============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 -14.230 2.551 2.833 -99.200 -91.000 HIS 19 0.900 -3.973 -12.448 10.288 -99.200 -91.000 TYR 30 0.840 -3.912 -7.875 17.083 -99.200 -91.000 TRP 33 1.040 -2.890 -7.071 1.596 -99.200 -91.000 TRP6 33 1.020 -1.837 -6.333 -0.421 -99.200 -91.000 HIS 56 0.900 5.636 16.943 1.255 -99.200 -91.000 PHE 67 1.000 10.449 -5.291 -7.630 -99.200 -91.000 TYR 84 0.840 -7.545 5.576 -8.275 -99.200 -91.000 PHE 93 1.000 10.329 -0.147 -0.374 -99.200 -91.000 PHE 111 1.000 6.812 4.375 -0.074 -99.200 -91.000 TRP 125 1.040 -4.725 12.960 -5.790 -99.200 -91.000 TRP6 125 1.020 -5.810 13.121 -7.919 -99.200 -91.000 TYR 136 0.840 6.867 -11.741 -1.571 -99.200 -91.000 PHE 142 1.000 4.668 -13.298 5.684 -99.200 -91.000 PHE 146 1.000 4.058 0.005 8.408 -99.200 -91.000 PHE 149 1.000 -1.726 5.831 1.745 -99.200 -91.000 HIS 150 0.900 3.443 9.630 6.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xntA13 MET 1 H 0.02 0.00 0.06 -0.55 8.47 8.00 1xntA13 MET 1 HA 0.02 -0.03 0.21 -0.75 4.52 3.96 1xntA13 MET 1 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1xntA13 MET 1 HB3 0.02 0.00 -0.02 -0.04 2.03 1.98 1xntA13 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.63 1xntA13 MET 1 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 1xntA13 MET 1 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 1xntA13 PRO 2 HA 0.05 0.08 0.54 -0.51 4.44 4.60 1xntA13 PRO 2 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1xntA13 PRO 2 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1xntA13 PRO 2 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 1xntA13 PRO 2 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 1xntA13 PRO 2 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 1xntA13 PRO 2 HD3 0.02 0.07 0.17 -0.04 3.65 3.87 1xntA13 GLU 3 H 0.05 0.13 -0.03 -0.55 8.60 8.21 1xntA13 GLU 3 HA 0.14 0.14 0.91 -0.75 4.29 4.73 1xntA13 GLU 3 HB2 0.05 -0.02 0.01 -0.04 2.09 2.09 1xntA13 GLU 3 HB3 0.07 0.02 0.10 -0.04 1.99 2.14 1xntA13 GLU 3 HG2 0.05 0.08 -0.12 -0.04 2.34 2.31 1xntA13 GLU 3 HG3 0.04 -0.05 -0.10 -0.04 2.34 2.19 1xntA13 ILE 4 H 0.16 0.39 0.29 -0.55 8.25 8.54 1xntA13 ILE 4 HA 0.09 0.09 0.75 -0.75 4.18 4.36 1xntA13 ILE 4 HB 0.22 -0.03 -0.53 -0.04 1.89 1.51 1xntA13 ILE 4 HG12 0.08 0.06 -0.10 -0.04 1.49 1.48 1xntA13 ILE 4 HG13 0.11 -0.13 -0.85 -0.04 1.21 0.30 1xntA13 ILE 4 HG23 0.17 -0.00 -0.18 -0.04 0.93 0.87 1xntA13 ILE 4 HD13 0.08 0.01 -0.22 -0.04 0.88 0.71 1xntA13 ARG 5 H 0.08 0.13 0.12 -0.55 8.46 8.23 1xntA13 ARG 5 HA 0.07 0.19 0.94 -0.75 4.34 4.79 1xntA13 ARG 5 HB2 0.04 -0.03 0.04 -0.04 1.90 1.90 1xntA13 ARG 5 HB3 0.03 0.09 -0.01 -0.04 1.80 1.87 1xntA13 ARG 5 HG2 0.01 0.07 0.09 -0.04 1.67 1.80 1xntA13 ARG 5 HG3 0.02 -0.02 0.20 -0.04 1.67 1.83 1xntA13 ARG 5 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1xntA13 ARG 5 HD3 0.03 -0.07 -0.13 -0.04 3.22 3.01 1xntA13 LEU 6 H 0.03 0.21 0.19 -0.55 8.37 8.25 1xntA13 LEU 6 HA 0.06 0.09 0.75 -0.75 4.35 4.50 1xntA13 LEU 6 HB2 0.00 0.05 0.00 -0.04 1.64 1.66 1xntA13 LEU 6 HB3 0.00 0.05 -0.08 -0.04 1.64 1.57 1xntA13 LEU 6 HG -0.00 0.01 -0.19 -0.04 1.64 1.42 1xntA13 LEU 6 HD13 -0.02 0.05 -0.23 -0.04 0.93 0.69 1xntA13 LEU 6 HD23 0.20 -0.01 -0.26 -0.04 0.89 0.78 1xntA13 ARG 7 H -0.07 0.67 0.34 -0.55 8.46 8.84 1xntA13 ARG 7 HA -0.03 0.12 0.70 -0.75 4.34 4.37 1xntA13 ARG 7 HB2 -0.12 -0.08 -0.11 -0.04 1.90 1.55 1xntA13 ARG 7 HB3 -0.46 0.02 0.10 -0.04 1.80 1.41 1xntA13 ARG 7 HG2 -0.10 -0.01 -0.07 -0.04 1.67 1.45 1xntA13 ARG 7 HG3 0.03 -0.00 -0.20 -0.04 1.67 1.45 1xntA13 ARG 7 HD2 0.03 0.01 0.05 -0.04 3.22 3.26 1xntA13 ARG 7 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1xntA13 HIS 8 H -0.37 0.27 0.30 -0.55 8.41 8.06 1xntA13 HIS 8 HA -0.00 0.14 0.50 -0.75 4.63 4.51 1xntA13 HIS 8 HB2 -0.00 -0.01 0.01 -0.04 3.26 3.22 1xntA13 HIS 8 HB3 0.00 0.17 -0.13 -0.04 3.20 3.21 1xntA13 HIS 8 HD2 0.01 -0.07 -0.59 -0.04 6.97 6.27 1xntA13 HIS 8 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 1xntA13 VAL 9 H 0.11 0.17 0.05 -0.55 8.24 8.02 1xntA13 VAL 9 HA 0.02 0.03 0.66 -0.75 4.13 4.08 1xntA13 VAL 9 HB -0.05 -0.05 -0.09 -0.04 2.12 1.89 1xntA13 VAL 9 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 1xntA13 VAL 9 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.70 1xntA13 VAL 10 H 0.14 0.13 0.16 -0.55 8.24 8.12 1xntA13 VAL 10 HA 0.14 0.02 0.28 -0.75 4.13 3.81 1xntA13 VAL 10 HB 0.20 -0.01 -0.00 -0.04 2.12 2.26 1xntA13 VAL 10 HG13 0.06 0.05 -0.27 -0.04 0.97 0.77 1xntA13 VAL 10 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.82 1xntA13 SER 11 H 0.01 0.34 -0.00 -0.55 8.46 8.26 1xntA13 SER 11 HA 0.00 0.27 0.92 -0.75 4.49 4.92 1xntA13 SER 11 HB2 -0.03 -0.05 -0.07 -0.04 3.95 3.77 1xntA13 SER 11 HB3 -0.05 -0.08 -0.09 -0.04 3.93 3.67 1xntA13 CYS 12 H -0.00 0.29 0.15 -0.55 8.50 8.39 1xntA13 CYS 12 HA -0.03 -0.03 0.70 -0.75 4.58 4.46 1xntA13 CYS 12 HB2 0.06 -0.08 0.03 -0.04 2.97 2.94 1xntA13 CYS 12 HB3 -0.02 0.12 -0.17 -0.04 2.97 2.87 1xntA13 SER 13 H 0.12 0.77 0.15 -0.55 8.46 8.95 1xntA13 SER 13 HA 0.07 0.18 0.81 -0.75 4.49 4.80 1xntA13 SER 13 HB2 0.04 -0.08 -0.20 -0.04 3.95 3.67 1xntA13 SER 13 HB3 0.10 -0.07 0.26 -0.04 3.93 4.18 1xntA13 SER 14 H 0.20 0.10 -0.03 -0.55 8.46 8.19 1xntA13 SER 14 HA 0.11 -0.01 0.45 -0.75 4.49 4.28 1xntA13 SER 14 HB2 0.37 -0.16 0.09 -0.04 3.95 4.21 1xntA13 SER 14 HB3 -0.03 -0.06 0.24 -0.04 3.93 4.04 1xntA13 GLN 15 H 0.14 0.27 0.26 -0.55 8.47 8.59 1xntA13 GLN 15 HA 0.34 0.33 0.68 -0.75 4.36 4.95 1xntA13 GLN 15 HB2 0.21 0.13 0.10 -0.04 2.15 2.55 1xntA13 GLN 15 HB3 0.53 -0.03 0.20 -0.04 2.02 2.68 1xntA13 GLN 15 HG2 0.13 0.02 -0.03 -0.04 2.40 2.49 1xntA13 GLN 15 HG3 0.25 -0.33 -0.37 -0.04 