============================================================================= 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 1.356 -4.925 13.981 -99.200 -91.000 TYR 13 0.840 5.026 -14.648 12.780 -99.200 -91.000 TYR 17 0.840 7.269 -20.262 -4.715 -99.200 -91.000 TRP 24 1.040 3.616 -21.379 -1.186 -99.200 -91.000 TRP6 24 1.020 2.745 -19.253 -1.723 -99.200 -91.000 TYR 26 0.840 2.946 -19.931 8.052 -99.200 -91.000 PHE 28 1.000 6.078 -8.892 12.316 -99.200 -91.000 PHE 29 1.000 5.450 -10.770 4.500 -99.200 -91.000 TYR 40 0.840 10.589 -9.400 2.892 -99.200 -91.000 PHE 41 1.000 11.557 -5.986 9.610 -99.200 -91.000 HIS 70 0.900 -6.742 -19.759 3.668 -99.200 -91.000 PHE 72 1.000 -1.916 -11.742 0.380 -99.200 -91.000 TYR 82 0.840 7.286 -8.077 -2.659 -99.200 -91.000 HIS 94 0.900 -7.001 -6.809 8.637 -99.200 -91.000 TRP 95 1.040 -2.287 -9.319 5.934 -99.200 -91.000 TRP6 95 1.020 -0.722 -7.573 6.195 -99.200 -91.000 HIS 105 0.900 -5.774 7.870 3.362 -99.200 -91.000 HIS 106 0.900 0.520 5.810 2.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9xA4 GLY 1 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.60 2d9xA4 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.60 2d9xA4 SER 2 H 0.00 0.07 0.08 -0.55 8.46 8.07 2d9xA4 SER 2 HA 0.01 -0.02 0.32 -0.75 4.49 4.05 2d9xA4 SER 2 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2d9xA4 SER 2 HB3 0.01 -0.06 0.04 -0.04 3.93 3.89 2d9xA4 SER 3 H 0.01 -0.06 -0.45 -0.55 8.46 7.42 2d9xA4 SER 3 HA 0.08 0.17 0.73 -0.75 4.49 4.71 2d9xA4 SER 3 HB2 -0.01 -0.11 -0.02 -0.04 3.95 3.76 2d9xA4 SER 3 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 2d9xA4 GLY 4 H 0.16 0.23 0.17 -0.55 8.43 8.45 2d9xA4 GLY 4 HA2 0.03 0.10 0.94 -0.51 4.01 4.57 2d9xA4 GLY 4 HA3 0.05 0.05 0.26 -0.51 4.01 3.85 2d9xA4 SER 5 H 0.02 0.06 0.13 -0.55 8.46 8.12 2d9xA4 SER 5 HA 0.02 0.20 0.66 -0.75 4.49 4.62 2d9xA4 SER 5 HB2 0.01 -0.11 0.18 -0.04 3.95 3.98 2d9xA4 SER 5 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2d9xA4 SER 6 H 0.01 -0.01 0.11 -0.55 8.46 8.03 2d9xA4 SER 6 HA 0.01 0.03 0.40 -0.75 4.49 4.17 2d9xA4 SER 6 HB2 0.00 0.01 0.01 -0.04 3.95 3.94 2d9xA4 SER 6 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2d9xA4 GLY 7 H 0.01 0.16 0.18 -0.55 8.43 8.24 2d9xA4 GLY 7 HA2 -0.01 0.12 0.65 -0.51 4.01 4.25 2d9xA4 GLY 7 HA3 0.01 0.09 0.20 -0.51 4.01 3.80 2d9xA4 GLU 8 H -0.04 0.20 0.08 -0.55 8.60 8.30 2d9xA4 GLU 8 HA -0.03 0.07 0.81 -0.75 4.29 4.38 2d9xA4 GLU 8 HB2 -0.06 -0.01 0.18 -0.04 2.09 2.16 2d9xA4 GLU 8 HB3 -0.06 0.11 0.05 -0.04 1.99 2.05 2d9xA4 GLU 8 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2d9xA4 GLU 8 HG3 -0.02 -0.04 -0.08 -0.04 2.34 2.16 2d9xA4 ASN 9 H -0.06 0.12 0.19 -0.55 8.53 8.22 2d9xA4 ASN 9 HA -0.09 0.03 0.33 -0.75 4.76 4.27 2d9xA4 ASN 9 HB2 -0.26 -0.02 0.03 -0.04 2.88 2.59 2d9xA4 ASN 9 HB3 -0.11 0.09 0.17 -0.04 2.79 2.90 2d9xA4 ASN 9 HD21 0.04 -0.02 0.09 -0.04 7.03 7.10 2d9xA4 ASN 9 HD22 0.05 0.03 0.09 -0.04 7.74 7.87 2d9xA4 VAL 10 H -0.19 0.24 0.18 -0.55 8.24 7.92 2d9xA4 VAL 10 HA -0.45 0.16 0.86 -0.75 4.13 3.95 2d9xA4 VAL 10 HB -0.21 -0.07 0.08 -0.04 2.12 1.87 2d9xA4 VAL 10 HG13 -1.10 -0.01 -0.11 -0.04 0.97 -0.29 2d9xA4 VAL 10 HG23 -0.23 0.10 -0.26 -0.04 0.95 0.52 2d9xA4 TYR 11 H -0.19 0.27 0.19 -0.55 8.29 8.02 2d9xA4 TYR 11 HA 0.47 0.24 0.85 -0.75 4.56 5.37 2d9xA4 TYR 11 HB2 0.47 -0.01 0.09 -0.04 3.06 3.57 2d9xA4 TYR 11 HB3 0.16 -0.00 0.19 -0.04 2.98 3.29 2d9xA4 TYR 11 HD2 0.20 0.02 -0.01 -0.04 7.15 7.32 2d9xA4 TYR 11 HE2 0.09 0.02 -0.03 -0.04 6.85 6.88 2d9xA4 GLY 12 H 0.61 0.55 0.38 -0.55 8.43 9.41 2d9xA4 GLY 12 HA2 0.59 0.04 0.42 -0.51 4.01 4.55 2d9xA4 GLY 12 HA3 0.65 0.08 0.42 -0.51 4.01 4.64 2d9xA4 TYR 13 H 0.54 0.14 0.17 -0.55 8.29 8.59 2d9xA4 TYR 13 HA 0.46 0.35 0.94 -0.75 4.56 5.55 2d9xA4 TYR 13 HB2 0.16 -0.06 0.23 -0.04 3.06 3.34 2d9xA4 TYR 13 HB3 0.17 0.03 0.06 -0.04 2.98 3.19 2d9xA4 TYR 13 HD2 0.23 -0.06 -0.15 -0.04 7.15 7.13 2d9xA4 TYR 13 HE2 -0.09 -0.01 -0.04 -0.04 6.85 6.68 2d9xA4 LEU 14 H 0.45 0.49 0.38 -0.55 8.37 9.14 2d9xA4 LEU 14 HA 0.21 0.19 0.95 -0.75 4.35 4.95 2d9xA4 LEU 14 HB2 -0.81 0.03 -0.05 -0.04 1.64 0.76 2d9xA4 LEU 14 HB3 -0.36 -0.01 -0.02 -0.04 1.64 1.21 2d9xA4 LEU 14 HG -0.01 -0.07 -0.46 -0.04 1.64 1.06 2d9xA4 LEU 14 HD13 -1.48 0.00 -0.17 -0.04 0.93 -0.76 2d9xA4 LEU 14 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 2d9xA4 MET 15 H 0.01 0.36 0.24 -0.55 8.47 8.53 2d9xA4 MET 15 HA 0.06 0.30 0.73 -0.75 4.52 4.85 2d9xA4 MET 15 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.12 2d9xA4 MET 15 HB3 0.16 -0.01 -0.12 -0.04 2.03 2.02 2d9xA4 MET 15 HG2 -0.79 -0.04 -0.19 -0.04 2.63 1.56 2d9xA4 MET 15 HG3 -0.59 0.03 -0.11 -0.04 2.56 1.85 2d9xA4 MET 15 HE3 -0.17 