============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 11 0.840 0.640 -5.786 13.986 -99.200 -91.000 TYR 13 0.840 5.254 -14.678 12.372 -99.200 -91.000 TYR 17 0.840 7.212 -20.364 -4.945 -99.200 -91.000 TRP 24 1.040 4.123 -21.397 -1.453 -99.200 -91.000 TRP6 24 1.020 2.819 -19.478 -1.884 -99.200 -91.000 TYR 26 0.840 4.159 -20.521 7.705 -99.200 -91.000 PHE 28 1.000 5.902 -9.340 12.320 -99.200 -91.000 PHE 29 1.000 5.608 -10.849 4.760 -99.200 -91.000 TYR 40 0.840 10.675 -9.821 3.195 -99.200 -91.000 PHE 41 1.000 11.592 -5.826 9.906 -99.200 -91.000 HIS 70 0.900 -6.937 -19.197 4.501 -99.200 -91.000 PHE 72 1.000 -1.950 -11.345 0.629 -99.200 -91.000 TYR 82 0.840 7.260 -8.160 -2.626 -99.200 -91.000 HIS 94 0.900 -6.845 -6.438 8.335 -99.200 -91.000 TRP 95 1.040 -2.313 -9.370 5.586 -99.200 -91.000 TRP6 95 1.020 -0.749 -7.688 6.123 -99.200 -91.000 HIS 105 0.900 -5.965 8.074 2.979 -99.200 -91.000 HIS 106 0.900 0.626 6.115 2.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9xA8 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.62 2d9xA8 GLY 1 HA3 0.01 -0.02 0.13 -0.51 4.01 3.62 2d9xA8 SER 2 H 0.02 0.14 0.05 -0.55 8.46 8.13 2d9xA8 SER 2 HA 0.01 0.15 0.95 -0.75 4.49 4.85 2d9xA8 SER 2 HB2 0.03 -0.02 0.15 -0.04 3.95 4.06 2d9xA8 SER 2 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 2d9xA8 SER 3 H 0.01 0.17 0.13 -0.55 8.46 8.23 2d9xA8 SER 3 HA 0.07 0.21 0.78 -0.75 4.49 4.80 2d9xA8 SER 3 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 2d9xA8 SER 3 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 2d9xA8 GLY 4 H -0.01 0.20 0.02 -0.55 8.43 8.10 2d9xA8 GLY 4 HA2 -0.08 -0.02 0.56 -0.51 4.01 3.96 2d9xA8 GLY 4 HA3 -0.20 0.11 0.29 -0.51 4.01 3.70 2d9xA8 SER 5 H -0.05 0.08 0.10 -0.55 8.46 8.04 2d9xA8 SER 5 HA -0.03 0.19 0.64 -0.75 4.49 4.53 2d9xA8 SER 5 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.97 2d9xA8 SER 5 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.85 2d9xA8 SER 6 H -0.05 -0.03 0.05 -0.55 8.46 7.88 2d9xA8 SER 6 HA -0.03 -0.02 0.33 -0.75 4.49 4.01 2d9xA8 SER 6 HB2 -0.05 -0.00 0.10 -0.04 3.95 3.95 2d9xA8 SER 6 HB3 -0.05 -0.01 -0.05 -0.04 3.93 3.78 2d9xA8 GLY 7 H -0.03 0.07 0.05 -0.55 8.43 7.97 2d9xA8 GLY 7 HA2 -0.04 0.16 0.63 -0.51 4.01 4.25 2d9xA8 GLY 7 HA3 -0.02 0.09 0.34 -0.51 4.01 3.92 2d9xA8 GLU 8 H -0.06 0.17 -0.03 -0.55 8.60 8.14 2d9xA8 GLU 8 HA -0.03 0.14 0.83 -0.75 4.29 4.47 2d9xA8 GLU 8 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.03 2d9xA8 GLU 8 HB3 -0.07 0.08 -0.03 -0.04 1.99 1.93 2d9xA8 GLU 8 HG2 -0.03 -0.13 -0.07 -0.04 2.34 2.07 2d9xA8 GLU 8 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 2d9xA8 ASN 9 H -0.05 0.15 0.14 -0.55 8.53 8.23 2d9xA8 ASN 9 HA -0.08 -0.01 0.35 -0.75 4.76 4.27 2d9xA8 ASN 9 HB2 -0.01 0.06 -0.02 -0.04 2.88 2.87 2d9xA8 ASN 9 HB3 0.04 -0.00 0.14 -0.04 2.79 2.92 2d9xA8 ASN 9 HD21 0.13 0.03 0.06 -0.04 7.03 7.20 2d9xA8 ASN 9 HD22 0.14 0.00 0.05 -0.04 7.74 7.90 2d9xA8 VAL 10 H -0.16 0.09 0.22 -0.55 8.24 7.84 2d9xA8 VAL 10 HA -0.50 0.12 0.75 -0.75 4.13 3.75 2d9xA8 VAL 10 HB -0.28 -0.07 0.12 -0.04 2.12 1.84 2d9xA8 VAL 10 HG13 -1.26 -0.01 -0.09 -0.04 0.97 -0.43 2d9xA8 VAL 10 HG23 -0.23 0.05 0.01 -0.04 0.95 0.74 2d9xA8 TYR 11 H -0.30 0.26 0.25 -0.55 8.29 7.95 2d9xA8 TYR 11 HA 0.57 0.12 0.71 -0.75 4.56 5.21 2d9xA8 TYR 11 HB2 0.53 -0.02 0.11 -0.04 3.06 3.63 2d9xA8 TYR 11 HB3 0.22 0.01 0.17 -0.04 2.98 3.33 2d9xA8 TYR 11 HD2 0.22 -0.02 -0.06 -0.04 7.15 7.24 2d9xA8 TYR 11 HE2 0.10 -0.04 -0.00 -0.04 6.85 6.86 2d9xA8 GLY 12 H 0.67 0.45 0.26 -0.55 8.43 9.27 2d9xA8 GLY 12 HA2 0.62 0.01 0.43 -0.51 4.01 4.56 2d9xA8 GLY 12 HA3 0.71 0.07 0.41 -0.51 4.01 4.69 2d9xA8 TYR 13 H 0.65 0.11 0.16 -0.55 8.29 8.66 2d9xA8 TYR 13 HA 0.50 0.24 0.79 -0.75 4.56 5.33 2d9xA8 TYR 13 HB2 0.19 -0.08 0.23 -0.04 3.06 3.37 2d9xA8 TYR 13 HB3 0.22 0.06 0.08 -0.04 2.98 3.30 2d9xA8 TYR 13 HD2 0.21 -0.03 -0.02 -0.04 7.15 7.27 2d9xA8 TYR 13 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.67 2d9xA8 LEU 14 H 0.36 0.29 0.36 -0.55 8.37 8.83 2d9xA8 LEU 14 HA 0.13 0.38 0.85 -0.75 4.35 4.95 2d9xA8 LEU 14 HB2 -1.19 0.03 -0.11 -0.04 1.64 0.33 2d9xA8 LEU 14 HB3 -0.40 -0.24 -0.03 -0.04 1.64 0.94 2d9xA8 LEU 14 HG -0.23 0.20 -0.26 -0.04 1.64 1.31 2d9xA8 LEU 14 HD13 -1.39 -0.01 -0.16 -0.04 0.93 -0.66 2d9xA8 LEU 14 HD23 -0.09 0.02 -0.35 -0.04 0.89 0.43 2d9xA8 MET 15 H -0.00 0.05 0.21 -0.55 8.47 8.18 2d9xA8 MET 15 HA 0.11 0.27 0.83 -0.75 4.52 4.97 2d9xA8 MET 15 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 2d9xA8 MET 15 HB3 0.16 -0.03 -0.16 -0.04 2.03 1.96 2d9xA8 MET 15 HG2 -0.64 0.00 -0.26 -0.04 2.63 1.69 2d9xA8 MET 15 HG3 -0.12 0.10 -0.11 -0.04 2.56 2.39 2d9xA8 MET 15 HE3 -0.49 -0.01 -0.24 -0.04 2.10 1.32 2d9xA8 