2.39 1.90 1xntA13 GLN 15 HE21 0.11 -0.12 0.34 -0.04 6.97 7.26 1xntA13 GLN 15 HE22 0.07 0.08 0.08 -0.04 7.69 7.87 1xntA13 ASP 16 H 0.12 0.39 0.02 -0.55 8.40 8.39 1xntA13 ASP 16 HA 0.04 0.13 0.56 -0.75 4.63 4.60 1xntA13 ASP 16 HB2 0.03 0.25 -0.09 -0.04 2.71 2.86 1xntA13 ASP 16 HB3 0.07 -0.17 -0.18 -0.04 2.70 2.39 1xntA13 SER 17 H 0.04 0.09 0.06 -0.55 8.46 8.12 1xntA13 SER 17 HA 0.03 0.20 0.70 -0.75 4.49 4.67 1xntA13 SER 17 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1xntA13 SER 17 HB3 0.02 -0.08 0.15 -0.04 3.93 3.98 1xntA13 THR 18 H 0.03 0.07 0.09 -0.55 8.28 7.92 1xntA13 THR 18 HA -0.05 0.13 0.46 -0.75 4.39 4.18 1xntA13 THR 18 HB -0.18 0.08 0.02 -0.04 4.32 4.19 1xntA13 THR 18 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 1xntA13 HIS 19 H 0.12 0.05 -0.07 -0.55 8.41 7.96 1xntA13 HIS 19 HA 0.02 0.17 0.56 -0.75 4.63 4.63 1xntA13 HIS 19 HB2 -0.02 -0.06 0.11 -0.04 3.26 3.25 1xntA13 HIS 19 HB3 -0.01 0.14 0.13 -0.04 3.20 3.42 1xntA13 HIS 19 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 1xntA13 HIS 19 HE1 0.07 0.09 0.03 -0.04 7.75 7.90 1xntA13 CYS 20 H 0.05 0.57 -0.59 -0.55 8.50 7.98 1xntA13 CYS 20 HA 0.19 -0.01 0.42 -0.75 4.58 4.42 1xntA13 CYS 20 HB2 0.10 -0.19 0.12 -0.04 2.97 2.96 1xntA13 CYS 20 HB3 0.07 0.40 -0.10 -0.04 2.97 3.30 1xntA13 ALA 21 H 0.20 0.19 0.16 -0.55 8.40 8.40 1xntA13 ALA 21 HA -0.00 0.11 0.38 -0.75 4.34 4.07 1xntA13 ALA 21 HB3 -0.54 0.03 0.06 -0.04 1.41 0.92 1xntA13 GLU 22 H 0.02 0.10 -0.31 -0.55 8.60 7.87 1xntA13 GLU 22 HA -0.02 0.03 0.34 -0.75 4.29 3.88 1xntA13 GLU 22 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1xntA13 GLU 22 HB3 0.01 0.11 -0.08 -0.04 1.99 1.98 1xntA13 GLU 22 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 1xntA13 GLU 22 HG3 0.03 -0.15 0.09 -0.04 2.34 2.27 1xntA13 ASN 23 H 0.04 0.42 -0.78 -0.55 8.53 7.67 1xntA13 ASN 23 HA -0.03 0.04 0.30 -0.75 4.76 4.32 1xntA13 ASN 23 HB2 0.09 0.33 -0.14 -0.04 2.88 3.13 1xntA13 ASN 23 HB3 0.02 -0.09 -0.17 -0.04 2.79 2.51 1xntA13 ASN 23 HD21 0.02 -0.18 -0.05 -0.04 7.03 6.77 1xntA13 ASN 23 HD22 -0.06 0.48 0.25 -0.04 7.74 8.37 1xntA13 LEU 24 H 0.00 0.44 -0.64 -0.55 8.37 7.63 1xntA13 LEU 24 HA 0.05 0.10 0.23 -0.75 4.35 3.98 1xntA13 LEU 24 HB2 -0.05 0.01 -0.05 -0.04 1.64 1.51 1xntA13 LEU 24 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1xntA13 LEU 24 HG 0.02 0.02 -0.06 -0.04 1.64 1.57 1xntA13 LEU 24 HD13 -0.32 -0.06 -0.03 -0.04 0.93 0.48 1xntA13 LEU 24 HD23 0.11 -0.03 -0.15 -0.04 0.89 0.79 1xntA13 LEU 25 H -0.01 0.43 -0.51 -0.55 8.37 7.73 1xntA13 LEU 25 HA -0.01 -0.01 0.32 -0.75 4.35 3.90 1xntA13 LEU 25 HB2 -0.01 0.26 0.11 -0.04 1.64 1.96 1xntA13 LEU 25 HB3 -0.00 -0.02 -0.00 -0.04 1.64 1.57 1xntA13 LEU 25 HG 0.02 -0.01 0.04 -0.04 1.64 1.66 1xntA13 LEU 25 HD13 0.01 -0.06 -0.18 -0.04 0.93 0.65 1xntA13 LEU 25 HD23 0.00 -0.05 -0.12 -0.04 0.89 0.68 1xntA13 LYS 26 H -0.03 0.44 -0.76 -0.55 8.42 7.52 1xntA13 LYS 26 HA -0.03 0.14 0.82 -0.75 4.32 4.49 1xntA13 LYS 26 HB2 -0.13 0.00 0.18 -0.04 1.87 1.88 1xntA13 LYS 26 HB3 -0.09 -0.03 0.04 -0.04 1.79 1.67 1xntA13 LYS 26 HG2 -0.06 0.00 -0.11 -0.04 1.46 1.25 1xntA13 LYS 26 HG3 -0.10 -0.03 -0.02 -0.04 1.46 1.26 1xntA13 LYS 26 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.54 1xntA13 LYS 26 HD3 -0.03 0.15 -0.35 -0.04 1.68 1.41 1xntA13 LYS 26 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 1xntA13 LYS 26 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1xntA13 ALA 27 H -0.02 0.32 -0.27 -0.55 8.40 7.88 1xntA13 ALA 27 HA 0.03 0.09 0.45 -0.75 4.34 4.16 1xntA13 ALA 27 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1xntA13 ASP 28 H -0.04 0.06 -0.45 -0.55 8.40 7.44 1xntA13 ASP 28 HA -0.05 0.20 0.79 -0.75 4.63 4.81 1xntA13 ASP 28 HB2 -0.05 -0.05 0.01 -0.04 2.71 2.58 1xntA13 ASP 28 HB3 -0.02 -0.00 0.20 -0.04 2.70 2.84 1xntA13 THR 29 H -0.00 0.29 -0.37 -0.55 8.28 7.65 1xntA13 THR 29 HA 0.12 0.11 0.63 -0.75 4.39 4.49 1xntA13 THR 29 HB -0.14 -0.02 0.06 -0.04 4.32 4.19 1xntA13 THR 29 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1xntA13 TYR 30 H -0.29 0.12 0.16 -0.55 8.29 7.73 1xntA13 TYR 30 HA 0.05 0.09 0.36 -0.75 4.56 4.30 1xntA13 TYR 30 HB2 0.05 -0.04 0.20 -0.04 3.06 3.22 1xntA13 TYR 30 HB3 0.03 0.24 0.05 -0.04 2.98 3.25 1xntA13 TYR 30 HD2 0.04 0.01 -0.23 -0.04 7.15 6.94 1xntA13 TYR 30 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 1xntA13 ARG 31 H -0.10 0.20 0.22 -0.55 8.46 8.22 1xntA13 ARG 31 HA 0.11 0.15 0.91 -0.75 4.34 4.75 1xntA13 ARG 31 HB2 -0.11 0.14 0.05 -0.04 1.90 1.94 1xntA13 ARG 31 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 1xntA13 ARG 31 HG2 -0.74 -0.03 -0.67 -0.04 1.67 0.18 1xntA13 ARG 31 HG3 -0.52 -0.01 -0.05 -0.04 1.67 1.06 1xntA13 ARG 31 HD2 -0.21 0.00 -0.01 -0.04 3.22 2.96 1xntA13 ARG 31 HD3 -0.19 0.00 -0.08 -0.04 3.22 2.91 1xntA13 LYS 32 H 0.17 0.12 0.09 -0.55 8.42 8.25 1xntA13 LYS 32 HA 0.15 0.27 0.70 -0.75 4.32 4.69 1xntA13 LYS 32 HB2 0.05 -0.06 -0.12 -0.04 1.87 1.70 1xntA13 LYS 32 HB3 0.12 0.20 0.18 -0.04 1.79 2.25 1xntA13 LYS 32 HG2 0.15 0.27 0.03 -0.04 1.46 1.87 1xntA13 LYS 32 HG3 0.11 -0.19 -0.69 -0.04 1.46 0.65 1xntA13 LYS 32 HD2 0.05 -0.02 -0.13 -0.04 1.69 1.55 1xntA13 LYS 32 HD3 0.13 -0.06 -0.09 -0.04 1.68 1.62 1xntA13 LYS 32 HE2 0.11 -0.02 -0.09 -0.04 2.99 2.95 1xntA13 LYS 32 HE3 0.12 0.04 -0.15 -0.04 2.99 2.96 1xntA13 TRP 33 H 0.27 0.48 0.12 -0.55 7.97 8.30 1xntA13 TRP 33 HA 0.03 0.16 0.49 -0.75 4.62 4.54 1xntA13 TRP 33 HB2 0.02 0.00 -0.00 -0.04 3.23 3.21 1xntA13 TRP 33 HB3 0.03 -0.14 0.08 -0.04 3.23 3.16 1xntA13 TRP 33 HD1 0.02 0.01 -0.18 -0.04 7.22 7.04 1xntA13 TRP 33 HE1 0.02 0.07 0.24 -0.04 10.20 10.49 1xntA13 TRP 33 HE3 0.04 -0.04 -0.09 -0.04 7.59 7.45 1xntA13 TRP 