0.01 -0.27 -0.04 2.10 1.63 2d9xA4 LYS 16 H 0.12 0.69 0.37 -0.55 8.42 9.05 2d9xA4 LYS 16 HA 0.02 0.37 1.03 -0.75 4.32 4.99 2d9xA4 LYS 16 HB2 0.23 -0.00 -0.16 -0.04 1.87 1.90 2d9xA4 LYS 16 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.63 2d9xA4 LYS 16 HG2 -0.17 -0.03 0.02 -0.04 1.46 1.24 2d9xA4 LYS 16 HG3 -0.05 0.03 -0.03 -0.04 1.46 1.37 2d9xA4 LYS 16 HD2 -0.29 -0.02 -0.15 -0.04 1.69 1.19 2d9xA4 LYS 16 HD3 -0.16 -0.00 -0.15 -0.04 1.68 1.33 2d9xA4 LYS 16 HE2 -0.52 0.01 -0.05 -0.04 2.99 2.38 2d9xA4 LYS 16 HE3 -0.68 -0.02 -0.12 -0.04 2.99 2.12 2d9xA4 TYR 17 H -0.21 0.28 0.18 -0.55 8.29 7.99 2d9xA4 TYR 17 HA -0.58 0.36 0.94 -0.75 4.56 4.53 2d9xA4 TYR 17 HB2 -0.93 -0.01 0.11 -0.04 3.06 2.18 2d9xA4 TYR 17 HB3 -0.46 -0.04 0.20 -0.04 2.98 2.65 2d9xA4 TYR 17 HD2 -1.29 -0.07 -0.21 -0.04 7.15 5.54 2d9xA4 TYR 17 HE2 -0.31 -0.14 -0.27 -0.04 6.85 6.08 2d9xA4 THR 18 H -0.36 0.27 0.10 -0.55 8.28 7.75 2d9xA4 THR 18 HA -0.11 0.12 0.52 -0.75 4.39 4.17 2d9xA4 THR 18 HB -0.10 0.03 -0.01 -0.04 4.32 4.20 2d9xA4 THR 18 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.92 2d9xA4 ASN 19 H -0.45 0.22 0.05 -0.55 8.53 7.80 2d9xA4 ASN 19 HA -0.05 0.21 0.47 -0.75 4.76 4.64 2d9xA4 ASN 19 HB2 -0.13 -0.11 -0.10 -0.04 2.88 2.50 2d9xA4 ASN 19 HB3 -0.07 -0.17 0.16 -0.04 2.79 2.66 2d9xA4 ASN 19 HD21 -0.04 0.03 0.06 -0.04 7.03 7.03 2d9xA4 ASN 19 HD22 -0.04 -0.09 0.13 -0.04 7.74 7.70 2d9xA4 LEU 20 H -0.03 0.16 0.13 -0.55 8.37 8.09 2d9xA4 LEU 20 HA 0.12 0.19 0.54 -0.75 4.35 4.44 2d9xA4 LEU 20 HB2 0.00 -0.08 0.19 -0.04 1.64 1.71 2d9xA4 LEU 20 HB3 0.03 0.07 -0.00 -0.04 1.64 1.70 2d9xA4 LEU 20 HG 0.11 0.04 -0.00 -0.04 1.64 1.75 2d9xA4 LEU 20 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2d9xA4 LEU 20 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 2d9xA4 VAL 21 H -0.05 0.05 0.05 -0.55 8.24 7.74 2d9xA4 VAL 21 HA -0.03 0.12 0.36 -0.75 4.13 3.83 2d9xA4 VAL 21 HB -0.02 0.02 0.10 -0.04 2.12 2.17 2d9xA4 VAL 21 HG13 -0.05 -0.01 0.03 -0.04 0.97 0.90 2d9xA4 VAL 21 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 2d9xA4 THR 22 H -0.11 -0.04 -0.26 -0.55 8.28 7.32 2d9xA4 THR 22 HA -0.07 0.08 0.31 -0.75 4.39 3.96 2d9xA4 THR 22 HB -0.22 -0.05 -0.14 -0.04 4.32 3.87 2d9xA4 THR 22 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.01 2d9xA4 GLY 23 H -0.40 0.11 -0.52 -0.55 8.43 7.06 2d9xA4 GLY 23 HA2 -0.59 0.08 0.33 -0.51 4.01 3.33 2d9xA4 GLY 23 HA3 -0.11 0.09 0.65 -0.51 4.01 4.14 2d9xA4 TRP 24 H 0.12 0.28 0.22 -0.55 7.97 8.05 2d9xA4 TRP 24 HA -0.20 0.32 0.96 -0.75 4.62 4.94 2d9xA4 TRP 24 HB2 -0.13 -0.01 0.03 -0.04 3.23 3.08 2d9xA4 TRP 24 HB3 -0.16 -0.05 -0.09 -0.04 3.23 2.88 2d9xA4 TRP 24 HD1 -0.04 -0.00 -0.08 -0.04 7.22 7.06 2d9xA4 TRP 24 HE1 0.12 -0.00 -0.09 -0.04 10.20 10.18 2d9xA4 TRP 24 HE3 -0.10 -0.05 -0.45 -0.04 7.59 6.95 2d9xA4 TRP 24 HZ2 -0.01 -0.03 -0.09 -0.04 7.44 7.28 2d9xA4 TRP 24 HZ3 -0.17 -0.02 -0.60 -0.04 7.13 6.30 2d9xA4 TRP 24 HH2 -0.12 -0.02 -0.16 -0.04 7.19 6.85 2d9xA4 GLN 25 H 0.04 0.59 0.33 -0.55 8.47 8.88 2d9xA4 GLN 25 HA 0.03 0.15 0.94 -0.75 4.36 4.72 2d9xA4 GLN 25 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2d9xA4 GLN 25 HB3 0.04 0.10 -0.00 -0.04 2.02 2.11 2d9xA4 GLN 25 HG2 0.00 0.14 -0.06 -0.04 2.40 2.43 2d9xA4 GLN 25 HG3 -0.07 -0.09 -0.35 -0.04 2.39 1.83 2d9xA4 GLN 25 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2d9xA4 GLN 25 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2d9xA4 TYR 26 H 0.16 0.13 0.15 -0.55 8.29 8.18 2d9xA4 TYR 26 HA 0.15 0.10 0.44 -0.75 4.56 4.49 2d9xA4 TYR 26 HB2 0.11 -0.02 0.14 -0.04 3.06 3.25 2d9xA4 TYR 26 HB3 0.14 0.01 -0.06 -0.04 2.98 3.04 2d9xA4 TYR 26 HD2 0.15 0.02 -0.16 -0.04 7.15 7.12 2d9xA4 TYR 26 HE2 0.11 0.03 -0.05 -0.04 6.85 6.90 2d9xA4 ARG 27 H 0.33 0.59 0.35 -0.55 8.46 9.18 2d9xA4 ARG 27 HA -0.01 0.23 0.70 -0.75 4.34 4.50 2d9xA4 ARG 27 HB2 0.26 0.01 -0.09 -0.04 1.90 2.04 2d9xA4 ARG 27 HB3 -0.00 0.04 -0.01 -0.04 1.80 1.79 2d9xA4 ARG 27 HG2 0.06 0.16 0.12 -0.04 1.67 1.97 2d9xA4 ARG 27 HG3 0.11 -0.02 -0.46 -0.04 1.67 1.26 2d9xA4 ARG 27 HD2 0.12 -0.03 -0.18 -0.04 3.22 3.10 2d9xA4 ARG 27 HD3 0.05 -0.05 -0.19 -0.04 3.22 3.00 2d9xA4 PHE 28 H 0.05 0.50 0.08 -0.55 8.34 8.42 2d9xA4 PHE 28 HA 0.08 0.15 0.91 -0.75 4.62 5.01 2d9xA4 PHE 28 HB2 -0.19 -0.12 -0.07 -0.04 3.15 2.72 2d9xA4 PHE 28 HB3 0.05 0.07 -0.08 -0.04 3.06 3.05 2d9xA4 PHE 28 HD2 0.30 0.01 -0.22 -0.04 7.28 7.33 2d9xA4 PHE 28 HE2 0.12 -0.01 -0.12 -0.04 7.38 7.33 2d9xA4 PHE 28 HZ -0.00 0.00 -0.08 -0.04 7.32 7.20 2d9xA4 PHE 29 H 0.27 0.59 0.40 -0.55 8.34 9.05 2d9xA4 PHE 29 HA -0.03 0.22 1.12 -0.75 4.62 5.19 2d9xA4 PHE 29 HB2 -0.07 -0.02 0.12 -0.04 3.15 3.15 2d9xA4 PHE 29 HB3 -0.10 0.04 -0.02 -0.04 3.06 2.95 2d9xA4 