 ARG 77 HD3 -1.53 -0.04 -0.01 -0.04 3.22 1.60 1c8pA12 VAL 78 H 0.06 0.12 0.13 -0.55 8.24 7.99 1c8pA12 VAL 78 HA -0.27 0.36 0.91 -0.75 4.13 4.38 1c8pA12 VAL 78 HB 0.14 0.01 0.04 -0.04 2.12 2.27 1c8pA12 VAL 78 HG13 0.04 -0.03 0.07 -0.04 0.97 1.01 1c8pA12 VAL 78 HG23 -0.13 0.05 -0.07 -0.04 0.95 0.76 1c8pA12 ARG 79 H -0.45 0.31 0.01 -0.55 8.46 7.77 1c8pA12 ARG 79 HA -0.74 0.06 0.53 -0.75 4.34 3.44 1c8pA12 ARG 79 HB2 -3.47 0.03 0.02 -0.04 1.90 -1.56 1c8pA12 ARG 79 HB3 -1.05 0.00 0.04 -0.04 1.80 0.75 1c8pA12 ARG 79 HG2 -0.50 -0.16 -0.31 -0.04 1.67 0.65 1c8pA12 ARG 79 HG3 -0.51 -0.01 -0.12 -0.04 1.67 1.00 1c8pA12 ARG 79 HD2 -0.59 0.05 -0.04 -0.04 3.22 2.59 1c8pA12 ARG 79 HD3 -0.26 -0.01 -0.05 -0.04 3.22 2.86 1c8pA12 THR 80 H -0.54 0.19 -0.00 -0.55 8.28 7.39 1c8pA12 THR 80 HA -1.07 0.18 0.88 -0.75 4.39 3.63 1c8pA12 THR 80 HB -1.01 0.01 0.20 -0.04 4.32 3.48 1c8pA12 THR 80 HG23 -0.69 0.01 -0.01 -0.04 1.22 0.49 1c8pA12 SER 81 H -0.55 0.14 -0.23 -0.55 8.46 7.28 1c8pA12 SER 81 HA -0.14 0.10 0.35 -0.75 4.49 4.05 1c8pA12 SER 81 HB2 -0.06 0.01 0.10 -0.04 3.95 3.96 1c8pA12 SER 81 HB3 -0.15 -0.04 0.01 -0.04 3.93 3.70 1c8pA12 ARG 82 H -0.68 0.58 0.38 -0.55 8.46 8.19 1c8pA12 ARG 82 HA -0.21 0.16 0.61 -0.75 4.34 4.15 1c8pA12 ARG 82 HB2 -0.41 0.05 0.11 -0.04 1.90 1.61 1c8pA12 ARG 82 HB3 -0.16 -0.00 0.22 -0.04 1.80 1.82 1c8pA12 ARG 82 HG2 -0.19 -0.09 -0.02 -0.04 1.67 1.33 1c8pA12 ARG 82 HG3 -0.15 0.01 0.05 -0.04 1.67 1.55 1c8pA12 ARG 82 HD2 -0.09 0.08 -0.06 -0.04 3.22 3.11 1c8pA12 ARG 82 HD3 -0.10 0.01 -0.06 -0.04 3.22 3.02 1c8pA12 THR 83 H -0.07 0.40 -0.56 -0.55 8.28 7.50 1c8pA12 THR 83 HA -0.01 -0.04 0.34 -0.75 4.39 3.93 1c8pA12 THR 83 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1c8pA12 THR 83 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1c8pA12 GLY 84 H 0.01 0.12 -0.01 -0.55 8.43 8.01 1c8pA12 GLY 84 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1c8pA12 GLY 84 HA3 0.00 0.22 0.71 -0.51 4.01 4.43 1c8pA12 TYR 85 H 0.10 0.21 -0.88 -0.55 8.29 7.16 1c8pA12 TYR 85 HA -0.08 0.07 0.31 -0.75 4.56 4.11 1c8pA12 TYR 85 HB2 -0.12 0.07 0.08 -0.04 3.06 3.04 1c8pA12 TYR 85 HB3 -0.14 -0.10 -0.00 -0.04 2.98 2.69 1c8pA12 TYR 85 HD2 -0.17 -0.04 -0.10 -0.04 7.15 6.79 1c8pA12 TYR 85 HE2 -0.33 -0.03 -0.23 -0.04 6.85 6.22 1c8pA12 ASN 86 H -0.43 0.27 0.22 -0.55 8.53 8.03 1c8pA12 ASN 86 HA -0.76 0.00 0.32 -0.75 4.76 3.56 1c8pA12 ASN 86 HB2 -0.15 0.23 -0.48 -0.04 2.88 2.45 1c8pA12 ASN 86 HB3 -0.13 -0.04 0.05 -0.04 2.79 