33 HZ2 0.02 0.08 -0.08 -0.04 7.44 7.43 1xntA13 TRP 33 HZ3 0.05 -0.03 -0.15 -0.04 7.13 6.95 1xntA13 TRP 33 HH2 0.03 -0.07 -0.76 -0.04 7.19 6.35 1xntA13 ARG 34 H 0.06 0.23 0.04 -0.55 8.46 8.24 1xntA13 ARG 34 HA -0.38 0.14 0.45 -0.75 4.34 3.80 1xntA13 ARG 34 HB2 -0.10 0.04 -0.03 -0.04 1.90 1.77 1xntA13 ARG 34 HB3 -0.24 0.00 -0.22 -0.04 1.80 1.29 1xntA13 ARG 34 HG2 -0.40 -0.01 -0.25 -0.04 1.67 0.97 1xntA13 ARG 34 HG3 -0.12 -0.02 -0.99 -0.04 1.67 0.49 1xntA13 ARG 34 HD2 -0.39 -0.02 -0.16 -0.04 3.22 2.61 1xntA13 ARG 34 HD3 -0.28 -0.06 -0.11 -0.04 3.22 2.72 1xntA13 ALA 35 H -0.43 0.48 0.21 -0.55 8.40 8.12 1xntA13 ALA 35 HA -0.30 0.04 0.12 -0.75 4.34 3.45 1xntA13 ALA 35 HB3 -0.20 0.10 0.11 -0.04 1.41 1.37 1xntA13 ALA 36 H -0.01 -0.04 -0.07 -0.55 8.40 7.73 1xntA13 ALA 36 HA 0.01 -0.00 -0.04 -0.75 4.34 3.55 1xntA13 ALA 36 HB3 0.03 -0.05 0.06 -0.04 1.41 1.41 1xntA13 LYS 37 H -0.05 -0.00 -0.52 -0.55 8.42 7.30 1xntA13 LYS 37 HA -0.03 0.18 0.69 -0.75 4.32 4.41 1xntA13 LYS 37 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 1xntA13 LYS 37 HB3 -0.02 0.02 -0.15 -0.04 1.79 1.60 1xntA13 LYS 37 HG2 -0.05 0.01 -0.20 -0.04 1.46 1.19 1xntA13 LYS 37 HG3 -0.03 0.06 -0.10 -0.04 1.46 1.35 1xntA13 LYS 37 HD2 -0.01 -0.17 -0.25 -0.04 1.69 1.21 1xntA13 LYS 37 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 1xntA13 LYS 37 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1xntA13 LYS 37 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1xntA13 ALA 38 H -0.03 0.14 -0.06 -0.55 8.40 7.90 1xntA13 ALA 38 HA -0.05 0.08 0.07 -0.75 4.34 3.68 1xntA13 ALA 38 HB3 -0.02 0.06 -0.64 -0.04 1.41 0.76 1xntA13 GLY 39 H -0.07 -0.06 -0.26 -0.55 8.43 7.49 1xntA13 GLY 39 HA2 -0.10 0.28 -0.04 -0.51 4.01 3.64 1xntA13 GLY 39 HA3 -0.07 0.11 0.35 -0.51 4.01 3.89 1xntA13 GLU 40 H -0.22 -0.05 -0.23 -0.55 8.60 7.55 1xntA13 GLU 40 HA -0.24 0.03 0.19 -0.75 4.29 3.51 1xntA13 GLU 40 HB2 -0.91 -0.17 0.14 -0.04 2.09 1.11 1xntA13 GLU 40 HB3 -1.19 0.15 0.02 -0.04 1.99 0.92 1xntA13 GLU 40 HG2 0.05 0.05 -0.15 -0.04 2.34 2.24 1xntA13 GLU 40 HG3 -0.19 0.04 -0.02 -0.04 2.34 2.13 1xntA13 LYS 41 H -0.14 0.16 0.32 -0.55 8.42 8.21 1xntA13 LYS 41 HA -0.11 0.10 0.68 -0.75 4.32 4.24 1xntA13 LYS 41 HB2 -0.07 0.15 0.13 -0.04 1.87 2.04 1xntA13 LYS 41 HB3 -0.04 -0.06 0.19 -0.04 1.79 1.84 1xntA13 LYS 41 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1xntA13 LYS 41 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 1xntA13 LYS 41 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 1xntA13 LYS 41 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1xntA13 LYS 41 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 1xntA13 LYS 41 HE3 -0.03 0.05 0.03 -0.04 2.99 3.00 1xntA13 THR 42 H -0.04 0.15 0.12 -0.55 8.28 7.96 1xntA13 THR 42 HA 0.06 0.16 0.75 -0.75 4.39 4.61 1xntA13 THR 42 HB 0.06 0.04 0.03 -0.04 4.32 4.41 1xntA13 THR 42 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 1xntA13 ILE 43 H 0.08 0.47 0.23 -0.55 8.25 8.48 1xntA13 ILE 43 HA 0.10 0.29 1.10 -0.75 4.18 4.91 1xntA13 ILE 43 HB -0.11 0.08 0.05 -0.04 1.89 1.86 1xntA13 ILE 43 HG12 -0.08 -0.00 0.03 -0.04 1.49 1.40 1xntA13 ILE 43 HG13 0.15 -0.14 0.09 -0.04 1.21 1.27 1xntA13 ILE 43 HG23 -0.22 0.00 -0.03 -0.04 0.93 0.65 1xntA13 ILE 43 HD13 -1.26 0.02 -0.01 -0.04 0.88 -0.41 1xntA13 SER 44 H 0.30 0.48 0.09 -0.55 8.46 8.78 1xntA13 SER 44 HA 0.23 0.24 1.12 -0.75 4.49 5.31 1xntA13 SER 44 HB2 0.06 -0.10 -0.09 -0.04 3.95 3.78 1xntA13 SER 44 HB3 0.04 0.01 -0.03 -0.04 3.93 3.91 1xntA13 VAL 45 H -0.08 0.72 0.19 -0.55 8.24 8.52 1xntA13 VAL 45 HA -0.18 -0.06 0.72 -0.75 4.13 3.85 1xntA13 VAL 45 HB -1.38 0.06 -0.16 -0.04 2.12 0.60 1xntA13 VAL 45 HG13 -0.96 0.07 0.05 -0.04 0.97 0.08 1xntA13 VAL 45 HG23 -0.58 -0.01 -0.13 -0.04 0.95 0.20 1xntA13 VAL 46 H -0.10 0.31 -0.11 -0.55 8.24 7.79 1xntA13 VAL 46 HA -0.10 0.14 1.05 -0.75 4.13 4.46 1xntA13 VAL 46 HB -0.05 -0.19 0.15 -0.04 2.12 1.99 1xntA13 VAL 46 HG13 -0.11 0.01 -0.19 -0.04 0.97 0.64 1xntA13 VAL 46 HG23 -0.13 -0.02 -0.17 -0.04 0.95 0.58 1xntA13 LEU 47 H -0.02 0.44 0.36 -0.55 8.37 8.61 1xntA13 LEU 47 HA -0.01 0.09 0.88 -0.75 4.35 4.56 1xntA13 LEU 47 HB2 0.16 -0.01 -0.06 -0.04 1.64 1.68 1xntA13 LEU 47 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.59 1xntA13 LEU 47 HG -0.11 -0.03 -0.37 -0.04 1.64 1.09 1xntA13 LEU 47 HD13 0.05 0.03 -0.05 -0.04 0.93 0.93 1xntA13 LEU 47 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 1xntA13 GLN 48 H -0.04 0.46 0.34 -0.55 8.47 8.69 1xntA13 GLN 48 HA -0.02 0.16 1.12 -0.75 4.36 4.88 1xntA13 GLN 48 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.11 1xntA13 GLN 48 HB3 -0.75 -0.08 0.31 -0.04 2.02 1.46 1xntA13 GLN 48 HG2 -0.33 -0.03 -0.01 -0.04 2.40 1.98 1xntA13 GLN 48 HG3 -0.23 0.19 -0.23 -0.04 2.39 2.08 1xntA13 GLN 48 HE21 -0.01 0.17 0.11 -0.04 6.97 7.20 1xntA13 GLN 48 HE22 0.03 -0.26 -0.06 -0.04 7.69 7.36 1xntA13 LEU 49 H -0.01 0.48 0.18 -0.55 8.37 8.47 1xntA13 LEU 49 HA 0.03 0.11 0.60 -0.75 4.35 4.33 1xntA13 LEU 49 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 1xntA13 LEU 49 HB3 0.03 0.09 0.10 -0.04 1.64 1.81 1xntA13 LEU 49 HG -0.02 -0.11 -0.26 -0.04 1.64 1.21 1xntA13 LEU 49 HD13 -0.06 0.04 -0.20 -0.04 0.93 0.67 1xntA13 LEU 49 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.73 1xntA13 GLU 50 H 0.01 0.31 0.15 -0.55 8.60 8.53 1xntA13 GLU 50 HA -0.04 0.09 0.47 -0.75 4.29 4.06 1xntA13 GLU 50 HB2 0.00 0.01 0.18 -0.04 2.09 2.24 1xntA13 GLU 50 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.94 1xntA13 GLU 50 HG2 0.02 0.04 -0.09 -0.04 2.34 2.28 1xntA13 GLU 50 HG3 0.02 0.04 -0.10 -0.04 2.34 2.26 1xntA13 LYS 51 H -0.00 0.33 -0.84 -0.55 8.42 7.35 1xntA13 LYS 51 HA -0.00 -0.04 0.32 -0.75 