PHE 29 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.05 2d9xA4 PHE 29 HE2 -0.11 0.09 -0.23 -0.04 7.38 7.09 2d9xA4 PHE 29 HZ -0.20 0.01 -0.25 -0.04 7.32 6.84 2d9xA4 VAL 30 H 0.11 0.71 0.27 -0.55 8.24 8.78 2d9xA4 VAL 30 HA 0.24 0.14 1.05 -0.75 4.13 4.82 2d9xA4 VAL 30 HB 0.28 -0.02 0.04 -0.04 2.12 2.39 2d9xA4 VAL 30 HG13 0.29 0.03 -0.12 -0.04 0.97 1.12 2d9xA4 VAL 30 HG23 -0.18 -0.02 -0.38 -0.04 0.95 0.32 2d9xA4 LEU 31 H 0.25 0.68 0.36 -0.55 8.37 9.11 2d9xA4 LEU 31 HA 0.17 0.12 0.88 -0.75 4.35 4.76 2d9xA4 LEU 31 HB2 0.37 -0.00 0.04 -0.04 1.64 2.00 2d9xA4 LEU 31 HB3 0.13 0.03 0.23 -0.04 1.64 1.99 2d9xA4 LEU 31 HG 0.05 -0.01 -0.42 -0.04 1.64 1.21 2d9xA4 LEU 31 HD13 0.09 0.00 -0.11 -0.04 0.93 0.87 2d9xA4 LEU 31 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2d9xA4 ASN 32 H 0.07 0.40 0.22 -0.55 8.53 8.67 2d9xA4 ASN 32 HA 0.08 0.14 0.99 -0.75 4.76 5.22 2d9xA4 ASN 32 HB2 0.06 0.22 0.37 -0.04 2.88 3.50 2d9xA4 ASN 32 HB3 0.08 -0.26 0.11 -0.04 2.79 2.68 2d9xA4 ASN 32 HD21 0.08 -0.07 0.01 -0.04 7.03 7.02 2d9xA4 ASN 32 HD22 0.10 0.07 -0.02 -0.04 7.74 7.85 2d9xA4 ASN 33 H 0.07 0.18 0.14 -0.55 8.53 8.37 2d9xA4 ASN 33 HA 0.17 0.20 0.61 -0.75 4.76 4.98 2d9xA4 ASN 33 HB2 0.05 0.01 -0.10 -0.04 2.88 2.79 2d9xA4 ASN 33 HB3 0.07 -0.02 -0.03 -0.04 2.79 2.77 2d9xA4 ASN 33 HD21 0.09 -0.03 -0.33 -0.04 7.03 6.72 2d9xA4 ASN 33 HD22 0.11 0.12 -0.15 -0.04 7.74 7.78 2d9xA4 GLU 34 H 0.09 -0.03 0.06 -0.55 8.60 8.17 2d9xA4 GLU 34 HA 0.07 0.20 0.40 -0.75 4.29 4.20 2d9xA4 GLU 34 HB2 0.05 0.08 0.01 -0.04 2.09 2.19 2d9xA4 GLU 34 HB3 0.05 0.02 0.10 -0.04 1.99 2.13 2d9xA4 GLU 34 HG2 0.07 -0.10 0.11 -0.04 2.34 2.38 2d9xA4 GLU 34 HG3 0.08 -0.06 -0.02 -0.04 2.34 2.30 2d9xA4 ALA 35 H 0.12 -0.18 -0.33 -0.55 8.40 7.47 2d9xA4 ALA 35 HA 0.10 0.26 0.75 -0.75 4.34 4.69 2d9xA4 ALA 35 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.40 2d9xA4 GLY 36 H 0.10 -0.12 -0.12 -0.55 8.43 7.74 2d9xA4 GLY 36 HA2 -0.36 0.19 0.35 -0.51 4.01 3.68 2d9xA4 GLY 36 HA3 -0.09 0.20 0.84 -0.51 4.01 4.45 2d9xA4 LEU 37 H 0.02 -0.00 0.21 -0.55 8.37 8.05 2d9xA4 LEU 37 HA -0.01 0.21 0.97 -0.75 4.35 4.76 2d9xA4 LEU 37 HB2 0.04 -0.08 -0.01 -0.04 1.64 1.55 2d9xA4 LEU 37 HB3 0.03 0.03 -0.17 -0.04 1.64 1.49 2d9xA4 LEU 37 HG 0.02 0.08 -0.34 -0.04 1.64 1.36 2d9xA4 LEU 37 HD13 0.03 0.00 -0.14 -0.04 0.93 0.79 2d9xA4 LEU 37 HD23 0.01 -0.00 -0.24 -0.04 0.89 0.61 2d9xA4 LEU 38 H -0.01 0.59 0.22 -0.55 8.37 8.62 2d9xA4 LEU 38 HA 0.09 0.12 1.01 -0.75 4.35 4.82 2d9xA4 LEU 38 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 2d9xA4 LEU 38 HB3 -0.03 0.10 0.22 -0.04 1.64 1.89 2d9xA4 LEU 38 HG 0.16 0.06 -0.33 -0.04 1.64 1.49 2d9xA4 LEU 38 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.94 2d9xA4 LEU 38 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2d9xA4 GLU 39 H 0.11 0.53 0.36 -0.55 8.60 9.05 2d9xA4 GLU 39 HA 0.04 0.36 1.08 -0.75 4.29 5.02 2d9xA4 GLU 39 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 2d9xA4 GLU 39 HB3 -0.29 0.01 0.10 -0.04 1.99 1.76 2d9xA4 GLU 39 HG2 0.01 -0.03 -0.29 -0.04 2.34 1.99 2d9xA4 GLU 39 HG3 0.08 0.06 -0.09 -0.04 2.34 2.35 2d9xA4 TYR 40 H -0.54 0.28 0.23 -0.55 8.29 7.70 2d9xA4 TYR 40 HA -0.36 0.10 0.83 -0.75 4.56 4.38 2d9xA4 TYR 40 HB2 -1.24 0.08 -0.04 -0.04 3.06 1.82 2d9xA4 TYR 40 HB3 -0.87 0.02 -0.24 -0.04 2.98 1.85 2d9xA4 TYR 40 HD2 -0.28 0.03 -0.16 -0.04 7.15 6.70 2d9xA4 TYR 40 HE2 -0.08 -0.01 -0.17 -0.04 6.85 6.55 2d9xA4 PHE 41 H 0.20 0.51 0.26 -0.55 8.34 8.75 2d9xA4 PHE 41 HA -0.22 0.11 1.03 -0.75 4.62 4.80 2d9xA4 PHE 41 HB2 0.11 0.00 -0.06 -0.04 3.15 3.17 2d9xA4 PHE 41 HB3 -0.02 0.08 0.10 -0.04 3.06 3.19 2d9xA4 PHE 41 HD2 -0.01 0.06 -0.19 -0.04 7.28 7.09 2d9xA4 PHE 41 HE2 0.01 0.08 -0.07 -0.04 7.38 7.35 2d9xA4 PHE 41 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 2d9xA4 VAL 42 H 0.07 0.21 0.18 -0.55 8.24 8.16 2d9xA4 VAL 42 HA 0.03 0.09 0.40 -0.75 4.13 3.90 2d9xA4 VAL 42 HB 0.03 0.02 0.02 -0.04 2.12 2.16 2d9xA4 VAL 42 HG13 0.01 0.02 0.09 -0.04 0.97 1.05 2d9xA4 VAL 42 HG23 0.06 -0.00 0.04 -0.04 0.95 1.01 2d9xA4 ASN 43 H 0.13 0.17 -0.27 -0.55 8.53 8.02 2d9xA4 ASN 43 HA 0.02 0.13 0.40 -0.75 4.76 4.55 2d9xA4 ASN 43 HB2 0.04 -0.01 -0.23 -0.04 2.88 2.64 2d9xA4 ASN 43 HB3 0.07 -0.21 0.12 -0.04 2.79 2.73 2d9xA4 ASN 43 HD21 0.05 -0.10 -0.15 -0.04 7.03 6.79 2d9xA4 ASN 43 HD22 0.06 0.05 0.01 -0.04 7.74 7.81 2d9xA4 GLU 44 H 0.02 0.22 0.11 -0.55 8.60 8.40 2d9xA4 GLU 44 HA -0.43 0.15 0.38 -0.75 4.29 3.64 2d9xA4 GLU 44 HB2 -0.26 0.01 0.11 -0.04 2.09 1.91 2d9xA4 GLU 44 HB3 -0.16 0.04 0.00 -0.04 1.99 1.83 2d9xA4 GLU 44 HG2 -0.34 0.01 0.06 -0.04 2.34 2.02 2d9xA4 GLU 44 HG3 -0.75 0.01 0.01 -0.04 2.34 1.57 2d9xA4 GLN 45 H -0.03 0.08 -0.19 -0.55 8.47 7.79 