2.63 1c8pA12 ASN 86 HD21 -0.40 0.10 0.06 -0.04 7.03 6.75 1c8pA12 ASN 86 HD22 -0.07 -0.12 0.03 -0.04 7.74 7.55 1c8pA12 GLY 87 H -0.13 0.16 0.15 -0.55 8.43 8.07 1c8pA12 GLY 87 HA2 -0.04 0.02 0.35 -0.51 4.01 3.82 1c8pA12 GLY 87 HA3 -0.08 0.15 0.56 -0.51 4.01 4.13 1c8pA12 ILE 88 H -0.20 0.06 -0.30 -0.55 8.25 7.26 1c8pA12 ILE 88 HA 0.05 0.15 0.55 -0.75 4.18 4.18 1c8pA12 ILE 88 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1c8pA12 ILE 88 HG12 -0.02 0.02 -0.42 -0.04 1.49 1.02 1c8pA12 ILE 88 HG13 -0.02 0.05 -0.13 -0.04 1.21 1.06 1c8pA12 ILE 88 HG23 -0.07 0.07 -0.34 -0.04 0.93 0.56 1c8pA12 ILE 88 HD13 -0.58 -0.03 -0.29 -0.04 0.88 -0.06 1c8pA12 TRP 89 H 0.14 0.35 0.14 -0.55 7.97 8.05 1c8pA12 TRP 89 HA -0.01 0.06 0.51 -0.75 4.62 4.43 1c8pA12 TRP 89 HB2 -0.13 0.04 -0.24 -0.04 3.23 2.86 1c8pA12 TRP 89 HB3 -0.18 -0.15 -0.06 -0.04 3.23 2.80 1c8pA12 TRP 89 HD1 -0.12 -0.00 -0.36 -0.04 7.22 6.69 1c8pA12 TRP 89 HE1 -0.09 0.00 -0.03 -0.04 10.20 10.04 1c8pA12 TRP 89 HE3 -0.27 -0.17 -0.17 -0.04 7.59 6.93 1c8pA12 TRP 89 HZ2 -0.07 0.05 -0.04 -0.04 7.44 7.34 1c8pA12 TRP 89 HZ3 -0.25 0.16 -0.11 -0.04 7.13 6.89 1c8pA12 TRP 89 HH2 -0.12 0.00 -0.06 -0.04 7.19 6.97 1c8pA12 SER 90 H 0.27 0.03 -0.07 -0.55 8.46 8.15 1c8pA12 SER 90 HA 0.06 0.14 0.43 -0.75 4.49 4.37 1c8pA12 SER 90 HB2 0.06 0.04 0.08 -0.04 3.95 4.10 1c8pA12 SER 90 HB3 0.03 0.32 0.11 -0.04 3.93 4.35 1c8pA12 GLU 91 H 0.03 -0.15 0.11 -0.55 8.60 8.05 1c8pA12 GLU 91 HA 0.05 0.05 0.25 -0.75 4.29 3.88 1c8pA12 GLU 91 HB2 0.07 -0.08 -0.51 -0.04 2.09 1.54 1c8pA12 GLU 91 HB3 0.10 0.09 0.19 -0.04 1.99 2.32 1c8pA12 GLU 91 HG2 0.07 -0.06 0.18 -0.04 2.34 2.49 1c8pA12 GLU 91 HG3 0.06 0.06 0.21 -0.04 2.34 2.63 1c8pA12 TRP 92 H -0.13 -0.21 0.11 -0.55 7.97 7.19 1c8pA12 TRP 92 HA 0.01 -0.08 0.25 -0.75 4.62 4.05 1c8pA12 TRP 92 HB2 -0.05 0.19 -0.32 -0.04 3.23 3.01 1c8pA12 TRP 92 HB3 -0.07 0.12 -0.03 -0.04 3.23 3.21 1c8pA12 TRP 92 HD1 -0.11 0.04 -0.17 -0.04 7.22 6.94 1c8pA12 TRP 92 HE1 -0.19 0.02 -0.10 -0.04 10.20 9.89 1c8pA12 TRP 92 HE3 -0.04 -0.12 -0.20 -0.04 7.59 7.19 1c8pA12 TRP 92 HZ2 -0.19 0.02 -0.10 -0.04 7.44 7.13 1c8pA12 TRP 92 HZ3 -0.01 0.23 -0.43 -0.04 7.13 6.87 1c8pA12 TRP 92 HH2 -0.07 0.04 -0.20 -0.04 7.19 6.92 1c8pA12 SER 93 H 0.44 0.04 0.16 -0.55 8.46 8.55 1c8pA12 SER 93 HA 0.18 0.16 0.64 -0.75 4.49 4.71 1c8pA12 SER 93 HB2 0.18 0.11 0.09 -0.04 3.95 4.29 1c8pA12 SER 93 HB3 0.19 0.12 0.19 -0.04 3.93 4.39 1c8pA12 GLU 94 H 0.14 0.16 0.16 -0.55 8.60 8.51 1c8pA12 GLU 94 HA 