4.32 3.85 1xntA13 LYS 51 HB2 -0.00 0.02 -0.09 -0.04 1.87 1.75 1xntA13 LYS 51 HB3 0.00 0.18 0.33 -0.04 1.79 2.27 1xntA13 LYS 51 HG2 0.02 0.05 -0.48 -0.04 1.46 1.01 1xntA13 LYS 51 HG3 0.02 -0.09 -0.23 -0.04 1.46 1.11 1xntA13 LYS 51 HD2 0.01 0.03 -0.23 -0.04 1.69 1.46 1xntA13 LYS 51 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.57 1xntA13 LYS 51 HE2 0.04 -0.11 -0.01 -0.04 2.99 2.88 1xntA13 LYS 51 HE3 0.04 0.13 -0.01 -0.04 2.99 3.11 1xntA13 GLU 52 H -0.01 0.11 0.07 -0.55 8.60 8.21 1xntA13 GLU 52 HA -0.01 0.22 0.34 -0.75 4.29 4.09 1xntA13 GLU 52 HB2 -0.03 -0.08 0.06 -0.04 2.09 2.00 1xntA13 GLU 52 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 1xntA13 GLU 52 HG2 -0.09 0.09 -0.91 -0.04 2.34 1.39 1xntA13 GLU 52 HG3 -0.03 -0.24 -0.22 -0.04 2.34 1.81 1xntA13 GLU 53 H -0.00 0.62 0.38 -0.55 8.60 9.05 1xntA13 GLU 53 HA -0.05 0.10 0.77 -0.75 4.29 4.35 1xntA13 GLU 53 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1xntA13 GLU 53 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.90 1xntA13 GLU 53 HG2 0.03 -0.03 -0.08 -0.04 2.34 2.22 1xntA13 GLU 53 HG3 0.01 0.09 -0.30 -0.04 2.34 2.09 1xntA13 GLN 54 H -0.02 0.07 0.09 -0.55 8.47 8.06 1xntA13 GLN 54 HA -0.00 0.36 0.51 -0.75 4.36 4.48 1xntA13 GLN 54 HB2 -0.01 -0.10 -0.00 -0.04 2.15 2.00 1xntA13 GLN 54 HB3 0.00 0.32 0.18 -0.04 2.02 2.48 1xntA13 GLN 54 HG2 -0.11 0.13 -0.75 -0.04 2.40 1.63 1xntA13 GLN 54 HG3 -0.09 -0.18 -0.21 -0.04 2.39 1.86 1xntA13 GLN 54 HE21 -0.04 0.06 0.05 -0.04 6.97 6.99 1xntA13 GLN 54 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 1xntA13 ILE 55 H 0.10 0.70 0.28 -0.55 8.25 8.78 1xntA13 ILE 55 HA 0.08 0.06 0.72 -0.75 4.18 4.29 1xntA13 ILE 55 HB 0.06 -0.03 0.00 -0.04 1.89 1.89 1xntA13 ILE 55 HG12 -0.14 -0.08 -0.17 -0.04 1.49 1.05 1xntA13 ILE 55 HG13 0.02 0.29 -0.51 -0.04 1.21 0.97 1xntA13 ILE 55 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1xntA13 ILE 55 HD13 0.21 0.04 -0.10 -0.04 0.88 0.98 1xntA13 HIS 56 H 0.15 0.31 0.32 -0.55 8.41 8.65 1xntA13 HIS 56 HA 0.05 0.18 0.90 -0.75 4.63 5.01 1xntA13 HIS 56 HB2 0.05 -0.07 -0.02 -0.04 3.26 3.19 1xntA13 HIS 56 HB3 0.08 0.08 0.07 -0.04 3.20 3.38 1xntA13 HIS 56 HD2 0.05 0.06 0.15 -0.04 6.97 7.18 1xntA13 HIS 56 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 1xntA13 SER 57 H 0.06 0.50 0.41 -0.55 8.46 8.89 1xntA13 SER 57 HA 0.03 0.10 0.61 -0.75 4.49 4.47 1xntA13 SER 57 HB2 0.22 -0.03 0.03 -0.04 3.95 4.14 1xntA13 SER 57 HB3 0.24 0.00 0.15 -0.04 3.93 4.27 1xntA13 VAL 58 H 0.13 0.43 0.29 -0.55 8.24 8.54 1xntA13 VAL 58 HA -0.29 0.11 0.87 -0.75 4.13 4.08 1xntA13 VAL 58 HB 0.12 -0.05 -0.07 -0.04 2.12 2.08 1xntA13 VAL 58 HG13 0.12 0.06 -0.03 -0.04 0.97 1.08 1xntA13 VAL 58 HG23 0.12 0.04 -0.27 -0.04 0.95 0.80 1xntA13 ASP 59 H 0.13 0.80 0.26 -0.55 8.40 9.04 1xntA13 ASP 59 HA 0.36 0.12 0.90 -0.75 4.63 5.25 1xntA13 ASP 59 HB2 0.58 0.00 -0.23 -0.04 2.71 3.02 1xntA13 ASP 59 HB3 0.38 -0.08 0.09 -0.04 2.70 3.05 1xntA13 ILE 60 H 0.33 0.62 0.22 -0.55 8.25 8.87 1xntA13 ILE 60 HA -0.18 0.20 1.06 -0.75 4.18 4.50 1xntA13 ILE 60 HB 0.45 0.05 0.10 -0.04 1.89 2.45 1xntA13 ILE 60 HG12 0.06 0.01 -0.15 -0.04 1.49 1.36 1xntA13 ILE 60 HG13 0.05 -0.00 -0.11 -0.04 1.21 1.11 1xntA13 ILE 60 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 1xntA13 ILE 60 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.53 1xntA13 GLY 61 H -1.38 0.51 0.09 -0.55 8.43 7.10 1xntA13 GLY 61 HA2 -0.49 -0.07 0.80 -0.51 4.01 3.74 1xntA13 GLY 61 HA3 -1.30 0.03 0.35 -0.51 4.01 2.57 1xntA13 ASN 62 H -0.25 0.06 0.06 -0.55 8.53 7.84 1xntA13 ASN 62 HA -0.05 0.03 0.49 -0.75 4.76 4.47 1xntA13 ASN 62 HB2 -0.17 0.05 -0.07 -0.04 2.88 2.64 1xntA13 ASN 62 HB3 -0.13 -0.07 -0.08 -0.04 2.79 2.47 1xntA13 ASN 62 HD21 -0.12 -0.18 -0.38 -0.04 7.03 6.31 1xntA13 ASN 62 HD22 -0.17 0.62 -0.43 -0.04 7.74 7.72 1xntA13 ASP 63 H -0.04 0.39 0.38 -0.55 8.40 8.59 1xntA13 ASP 63 HA -0.05 0.15 1.03 -0.75 4.63 5.01 1xntA13 ASP 63 HB2 0.11 -0.15 -0.22 -0.04 2.71 2.40 1xntA13 ASP 63 HB3 0.30 -0.00 0.08 -0.04 2.70 3.03 1xntA13 GLY 64 H -0.20 0.14 -0.04 -0.55 8.43 7.78 1xntA13 GLY 64 HA2 -0.38 0.10 0.52 -0.51 4.01 3.74 1xntA13 GLY 64 HA3 -0.53 0.09 0.80 -0.51 4.01 3.86 1xntA13 SER 65 H -0.31 0.12 -0.52 -0.55 8.46 7.20 1xntA13 SER 65 HA -0.70 0.07 0.19 -0.75 4.49 3.29 1xntA13 SER 65 HB2 0.02 -0.11 -0.03 -0.04 3.95 3.79 1xntA13 SER 65 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1xntA13 ALA 66 H -0.09 0.05 0.02 -0.55 8.40 7.83 1xntA13 ALA 66 HA -0.14 -0.12 0.71 -0.75 4.34 4.03 1xntA13 ALA 66 HB3 -0.65 0.08 -0.11 -0.04 1.41 0.69 1xntA13 PHE 67 H -0.23 0.40 0.31 -0.55 8.34 8.27 1xntA13 PHE 67 HA -0.13 0.33 0.68 -0.75 4.62 4.74 1xntA13 PHE 67 HB2 0.02 0.00 0.30 -0.04 3.15 3.44 1xntA13 PHE 67 HB3 -0.02 -0.07 -0.06 -0.04 3.06 2.87 1xntA13 PHE 67 HD2 -0.04 -0.00 -0.23 -0.04 7.28 6.96 1xntA13 PHE 67 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.27 1xntA13 PHE 67 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 1xntA13 VAL 68 H 0.05 0.40 0.25 -0.55 8.24 8.39 1xntA13 VAL 68 HA 0.17 0.29 1.04 -0.75 4.13 4.88 1xntA13 VAL 68 HB 0.41 0.02 0.14 -0.04 2.12 2.66 1xntA13 VAL 68 HG13 0.16 0.00 -0.17 -0.04 0.97 0.92 1xntA13 VAL 68 HG23 0.31 0.04 -0.32 -0.04 0.95 0.94 1xntA13 GLU 69 H 0.09 0.71 0.30 -0.55 8.60 9.15 1xntA13 GLU 69 HA -0.00 0.43 0.60 -0.75 4.29 4.56 1xntA13 GLU 69 HB2 0.01 -0.09 -0.04 -0.04 2.09 1.93 1xntA13 GLU 69 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1xntA13 GLU 69 HG2 -0.04 -0.06 -0.24 -0.04 2.34 1.96 1xntA13 GLU 69 HG3 -0.04 0.24 -0.04 -0.04 2.34 2.46 1xntA13 VAL 70 H -0.07 0.74 0.25 -0.55 8.24 8.61 1xntA13 VAL 70 HA -0.06 0.37 1.06 -0.75 4.13 4.74 1xntA13 VAL 70 HB -0.16 -0.03 0.10 -0.04 2.12 