LYS 16 H 0.09 0.52 0.16 -0.55 8.42 8.64 2d9xA8 LYS 16 HA -0.09 0.49 0.95 -0.75 4.32 4.92 2d9xA8 LYS 16 HB2 0.05 -0.04 -0.09 -0.04 1.87 1.76 2d9xA8 LYS 16 HB3 -0.14 0.01 -0.03 -0.04 1.79 1.59 2d9xA8 LYS 16 HG2 -0.29 0.06 -0.13 -0.04 1.46 1.06 2d9xA8 LYS 16 HG3 -0.26 -0.04 -0.08 -0.04 1.46 1.04 2d9xA8 LYS 16 HD2 -0.58 -0.02 -0.15 -0.04 1.69 0.89 2d9xA8 LYS 16 HD3 -0.51 0.01 -0.14 -0.04 1.68 0.99 2d9xA8 LYS 16 HE2 -1.02 -0.06 -0.10 -0.04 2.99 1.76 2d9xA8 LYS 16 HE3 -0.68 0.01 -0.13 -0.04 2.99 2.15 2d9xA8 TYR 17 H -0.30 0.26 0.21 -0.55 8.29 7.92 2d9xA8 TYR 17 HA -0.58 0.29 0.74 -0.75 4.56 4.25 2d9xA8 TYR 17 HB2 -1.15 -0.00 0.10 -0.04 3.06 1.96 2d9xA8 TYR 17 HB3 -0.53 -0.03 0.16 -0.04 2.98 2.53 2d9xA8 TYR 17 HD2 -1.53 -0.04 -0.29 -0.04 7.15 5.25 2d9xA8 TYR 17 HE2 -0.23 -0.14 -0.44 -0.04 6.85 5.99 2d9xA8 THR 18 H -0.39 0.38 0.30 -0.55 8.28 8.01 2d9xA8 THR 18 HA -0.15 0.09 0.47 -0.75 4.39 4.05 2d9xA8 THR 18 HB -0.10 -0.01 0.02 -0.04 4.32 4.18 2d9xA8 THR 18 HG23 -0.11 0.02 -0.01 -0.04 1.22 1.08 2d9xA8 ASN 19 H -0.40 0.25 0.14 -0.55 8.53 7.97 2d9xA8 ASN 19 HA 0.01 0.21 0.48 -0.75 4.76 4.71 2d9xA8 ASN 19 HB2 -0.10 -0.06 -0.12 -0.04 2.88 2.56 2d9xA8 ASN 19 HB3 -0.05 -0.17 0.11 -0.04 2.79 2.63 2d9xA8 ASN 19 HD21 -0.05 -0.08 -0.08 -0.04 7.03 6.78 2d9xA8 ASN 19 HD22 -0.04 0.05 -0.01 -0.04 7.74 7.70 2d9xA8 LEU 20 H 0.04 0.17 0.12 -0.55 8.37 8.16 2d9xA8 LEU 20 HA 0.27 0.14 0.43 -0.75 4.35 4.44 2d9xA8 LEU 20 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 2d9xA8 LEU 20 HB3 0.02 -0.07 0.13 -0.04 1.64 1.69 2d9xA8 LEU 20 HG 0.09 0.03 0.01 -0.04 1.64 1.73 2d9xA8 LEU 20 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2d9xA8 LEU 20 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 2d9xA8 VAL 21 H -0.01 0.04 0.00 -0.55 8.24 7.72 2d9xA8 VAL 21 HA -0.01 0.10 0.33 -0.75 4.13 3.80 2d9xA8 VAL 21 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2d9xA8 VAL 21 HG13 -0.04 -0.01 0.01 -0.04 0.97 0.89 2d9xA8 VAL 21 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.82 2d9xA8 THR 22 H -0.09 -0.07 -0.30 -0.55 8.28 7.26 2d9xA8 THR 22 HA -0.07 0.09 0.39 -0.75 4.39 4.04 2d9xA8 THR 22 HB -0.20 -0.07 -0.01 -0.04 4.32 3.99 2d9xA8 THR 22 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.03 2d9xA8 GLY 23 H -0.43 0.22 -0.10 -0.55 8.43 7.57 2d9xA8 GLY 23 HA2 -1.04 0.08 0.33 -0.51 4.01 2.87 2d9xA8 GLY 23 HA3 -0.20 0.14 0.83 -0.51 4.01 4.27 2d9xA8 TRP 24 H 0.15 0.21 0.15 -0.55 7.97 7.94 2d9xA8 TRP 24 HA -0.25 0.21 0.71 -0.75 4.62 4.54 2d9xA8 TRP 24 HB2 -0.17 -0.00 0.03 -0.04 3.23 3.04 2d9xA8 TRP 24 HB3 -0.17 -0.02 -0.17 -0.04 3.23 2.83 2d9xA8 TRP 24 HD1 -0.05 0.01 0.03 -0.04 7.22 7.17 2d9xA8 TRP 24 HE1 0.18 0.01 -0.06 -0.04 10.20 10.29 2d9xA8 TRP 24 HE3 -0.09 0.07 -0.32 -0.04 7.59 7.20 2d9xA8 TRP 24 HZ2 -0.01 -0.03 -0.07 -0.04 7.44 7.29 2d9xA8 TRP 24 HZ3 -0.14 0.06 -0.38 -0.04 7.13 6.63 2d9xA8 TRP 24 HH2 -0.09 -0.04 -0.09 -0.04 7.19 6.93 2d9xA8 GLN 25 H -0.01 0.64 0.21 -0.55 8.47 8.76 2d9xA8 GLN 25 HA 0.02 0.13 0.96 -0.75 4.36 4.72 2d9xA8 GLN 25 HB2 -0.03 0.03 0.13 -0.04 2.15 2.24 2d9xA8 GLN 25 HB3 0.04 0.08 0.01 -0.04 2.02 2.12 2d9xA8 GLN 25 HG2 -0.07 0.01 -0.56 -0.04 2.40 1.73 2d9xA8 GLN 25 HG3 -0.06 -0.06 -0.09 -0.04 2.39 2.14 2d9xA8 GLN 25 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.79 2d9xA8 GLN 25 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 2d9xA8 TYR 26 H 0.14 0.11 0.13 -0.55 8.29 8.12 2d9xA8 TYR 26 HA 0.20 0.12 0.45 -0.75 4.56 4.57 2d9xA8 TYR 26 HB2 0.15 -0.03 0.14 -0.04 3.06 3.28 2d9xA8 TYR 26 HB3 0.26 0.02 -0.02 -0.04 2.98 3.20 2d9xA8 TYR 26 HD2 0.17 0.04 -0.06 -0.04 7.15 7.26 2d9xA8 TYR 26 HE2 0.09 0.04 -0.04 -0.04 6.85 6.90 2d9xA8 ARG 27 H 0.47 0.45 0.35 -0.55 8.46 9.18 2d9xA8 ARG 27 HA 0.17 0.21 0.57 -0.75 4.34 4.53 2d9xA8 ARG 27 HB2 0.25 -0.04 -0.12 -0.04 1.90 1.95 2d9xA8 ARG 27 HB3 -0.02 0.02 -0.05 -0.04 1.80 1.71 2d9xA8 ARG 27 HG2 0.13 0.09 0.21 -0.04 1.67 2.06 2d9xA8 ARG 27 HG3 0.12 0.09 -0.44 -0.04 1.67 1.40 2d9xA8 ARG 27 HD2 0.01 -0.04 -0.14 -0.04 3.22 3.00 2d9xA8 ARG 27 HD3 0.19 -0.06 -0.17 -0.04 3.22 3.15 2d9xA8 PHE 28 H 0.02 0.57 0.10 -0.55 8.34 8.48 2d9xA8 PHE 28 HA -0.31 0.06 0.88 -0.75 4.62 4.50 2d9xA8 PHE 28 HB2 -0.83 -0.10 -0.12 -0.04 3.15 2.06 2d9xA8 PHE 28 HB3 -0.12 0.16 -0.14 -0.04 3.06 2.93 2d9xA8 PHE 28 HD2 0.04 0.03 -0.22 -0.04 7.28 7.09 2d9xA8 PHE 28 HE2 0.17 -0.01 -0.10 -0.04 7.38 7.39 2d9xA8 PHE 28 HZ 0.03 0.00 -0.09 -0.04 7.32 7.22 2d9xA8 PHE 29 H 0.09 0.22 0.17 -0.55 8.34 8.27 2d9xA8 PHE 29 HA -0.23 0.23 1.09 -0.75 4.62 4.96 2d9xA8 PHE 29 HB2 -0.12 0.01 0.11 -0.04 3.15 3.12 2d9xA8 PHE 29 HB3 -0.14 0.05 0.04 -0.04 3.06 2.97 2d9xA8 PHE 29 HD2 -0.06 -0.00 -0.20 -0.04 7.28 6.98 2d9xA8 PHE 29 HE2 -0.12 0.10 -0.24 -0.04 7.38 7.07 2d9xA8 PHE 29 HZ -0.29 0.00 -0.25 -0.04 7.32 6.74 2d9xA8 VAL 30 H -0.03 0.46 0.11 -0.55 8.24 8.24 2d9xA8 VAL 30 HA 0.26 0.14 0.91 -0.75 4.13 4.67 2d9xA8 VAL 30 HB 0.15 -0.01 0.05 -0.04 2.12 2.27 2d9xA8 VAL 30 HG13 0.31 0.04 -0.16 -0.04 0.97 1.12 2d9xA8 VAL 30 HG23 -0.21 -0.03 -0.36 -0.04 0.95 0.31 2d9xA8 LEU 31 H 0.31 0.72 0.30 -0.55 8.37 9.15 2d9xA8 LEU 31 HA 0.15 0.04 0.56 -0.75 4.35 4.35 2d9xA8 LEU 31 HB2 0.39 -0.01 0.08 -0.04 1.64 2.06 2d9xA8 LEU 31 HB3 0.11 0.00 0.22 -0.04 1.64 1.93 2d9xA8 LEU 31 HG 0.05 -0.05 -0.42 -0.04 1.64 1.18 2d9xA8 LEU 31 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 2d9xA8 LEU 31 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 2d9xA8 ASN 32 H 0.05 0.37 0.21 -0.55 8.53 8.62 2d9xA8 ASN 32 HA 0.07 0.15 0.99 -0.75 4.76 5.22 2d9xA8 ASN 32 HB2 0.06 0.20 0.11 -0.04 2.88 3.20 2d9xA8 ASN 32 HB3 0.03 -0.34 0.34 -0.04 2.79 2.78 2d9xA8 ASN 32 HD21 0.05 0.05 0.01 -0.04 7.03 7.11 2d9xA8 ASN 32 HD22 0.06 0.06 -0.01 -0.04 7.74 7.80 2d9xA8 ASN 33 H 0.05 0.21 0.07 -0.55 8.53 8.31 2d9xA8 ASN 33 HA 0.10 0.17 0.48 -0.75 4.76 4.76 2d9xA8 ASN 33 HB2 0.03 -0.02 -0.04 -0.04 2.88 2.81 2d9xA8 ASN 33 HB3 0.06 -0.02 0.06 -0.04 2.79 2.85 2d9xA8 ASN 33 HD21 0.10 -0.01 -0.35 -0.04 7.03 6.74 2d9xA8 ASN 33 HD22 0.10 0.09 -0.10 -0.04 7.74 7.80 2d9xA8 GLU 34 H 0.07 0.05 0.05 -0.55 8.60 8.23 2d9xA8 GLU 34 HA 0.08 0.12 0.31 -0.75 4.29 4.04 2d9xA8 GLU 34 HB2 0.05 0.07 -0.00 -0.04 2.09 2.17 2d9xA8 GLU 34 HB3 0.05 0.02 0.11 -0.04 1.99 2.14 2d9xA8 GLU 34 HG2 0.06 -0.10 0.08 -0.04 2.34 2.34 2d9xA8 GLU 34 HG3 0.06 -0.05 -0.06 -0.04 2.34 2.26 2d9xA8 ALA 35 H 0.08 -0.16 -0.60 -0.55 8.40 7.17 2d9xA8 ALA 35 HA 0.10 0.22 0.76 -0.75 4.34 4.66 2d9xA8 ALA 35 HB3 0.05 -0.03 -0.00 -0.04 1.41 1.38 2d9xA8 GLY 36 H 0.01 0.04 0.01 -0.55 8.43 7.95 2d9xA8 GLY 36 HA2 -0.34 0.09 0.41 -0.51 4.01 3.66 2d9xA8 GLY 36 HA3 -0.61 0.17 0.90 -0.51 4.01 3.96 2d9xA8 LEU 37 H -0.03 0.00 0.20 -0.55 8.37 8.00 2d9xA8 LEU 37 HA -0.05 0.19 0.96 -0.75 4.35 4.69 2d9xA8 LEU 37 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.57 2d9xA8 LEU 37 HB3 -0.02 0.02 -0.13 -0.04 1.64 1.47 2d9xA8 LEU 37 HG -0.02 0.05 -0.31 -0.04 1.64 1.31 2d9xA8 LEU 37 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2d9xA8 LEU 37 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.66 2d9xA8 LEU 38 H -0.04 0.47 0.19 -0.55 8.37 8.44 2d9xA8 LEU 38 HA 0.04 0.10 0.96 -0.75 4.35 4.70 2d9xA8 LEU 38 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 2d9xA8 LEU 38 HB3 -0.06 0.14 0.21 -0.04 1.64 1.89 2d9xA8 LEU 38 HG 0.13 0.09 -0.35 -0.04 1.64 1.47 2d9xA8 LEU 38 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 2d9xA8 LEU 38 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 2d9xA8 GLU 39 H 0.00 0.28 0.17 -0.55 8.60 8.51 2d9xA8 GLU 39 HA -0.11 0.41 1.07 -0.75 4.29 4.90 2d9xA8 GLU 39 HB2 -0.31 0.03 0.01 -0.04 2.09 1.78 2d9xA8 GLU 39 HB3 -0.49 -0.03 0.08 -0.04 1.99 1.51 2d9xA8 GLU 39 HG2 -0.09 -0.02 -0.28 -0.04 2.34 1.92 2d9xA8 GLU 39 HG3 -0.04 0.00 -0.21 -0.04 2.34 2.06 2d9xA8 TYR 40 H -0.75 0.21 0.16 -0.55 8.29 7.37 2d9xA8 TYR 40 HA -0.70 0.10 0.83 -0.75 4.56 4.03 2d9xA8 TYR 40 HB2 -1.79 0.08 -0.08 -0.04 3.06 1.23 2d9xA8 TYR 40 HB3 -1.03 0.01 -0.31 -0.04 2.98 1.61 2d9xA8 TYR 40 HD2 -0.28 0.06 -0.24 -0.04 7.15 6.65 2d9xA8 TYR 40 HE2 -0.08 -0.00 -0.13 -0.04 6.85 6.60 2d9xA8 PHE 41 H -0.20 0.32 0.19 -0.55 8.34 8.08 2d9xA8 PHE 41 HA -0.19 0.06 0.96 -0.75 4.62 4.70 2d9xA8 PHE 41 HB2 0.11 0.06 0.04 -0.04 3.15 3.31 2d9xA8 PHE 41 HB3 -0.00 -0.07 0.15 -0.04 3.06 3.09 2d9xA8 PHE 41 HD2 -0.04 -0.06 -0.16 -0.04 7.28 6.99 2d9xA8 PHE 41 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.13 2d9xA8 PHE 41 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 2d9xA8 VAL 42 H 0.11 0.18 0.20 -0.55 8.24 8.18 2d9xA8 VAL 42 HA 0.10 0.11 0.41 -0.75 4.13 3.99 2d9xA8 VAL 42 HB 0.08 -0.07 0.11 -0.04 2.12 2.20 2d9xA8 VAL 42 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 2d9xA8 VAL 42 HG23 0.05 0.02 0.11 -0.04 0.95 1.09 2d9xA8 ASN 43 H 0.16 0.13 -0.26 -0.55 8.53 8.01 2d9xA8 ASN 43 HA 0.12 0.19 0.53 -0.75 4.76 4.85 2d9xA8 ASN 43 HB2 0.08 -0.04 -0.10 -0.04 2.88 2.77 2d9xA8 ASN 43 HB3 0.11 -0.17 0.14 -0.04 2.79 2.84 2d9xA8 ASN 43 HD21 0.10 0.07 -0.09 -0.04 7.03 7.07 2d9xA8 ASN 43 HD22 0.08 -0.06 -0.15 -0.04 7.74 7.57 2d9xA8 GLU 44 H 0.04 0.19 0.10 -0.55 8.60 8.38 2d9xA8 GLU 44 HA -0.26 0.17 0.36 -0.75 4.29 3.81 2d9xA8 GLU 44 HB2 -0.24 0.01 0.10 -0.04 2.09 1.92 2d9xA8 GLU 44 HB3 -0.12 0.01 0.02 -0.04 1.99 1.86 2d9xA8 GLU 44 HG2 -0.20 0.02 -0.03 -0.04 2.34 2.09 2d9xA8 GLU 44 HG3 -0.66 0.02 -0.01 -0.04 2.34 1.65 2d9xA8 GLN 45 H -0.01 0.07 -0.11 -0.55 8.47 7.88 2d9xA8 GLN 45 HA -0.04 0.09 0.33 -0.75 4.36 3.99 2d9xA8 GLN 45 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.06 2d9xA8 GLN 45 HB3 -0.02 0.05 0.03 -0.04 2.02 2.05 2d9xA8 GLN 45 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.31 2d9xA8 GLN 45 HG3 -0.01 0.05 0.01 -0.04 2.39 2.40 2d9xA8 GLN 45 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2d9xA8 GLN 45 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 2d9xA8 SER 46 H -0.00 0.10 -1.11 -0.55 8.46 6.91 2d9xA8 SER 46 HA -0.09 0.09 0.64 -0.75 4.49 4.37 2d9xA8 SER 46 HB2 0.09 0.04 0.07 -0.04 3.95 4.10 2d9xA8 SER 46 HB3 -0.00 0.08 0.09 -0.04 3.93 4.06 2d9xA8 ARG 47 H -0.15 0.24 -0.48 -0.55 8.46 7.52 2d9xA8 ARG 47 HA -0.44 0.11 0.49 -0.75 4.34 3.75 2d9xA8 ARG 47 HB2 -0.09 -0.05 0.13 -0.04 1.90 1.84 2d9xA8 ARG 47 HB3 -0.09 0.01 -0.04 -0.04 1.80 1.65 2d9xA8 ARG 47 HG2 -0.02 0.25 0.03 -0.04 1.67 1.90 2d9xA8 ARG 47 HG3 -0.02 -0.06 0.00 -0.04 1.67 1.55 2d9xA8 ARG 47 HD2 0.04 0.04 -0.00 -0.04 3.22 3.26 2d9xA8 ARG 47 HD3 0.21 -0.05 -0.04 -0.04 3.22 3.30 2d9xA8 ASN 48 H -0.14 0.05 0.06 -0.55 8.53 7.95 2d9xA8 ASN 48 HA -0.09 0.11 0.43 -0.75 4.76 4.46 2d9xA8 ASN 48 HB2 -0.06 -0.03 0.01 -0.04 2.88 2.77 2d9xA8 ASN 48 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 2d9xA8 ASN 48 HD21 -0.02 -0.00 -0.00 -0.04 7.03 6.96 2d9xA8 ASN 48 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.71 2d9xA8 GLN 49 H -0.15 -0.10 -0.28 -0.55 8.47 7.39 2d9xA8 GLN 49 HA -0.03 -0.02 0.26 -0.75 4.36 3.81 2d9xA8 GLN 49 HB2 -0.11 -0.10 -0.09 -0.04 2.15 1.81 2d9xA8 GLN 49 HB3 0.00 0.12 -0.06 -0.04 2.02 2.05 2d9xA8 GLN 49 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2d9xA8 GLN 49 HG3 -0.04 -0.03 0.03 -0.04 2.39 2.31 2d9xA8 GLN 49 HE21 -0.05 -0.02 0.07 -0.04 6.97 6.93 2d9xA8 GLN 49 HE22 -0.02 -0.01 -0.12 -0.04 7.69 7.49 2d9xA8 LYS 50 H 0.03 -0.01 0.11 -0.55 8.42 7.99 2d9xA8 LYS 50 HA 0.12 0.16 0.45 -0.75 4.32 4.29 2d9xA8 LYS 50 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 2d9xA8 LYS 50 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 2d9xA8 LYS 50 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.31 2d9xA8 LYS 50 HG3 0.02 0.22 -0.16 -0.04 1.46 1.50 2d9xA8 LYS 50 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 2d9xA8 LYS 50 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 2d9xA8 LYS 50 HE2 0.01 -0.04 0.00 -0.04 2.99 2.93 2d9xA8 LYS 50 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2d9xA8 PRO 51 HA -0.32 0.03 0.38 -0.51 4.44 4.02 2d9xA8 PRO 51 HB2 -0.41 -0.03 -0.12 -0.04 2.28 1.68 2d9xA8 PRO 51 HB3 -0.66 0.03 0.03 -0.04 2.02 1.38 2d9xA8 PRO 51 HG2 -0.06 0.01 0.01 -0.04 2.03 1.94 2d9xA8 PRO 51 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 2d9xA8 PRO 51 HD2 0.07 0.04 0.18 -0.04 3.68 3.93 2d9xA8 PRO 51 HD3 0.27 0.27 0.18 -0.04 3.65 4.32 2d9xA8 ARG 52 H -0.49 0.22 0.25 -0.55 8.46 7.88 2d9xA8 ARG 52 HA -0.17 0.05 0.40 -0.75 4.34 3.86 2d9xA8 ARG 52 HB2 -1.00 0.19 0.24 -0.04 1.90 1.29 2d9xA8 ARG 52 HB3 -0.23 -0.01 0.05 -0.04 1.80 1.56 2d9xA8 ARG 52 HG2 -0.13 -0.03 0.19 -0.04 1.67 1.66 2d9xA8 ARG 52 HG3 -0.09 -0.03 0.10 -0.04 1.67 1.61 2d9xA8 ARG 52 HD2 -0.06 0.04 0.07 -0.04 3.22 3.23 2d9xA8 ARG 52 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.17 2d9xA8 GLY 53 H -0.83 0.12 -0.11 -0.55 8.43 7.06 2d9xA8 GLY 53 HA2 -0.08 0.11 0.48 -0.51 4.01 4.02 2d9xA8 GLY 53 HA3 0.06 0.05 0.25 -0.51 4.01 3.85 2d9xA8 THR 54 H 0.02 0.21 0.15 -0.55 8.28 8.11 2d9xA8 THR 54 HA 0.01 0.41 1.05 -0.75 4.39 5.10 2d9xA8 THR 54 HB -0.03 -0.06 -0.09 -0.04 4.32 4.10 2d9xA8 THR 54 HG23 -0.09 0.02 -0.25 -0.04 1.22 0.87 2d9xA8 LEU 55 H -0.04 0.50 0.25 -0.55 8.37 8.53 2d9xA8 LEU 55 HA -0.08 0.11 0.87 -0.75 4.35 4.50 2d9xA8 LEU 55 HB2 -0.54 0.03 -0.20 -0.04 1.64 0.88 2d9xA8 LEU 55 HB3 -0.38 -0.04 0.05 -0.04 1.64 1.23 2d9xA8 LEU 55 HG -0.24 0.16 -0.20 -0.04 1.64 1.32 2d9xA8 LEU 55 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.54 2d9xA8 LEU 55 HD23 -0.60 0.03 -0.14 -0.04 0.89 0.14 2d9xA8 GLN 56 H -0.06 0.14 0.11 -0.55 8.47 8.11 2d9xA8 GLN 56 HA -0.05 0.03 0.54 -0.75 4.36 4.12 2d9xA8 GLN 56 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.18 2d9xA8 GLN 56 HB3 -0.03 0.08 -0.04 -0.04 2.02 1.99 2d9xA8 GLN 56 HG2 -0.02 0.05 0.04 -0.04 2.40 2.42 2d9xA8 GLN 56 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.27 2d9xA8 GLN 56 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 2d9xA8 GLN 56 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 2d9xA8 LEU 57 H -0.08 0.25 0.32 -0.55 8.37 8.32 2d9xA8 LEU 57 HA -0.05 0.20 0.79 -0.75 4.35 4.53 2d9xA8 LEU 57 HB2 -0.12 0.18 0.15 -0.04 1.64 1.81 2d9xA8 LEU 57 HB3 -0.05 -0.08 0.00 -0.04 1.64 1.48 2d9xA8 LEU 57 HG -0.06 0.06 -0.09 -0.04 1.64 1.51 2d9xA8 LEU 57 