2d9xA4 GLN 45 HA -0.05 0.13 0.42 -0.75 4.36 4.11 2d9xA4 GLN 45 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 2d9xA4 GLN 45 HB3 -0.00 0.04 -0.08 -0.04 2.02 1.94 2d9xA4 GLN 45 HG2 -0.02 0.02 0.14 -0.04 2.40 2.49 2d9xA4 GLN 45 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 2d9xA4 GLN 45 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 2d9xA4 GLN 45 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.67 2d9xA4 SER 46 H -0.02 0.25 -1.05 -0.55 8.46 7.10 2d9xA4 SER 46 HA -0.00 0.20 0.80 -0.75 4.49 4.73 2d9xA4 SER 46 HB2 0.08 0.05 0.14 -0.04 3.95 4.18 2d9xA4 SER 46 HB3 0.04 -0.01 -0.08 -0.04 3.93 3.83 2d9xA4 ARG 47 H -0.11 0.25 -0.32 -0.55 8.46 7.73 2d9xA4 ARG 47 HA -0.65 0.11 0.48 -0.75 4.34 3.53 2d9xA4 ARG 47 HB2 -0.12 0.01 0.15 -0.04 1.90 1.89 2d9xA4 ARG 47 HB3 -0.15 0.02 -0.05 -0.04 1.80 1.58 2d9xA4 ARG 47 HG2 -0.15 -0.03 0.05 -0.04 1.67 1.49 2d9xA4 ARG 47 HG3 -0.11 -0.01 0.06 -0.04 1.67 1.57 2d9xA4 ARG 47 HD2 -0.34 0.03 -0.00 -0.04 3.22 2.87 2d9xA4 ARG 47 HD3 0.19 -0.05 -0.04 -0.04 3.22 3.28 2d9xA4 ASN 48 H -0.08 0.07 -0.06 -0.55 8.53 7.92 2d9xA4 ASN 48 HA -0.03 0.10 0.37 -0.75 4.76 4.45 2d9xA4 ASN 48 HB2 -0.01 0.01 -0.05 -0.04 2.88 2.78 2d9xA4 ASN 48 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2d9xA4 ASN 48 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 2d9xA4 ASN 48 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 2d9xA4 GLN 49 H -0.02 -0.08 -1.07 -0.55 8.47 6.75 2d9xA4 GLN 49 HA 0.04 0.09 0.54 -0.75 4.36 4.28 2d9xA4 GLN 49 HB2 0.03 -0.12 -0.02 -0.04 2.15 2.00 2d9xA4 GLN 49 HB3 0.11 0.14 -0.07 -0.04 2.02 2.17 2d9xA4 GLN 49 HG2 0.05 0.04 0.10 -0.04 2.40 2.54 2d9xA4 GLN 49 HG3 0.03 0.00 0.06 -0.04 2.39 2.44 2d9xA4 GLN 49 HE21 0.02 0.10 0.04 -0.04 6.97 7.09 2d9xA4 GLN 49 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 2d9xA4 LYS 50 H 0.06 0.04 0.10 -0.55 8.42 8.06 2d9xA4 LYS 50 HA 0.11 0.15 0.48 -0.75 4.32 4.31 2d9xA4 LYS 50 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 2d9xA4 LYS 50 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2d9xA4 LYS 50 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2d9xA4 LYS 50 HG3 -0.03 0.16 -0.09 -0.04 1.46 1.46 2d9xA4 LYS 50 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2d9xA4 LYS 50 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 2d9xA4 LYS 50 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2d9xA4 LYS 50 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2d9xA4 PRO 51 HA -0.83 0.04 0.44 -0.51 4.44 3.57 2d9xA4 PRO 51 HB2 -0.57 -0.01 -0.01 -0.04 2.28 1.65 2d9xA4 PRO 51 HB3 -1.34 0.01 0.04 -0.04 2.02 0.69 2d9xA4 PRO 51 HG2 -0.14 0.01 0.05 -0.04 2.03 1.91 2d9xA4 PRO 51 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 2d9xA4 PRO 51 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 2d9xA4 PRO 51 HD3 0.24 0.27 0.20 -0.04 3.65 4.32 2d9xA4 ARG 52 H -0.62 0.22 0.35 -0.55 8.46 7.86 2d9xA4 ARG 52 HA -0.24 0.02 0.36 -0.75 4.34 3.72 2d9xA4 ARG 52 HB2 -1.41 0.05 0.12 -0.04 1.90 0.62 2d9xA4 ARG 52 HB3 -0.25 -0.02 0.06 -0.04 1.80 1.55 2d9xA4 ARG 52 HG2 -0.37 -0.04 0.24 -0.04 1.67 1.46 2d9xA4 ARG 52 HG3 -0.25 -0.02 0.02 -0.04 1.67 1.37 2d9xA4 ARG 52 HD2 -0.14 0.05 0.09 -0.04 3.22 3.18 2d9xA4 ARG 52 HD3 -0.10 -0.06 0.08 -0.04 3.22 3.11 2d9xA4 GLY 53 H -0.70 0.11 -0.35 -0.55 8.43 6.94 2d9xA4 GLY 53 HA2 -0.05 0.10 0.38 -0.51 4.01 3.93 2d9xA4 GLY 53 HA3 0.10 0.05 0.31 -0.51 4.01 3.96 2d9xA4 THR 54 H 0.06 0.22 0.14 -0.55 8.28 8.15 2d9xA4 THR 54 HA 0.09 0.40 1.03 -0.75 4.39 5.15 2d9xA4 THR 54 HB 0.02 -0.04 -0.16 -0.04 4.32 4.10 2d9xA4 THR 54 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.91 2d9xA4 LEU 55 H 0.00 0.66 0.28 -0.55 8.37 8.76 2d9xA4 LEU 55 HA -0.06 0.15 0.97 -0.75 4.35 4.66 2d9xA4 LEU 55 HB2 -0.55 -0.00 -0.10 -0.04 1.64 0.95 2d9xA4 LEU 55 HB3 -0.40 -0.03 0.07 -0.04 1.64 1.23 2d9xA4 LEU 55 HG -0.24 0.17 -0.17 -0.04 1.64 1.36 2d9xA4 LEU 55 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.61 2d9xA4 LEU 55 HD23 -0.75 0.02 -0.16 -0.04 0.89 -0.05 2d9xA4 GLN 56 H -0.05 0.14 0.14 -0.55 8.47 8.16 2d9xA4 GLN 56 HA -0.03 0.07 0.59 -0.75 4.36 4.24 2d9xA4 GLN 56 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 2d9xA4 GLN 56 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.01 2d9xA4 GLN 56 HG2 0.00 0.06 0.04 -0.04 2.40 2.46 2d9xA4 GLN 56 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 2d9xA4 GLN 56 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2d9xA4 GLN 56 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2d9xA4 LEU 57 H -0.05 0.29 0.32 -0.55 8.37 8.38 2d9xA4 LEU 57 HA -0.05 0.20 0.81 -0.75 4.35 4.56 2d9xA4 LEU 57 HB2 -0.11 0.12 0.08 -0.04 1.64 1.69 2d9xA4 LEU 57 