1.99 1xntA13 VAL 70 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.71 1xntA13 VAL 70 HG23 -0.17 0.04 -0.31 -0.04 0.95 0.47 1xntA13 LEU 71 H -0.09 0.51 0.32 -0.55 8.37 8.56 1xntA13 LEU 71 HA -0.12 -0.01 1.03 -0.75 4.35 4.49 1xntA13 LEU 71 HB2 -0.12 0.05 0.03 -0.04 1.64 1.56 1xntA13 LEU 71 HB3 -0.03 -0.01 -0.11 -0.04 1.64 1.46 1xntA13 LEU 71 HG -0.09 0.00 -0.56 -0.04 1.64 0.95 1xntA13 LEU 71 HD13 -0.07 0.04 -0.27 -0.04 0.93 0.59 1xntA13 LEU 71 HD23 -0.06 -0.00 -0.25 -0.04 0.89 0.54 1xntA13 VAL 72 H -0.27 0.50 0.39 -0.55 8.24 8.31 1xntA13 VAL 72 HA -0.26 0.29 1.06 -0.75 4.13 4.47 1xntA13 VAL 72 HB -1.57 0.05 0.08 -0.04 2.12 0.64 1xntA13 VAL 72 HG13 -0.28 0.01 -0.15 -0.04 0.97 0.51 1xntA13 VAL 72 HG23 -0.76 -0.02 0.10 -0.04 0.95 0.22 1xntA13 GLY 73 H -0.34 0.46 0.36 -0.55 8.43 8.37 1xntA13 GLY 73 HA2 -0.69 0.09 0.45 -0.51 4.01 3.35 1xntA13 GLY 73 HA3 -1.60 0.07 0.39 -0.51 4.01 2.35 1xntA13 SER 74 H -0.08 0.22 0.24 -0.55 8.46 8.30 1xntA13 SER 74 HA 0.07 -0.01 1.07 -0.75 4.49 4.87 1xntA13 SER 74 HB2 0.08 0.22 0.11 -0.04 3.95 4.33 1xntA13 SER 74 HB3 0.07 0.00 0.16 -0.04 3.93 4.12 1xntA13 SER 75 H 0.03 0.19 0.12 -0.55 8.46 8.26 1xntA13 SER 75 HA 0.05 0.11 0.37 -0.75 4.49 4.27 1xntA13 SER 75 HB2 0.05 0.09 0.06 -0.04 3.95 4.11 1xntA13 SER 75 HB3 0.05 0.02 0.03 -0.04 3.93 3.99 1xntA13 ALA 76 H 0.01 -0.12 -0.52 -0.55 8.40 7.24 1xntA13 ALA 76 HA 0.01 0.12 0.34 -0.75 4.34 4.06 1xntA13 ALA 76 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 1xntA13 GLY 77 H 0.02 0.01 -0.04 -0.55 8.43 7.87 1xntA13 GLY 77 HA2 0.02 0.10 0.36 -0.51 4.01 3.99 1xntA13 GLY 77 HA3 0.03 -0.06 0.35 -0.51 4.01 3.81 1xntA13 GLY 78 H 0.04 0.09 -0.04 -0.55 8.43 7.98 1xntA13 GLY 78 HA2 0.11 -0.03 0.23 -0.51 4.01 3.82 1xntA13 GLY 78 HA3 0.06 0.20 0.27 -0.51 4.01 4.02 1xntA13 ALA 79 H 0.06 -0.05 -0.35 -0.55 8.40 7.52 1xntA13 ALA 79 HA 0.03 0.16 0.34 -0.75 4.34 4.11 1xntA13 ALA 79 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.36 1xntA13 GLY 80 H 0.08 0.05 -0.25 -0.55 8.43 7.77 1xntA13 GLY 80 HA2 0.02 0.18 0.18 -0.51 4.01 3.88 1xntA13 GLY 80 HA3 0.02 0.07 0.40 -0.51 4.01 3.99 1xntA13 GLU 81 H -0.02 0.26 0.02 -0.55 8.60 8.31 1xntA13 GLU 81 HA -0.18 0.16 0.63 -0.75 4.29 4.15 1xntA13 GLU 81 HB2 -0.06 0.05 0.05 -0.04 2.09 2.09 1xntA13 GLU 81 HB3 -0.12 0.01 0.10 -0.04 1.99 1.93 1xntA13 GLU 81 HG2 -0.10 -0.00 -0.11 -0.04 2.34 2.09 1xntA13 GLU 81 HG3 -0.05 -0.08 -0.21 -0.04 2.34 1.96 1xntA13 GLN 82 H 0.02 0.05 -0.64 -0.55 8.47 7.36 1xntA13 GLN 82 HA -0.01 0.22 0.71 -0.75 4.36 4.53 1xntA13 GLN 82 HB2 0.01 -0.03 -0.10 -0.04 2.15 1.98 1xntA13 GLN 82 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 1xntA13 GLN 82 HG2 -0.02 0.11 -0.55 -0.04 2.40 1.89 1xntA13 GLN 82 HG3 -0.01 0.01 -0.14 -0.04 2.39 2.21 1xntA13 GLN 82 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1xntA13 GLN 82 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1xntA13 ASP 83 H 0.16 0.12 -0.17 -0.55 8.40 7.96 1xntA13 ASP 83 HA 0.06 0.30 0.83 -0.75 4.63 5.06 1xntA13 ASP 83 HB2 0.07 -0.02 -0.05 -0.04 2.71 2.67 1xntA13 ASP 83 HB3 0.14 -0.05 0.09 -0.04 2.70 2.84 1xntA13 TYR 84 H 0.18 0.06 -0.40 -0.55 8.29 7.57 1xntA13 TYR 84 HA -0.23 0.20 0.93 -0.75 4.56 4.70 1xntA13 TYR 84 HB2 -0.14 -0.05 -0.15 -0.04 3.06 2.68 1xntA13 TYR 84 HB3 -0.26 -0.03 0.05 -0.04 2.98 2.70 1xntA13 TYR 84 HD2 -0.15 -0.20 -0.67 -0.04 7.15 6.09 1xntA13 TYR 84 HE2 -0.06 0.01 -0.44 -0.04 6.85 6.32 1xntA13 GLU 85 H -0.34 0.58 0.32 -0.55 8.60 8.61 1xntA13 GLU 85 HA -0.11 0.19 0.89 -0.75 4.29 4.51 1xntA13 GLU 85 HB2 -0.12 0.06 -0.01 -0.04 2.09 1.97 1xntA13 GLU 85 HB3 -0.50 0.01 -0.06 -0.04 1.99 1.40 1xntA13 GLU 85 HG2 -0.13 0.00 -0.10 -0.04 2.34 2.07 1xntA13 GLU 85 HG3 -0.32 -0.10 -0.19 -0.04 2.34 1.69 1xntA13 VAL 86 H -0.07 0.20 0.05 -0.55 8.24 7.86 1xntA13 VAL 86 HA -0.08 0.02 0.35 -0.75 4.13 3.67 1xntA13 VAL 86 HB -0.04 0.01 0.16 -0.04 2.12 2.20 1xntA13 VAL 86 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.72 1xntA13 VAL 86 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.87 1xntA13 LEU 87 H -0.14 0.16 0.56 -0.55 8.37 8.40 1xntA13 LEU 87 HA -0.07 -0.09 0.45 -0.75 4.35 3.88 1xntA13 LEU 87 HB2 -0.20 -0.08 0.09 -0.04 1.64 1.41 1xntA13 LEU 87 HB3 -0.12 0.10 0.10 -0.04 1.64 1.68 1xntA13 LEU 87 HG -0.03 -0.03 -0.05 -0.04 1.64 1.49 1xntA13 LEU 87 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 1xntA13 LEU 87 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 1xntA13 LEU 88 H -0.08 0.52 0.19 -0.55 8.37 8.45 1xntA13 LEU 88 HA -0.00 0.29 1.02 -0.75 4.35 4.91 1xntA13 LEU 88 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1xntA13 LEU 88 HB3 0.01 0.02 -0.18 -0.04 1.64 1.44 1xntA13 LEU 88 HG -0.12 -0.06 0.33 -0.04 1.64 1.75 1xntA13 LEU 88 HD13 -0.26 0.02 -0.02 -0.04 0.93 0.63 1xntA13 LEU 88 HD23 -0.19 -0.03 -0.13 -0.04 0.89 0.50 1xntA13 VAL 89 H -0.00 0.16 0.11 -0.55 8.24 7.95 1xntA13 VAL 89 HA -0.03 -0.03 0.32 -0.75 4.13 3.64 1xntA13 VAL 89 HB -0.03 -0.08 0.17 -0.04 2.12 2.13 1xntA13 VAL 89 HG13 -0.02 0.01 0.06 -0.04 0.97 0.98 1xntA13 VAL 89 HG23 0.00 0.04 -0.06 -0.04 0.95 0.88 1xntA13 THR 90 H -0.04 0.04 0.10 -0.55 8.28 7.84 1xntA13 THR 90 HA 0.02 0.19 -0.14 -0.75 4.39 3.71 1xntA13 THR 90 HB -0.03 -0.03 0.03 -0.04 4.32 4.24 1xntA13 THR 90 HG23 -0.17 -0.00 -0.13 -0.04 1.22 0.88 1xntA13 SER 91 H 0.04 0.50 0.27 -0.55 8.46 8.72 1xntA13 SER 91 HA -0.09 0.11 0.79 -0.75 4.49 4.54 1xntA13 SER 91 HB2 -0.44 0.03 -0.02 -0.04 3.95 3.48 1xntA13 SER 91 HB3 0.34 0.05 0.05 -0.04 3.93 4.34 1xntA13 SER 92 H -0.14 0.15 0.16 -0.55 8.46 8.09 1xntA13 SER 92 HA 0.01 0.22 0.61 -0.75 4.49 4.57 1xntA13 SER 92 HB2 0.38 -0.04 0.03 -0.04 3.95 4.28 1xntA13 SER 92 HB3 0.06 -0.02 0.15 -0.04 