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 2d9xA8 LEU 57 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2d9xA8 ALA 58 H -0.05 0.06 0.16 -0.55 8.40 8.02 2d9xA8 ALA 58 HA 0.03 0.10 0.57 -0.75 4.34 4.29 2d9xA8 ALA 58 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 2d9xA8 GLY 59 H 0.02 0.22 0.43 -0.55 8.43 8.55 2d9xA8 GLY 59 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2d9xA8 GLY 59 HA3 0.01 0.10 0.75 -0.51 4.01 4.35 2d9xA8 ALA 60 H 0.00 0.20 0.22 -0.55 8.40 8.28 2d9xA8 ALA 60 HA -0.01 0.07 0.73 -0.75 4.34 4.38 2d9xA8 ALA 60 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2d9xA8 VAL 61 H 0.00 0.13 -0.05 -0.55 8.24 7.77 2d9xA8 VAL 61 HA 0.01 0.22 0.92 -0.75 4.13 4.53 2d9xA8 VAL 61 HB 0.01 -0.07 -0.00 -0.04 2.12 2.02 2d9xA8 VAL 61 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2d9xA8 VAL 61 HG23 0.01 0.03 -0.20 -0.04 0.95 0.74 2d9xA8 ILE 62 H 0.02 0.24 0.14 -0.55 8.25 8.11 2d9xA8 ILE 62 HA 0.06 0.22 1.11 -0.75 4.18 4.82 2d9xA8 ILE 62 HB 0.03 0.03 0.19 -0.04 1.89 2.10 2d9xA8 ILE 62 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.44 2d9xA8 ILE 62 HG13 0.05 0.04 -0.14 -0.04 1.21 1.12 2d9xA8 ILE 62 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 2d9xA8 ILE 62 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 2d9xA8 SER 63 H 0.07 0.35 0.16 -0.55 8.46 8.49 2d9xA8 SER 63 HA 0.05 0.27 0.96 -0.75 4.49 5.02 2d9xA8 SER 63 HB2 0.03 -0.00 -0.15 -0.04 3.95 3.79 2d9xA8 SER 63 HB3 0.04 -0.07 0.10 -0.04 3.93 3.96 2d9xA8 PRO 64 HA 0.17 -0.11 0.64 -0.51 4.44 4.62 2d9xA8 PRO 64 HB2 0.09 0.15 0.07 -0.04 2.28 2.54 2d9xA8 PRO 64 HB3 0.11 -0.04 0.15 -0.04 2.02 2.19 2d9xA8 PRO 64 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 2d9xA8 PRO 64 HG3 0.05 0.03 0.08 -0.04 2.03 2.14 2d9xA8 PRO 64 HD2 0.05 0.13 0.23 -0.04 3.68 4.05 2d9xA8 PRO 64 HD3 0.06 0.15 -0.01 -0.04 3.65 3.81 2d9xA8 SER 65 H 0.10 0.00 0.08 -0.55 8.46 8.10 2d9xA8 SER 65 HA 0.04 0.10 0.38 -0.75 4.49 4.26 2d9xA8 SER 65 HB2 0.05 0.03 0.04 -0.04 3.95 4.04 2d9xA8 SER 65 HB3 0.05 -0.08 -0.07 -0.04 3.93 3.79 2d9xA8 ASP 66 H 0.03 0.13 0.06 -0.55 8.40 8.07 2d9xA8 ASP 66 HA 0.03 0.28 0.77 -0.75 4.63 4.96 2d9xA8 ASP 66 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 2d9xA8 ASP 66 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 2d9xA8 GLU 67 H 0.02 0.03 -0.32 -0.55 8.60 7.79 2d9xA8 GLU 67 HA 0.00 0.18 0.67 -0.75 4.29 4.39 2d9xA8 GLU 67 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 2d9xA8 GLU 67 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 2d9xA8 GLU 67 HG2 0.01 0.06 -0.04 -0.04 2.34 2.34 2d9xA8 GLU 67 HG3 0.02 -0.12 -0.08 -0.04 2.34 2.11 2d9xA8 ASP 68 H -0.02 0.06 -0.06 -0.55 8.40 7.83 2d9xA8 ASP 68 HA -0.06 0.23 0.83 -0.75 4.63 4.87 2d9xA8 ASP 68 HB2 -0.12 0.10 -0.13 -0.04 2.71 2.52 2d9xA8 ASP 68 HB3 -0.16 -0.05 0.03 -0.04 2.70 2.48 2d9xA8 SER 69 H -0.13 0.16 0.06 -0.55 8.46 8.01 2d9xA8 SER 69 HA 0.02 0.11 0.29 -0.75 4.49 4.15 2d9xA8 SER 69 HB2 -0.48 -0.04 0.10 -0.04 3.95 3.48 2d9xA8 SER 69 HB3 0.06 -0.06 0.01 -0.04 3.93 3.91 2d9xA8 HIS 70 H -0.28 0.08 -0.34 -0.55 8.41 7.32 2d9xA8 HIS 70 HA 0.09 0.15 0.85 -0.75 4.63 4.97 2d9xA8 HIS 70 HB2 0.03 0.14 -0.09 -0.04 3.26 3.30 2d9xA8 HIS 70 HB3 0.12 -0.12 -0.28 -0.04 3.20 2.87 2d9xA8 HIS 70 HD2 0.04 0.24 -0.36 -0.04 6.97 6.84 2d9xA8 HIS 70 HE1 0.03 0.04 0.04 -0.04 7.75 7.81 2d9xA8 THR 71 H 0.22 0.33 0.10 -0.55 8.28 8.38 2d9xA8 THR 71 HA 0.06 0.14 0.64 -0.75 4.39 4.47 2d9xA8 THR 71 HB 0.06 0.04 -0.09 -0.04 4.32 4.28 2d9xA8 THR 71 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 2d9xA8 PHE 72 H -0.15 0.54 0.31 -0.55 8.34 8.48 2d9xA8 PHE 72 HA 0.04 -0.10 0.64 -0.75 4.62 4.45 2d9xA8 PHE 72 HB2 0.04 0.04 0.02 -0.04 3.15 3.21 2d9xA8 PHE 72 HB3 0.06 0.13 -0.15 -0.04 3.06 3.06 2d9xA8 PHE 72 HD2 0.02 -0.01 -0.38 -0.04 7.28 6.86 2d9xA8 PHE 72 HE2 -0.18 -0.04 -0.26 -0.04 7.38 6.86 2d9xA8 PHE 72 HZ -0.78 0.02 -0.23 -0.04 7.32 6.28 2d9xA8 THR 73 H 0.17 0.28 0.13 -0.55 8.28 8.31 2d9xA8 THR 73 HA -0.07 0.44 1.18 -0.75 4.39 5.18 2d9xA8 THR 73 HB 0.01 -0.05 0.01 -0.04 4.32 4.25 2d9xA8 THR 73 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 2d9xA8 VAL 74 H 0.05 0.40 0.31 -0.55 8.24 8.45 2d9xA8 VAL 74 HA 0.06 0.19 1.08 -0.75 4.13 4.71 2d9xA8 VAL 74 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 2d9xA8 VAL 74 HG13 -0.06 0.05 -0.10 -0.04 0.97 0.82 2d9xA8 VAL 74 HG23 0.17 0.00 -0.21 -0.04 0.95 0.87 2d9xA8 ASN 75 H 0.02 0.58 0.29 -0.55 8.53 8.88 2d9xA8 ASN 75 HA 0.01 0.14 0.63 -0.75 4.76 4.79 2d9xA8 ASN 75 HB2 0.01 0.19 0.22 -0.04 2.88 3.27 2d9xA8 ASN 75 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 2d9xA8 ASN 75 HD21 0.02 0.09 -0.05 -0.04 7.03 7.05 2d9xA8 ASN 75 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 