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 2d9xA4 LEU 57 HG -0.06 0.06 -0.13 -0.04 1.64 1.47 2d9xA4 LEU 57 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2d9xA4 LEU 57 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 2d9xA4 ALA 58 H -0.02 0.07 0.17 -0.55 8.40 8.07 2d9xA4 ALA 58 HA 0.04 0.08 0.53 -0.75 4.34 4.23 2d9xA4 ALA 58 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2d9xA4 GLY 59 H 0.02 0.29 0.45 -0.55 8.43 8.64 2d9xA4 GLY 59 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 2d9xA4 GLY 59 HA3 0.01 0.08 0.69 -0.51 4.01 4.28 2d9xA4 ALA 60 H 0.00 0.31 0.22 -0.55 8.40 8.39 2d9xA4 ALA 60 HA -0.01 0.03 0.58 -0.75 4.34 4.18 2d9xA4 ALA 60 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 2d9xA4 VAL 61 H -0.00 0.16 -0.01 -0.55 8.24 7.85 2d9xA4 VAL 61 HA 0.01 0.18 0.83 -0.75 4.13 4.40 2d9xA4 VAL 61 HB 0.01 -0.07 -0.01 -0.04 2.12 2.01 2d9xA4 VAL 61 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 2d9xA4 VAL 61 HG23 0.01 0.04 -0.21 -0.04 0.95 0.74 2d9xA4 ILE 62 H 0.02 0.23 0.13 -0.55 8.25 8.08 2d9xA4 ILE 62 HA 0.06 0.22 1.06 -0.75 4.18 4.77 2d9xA4 ILE 62 HB 0.02 0.03 0.21 -0.04 1.89 2.10 2d9xA4 ILE 62 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 2d9xA4 ILE 62 HG13 0.05 0.02 -0.07 -0.04 1.21 1.16 2d9xA4 ILE 62 HG23 0.05 0.01 -0.07 -0.04 0.93 0.88 2d9xA4 ILE 62 HD13 0.02 -0.00 -0.21 -0.04 0.88 0.64 2d9xA4 SER 63 H 0.07 0.41 0.20 -0.55 8.46 8.59 2d9xA4 SER 63 HA 0.04 0.27 0.95 -0.75 4.49 5.01 2d9xA4 SER 63 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 2d9xA4 SER 63 HB3 0.03 -0.01 0.00 -0.04 3.93 3.92 2d9xA4 PRO 64 HA 0.17 -0.12 0.67 -0.51 4.44 4.64 2d9xA4 PRO 64 HB2 0.08 0.16 0.16 -0.04 2.28 2.63 2d9xA4 PRO 64 HB3 0.10 -0.07 0.13 -0.04 2.02 2.13 2d9xA4 PRO 64 HG2 0.04 0.05 0.15 -0.04 2.03 2.24 2d9xA4 PRO 64 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 2d9xA4 PRO 64 HD2 0.04 0.14 0.21 -0.04 3.68 4.03 2d9xA4 PRO 64 HD3 0.05 0.13 -0.13 -0.04 3.65 3.66 2d9xA4 SER 65 H 0.09 0.00 0.21 -0.55 8.46 8.21 2d9xA4 SER 65 HA 0.04 0.05 0.27 -0.75 4.49 4.09 2d9xA4 SER 65 HB2 0.04 0.04 0.06 -0.04 3.95 4.04 2d9xA4 SER 65 HB3 0.03 -0.05 -0.08 -0.04 3.93 3.80 2d9xA4 ASP 66 H 0.02 0.08 0.09 -0.55 8.40 8.04 2d9xA4 ASP 66 HA 0.02 0.29 0.77 -0.75 4.63 4.96 2d9xA4 ASP 66 HB2 0.02 -0.05 0.05 -0.04 2.71 2.68 2d9xA4 ASP 66 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 2d9xA4 GLU 67 H 0.01 0.01 -0.15 -0.55 8.60 7.93 2d9xA4 GLU 67 HA -0.00 0.16 0.59 -0.75 4.29 4.28 2d9xA4 GLU 67 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2d9xA4 GLU 67 HB3 -0.00 -0.11 0.12 -0.04 1.99 1.96 2d9xA4 GLU 67 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 2d9xA4 GLU 67 HG3 -0.01 0.03 -0.24 -0.04 2.34 2.07 2d9xA4 ASP 68 H -0.03 0.05 -0.05 -0.55 8.40 7.82 2d9xA4 ASP 68 HA -0.08 0.19 0.75 -0.75 4.63 4.75 2d9xA4 ASP 68 HB2 -0.15 0.10 -0.15 -0.04 2.71 2.48 2d9xA4 ASP 68 HB3 -0.16 -0.02 0.03 -0.04 2.70 2.51 2d9xA4 SER 69 H -0.14 0.15 0.07 -0.55 8.46 7.99 2d9xA4 SER 69 HA -0.01 0.11 0.27 -0.75 4.49 4.11 2d9xA4 SER 69 HB2 -0.65 -0.05 0.06 -0.04 3.95 3.26 2d9xA4 SER 69 HB3 0.00 -0.03 0.06 -0.04 3.93 3.93 2d9xA4 HIS 70 H -0.35 0.07 -0.36 -0.55 8.41 7.22 2d9xA4 HIS 70 HA 0.05 0.15 0.84 -0.75 4.63 4.92 2d9xA4 HIS 70 HB2 -0.06 0.10 0.02 -0.04 3.26 3.29 2d9xA4 HIS 70 HB3 0.06 -0.13 -0.19 -0.04 3.20 2.89 2d9xA4 HIS 70 HD2 -0.01 0.19 -0.17 -0.04 6.97 6.94 2d9xA4 HIS 70 HE1 0.02 0.02 0.05 -0.04 7.75 7.79 2d9xA4 THR 71 H 0.17 0.32 0.05 -0.55 8.28 8.27 2d9xA4 THR 71 HA -0.06 0.12 0.63 -0.75 4.39 4.31 2d9xA4 THR 71 HB 0.02 -0.03 -0.10 -0.04 4.32 4.17 2d9xA4 THR 71 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 2d9xA4 PHE 72 H -0.26 0.55 0.29 -0.55 8.34 8.37 2d9xA4 PHE 72 HA 0.02 -0.04 0.72 -0.75 4.62 4.57 2d9xA4 PHE 72 HB2 0.02 0.04 -0.00 -0.04 3.15 3.17 2d9xA4 PHE 72 HB3 0.03 0.09 -0.18 -0.04 3.06 2.96 2d9xA4 PHE 72 HD2 -0.01 -0.02 -0.37 -0.04 7.28 6.84 2d9xA4 PHE 72 HE2 -0.18 -0.04 -0.28 -0.04 7.38 6.84 2d9xA4 PHE 72 HZ -0.56 0.01 -0.25 -0.04 7.32 6.49 2d9xA4 THR 73 H 0.18 0.27 0.10 -0.55 8.28 8.28 2d9xA4 THR 73 HA -0.02 0.42 1.15 -0.75 4.39 5.18 2d9xA4 THR 73 HB 0.03 -0.04 0.01 -0.04 4.32 4.27 2d9xA4 THR 73 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 2d9xA4 VAL 74 H 0.08 0.40 0.29 -0.55 8.24 8.46 2d9xA4 VAL 74 HA 0.06 0.18 1.07 -0.75 4.13 4.69 2d9xA4 VAL 74 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 2d9xA4 VAL 74 HG13 -0.06 0.07 -0.11 -0.04 0.97 0.83 2d9xA4 VAL 74 HG23 0.16 0.01 -0.21 -0.04 0.95 0.87 2d9xA4 ASN 75 H 0.02 0.55 0.29 -0.55 8.53 8.85 2d9xA4 ASN 75 HA 0.01 0.16 0.68 -0.75 4.76 4.85 2d9xA4 ASN 75 HB2 0.01 0.16 0.25 -0.04 2.88 3.26 2d9xA4 ASN 75 HB3 0.00 -0.01 0.10 -0.04 2.79 2.85 2d9xA4 ASN 75 