3.93 4.07 1xntA13 PHE 93 H -0.19 0.32 0.36 -0.55 8.34 8.28 1xntA13 PHE 93 HA -0.02 0.16 0.92 -0.75 4.62 4.93 1xntA13 PHE 93 HB2 -0.07 -0.03 0.06 -0.04 3.15 3.07 1xntA13 PHE 93 HB3 -0.06 -0.05 -0.05 -0.04 3.06 2.87 1xntA13 PHE 93 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.11 1xntA13 PHE 93 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.28 1xntA13 PHE 93 HZ -0.03 0.00 -0.09 -0.04 7.32 7.15 1xntA13 MET 94 H -0.04 0.00 0.28 -0.55 8.47 8.17 1xntA13 MET 94 HA -0.03 0.20 0.90 -0.75 4.52 4.84 1xntA13 MET 94 HB2 -0.13 0.28 0.13 -0.04 2.15 2.39 1xntA13 MET 94 HB3 -0.11 -0.10 0.19 -0.04 2.03 1.97 1xntA13 MET 94 HG2 -0.05 0.05 0.00 -0.04 2.63 2.59 1xntA13 MET 94 HG3 -0.00 -0.14 -0.41 -0.04 2.56 1.96 1xntA13 MET 94 HE3 -0.16 0.03 0.06 -0.04 2.10 2.00 1xntA13 SER 95 H -0.08 0.11 0.20 -0.55 8.46 8.15 1xntA13 SER 95 HA -0.10 0.27 0.90 -0.75 4.49 4.80 1xntA13 SER 95 HB2 -0.02 0.08 0.16 -0.04 3.95 4.13 1xntA13 SER 95 HB3 -0.03 0.07 0.00 -0.04 3.93 3.93 1xntA13 PRO 96 HA 0.03 0.20 0.45 -0.51 4.44 4.62 1xntA13 PRO 96 HB2 0.02 0.06 0.23 -0.04 2.28 2.55 1xntA13 PRO 96 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 1xntA13 PRO 96 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 1xntA13 PRO 96 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1xntA13 PRO 96 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 1xntA13 PRO 96 HD3 -0.02 0.16 0.24 -0.04 3.65 3.99 1xntA13 SER 97 H -0.03 -0.09 -0.47 -0.55 8.46 7.32 1xntA13 SER 97 HA -0.01 0.28 0.95 -0.75 4.49 4.96 1xntA13 SER 97 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 1xntA13 SER 97 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.94 1xntA13 GLU 98 H -0.04 -0.00 0.05 -0.55 8.60 8.06 1xntA13 GLU 98 HA -0.04 -0.01 0.55 -0.75 4.29 4.04 1xntA13 GLU 98 HB2 -0.04 0.19 0.14 -0.04 2.09 2.34 1xntA13 GLU 98 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 1xntA13 GLU 98 HG2 -0.07 -0.12 0.14 -0.04 2.34 2.25 1xntA13 GLU 98 HG3 -0.07 0.35 -0.10 -0.04 2.34 2.48 1xntA13 SER 99 H -0.07 0.07 -0.22 -0.55 8.46 7.70 1xntA13 SER 99 HA -0.17 0.11 0.41 -0.75 4.49 4.08 1xntA13 SER 99 HB2 -0.30 -0.01 0.17 -0.04 3.95 3.77 1xntA13 SER 99 HB3 -0.21 0.19 0.19 -0.04 3.93 4.06 1xntA13 ARG 100 H -0.05 0.06 -0.76 -0.55 8.46 7.15 1xntA13 ARG 100 HA -0.07 0.10 0.43 -0.75 4.34 4.05 1xntA13 ARG 100 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.95 1xntA13 ARG 100 HB3 -0.03 -0.01 0.05 -0.04 1.80 1.76 1xntA13 ARG 100 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1xntA13 ARG 100 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.58 1xntA13 ARG 100 HD2 -0.01 0.06 0.09 -0.04 3.22 3.31 1xntA13 ARG 100 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 1xntA13 SER 101 H -0.04 0.07 0.01 -0.55 8.46 7.96 1xntA13 SER 101 HA -0.06 0.13 0.41 -0.75 4.49 4.22 1xntA13 SER 101 HB2 -0.04 0.14 -0.20 -0.04 3.95 3.80 1xntA13 SER 101 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.82 1xntA13 GLY 102 H -0.04 0.22 0.11 -0.55 8.43 8.18 1xntA13 GLY 102 HA2 -0.02 0.22 0.92 -0.51 4.01 4.62 1xntA13 GLY 102 HA3 -0.02 0.01 0.32 -0.51 4.01 3.80 1xntA13 SER 103 H -0.04 0.20 -0.02 -0.55 8.46 8.05 1xntA13 SER 103 HA -0.03 0.02 0.42 -0.75 4.49 4.15 1xntA13 SER 103 HB2 -0.03 -0.13 -0.34 -0.04 3.95 3.42 1xntA13 SER 103 HB3 -0.03 0.00 -0.05 -0.04 3.93 3.82 1xntA13 ASN 104 H -0.03 0.11 0.04 -0.55 8.53 8.09 1xntA13 ASN 104 HA -0.04 0.03 0.30 -0.75 4.76 4.29 1xntA13 ASN 104 HB2 -0.05 0.00 0.01 -0.04 2.88 2.80 1xntA13 ASN 104 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.72 1xntA13 ASN 104 HD21 -0.06 -0.02 0.15 -0.04 7.03 7.06 1xntA13 ASN 104 HD22 -0.04 -0.14 -0.04 -0.04 7.74 7.48 1xntA13 PRO 105 HA -0.14 0.15 0.40 -0.51 4.44 4.34 1xntA13 PRO 105 HB2 -0.16 0.04 -0.04 -0.04 2.28 2.08 1xntA13 PRO 105 HB3 -0.12 0.17 -0.19 -0.04 2.02 1.83 1xntA13 PRO 105 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 1xntA13 PRO 105 HG3 -0.06 0.01 -0.02 -0.04 2.03 1.92 1xntA13 PRO 105 HD2 -0.05 0.08 0.12 -0.04 3.68 3.79 1xntA13 PRO 105 HD3 -0.05 -0.02 -0.12 -0.04 3.65 3.41 1xntA13 ASN 106 H -0.07 0.12 -0.14 -0.55 8.53 7.89 1xntA13 ASN 106 HA -0.08 0.08 0.98 -0.75 4.76 4.98 1xntA13 ASN 106 HB2 -0.03 -0.06 0.05 -0.04 2.88 2.80 1xntA13 ASN 106 HB3 0.01 0.02 0.01 -0.04 2.79 2.78 1xntA13 ASN 106 HD21 -0.17 0.32 -0.48 -0.04 7.03 6.66 1xntA13 ASN 106 HD22 -0.07 0.02 -0.12 -0.04 7.74 7.52 1xntA13 ARG 107 H -0.08 0.58 0.20 -0.55 8.46 8.60 1xntA13 ARG 107 HA -0.04 0.17 0.84 -0.75 4.34 4.56 1xntA13 ARG 107 HB2 -0.08 0.03 -0.13 -0.04 1.90 1.68 1xntA13 ARG 107 HB3 -0.12 -0.05 0.05 -0.04 1.80 1.64 1xntA13 ARG 107 HG2 -0.05 0.02 0.10 -0.04 1.67 1.71 1xntA13 ARG 107 HG3 -0.05 -0.01 -0.16 -0.04 1.67 1.41 1xntA13 ARG 107 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1xntA13 ARG 107 HD3 -0.07 0.03 -0.03 -0.04 3.22 3.11 1xntA13 VAL 108 H -0.10 0.26 0.16 -0.55 8.24 8.01 1xntA13 VAL 108 HA -0.15 -0.11 0.91 -0.75 4.13 4.03 1xntA13 VAL 108 HB 0.03 -0.00 0.02 -0.04 2.12 2.13 1xntA13 VAL 108 HG13 0.23 0.00 -0.22 -0.04 0.97 0.94 1xntA13 VAL 108 HG23 0.22 0.02 -0.19 -0.04 0.95 0.95 1xntA13 ARG 109 H -0.31 0.57 0.30 -0.55 8.46 8.46 1xntA13 ARG 109 HA -0.36 0.12 0.94 -0.75 4.34 4.28 1xntA13 ARG 109 HB2 -1.54 0.00 0.09 -0.04 1.90 0.42 1xntA13 ARG 109 HB3 -1.21 0.09 0.02 -0.04 1.80 0.66 1xntA13 ARG 109 HG2 -0.55 -0.01 -0.61 -0.04 1.67 0.46 1xntA13 ARG 109 HG3 -1.60 -0.02 -0.12 -0.04 1.67 -0.10 1xntA13 ARG 109 HD2 -0.12 0.03 0.01 -0.04 3.22 3.11 1xntA13 ARG 109 HD3 -0.35 -0.01 0.12 -0.04 3.22 2.94 1xntA13 MET 110 H -0.27 0.13 0.15 -0.55 8.47 7.94 1xntA13 MET 110 HA 0.05 0.05 0.94 -0.75 4.52 4.81 1xntA13 MET 110 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 1xntA13 MET 110 