2d9xA8 ALA 76 H -0.00 0.11 0.20 -0.55 8.40 8.16 2d9xA8 ALA 76 HA -0.04 0.21 0.75 -0.75 4.34 4.51 2d9xA8 ALA 76 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.36 2d9xA8 ALA 77 H -0.02 0.25 -0.01 -0.55 8.40 8.08 2d9xA8 ALA 77 HA -0.00 0.09 0.40 -0.75 4.34 4.08 2d9xA8 ALA 77 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 2d9xA8 SER 78 H -0.01 0.01 -0.23 -0.55 8.46 7.69 2d9xA8 SER 78 HA 0.00 0.08 0.39 -0.75 4.49 4.20 2d9xA8 SER 78 HB2 0.00 -0.11 0.04 -0.04 3.95 3.84 2d9xA8 SER 78 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 2d9xA8 GLY 79 H 0.00 -0.09 -0.19 -0.55 8.43 7.60 2d9xA8 GLY 79 HA2 0.00 0.06 0.27 -0.51 4.01 3.83 2d9xA8 GLY 79 HA3 0.00 0.18 0.83 -0.51 4.01 4.52 2d9xA8 GLU 80 H 0.01 0.16 0.18 -0.55 8.60 8.40 2d9xA8 GLU 80 HA 0.04 0.13 0.74 -0.75 4.29 4.46 2d9xA8 GLU 80 HB2 0.06 0.03 -0.24 -0.04 2.09 1.90 2d9xA8 GLU 80 HB3 0.08 -0.03 0.01 -0.04 1.99 2.01 2d9xA8 GLU 80 HG2 0.33 0.05 -0.19 -0.04 2.34 2.49 2d9xA8 GLU 80 HG3 0.08 0.02 0.09 -0.04 2.34 2.49 2d9xA8 GLN 81 H 0.05 0.18 0.13 -0.55 8.47 8.28 2d9xA8 GLN 81 HA 0.08 0.27 0.81 -0.75 4.36 4.76 2d9xA8 GLN 81 HB2 0.01 -0.00 -0.06 -0.04 2.15 2.06 2d9xA8 GLN 81 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2d9xA8 GLN 81 HG2 0.00 0.02 -0.34 -0.04 2.40 2.04 2d9xA8 GLN 81 HG3 0.02 -0.04 -0.14 -0.04 2.39 2.19 2d9xA8 GLN 81 HE21 -0.08 -0.01 -0.20 -0.04 6.97 6.64 2d9xA8 GLN 81 HE22 -0.07 0.01 -0.09 -0.04 7.69 7.49 2d9xA8 TYR 82 H 0.14 0.20 0.13 -0.55 8.29 8.21 2d9xA8 TYR 82 HA -0.10 0.20 0.95 -0.75 4.56 4.85 2d9xA8 TYR 82 HB2 -0.06 0.08 0.19 -0.04 3.06 3.23 2d9xA8 TYR 82 HB3 -0.12 -0.04 -0.10 -0.04 2.98 2.68 2d9xA8 TYR 82 HD2 -0.03 -0.08 -0.58 -0.04 7.15 6.41 2d9xA8 TYR 82 HE2 0.01 -0.01 -0.21 -0.04 6.85 6.60 2d9xA8 LYS 83 H -0.21 0.23 0.11 -0.55 8.42 8.00 2d9xA8 LYS 83 HA -0.14 0.17 0.88 -0.75 4.32 4.48 2d9xA8 LYS 83 HB2 -0.27 0.02 0.09 -0.04 1.87 1.67 2d9xA8 LYS 83 HB3 -0.42 -0.10 0.27 -0.04 1.79 1.51 2d9xA8 LYS 83 HG2 -0.23 0.02 -0.06 -0.04 1.46 1.16 2d9xA8 LYS 83 HG3 -0.05 0.02 0.03 -0.04 1.46 1.42 2d9xA8 LYS 83 HD2 -0.35 0.01 -0.03 -0.04 1.69 1.28 2d9xA8 LYS 83 HD3 -0.68 -0.00 -0.03 -0.04 1.68 0.93 2d9xA8 LYS 83 HE2 0.10 -0.01 -0.04 -0.04 2.99 2.99 2d9xA8 LYS 83 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.81 2d9xA8 LEU 84 H -0.42 0.44 0.29 -0.55 8.37 8.14 2d9xA8 LEU 84 HA -0.17 0.48 0.89 -0.75 4.35 4.80 2d9xA8 LEU 84 HB2 -1.38 -0.01 -0.12 -0.04 1.64 0.09 2d9xA8 LEU 84 HB3 -0.62 -0.10 -0.08 -0.04 1.64 0.80 2d9xA8 LEU 84 HG -0.27 -0.01 -0.38 -0.04 1.64 0.94 2d9xA8 LEU 84 HD13 -0.32 0.00 -0.19 -0.04 0.93 0.38 2d9xA8 LEU 84 HD23 -0.27 0.05 -0.34 -0.04 0.89 0.28 2d9xA8 ARG 85 H -0.17 -0.02 0.13 -0.55 8.46 7.86 2d9xA8 ARG 85 HA -0.06 0.03 0.75 -0.75 4.34 4.31 2d9xA8 ARG 85 HB2 -0.25 0.06 -0.06 -0.04 1.90 1.60 2d9xA8 ARG 85 HB3 -0.11 -0.08 0.14 -0.04 1.80 1.71 2d9xA8 ARG 85 HG2 0.05 0.29 -0.29 -0.04 1.67 1.69 2d9xA8 ARG 85 HG3 -0.10 0.30 0.05 -0.04 1.67 1.88 2d9xA8 ARG 85 HD2 -0.53 -0.04 -0.02 -0.04 3.22 2.59 2d9xA8 ARG 85 HD3 -0.14 -0.02 -0.02 -0.04 3.22 3.00 2d9xA8 ALA 86 H 0.38 0.06 -0.14 -0.55 8.40 8.15 2d9xA8 ALA 86 HA 0.30 0.10 0.21 -0.75 4.34 4.20 2d9xA8 ALA 86 HB3 0.29 -0.04 -0.11 -0.04 1.41 1.50 2d9xA8 THR 87 H 0.20 0.02 0.12 -0.55 8.28 8.07 2d9xA8 THR 87 HA 0.18 0.29 0.75 -0.75 4.39 4.86 2d9xA8 THR 87 HB 0.21 0.08 0.11 -0.04 4.32 4.68 2d9xA8 THR 87 HG23 0.08 -0.03 -0.01 -0.04 1.22 1.23 2d9xA8 ASP 88 H -0.09 0.01 0.11 -0.55 8.40 7.88 2d9xA8 ASP 88 HA -0.75 0.29 0.68 -0.75 4.63 4.09 2d9xA8 ASP 88 HB2 -0.08 -0.03 0.02 -0.04 2.71 2.57 2d9xA8 ASP 88 HB3 -0.12 -0.10 0.08 -0.04 2.70 2.52 2d9xA8 ALA 89 H -0.38 0.29 0.10 -0.55 8.40 7.86 2d9xA8 ALA 89 HA 0.08 0.15 0.28 -0.75 4.34 4.09 2d9xA8 ALA 89 HB3 0.15 0.04 0.07 -0.04 1.41 1.64 2d9xA8 LYS 90 H -0.09 -0.01 -0.58 -0.55 8.42 7.19 2d9xA8 LYS 90 HA -0.01 0.19 0.59 -0.75 4.32 4.34 2d9xA8 LYS 90 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.77 2d9xA8 LYS 90 HB3 -0.03 0.07 0.01 -0.04 1.79 1.79 2d9xA8 LYS 90 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 2d9xA8 LYS 90 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2d9xA8 LYS 90 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 2d9xA8 LYS 90 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.67 2d9xA8 LYS 90 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2d9xA8 LYS 90 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.86 2d9xA8 GLU 91 H -0.06 0.16 -0.07 -0.55 8.60 8.07 2d9xA8 GLU 91 HA -0.04 0.15 0.54 -0.75 4.29 4.19 2d9xA8 GLU 91 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2d9xA8 GLU 91 HB3 0.06 -0.24 0.22 -0.04 1.99 1.98 2d9xA8 GLU 91 HG2 0.30 -0.05 0.06 -0.04 2.34 2.62 2d9xA8 GLU 91 HG3 0.40 