HD21 0.02 0.15 -0.00 -0.04 7.03 7.16 2d9xA4 ASN 75 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.63 2d9xA4 ALA 76 H -0.01 0.13 0.22 -0.55 8.40 8.20 2d9xA4 ALA 76 HA -0.04 0.21 0.78 -0.75 4.34 4.54 2d9xA4 ALA 76 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 2d9xA4 ALA 77 H -0.02 0.24 -0.14 -0.55 8.40 7.94 2d9xA4 ALA 77 HA -0.00 0.14 0.35 -0.75 4.34 4.08 2d9xA4 ALA 77 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2d9xA4 SER 78 H -0.01 0.01 -0.27 -0.55 8.46 7.65 2d9xA4 SER 78 HA 0.00 0.04 0.36 -0.75 4.49 4.15 2d9xA4 SER 78 HB2 0.00 -0.11 0.04 -0.04 3.95 3.84 2d9xA4 SER 78 HB3 0.01 0.05 -0.05 -0.04 3.93 3.89 2d9xA4 GLY 79 H 0.00 -0.07 -0.13 -0.55 8.43 7.69 2d9xA4 GLY 79 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 2d9xA4 GLY 79 HA3 0.00 0.13 0.78 -0.51 4.01 4.42 2d9xA4 GLU 80 H 0.01 0.23 0.24 -0.55 8.60 8.53 2d9xA4 GLU 80 HA 0.04 0.13 0.73 -0.75 4.29 4.43 2d9xA4 GLU 80 HB2 0.05 0.08 -0.18 -0.04 2.09 2.00 2d9xA4 GLU 80 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.93 2d9xA4 GLU 80 HG2 0.31 0.02 -0.22 -0.04 2.34 2.41 2d9xA4 GLU 80 HG3 0.10 -0.02 0.11 -0.04 2.34 2.48 2d9xA4 GLN 81 H 0.06 0.19 0.16 -0.55 8.47 8.33 2d9xA4 GLN 81 HA 0.07 0.29 0.89 -0.75 4.36 4.86 2d9xA4 GLN 81 HB2 0.02 0.00 -0.09 -0.04 2.15 2.04 2d9xA4 GLN 81 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 2d9xA4 GLN 81 HG2 0.02 0.02 -0.30 -0.04 2.40 2.10 2d9xA4 GLN 81 HG3 0.03 -0.04 -0.15 -0.04 2.39 2.20 2d9xA4 GLN 81 HE21 -0.05 -0.02 -0.18 -0.04 6.97 6.68 2d9xA4 GLN 81 HE22 -0.04 0.01 -0.08 -0.04 7.69 7.53 2d9xA4 TYR 82 H 0.15 0.19 0.12 -0.55 8.29 8.20 2d9xA4 TYR 82 HA -0.09 0.19 0.97 -0.75 4.56 4.88 2d9xA4 TYR 82 HB2 -0.04 0.09 0.18 -0.04 3.06 3.24 2d9xA4 TYR 82 HB3 -0.10 -0.02 -0.09 -0.04 2.98 2.72 2d9xA4 TYR 82 HD2 -0.06 -0.05 -0.54 -0.04 7.15 6.46 2d9xA4 TYR 82 HE2 -0.10 -0.00 -0.17 -0.04 6.85 6.53 2d9xA4 LYS 83 H -0.18 0.22 0.12 -0.55 8.42 8.03 2d9xA4 LYS 83 HA -0.09 0.15 0.85 -0.75 4.32 4.48 2d9xA4 LYS 83 HB2 -0.22 0.01 0.06 -0.04 1.87 1.67 2d9xA4 LYS 83 HB3 -0.31 -0.04 0.24 -0.04 1.79 1.64 2d9xA4 LYS 83 HG2 -0.58 -0.02 -0.13 -0.04 1.46 0.69 2d9xA4 LYS 83 HG3 0.10 0.05 -0.00 -0.04 1.46 1.56 2d9xA4 LYS 83 HD2 -0.58 0.01 -0.01 -0.04 1.69 1.06 2d9xA4 LYS 83 HD3 -0.38 0.00 -0.05 -0.04 1.68 1.21 2d9xA4 LYS 83 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2d9xA4 LYS 83 HE3 -0.20 0.00 -0.04 -0.04 2.99 2.71 2d9xA4 LEU 84 H -0.33 0.46 0.35 -0.55 8.37 8.31 2d9xA4 LEU 84 HA -0.05 0.49 1.03 -0.75 4.35 5.07 2d9xA4 LEU 84 HB2 -1.32 -0.03 -0.10 -0.04 1.64 0.15 2d9xA4 LEU 84 HB3 -0.53 -0.06 0.00 -0.04 1.64 1.01 2d9xA4 LEU 84 HG -0.18 -0.04 -0.44 -0.04 1.64 0.93 2d9xA4 LEU 84 HD13 -0.37 -0.01 -0.18 -0.04 0.93 0.33 2d9xA4 LEU 84 HD23 -0.20 0.08 -0.23 -0.04 0.89 0.50 2d9xA4 ARG 85 H -0.18 0.30 0.18 -0.55 8.46 8.22 2d9xA4 ARG 85 HA -0.22 0.03 0.69 -0.75 4.34 4.08 2d9xA4 ARG 85 HB2 -0.74 0.07 -0.12 -0.04 1.90 1.08 2d9xA4 ARG 85 HB3 -0.34 -0.07 0.02 -0.04 1.80 1.36 2d9xA4 ARG 85 HG2 -0.07 0.20 -0.38 -0.04 1.67 1.37 2d9xA4 ARG 85 HG3 -0.23 0.31 0.00 -0.04 1.67 1.71 2d9xA4 ARG 85 HD2 -0.92 -0.03 -0.07 -0.04 3.22 2.16 2d9xA4 ARG 85 HD3 -0.31 -0.05 -0.09 -0.04 3.22 2.73 2d9xA4 ALA 86 H 0.28 0.08 -0.10 -0.55 8.40 8.12 2d9xA4 ALA 86 HA 0.22 0.11 0.40 -0.75 4.34 4.32 2d9xA4 ALA 86 HB3 0.18 -0.02 -0.04 -0.04 1.41 1.49 2d9xA4 THR 87 H 0.16 0.11 0.16 -0.55 8.28 8.16 2d9xA4 THR 87 HA 0.18 0.18 0.48 -0.75 4.39 4.47 2d9xA4 THR 87 HB 0.18 0.11 0.20 -0.04 4.32 4.77 2d9xA4 THR 87 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.17 2d9xA4 ASP 88 H -0.14 0.03 -0.06 -0.55 8.40 7.68 2d9xA4 ASP 88 HA -1.10 0.26 0.59 -0.75 4.63 3.62 2d9xA4 ASP 88 HB2 -0.09 -0.07 -0.02 -0.04 2.71 2.49 2d9xA4 ASP 88 HB3 -0.11 -0.09 0.06 -0.04 2.70 2.51 2d9xA4 ALA 89 H -0.22 0.26 0.07 -0.55 8.40 7.97 2d9xA4 ALA 89 HA 0.16 0.17 0.25 -0.75 4.34 4.17 2d9xA4 ALA 89 HB3 0.15 0.04 0.06 -0.04 1.41 1.61 2d9xA4 LYS 90 H -0.05 -0.02 -0.56 -0.55 8.42 7.25 2d9xA4 LYS 90 HA 0.01 0.16 0.49 -0.75 4.32 4.23 2d9xA4 LYS 90 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.78 2d9xA4 LYS 90 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.79 2d9xA4 LYS 90 HG2 0.01 0.07 -0.02 -0.04 1.46 1.47 2d9xA4 LYS 90 HG3 0.00 -0.06 -0.00 -0.04 1.46 1.36 2d9xA4 LYS 90 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 2d9xA4 LYS 90 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2d9xA4 LYS 90 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2d9xA4 LYS 90 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2d9xA4 GLU 91 H -0.03 0.04 -0.05 -0.55 8.60 8.02 2d9xA4 GLU 91 HA 0.02 0.09 0.37 -0.75 4.29 4.00 2d9xA4 GLU 91 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 2d9xA4 