0.11 -0.00 0.41 -0.75 4.29 4.06 1c8pA12 GLU 94 HB2 0.10 -0.00 0.21 -0.04 2.09 2.36 1c8pA12 GLU 94 HB3 0.11 0.03 0.12 -0.04 1.99 2.22 1c8pA12 GLU 94 HG2 0.09 0.03 0.03 -0.04 2.34 2.45 1c8pA12 GLU 94 HG3 0.09 -0.02 0.10 -0.04 2.34 2.47 1c8pA12 ALA 95 H 0.12 0.05 0.25 -0.55 8.40 8.27 1c8pA12 ALA 95 HA 0.24 0.19 0.50 -0.75 4.34 4.51 1c8pA12 ALA 95 HB3 0.29 -0.02 0.06 -0.04 1.41 1.70 1c8pA12 ARG 96 H 0.32 0.37 0.30 -0.55 8.46 8.91 1c8pA12 ARG 96 HA 0.01 0.12 0.80 -0.75 4.34 4.51 1c8pA12 ARG 96 HB2 0.22 -0.09 -0.00 -0.04 1.90 1.99 1c8pA12 ARG 96 HB3 0.12 -0.01 -0.01 -0.04 1.80 1.85 1c8pA12 ARG 96 HG2 0.13 0.32 -0.56 -0.04 1.67 1.52 1c8pA12 ARG 96 HG3 0.13 0.00 -0.10 -0.04 1.67 1.66 1c8pA12 ARG 96 HD2 0.03 -0.07 0.14 -0.04 3.22 3.28 1c8pA12 ARG 96 HD3 0.07 0.02 0.03 -0.04 3.22 3.30 1c8pA12 SER 97 H -0.40 0.20 0.18 -0.55 8.46 7.89 1c8pA12 SER 97 HA -0.83 0.42 1.09 -0.75 4.49 4.41 1c8pA12 SER 97 HB2 -1.05 -0.00 -0.06 -0.04 3.95 2.80 1c8pA12 SER 97 HB3 -2.82 -0.04 -0.09 -0.04 3.93 0.93 1c8pA12 TRP 98 H -0.66 0.52 0.37 -0.55 7.97 7.65 1c8pA12 TRP 98 HA -0.13 0.17 0.84 -0.75 4.62 4.75 1c8pA12 TRP 98 HB2 -0.02 0.01 0.11 -0.04 3.23 3.29 1c8pA12 TRP 98 HB3 -0.07 0.01 -0.18 -0.04 3.23 2.95 1c8pA12 TRP 98 HD1 -0.50 0.25 -0.51 -0.04 7.22 6.42 1c8pA12 TRP 98 HE1 -0.74 0.03 -0.17 -0.04 10.20 9.27 1c8pA12 TRP 98 HE3 -0.02 -0.00 -0.16 -0.04 7.59 7.37 1c8pA12 TRP 98 HZ2 -0.37 0.02 -0.14 -0.04 7.44 6.91 1c8pA12 TRP 98 HZ3 0.16 -0.08 -0.09 -0.04 7.13 7.08 1c8pA12 TRP 98 HH2 0.16 -0.04 -0.17 -0.04 7.19 7.10 1c8pA12 ASP 99 H 0.23 0.18 0.19 -0.55 8.40 8.44 1c8pA12 ASP 99 HA -0.05 0.18 0.87 -0.75 4.63 4.88 1c8pA12 ASP 99 HB2 0.06 -0.04 0.05 -0.04 2.71 2.75 1c8pA12 ASP 99 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 1c8pA12 THR 100 H -0.01 0.25 0.20 -0.55 8.28 8.17 1c8pA12 THR 100 HA -0.27 0.18 0.74 -0.75 4.39 4.29 1c8pA12 THR 100 HB 0.04 -0.04 0.22 -0.04 4.32 4.50 1c8pA12 THR 100 HG23 -0.16 -0.04 -0.01 -0.04 1.22 0.96 1c8pA12 GLU 101 H 0.15 -0.03 -0.50 -0.55 8.60 7.68 1c8pA12 GLU 101 HA 0.10 0.01 0.27 -0.75 4.29 3.91 1c8pA12 GLU 101 HB2 0.22 0.08 -0.45 -0.04 2.09 1.89 1c8pA12 GLU 101 HB3 0.10 0.11 0.16 -0.04 1.99 2.31 1c8pA12 GLU 101 HG2 0.08 -0.05 0.07 -0.04 2.34 2.41 1c8pA12 GLU 101 HG3 0.11 0.02 -0.03 -0.04 2.34 2.40 1c8pA12 SER 102 H 0.06 0.16 0.08 -0.55 8.46 8.22 1c8pA12 SER 102 HA 0.05 0.16 0.41 -0.75 4.49 4.35 1c8pA12 SER 102 HB2 0.03 0.07 0.04 -0.04 3.95 4.05 1c8pA12 SER 102 HB3 0.04 0.04 -0.25 -0.04 3.93 3.71