0.00 -0.04 -0.04 2.34 2.67 2d9xA8 ARG 92 H 0.02 0.35 -0.33 -0.55 8.46 7.95 2d9xA8 ARG 92 HA 0.14 -0.01 0.37 -0.75 4.34 4.08 2d9xA8 ARG 92 HB2 0.13 -0.06 0.05 -0.04 1.90 1.98 2d9xA8 ARG 92 HB3 0.08 0.14 0.16 -0.04 1.80 2.15 2d9xA8 ARG 92 HG2 0.24 -0.10 -0.05 -0.04 1.67 1.72 2d9xA8 ARG 92 HG3 0.21 -0.08 0.15 -0.04 1.67 1.92 2d9xA8 ARG 92 HD2 0.05 -0.10 -0.51 -0.04 3.22 2.63 2d9xA8 ARG 92 HD3 0.14 0.17 0.01 -0.04 3.22 3.50 2d9xA8 GLN 93 H 0.04 0.32 -0.07 -0.55 8.47 8.20 2d9xA8 GLN 93 HA 0.00 0.06 0.33 -0.75 4.36 4.00 2d9xA8 GLN 93 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2d9xA8 GLN 93 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 2d9xA8 GLN 93 HG2 0.02 0.05 0.11 -0.04 2.40 2.54 2d9xA8 GLN 93 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 2d9xA8 GLN 93 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2d9xA8 GLN 93 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2d9xA8 HIS 94 H 0.05 0.16 -0.64 -0.55 8.41 7.44 2d9xA8 HIS 94 HA -0.13 0.03 0.35 -0.75 4.63 4.13 2d9xA8 HIS 94 HB2 -0.15 0.07 0.11 -0.04 3.26 3.25 2d9xA8 HIS 94 HB3 -0.27 0.14 0.15 -0.04 3.20 3.19 2d9xA8 HIS 94 HD2 -1.04 -0.00 -0.10 -0.04 6.97 5.79 2d9xA8 HIS 94 HE1 -0.21 0.01 -0.02 -0.04 7.75 7.49 2d9xA8 TRP 95 H -0.00 0.46 -0.05 -0.55 7.97 7.82 2d9xA8 TRP 95 HA -0.24 -0.02 0.30 -0.75 4.62 3.91 2d9xA8 TRP 95 HB2 -0.66 0.10 0.14 -0.04 3.23 2.78 2d9xA8 TRP 95 HB3 -0.70 0.00 -0.11 -0.04 3.23 2.38 2d9xA8 TRP 95 HD1 -0.04 0.03 -0.06 -0.04 7.22 7.11 2d9xA8 TRP 95 HE1 0.12 -0.06 -0.17 -0.04 10.20 10.06 2d9xA8 TRP 95 HE3 -0.09 -0.01 -0.08 -0.04 7.59 7.36 2d9xA8 TRP 95 HZ2 0.18 -0.06 -0.49 -0.04 7.44 7.04 2d9xA8 TRP 95 HZ3 0.02 -0.01 -0.12 -0.04 7.13 6.99 2d9xA8 TRP 95 HH2 0.11 0.05 -0.28 -0.04 7.19 7.03 2d9xA8 VAL 96 H -0.17 0.44 -0.12 -0.55 8.24 7.84 2d9xA8 VAL 96 HA -0.07 -0.02 0.28 -0.75 4.13 3.57 2d9xA8 VAL 96 HB -0.04 0.06 0.07 -0.04 2.12 2.17 2d9xA8 VAL 96 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 2d9xA8 VAL 96 HG23 -0.09 -0.03 -0.04 -0.04 0.95 0.74 2d9xA8 SER 97 H -0.09 0.60 -0.27 -0.55 8.46 8.16 2d9xA8 SER 97 HA -0.05 0.03 0.45 -0.75 4.49 4.16 2d9xA8 SER 97 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.96 2d9xA8 SER 97 HB3 -0.13 0.02 0.25 -0.04 3.93 4.02 2d9xA8 ARG 98 H -0.29 0.61 0.18 -0.55 8.46 8.41 2d9xA8 ARG 98 HA -0.20 -0.02 0.34 -0.75 4.34 3.72 2d9xA8 ARG 98 HB2 -0.45 0.05 0.10 -0.04 1.90 1.56 2d9xA8 ARG 98 HB3 -0.32 -0.06 -0.01 -0.04 1.80 1.37 2d9xA8 ARG 98 HG2 -0.92 0.12 0.12 -0.04 1.67 0.95 2d9xA8 ARG 98 HG3 -1.50 -0.08 -0.04 -0.04 1.67 0.01 2d9xA8 ARG 98 HD2 -0.25 -0.04 -0.00 -0.04 3.22 2.90 2d9xA8 ARG 98 HD3 -0.26 0.00 0.02 -0.04 3.22 2.95 2d9xA8 LEU 99 H -0.06 0.74 -0.25 -0.55 8.37 8.25 2d9xA8 LEU 99 HA 0.02 -0.06 0.42 -0.75 4.35 3.98 2d9xA8 LEU 99 HB2 0.04 0.16 0.05 -0.04 1.64 1.85 2d9xA8 LEU 99 HB3 0.05 -0.06 -0.05 -0.04 1.64 1.54 2d9xA8 LEU 99 HG 0.27 0.00 0.01 -0.04 1.64 1.88 2d9xA8 LEU 99 HD13 0.16 -0.03 -0.24 -0.04 0.93 0.78 2d9xA8 LEU 99 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 2d9xA8 GLN 100 H -0.02 0.61 0.00 -0.55 8.47 8.52 2d9xA8 GLN 100 HA 0.01 -0.07 0.39 -0.75 4.36 3.94 2d9xA8 GLN 100 HB2 -0.02 0.15 0.32 -0.04 2.15 2.56 2d9xA8 GLN 100 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.99 2d9xA8 GLN 100 HG2 0.01 -0.10 0.15 -0.04 2.40 2.42 2d9xA8 GLN 100 HG3 0.01 0.02 0.20 -0.04 2.39 2.57 2d9xA8 GLN 100 HE21 0.02 0.06 0.11 -0.04 6.97 7.12 2d9xA8 GLN 100 HE22 0.01 -0.06 0.01 -0.04 7.69 7.62 2d9xA8 ILE 101 H -0.03 0.45 -0.71 -0.55 8.25 7.41 2d9xA8 ILE 101 HA 0.01 0.06 0.60 -0.75 4.18 4.09 2d9xA8 ILE 101 HB -0.06 0.20 0.14 -0.04 1.89 2.13 2d9xA8 ILE 101 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.32 2d9xA8 ILE 101 HG13 -0.05 0.09 -0.15 -0.04 1.21 1.06 2d9xA8 ILE 101 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.66 2d9xA8 ILE 101 HD13 -0.09 -0.04 -0.12 -0.04 0.88 0.59 2d9xA8 CYS 102 H 0.00 0.52 0.16 -0.55 8.50 8.63 2d9xA8 CYS 102 HA 0.17 0.06 0.43 -0.75 4.58 4.49 2d9xA8 CYS 102 HB2 0.01 0.04 0.12 -0.04 2.97 3.10 2d9xA8 CYS 102 HB3 0.00 -0.01 0.13 -0.04 2.97 3.05 2d9xA8 THR 103 H 0.03 0.75 0.01 -0.55 8.28 8.53 2d9xA8 THR 103 HA 0.01 -0.08 0.17 -0.75 4.39 3.74 2d9xA8 THR 103 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2d9xA8 THR 103 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 2d9xA8 GLN 104 H 0.06 0.31 -0.45 -0.55 8.47 7.84 2d9xA8 GLN 104 HA 0.05 0.02 0.58 -0.75 4.36 4.25 2d9xA8 GLN 104 HB2 0.04 0.04 0.15 -0.04 2.15 2.33 2d9xA8 GLN 104 HB3 0.06 0.11 0.20 -0.04 2.02 2.35 2d9xA8 GLN 104 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.23 2d9xA8 GLN 104 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 2d9xA8 GLN 104 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 