HB3 0.17 0.15 0.27 -0.04 2.03 2.57 1xntA13 MET 110 HG2 0.13 0.01 -0.05 -0.04 2.63 2.68 1xntA13 MET 110 HG3 0.00 -0.13 -0.25 -0.04 2.56 2.13 1xntA13 MET 110 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.97 1xntA13 PHE 111 H 0.31 0.69 0.43 -0.55 8.34 9.22 1xntA13 PHE 111 HA 0.08 0.15 0.82 -0.75 4.62 4.91 1xntA13 PHE 111 HB2 0.06 -0.09 -0.04 -0.04 3.15 3.04 1xntA13 PHE 111 HB3 0.07 0.03 0.05 -0.04 3.06 3.17 1xntA13 PHE 111 HD2 0.11 -0.03 -0.25 -0.04 7.28 7.07 1xntA13 PHE 111 HE2 0.18 -0.04 -0.05 -0.04 7.38 7.43 1xntA13 PHE 111 HZ 0.43 -0.02 -0.09 -0.04 7.32 7.60 1xntA13 GLY 112 H 0.18 0.09 0.15 -0.55 8.43 8.30 1xntA13 GLY 112 HA2 -0.01 0.29 0.98 -0.51 4.01 4.76 1xntA13 GLY 112 HA3 -0.02 -0.03 0.44 -0.51 4.01 3.90 1xntA13 PRO 113 HA 0.11 0.20 0.55 -0.51 4.44 4.79 1xntA13 PRO 113 HB2 0.14 0.02 0.05 -0.04 2.28 2.44 1xntA13 PRO 113 HB3 0.31 0.07 0.17 -0.04 2.02 2.54 1xntA13 PRO 113 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 1xntA13 PRO 113 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 1xntA13 PRO 113 HD2 -0.08 0.02 0.27 -0.04 3.68 3.84 1xntA13 PRO 113 HD3 -0.46 0.25 0.28 -0.04 3.65 3.67 1xntA13 ASP 114 H 0.04 0.10 -0.10 -0.55 8.40 7.89 1xntA13 ASP 114 HA 0.05 0.06 0.36 -0.75 4.63 4.35 1xntA13 ASP 114 HB2 0.04 -0.02 0.12 -0.04 2.71 2.81 1xntA13 ASP 114 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 1xntA13 LYS 115 H 0.10 0.06 -0.35 -0.55 8.42 7.67 1xntA13 LYS 115 HA 0.06 0.19 0.84 -0.75 4.32 4.66 1xntA13 LYS 115 HB2 0.19 -0.06 0.04 -0.04 1.87 2.00 1xntA13 LYS 115 HB3 0.12 -0.02 0.16 -0.04 1.79 2.01 1xntA13 LYS 115 HG2 0.08 -0.00 0.01 -0.04 1.46 1.51 1xntA13 LYS 115 HG3 0.08 0.03 -0.25 -0.04 1.46 1.27 1xntA13 LYS 115 HD2 0.22 0.02 -0.01 -0.04 1.69 1.87 1xntA13 LYS 115 HD3 0.10 0.02 -0.02 -0.04 1.68 1.73 1xntA13 LYS 115 HE2 0.07 0.03 -0.03 -0.04 2.99 3.01 1xntA13 LYS 115 HE3 0.08 -0.10 -0.14 -0.04 2.99 2.80 1xntA13 LEU 116 H 0.07 0.29 -0.37 -0.55 8.37 7.82 1xntA13 LEU 116 HA 0.03 0.38 0.90 -0.75 4.35 4.90 1xntA13 LEU 116 HB2 0.04 -0.08 -0.13 -0.04 1.64 1.43 1xntA13 LEU 116 HB3 0.08 0.27 0.05 -0.04 1.64 2.00 1xntA13 LEU 116 HG 0.11 -0.04 -0.11 -0.04 1.64 1.55 1xntA13 LEU 116 HD13 0.07 0.07 -0.07 -0.04 0.93 0.96 1xntA13 LEU 116 HD23 0.16 -0.02 -0.32 -0.04 0.89 0.67 1xntA13 VAL 117 H 0.02 0.60 0.31 -0.55 8.24 8.62 1xntA13 VAL 117 HA 0.04 0.03 0.43 -0.75 4.13 3.87 1xntA13 VAL 117 HB 0.01 0.24 0.20 -0.04 2.12 2.53 1xntA13 VAL 117 HG13 0.02 -0.08 0.08 -0.04 0.97 0.95 1xntA13 VAL 117 HG23 0.04 -0.07 0.02 -0.04 0.95 0.90 1xntA13 ARG 118 H 0.05 0.16 0.26 -0.55 8.46 8.37 1xntA13 ARG 118 HA 0.07 0.16 0.50 -0.75 4.34 4.32 1xntA13 ARG 118 HB2 0.04 0.02 0.21 -0.04 1.90 2.14 1xntA13 ARG 118 HB3 0.04 -0.00 -0.00 -0.04 1.80 1.79 1xntA13 ARG 118 HG2 0.03 -0.00 0.07 -0.04 1.67 1.73 1xntA13 ARG 118 HG3 0.06 0.07 0.09 -0.04 1.67 1.84 1xntA13 ARG 118 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 1xntA13 ARG 118 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.18 1xntA13 ALA 119 H 0.05 0.06 -0.07 -0.55 8.40 7.89 1xntA13 ALA 119 HA 0.05 0.11 0.35 -0.75 4.34 4.09 1xntA13 ALA 119 HB3 0.06 0.01 0.03 -0.04 1.41 1.46 1xntA13 ALA 120 H 0.11 0.03 -0.38 -0.55 8.40 7.61 1xntA13 ALA 120 HA 0.44 0.14 0.65 -0.75 4.34 4.82 1xntA13 ALA 120 HB3 0.13 0.00 -0.04 -0.04 1.41 1.46 1xntA13 ALA 121 H 0.12 0.63 -0.04 -0.55 8.40 8.57 1xntA13 ALA 121 HA 0.14 -0.00 0.42 -0.75 4.34 4.14 1xntA13 ALA 121 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 1xntA13 GLU 122 H 0.08 0.26 -0.63 -0.55 8.60 7.76 1xntA13 GLU 122 HA -0.01 0.10 0.76 -0.75 4.29 4.38 1xntA13 GLU 122 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.08 1xntA13 GLU 122 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 1xntA13 GLU 122 HG2 0.02 0.32 0.02 -0.04 2.34 2.66 1xntA13 GLU 122 HG3 -0.01 0.04 -0.24 -0.04 2.34 2.08 1xntA13 LYS 123 H 0.10 0.80 -0.29 -0.55 8.42 8.48 1xntA13 LYS 123 HA -0.33 0.05 0.70 -0.75 4.32 3.99 1xntA13 LYS 123 HB2 0.31 0.10 0.24 -0.04 1.87 2.48 1xntA13 LYS 123 HB3 -1.62 -0.07 -0.10 -0.04 1.79 -0.04 1xntA13 LYS 123 HG2 -0.13 0.02 -0.04 -0.04 1.46 1.28 1xntA13 LYS 123 HG3 0.14 0.09 0.08 -0.04 1.46 1.73 1xntA13 LYS 123 HD2 -0.67 -0.05 -0.05 -0.04 1.69 0.89 1xntA13 LYS 123 HD3 -0.33 -0.01 0.00 -0.04 1.68 1.30 1xntA13 LYS 123 HE2 0.04 0.06 -0.03 -0.04 2.99 3.01 1xntA13 LYS 123 HE3 0.17 -0.06 -0.05 -0.04 2.99 3.01 1xntA13 ARG 124 H -0.48 0.11 0.05 -0.55 8.46 7.58 1xntA13 ARG 124 HA -0.25 0.12 -0.17 -0.75 4.34 3.29 1xntA13 ARG 124 HB2 -0.29 -0.07 0.10 -0.04 1.90 1.60 1xntA13 ARG 124 HB3 -0.18 0.05 -0.29 -0.04 1.80 1.33 1xntA13 ARG 124 HG2 -0.13 -0.07 -0.15 -0.04 1.67 1.28 1xntA13 ARG 124 HG3 -0.18 0.02 -0.03 -0.04 1.67 1.43 1xntA13 ARG 124 HD2 -0.12 -0.04 -0.00 -0.04 3.22 3.01 1xntA13 ARG 124 HD3 -0.08 0.08 0.03 -0.04 3.22 3.21 1xntA13 TRP 125 H -0.09 0.81 0.37 -0.55 7.97 8.51 1xntA13 TRP 125 HA -0.10 0.01 0.75 -0.75 4.62 4.52 1xntA13 TRP 125 HB2 -0.12 0.09 0.12 -0.04 3.23 3.27 1xntA13 TRP 125 HB3 -0.15 -0.03 0.25 -0.04 3.23 3.26 1xntA13 TRP 125 HD1 -0.08 0.06 0.05 -0.04 7.22 7.21 1xntA13 TRP 125 HE1 -0.05 0.20 0.08 -0.04 10.20 10.39 1xntA13 TRP 125 HE3 -0.18 -0.17 -0.30 -0.04 7.59 6.89 1xntA13 TRP 125 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.29 1xntA13 TRP 125 HZ3 -0.14 -0.05 -0.02 -0.04 7.13 6.88 1xntA13 TRP 125 HH2 -0.07 0.01 -0.08 -0.04 7.19 7.02 1xntA13 ASP 126 H 0.15 0.26 0.48 -0.55 8.40 8.74 1xntA13 ASP 126 HA 0.03 0.31 0.91 -0.75 4.63 5.13 1xntA13 ASP 126 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 1xntA13 ASP 126 HB3 0.01 -0.02 -0.14 -0.04 2.70 2.50 1xntA13 ARG 127 H 0.07 0.50 0.40 -0.55 8.46 8.88 1xntA13 ARG 127 HA 0.06 0.18 1.02 -0.75 4.34 4.84 1xntA13 ARG 