GLU 91 HB3 0.04 -0.17 0.21 -0.04 1.99 2.04 2d9xA4 GLU 91 HG2 0.29 -0.09 0.05 -0.04 2.34 2.55 2d9xA4 GLU 91 HG3 0.41 0.04 -0.32 -0.04 2.34 2.43 2d9xA4 ARG 92 H 0.04 0.47 -0.31 -0.55 8.46 8.10 2d9xA4 ARG 92 HA 0.04 -0.06 0.28 -0.75 4.34 3.84 2d9xA4 ARG 92 HB2 0.14 -0.12 0.04 -0.04 1.90 1.92 2d9xA4 ARG 92 HB3 0.08 0.24 0.11 -0.04 1.80 2.18 2d9xA4 ARG 92 HG2 0.04 0.03 -0.33 -0.04 1.67 1.37 2d9xA4 ARG 92 HG3 0.16 -0.10 -0.10 -0.04 1.67 1.60 2d9xA4 ARG 92 HD2 0.13 0.17 0.05 -0.04 3.22 3.53 2d9xA4 ARG 92 HD3 0.16 -0.04 0.17 -0.04 3.22 3.48 2d9xA4 GLN 93 H 0.04 0.35 -0.11 -0.55 8.47 8.20 2d9xA4 GLN 93 HA 0.00 0.02 0.34 -0.75 4.36 3.97 2d9xA4 GLN 93 HB2 0.03 0.11 0.16 -0.04 2.15 2.40 2d9xA4 GLN 93 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 2d9xA4 GLN 93 HG2 0.03 0.14 0.18 -0.04 2.40 2.71 2d9xA4 GLN 93 HG3 0.02 -0.02 0.08 -0.04 2.39 2.43 2d9xA4 GLN 93 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2d9xA4 GLN 93 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 2d9xA4 HIS 94 H 0.09 0.34 -0.27 -0.55 8.41 8.02 2d9xA4 HIS 94 HA -0.10 -0.00 0.36 -0.75 4.63 4.14 2d9xA4 HIS 94 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.21 2d9xA4 HIS 94 HB3 -0.14 0.14 0.22 -0.04 3.20 3.38 2d9xA4 HIS 94 HD2 -0.90 -0.03 -0.19 -0.04 6.97 5.81 2d9xA4 HIS 94 HE1 -0.19 0.03 0.00 -0.04 7.75 7.55 2d9xA4 TRP 95 H 0.17 0.51 0.00 -0.55 7.97 8.11 2d9xA4 TRP 95 HA -0.07 -0.03 0.31 -0.75 4.62 4.08 2d9xA4 TRP 95 HB2 -0.35 0.10 0.11 -0.04 3.23 3.05 2d9xA4 TRP 95 HB3 -0.47 -0.01 -0.11 -0.04 3.23 2.60 2d9xA4 TRP 95 HD1 -0.01 -0.04 -0.14 -0.04 7.22 6.99 2d9xA4 TRP 95 HE1 0.10 -0.05 -0.18 -0.04 10.20 10.03 2d9xA4 TRP 95 HE3 -0.05 -0.02 -0.09 -0.04 7.59 7.38 2d9xA4 TRP 95 HZ2 0.18 -0.06 -0.36 -0.04 7.44 7.16 2d9xA4 TRP 95 HZ3 0.04 -0.00 -0.13 -0.04 7.13 6.99 2d9xA4 TRP 95 HH2 0.12 0.10 -0.28 -0.04 7.19 7.10 2d9xA4 VAL 96 H -0.09 0.57 -0.06 -0.55 8.24 8.11 2d9xA4 VAL 96 HA -0.08 -0.06 0.29 -0.75 4.13 3.52 2d9xA4 VAL 96 HB -0.04 0.11 0.09 -0.04 2.12 2.23 2d9xA4 VAL 96 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2d9xA4 VAL 96 HG23 -0.14 -0.02 -0.07 -0.04 0.95 0.68 2d9xA4 SER 97 H -0.07 0.75 -0.15 -0.55 8.46 8.44 2d9xA4 SER 97 HA -0.05 -0.01 0.42 -0.75 4.49 4.10 2d9xA4 SER 97 HB2 -0.07 0.07 0.13 -0.04 3.95 4.04 2d9xA4 SER 97 HB3 -0.16 -0.02 0.20 -0.04 3.93 3.91 2d9xA4 ARG 98 H -0.26 0.69 0.16 -0.55 8.46 8.50 2d9xA4 ARG 98 HA -0.19 -0.02 0.35 -0.75 4.34 3.74 2d9xA4 ARG 98 HB2 -0.30 0.07 0.15 -0.04 1.90 1.77 2d9xA4 ARG 98 HB3 -0.24 -0.06 -0.02 -0.04 1.80 1.43 2d9xA4 ARG 98 HG2 -0.80 0.09 0.10 -0.04 1.67 1.03 2d9xA4 ARG 98 HG3 -0.97 -0.08 -0.05 -0.04 1.67 0.53 2d9xA4 ARG 98 HD2 -0.26 0.02 0.01 -0.04 3.22 2.94 2d9xA4 ARG 98 HD3 -0.27 -0.02 0.04 -0.04 3.22 2.93 2d9xA4 LEU 99 H 0.00 0.77 -0.19 -0.55 8.37 8.40 2d9xA4 LEU 99 HA 0.04 -0.06 0.41 -0.75 4.35 3.98 2d9xA4 LEU 99 HB2 0.05 0.16 0.07 -0.04 1.64 1.88 2d9xA4 LEU 99 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.55 2d9xA4 LEU 99 HG 0.34 0.07 -0.01 -0.04 1.64 2.00 2d9xA4 LEU 99 HD13 0.10 -0.04 -0.25 -0.04 0.93 0.70 2d9xA4 LEU 99 HD23 0.24 -0.02 -0.07 -0.04 0.89 0.99 2d9xA4 GLN 100 H -0.01 0.71 0.05 -0.55 8.47 8.68 2d9xA4 GLN 100 HA 0.01 -0.08 0.38 -0.75 4.36 3.91 2d9xA4 GLN 100 HB2 -0.02 0.19 0.31 -0.04 2.15 2.59 2d9xA4 GLN 100 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 2d9xA4 GLN 100 HG2 0.01 -0.13 0.15 -0.04 2.40 2.38 2d9xA4 GLN 100 HG3 0.00 0.14 0.14 -0.04 2.39 2.63 2d9xA4 GLN 100 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 2d9xA4 GLN 100 HE22 0.01 -0.03 0.08 -0.04 7.69 7.70 2d9xA4 ILE 101 H -0.03 0.51 -0.61 -0.55 8.25 7.57 2d9xA4 ILE 101 HA 0.01 0.04 0.62 -0.75 4.18 4.09 2d9xA4 ILE 101 HB -0.06 0.20 0.14 -0.04 1.89 2.13 2d9xA4 ILE 101 HG12 -0.05 -0.04 -0.02 -0.04 1.49 1.34 2d9xA4 ILE 101 HG13 -0.05 0.07 -0.08 -0.04 1.21 1.10 2d9xA4 ILE 101 HG23 -0.08 -0.03 -0.00 -0.04 0.93 0.77 2d9xA4 ILE 101 HD13 -0.10 -0.04 -0.13 -0.04 0.88 0.57 2d9xA4 CYS 102 H -0.00 0.49 0.12 -0.55 8.50 8.56 2d9xA4 CYS 102 HA 0.15 0.06 0.47 -0.75 4.58 4.51 2d9xA4 CYS 102 HB2 -0.01 0.05 0.10 -0.04 2.97 3.07 2d9xA4 CYS 102 HB3 -0.04 -0.01 0.15 -0.04 2.97 3.03 2d9xA4 THR 103 H 0.00 0.72 0.05 -0.55 8.28 8.51 2d9xA4 THR 103 HA -0.01 -0.07 0.18 -0.75 4.39 3.73 2d9xA4 THR 103 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 2d9xA4 THR 103 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 2d9xA4 GLN 104 H 0.06 0.25 -0.62 -0.55 8.47 7.60 2d9xA4 GLN 104 HA 0.05 0.06 0.69 -0.75 4.36 4.40 2d9xA4 GLN 104 HB2 0.06 0.15 0.22 -0.04 2.15 2.53 2d9xA4 GLN 104 HB3 0.06 -0.00 0.02 -0.04 2.02 2.05 2d9xA4 GLN 104 HG2 0.03 0.07 0.06 -0.04 2.40 2.52 2d9xA4 GLN 104 HG3 0.03 -0.02 0.06 -0.04 2.39 2.41 