2d9xA8 GLN 104 HE22 0.03 -0.05 0.03 -0.04 7.69 7.65 2d9xA8 HIS 105 H 0.17 0.72 0.11 -0.55 8.41 8.86 2d9xA8 HIS 105 HA 0.00 -0.00 0.38 -0.75 4.63 4.25 2d9xA8 HIS 105 HB2 0.03 0.18 0.17 -0.04 3.26 3.60 2d9xA8 HIS 105 HB3 0.08 -0.02 0.06 -0.04 3.20 3.28 2d9xA8 HIS 105 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.82 2d9xA8 HIS 105 HE1 -0.02 -0.13 0.07 -0.04 7.75 7.63 2d9xA8 HIS 106 H 0.22 0.36 -0.74 -0.55 8.41 7.71 2d9xA8 HIS 106 HA -0.03 0.12 0.75 -0.75 4.63 4.72 2d9xA8 HIS 106 HB2 0.02 0.13 0.16 -0.04 3.26 3.54 2d9xA8 HIS 106 HB3 0.01 -0.08 0.06 -0.04 3.20 3.15 2d9xA8 HIS 106 HD2 0.01 -0.03 0.07 -0.04 6.97 6.97 2d9xA8 HIS 106 HE1 0.05 0.03 -0.02 -0.04 7.75 7.76 2d9xA8 THR 107 H 0.12 0.48 0.23 -0.55 8.28 8.56 2d9xA8 THR 107 HA 0.04 -0.05 0.36 -0.75 4.39 3.99 2d9xA8 THR 107 HB 0.04 -0.06 0.38 -0.04 4.32 4.63 2d9xA8 THR 107 HG23 0.02 0.03 0.01 -0.04 1.22 1.25 2d9xA8 GLU 108 H 0.01 0.50 -0.59 -0.55 8.60 7.97 2d9xA8 GLU 108 HA -0.01 -0.02 0.38 -0.75 4.29 3.88 2d9xA8 GLU 108 HB2 -0.03 0.16 0.04 -0.04 2.09 2.22 2d9xA8 GLU 108 HB3 -0.09 0.04 -0.01 -0.04 1.99 1.89 2d9xA8 GLU 108 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2d9xA8 GLU 108 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.24 2d9xA8 ALA 109 H -0.07 0.41 -0.04 -0.55 8.40 8.15 2d9xA8 ALA 109 HA -0.07 -0.05 0.37 -0.75 4.34 3.85 2d9xA8 ALA 109 HB3 -0.09 -0.01 0.12 -0.04 1.41 1.40 2d9xA8 ILE 110 H -0.01 0.20 -0.37 -0.55 8.25 7.53 2d9xA8 ILE 110 HA -0.00 -0.13 0.34 -0.75 4.18 3.64 2d9xA8 ILE 110 HB 0.00 0.28 0.14 -0.04 1.89 2.27 2d9xA8 ILE 110 HG12 0.02 0.07 0.00 -0.04 1.49 1.55 2d9xA8 ILE 110 HG13 0.02 -0.06 0.03 -0.04 1.21 1.15 2d9xA8 ILE 110 HG23 0.00 -0.06 -0.02 -0.04 0.93 0.81 2d9xA8 ILE 110 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2d9xA8 GLY 111 H -0.00 0.02 0.09 -0.55 8.43 7.99 2d9xA8 GLY 111 HA2 -0.01 0.17 0.67 -0.51 4.01 4.34 2d9xA8 GLY 111 HA3 -0.01 0.05 0.40 -0.51 4.01 3.95 2d9xA8 LYS 112 H -0.00 0.23 0.03 -0.55 8.42 8.13 2d9xA8 LYS 112 HA -0.00 0.17 0.98 -0.75 4.32 4.72 2d9xA8 LYS 112 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2d9xA8 LYS 112 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 2d9xA8 LYS 112 HG2 -0.00 0.08 -0.04 -0.04 1.46 1.45 2d9xA8 LYS 112 HG3 -0.00 -0.13 -0.23 -0.04 1.46 1.06 2d9xA8 LYS 112 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2d9xA8 LYS 112 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2d9xA8 LYS 112 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 2d9xA8 LYS 112 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2d9xA8 ASN 113 H -0.00 0.15 0.11 -0.55 8.53 8.25 2d9xA8 ASN 113 HA -0.00 0.10 0.64 -0.75 4.76 4.75 2d9xA8 ASN 113 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.94 2d9xA8 ASN 113 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.84 2d9xA8 ASN 113 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 2d9xA8 ASN 113 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 2d9xA8 ASN 114 H 0.00 0.19 0.22 -0.55 8.53 8.39 2d9xA8 ASN 114 HA 0.00 0.12 0.81 -0.75 4.76 4.94 2d9xA8 ASN 114 HB2 0.00 -0.00 0.08 -0.04 2.88 2.92 2d9xA8 ASN 114 HB3 0.00 0.07 0.05 -0.04 2.79 2.87 2d9xA8 ASN 114 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2d9xA8 ASN 114 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 2d9xA8 SER 115 H 0.00 0.11 0.16 -0.55 8.46 8.19 2d9xA8 SER 115 HA 0.00 0.13 0.74 -0.75 4.49 4.60 2d9xA8 SER 115 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 2d9xA8 SER 115 HB3 0.00 0.02 0.10 -0.04 3.93 4.02 2d9xA8 GLY 116 H 0.00 0.06 0.13 -0.55 8.43 8.08 2d9xA8 GLY 116 HA2 0.00 0.19 0.60 -0.51 4.01 4.29 2d9xA8 GLY 116 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 2d9xA8 PRO 117 HA -0.00 0.09 0.43 -0.51 4.44 4.46 2d9xA8 PRO 117 HB2 -0.00 0.00 0.15 -0.04 2.28 2.39 2d9xA8 PRO 117 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2d9xA8 PRO 117 HG2 -0.00 0.00 0.16 -0.04 2.03 2.15 2d9xA8 PRO 117 HG3 -0.00 0.05 0.11 -0.04 2.03 2.16 2d9xA8 PRO 117 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2d9xA8 PRO 117 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 2d9xA8 SER 118 H -0.00 0.40 0.32 -0.55 8.46 8.64 2d9xA8 SER 118 HA -0.00 0.14 0.83 -0.75 4.49 4.71 2d9xA8 SER 118 HB2 -0.00 -0.11 0.02 -0.04 3.95 3.81 2d9xA8 SER 118 HB3 -0.00 0.02 -0.28 -0.04 3.93 3.63 2d9xA8 SER 119 H -0.00 0.07 0.13 -0.55 8.46 8.11 2d9xA8 SER 119 HA -0.00 0.22 0.80 -0.75 4.49 4.75 2d9xA8 SER 119 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2d9xA8 SER 119 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 2d9xA8 GLY 120 H -0.00 0.01 0.05 -0.55 8.43 7.94 2d9xA8 GLY 120 HA2 -0.00 0.12 0.14 -0.51 4.01 3.76 2d9xA8 GLY 120 HA3 -0.00 0.15 0.27 -0.51 4.01 3.92