2d9xA4 GLN 104 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2d9xA4 GLN 104 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2d9xA4 HIS 105 H 0.17 0.66 0.17 -0.55 8.41 8.87 2d9xA4 HIS 105 HA 0.02 -0.01 0.37 -0.75 4.63 4.27 2d9xA4 HIS 105 HB2 0.04 0.14 0.23 -0.04 3.26 3.64 2d9xA4 HIS 105 HB3 0.14 -0.02 0.09 -0.04 3.20 3.37 2d9xA4 HIS 105 HD2 0.01 0.00 -0.03 -0.04 6.97 6.91 2d9xA4 HIS 105 HE1 -0.01 0.04 0.12 -0.04 7.75 7.85 2d9xA4 HIS 106 H 0.23 0.25 -0.94 -0.55 8.41 7.41 2d9xA4 HIS 106 HA -0.05 0.14 0.75 -0.75 4.63 4.72 2d9xA4 HIS 106 HB2 0.02 0.11 0.10 -0.04 3.26 3.45 2d9xA4 HIS 106 HB3 0.00 -0.06 0.02 -0.04 3.20 3.12 2d9xA4 HIS 106 HD2 0.01 0.05 0.02 -0.04 6.97 7.02 2d9xA4 HIS 106 HE1 0.06 -0.04 0.07 -0.04 7.75 7.80 2d9xA4 THR 107 H 0.11 0.35 0.14 -0.55 8.28 8.34 2d9xA4 THR 107 HA 0.04 -0.04 0.41 -0.75 4.39 4.04 2d9xA4 THR 107 HB 0.04 -0.03 0.44 -0.04 4.32 4.73 2d9xA4 THR 107 HG23 0.03 0.02 0.08 -0.04 1.22 1.30 2d9xA4 GLU 108 H 0.02 0.66 -0.35 -0.55 8.60 8.39 2d9xA4 GLU 108 HA -0.01 -0.01 0.32 -0.75 4.29 3.84 2d9xA4 GLU 108 HB2 -0.01 0.07 -0.04 -0.04 2.09 2.07 2d9xA4 GLU 108 HB3 -0.08 0.06 -0.04 -0.04 1.99 1.89 2d9xA4 GLU 108 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 2d9xA4 GLU 108 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 2d9xA4 ALA 109 H -0.08 0.33 -0.19 -0.55 8.40 7.92 2d9xA4 ALA 109 HA -0.07 -0.04 0.31 -0.75 4.34 3.79 2d9xA4 ALA 109 HB3 -0.08 0.05 0.10 -0.04 1.41 1.43 2d9xA4 ILE 110 H -0.02 0.33 -0.59 -0.55 8.25 7.43 2d9xA4 ILE 110 HA -0.01 -0.12 0.46 -0.75 4.18 3.76 2d9xA4 ILE 110 HB 0.00 0.18 0.27 -0.04 1.89 2.30 2d9xA4 ILE 110 HG12 0.00 -0.08 0.02 -0.04 1.49 1.40 2d9xA4 ILE 110 HG13 0.00 0.06 0.06 -0.04 1.21 1.29 2d9xA4 ILE 110 HG23 0.00 -0.05 -0.03 -0.04 0.93 0.80 2d9xA4 ILE 110 HD13 0.02 -0.05 0.04 -0.04 0.88 0.85 2d9xA4 GLY 111 H -0.01 0.14 0.22 -0.55 8.43 8.23 2d9xA4 GLY 111 HA2 -0.01 0.17 0.89 -0.51 4.01 4.56 2d9xA4 GLY 111 HA3 -0.01 0.03 0.38 -0.51 4.01 3.91 2d9xA4 LYS 112 H -0.00 0.30 0.01 -0.55 8.42 8.17 2d9xA4 LYS 112 HA -0.00 0.14 0.76 -0.75 4.32 4.46 2d9xA4 LYS 112 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.80 2d9xA4 LYS 112 HB3 -0.00 0.08 -0.14 -0.04 1.79 1.69 2d9xA4 LYS 112 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2d9xA4 LYS 112 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.34 2d9xA4 LYS 112 HD2 -0.00 -0.00 -0.08 -0.04 1.69 1.57 2d9xA4 LYS 112 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 2d9xA4 LYS 112 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2d9xA4 LYS 112 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2d9xA4 ASN 113 H -0.00 0.19 0.06 -0.55 8.53 8.23 2d9xA4 ASN 113 HA -0.00 0.20 0.92 -0.75 4.76 5.13 2d9xA4 ASN 113 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.91 2d9xA4 ASN 113 HB3 -0.00 0.04 -0.01 -0.04 2.79 2.78 2d9xA4 ASN 113 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.05 2d9xA4 ASN 113 HD22 -0.00 0.00 0.07 -0.04 7.74 7.77 2d9xA4 ASN 114 H 0.00 0.31 -0.06 -0.55 8.53 8.23 2d9xA4 ASN 114 HA 0.00 0.14 0.89 -0.75 4.76 5.04 2d9xA4 ASN 114 HB2 0.00 -0.02 0.00 -0.04 2.88 2.82 2d9xA4 ASN 114 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 2d9xA4 ASN 114 HD21 0.00 0.03 0.09 -0.04 7.03 7.11 2d9xA4 ASN 114 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 2d9xA4 SER 115 H 0.00 0.17 0.11 -0.55 8.46 8.20 2d9xA4 SER 115 HA 0.00 0.24 0.91 -0.75 4.49 4.89 2d9xA4 SER 115 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.89 2d9xA4 SER 115 HB3 0.00 -0.05 0.11 -0.04 3.93 3.94 2d9xA4 GLY 116 H 0.00 0.21 0.14 -0.55 8.43 8.23 2d9xA4 GLY 116 HA2 0.00 0.08 0.47 -0.51 4.01 4.05 2d9xA4 GLY 116 HA3 0.00 0.09 0.30 -0.51 4.01 3.90 2d9xA4 PRO 117 HA 0.00 -0.02 0.48 -0.51 4.44 4.39 2d9xA4 PRO 117 HB2 0.00 0.06 -0.07 -0.04 2.28 2.23 2d9xA4 PRO 117 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 2d9xA4 PRO 117 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2d9xA4 PRO 117 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2d9xA4 PRO 117 HD2 0.00 0.14 0.23 -0.04 3.68 4.01 2d9xA4 PRO 117 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2d9xA4 SER 118 H 0.00 -0.01 0.20 -0.55 8.46 8.11 2d9xA4 SER 118 HA 0.00 0.29 0.92 -0.75 4.49 4.94 2d9xA4 SER 118 HB2 0.00 -0.07 0.18 -0.04 3.95 4.02 2d9xA4 SER 118 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 2d9xA4 SER 119 H 0.00 0.03 0.18 -0.55 8.46 8.13 2d9xA4 SER 119 HA 0.00 0.00 0.34 -0.75 4.49 4.08 2d9xA4 SER 119 HB2 0.00 -0.08 -0.27 -0.04 3.95 3.56 2d9xA4 SER 119 HB3 0.00 0.20 0.26 -0.04 3.93 4.36 2d9xA4 GLY 120 H 0.00 -0.01 -0.13 -0.55 8.43 7.74 2d9xA4 GLY 120 HA2 -0.00 0.19 0.43 -0.51 4.01 4.12 2d9xA4 GLY 120 HA3 0.00 0.11 0.06 -0.51 4.01 3.67