127 HB2 0.05 -0.08 -0.33 -0.04 1.90 1.50 1xntA13 ARG 127 HB3 0.30 0.04 -0.11 -0.04 1.80 1.98 1xntA13 ARG 127 HG2 0.07 0.17 -0.24 -0.04 1.67 1.64 1xntA13 ARG 127 HG3 0.07 -0.19 -0.49 -0.04 1.67 1.02 1xntA13 ARG 127 HD2 0.23 -0.01 -0.18 -0.04 3.22 3.22 1xntA13 ARG 127 HD3 0.12 0.03 -0.08 -0.04 3.22 3.25 1xntA13 VAL 128 H 0.06 0.65 0.28 -0.55 8.24 8.68 1xntA13 VAL 128 HA 0.03 0.24 0.88 -0.75 4.13 4.51 1xntA13 VAL 128 HB -0.30 0.01 -0.32 -0.04 2.12 1.47 1xntA13 VAL 128 HG13 0.09 -0.04 -0.08 -0.04 0.97 0.91 1xntA13 VAL 128 HG23 -0.37 0.01 -0.03 -0.04 0.95 0.52 1xntA13 LYS 129 H -0.07 0.54 0.17 -0.55 8.42 8.50 1xntA13 LYS 129 HA -0.14 0.10 0.88 -0.75 4.32 4.40 1xntA13 LYS 129 HB2 -0.48 -0.01 -0.11 -0.04 1.87 1.22 1xntA13 LYS 129 HB3 -0.19 -0.08 0.10 -0.04 1.79 1.58 1xntA13 LYS 129 HG2 -0.15 0.02 -0.22 -0.04 1.46 1.08 1xntA13 LYS 129 HG3 -0.15 0.00 -0.21 -0.04 1.46 1.06 1xntA13 LYS 129 HD2 -0.36 -0.01 -0.14 -0.04 1.69 1.13 1xntA13 LYS 129 HD3 -0.41 0.01 -0.12 -0.04 1.68 1.12 1xntA13 LYS 129 HE2 -0.11 -0.03 -0.17 -0.04 2.99 2.64 1xntA13 LYS 129 HE3 -0.15 -0.03 -0.10 -0.04 2.99 2.67 1xntA13 ILE 130 H -0.09 0.53 0.16 -0.55 8.25 8.30 1xntA13 ILE 130 HA -0.01 0.37 1.01 -0.75 4.18 4.79 1xntA13 ILE 130 HB -0.16 0.10 0.22 -0.04 1.89 2.01 1xntA13 ILE 130 HG12 0.07 -0.09 -0.19 -0.04 1.49 1.24 1xntA13 ILE 130 HG13 0.08 -0.01 -0.09 -0.04 1.21 1.14 1xntA13 ILE 130 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1xntA13 ILE 130 HD13 0.14 0.03 -0.15 -0.04 0.88 0.86 1xntA13 VAL 131 H 0.04 0.69 0.29 -0.55 8.24 8.71 1xntA13 VAL 131 HA 0.18 0.17 1.20 -0.75 4.13 4.92 1xntA13 VAL 131 HB 0.05 -0.07 0.09 -0.04 2.12 2.15 1xntA13 VAL 131 HG13 0.09 0.06 -0.16 -0.04 0.97 0.92 1xntA13 VAL 131 HG23 -0.00 -0.01 -0.29 -0.04 0.95 0.61 1xntA13 CYS 132 H 0.36 0.58 0.33 -0.55 8.50 9.22 1xntA13 CYS 132 HA 0.21 0.33 1.01 -0.75 4.58 5.38 1xntA13 CYS 132 HB2 0.44 -0.02 0.07 -0.04 2.97 3.42 1xntA13 CYS 132 HB3 0.15 -0.06 -0.00 -0.04 2.97 3.02 1xntA13 SER 133 H 0.20 0.58 0.40 -0.55 8.46 9.10 1xntA13 SER 133 HA 0.15 0.15 0.90 -0.75 4.49 4.94 1xntA13 SER 133 HB2 0.21 -0.02 -0.17 -0.04 3.95 3.92 1xntA13 SER 133 HB3 0.39 -0.03 -0.00 -0.04 3.93 4.25 1xntA13 GLN 134 H 0.13 0.61 0.15 -0.55 8.47 8.81 1xntA13 GLN 134 HA 0.12 0.03 0.38 -0.75 4.36 4.14 1xntA13 GLN 134 HB2 -0.22 0.03 0.23 -0.04 2.15 2.15 1xntA13 GLN 134 HB3 0.31 -0.01 -0.23 -0.04 2.02 2.05 1xntA13 GLN 134 HG2 -0.06 0.02 0.08 -0.04 2.40 2.40 1xntA13 GLN 134 HG3 -0.48 -0.02 -0.07 -0.04 2.39 1.77 1xntA13 GLN 134 HE21 -0.22 -0.03 -0.55 -0.04 6.97 6.13 1xntA13 GLN 134 HE22 -0.07 0.11 -0.31 -0.04 7.69 7.38 1xntA13 PRO 135 HA -0.20 0.37 0.73 -0.51 4.44 4.83 1xntA13 PRO 135 HB2 -0.03 0.03 0.13 -0.04 2.28 2.37 1xntA13 PRO 135 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 1xntA13 PRO 135 HG2 0.03 0.02 0.19 -0.04 2.03 2.23 1xntA13 PRO 135 HG3 0.04 0.01 0.12 -0.04 2.03 2.16 1xntA13 PRO 135 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 1xntA13 PRO 135 HD3 0.10 0.07 0.22 -0.04 3.65 4.00 1xntA13 TYR 136 H -0.75 0.24 0.22 -0.55 8.29 7.45 1xntA13 TYR 136 HA -0.05 0.23 0.81 -0.75 4.56 4.79 1xntA13 TYR 136 HB2 -0.10 -0.02 -0.01 -0.04 3.06 2.89 1xntA13 TYR 136 HB3 -0.09 0.03 -0.12 -0.04 2.98 2.75 1xntA13 TYR 136 HD2 -0.10 -0.08 -0.49 -0.04 7.15 6.45 1xntA13 TYR 136 HE2 -0.04 -0.12 -0.21 -0.04 6.85 6.44 1xntA13 SER 137 H -0.36 0.04 0.15 -0.55 8.46 7.75 1xntA13 SER 137 HA -0.01 0.29 0.92 -0.75 4.49 4.93 1xntA13 SER 137 HB2 -0.17 -0.01 0.01 -0.04 3.95 3.74 1xntA13 SER 137 HB3 -0.07 -0.25 0.17 -0.04 3.93 3.73 1xntA13 LYS 138 H -0.02 0.13 0.24 -0.55 8.42 8.21 1xntA13 LYS 138 HA -0.05 0.09 0.51 -0.75 4.32 4.12 1xntA13 LYS 138 HB2 -0.03 0.16 -0.40 -0.04 1.87 1.55 1xntA13 LYS 138 HB3 -0.02 -0.00 -0.06 -0.04 1.79 1.67 1xntA13 LYS 138 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1xntA13 LYS 138 HG3 -0.04 0.05 0.13 -0.04 1.46 1.56 1xntA13 LYS 138 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 1xntA13 LYS 138 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 1xntA13 LYS 138 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1xntA13 LYS 138 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1xntA13 ASP 139 H -0.01 0.03 0.25 -0.55 8.40 8.12 1xntA13 ASP 139 HA -0.01 0.24 0.90 -0.75 4.63 5.01 1xntA13 ASP 139 HB2 0.00 0.05 0.04 -0.04 2.71 2.77 1xntA13 ASP 139 HB3 -0.00 0.04 0.04 -0.04 2.70 2.73 1xntA13 SER 140 H 0.02 -0.09 0.23 -0.55 8.46 8.08 1xntA13 SER 140 HA 0.01 0.26 0.86 -0.75 4.49 4.87 1xntA13 SER 140 HB2 0.13 0.20 0.01 -0.04 3.95 4.25 1xntA13 SER 140 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 1xntA13 PRO 141 HA -0.03 0.01 0.46 -0.51 4.44 4.37 1xntA13 PRO 141 HB2 -0.13 0.03 -0.13 -0.04 2.28 2.01 1xntA13 PRO 141 HB3 -0.07 0.17 -0.47 -0.04 2.02 1.61 1xntA13 PRO 141 HG2 -0.12 0.01 -0.09 -0.04 2.03 1.79 1xntA13 PRO 141 HG3 -0.06 0.05 -0.15 -0.04 2.03 1.83 1xntA13 PRO 141 HD2 -0.07 0.10 0.15 -0.04 3.68 3.82 1xntA13 PRO 141 HD3 -0.03 0.17 0.17 -0.04 3.65 3.91 1xntA13 PHE 142 H -0.04 0.14 0.22 -0.55 8.34 8.11 1xntA13 PHE 142 HA -0.07 0.14 0.42 -0.75 4.62 4.35 1xntA13 PHE 142 HB2 0.08 -0.09 -0.42 -0.04 3.15 2.67 1xntA13 PHE 142 HB3 0.10 0.07 0.11 -0.04 3.06 3.30 1xntA13 PHE 142 HD2 -0.02 -0.06 -0.02 -0.04 7.28 7.14 1xntA13 PHE 142 HE2 -0.02 -0.06 -0.03 -0.04 7.38 7.23 1xntA13 PHE 142 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.19 1xntA13 GLY 143 H 0.40 0.38 0.10 -0.55 8.43 8.76 1xntA13 GLY 143 HA2 0.02 -0.05 0.29 -0.51 4.01 3.77 1xntA13 GLY 143 HA3 -0.24 0.05 0.49 -0.51 4.01 3.81 1xntA13 LEU 144 H 0.17 0.26 0.15 -0.55 8.37 8.42 1xntA13 LEU 144 HA 0.04 -0.04 1.13 -0.75 4.35 4.72 1xntA13 LEU 144 HB2 -0.04 0.03 0.14 -0.04 1.64 1.73 1xntA13 LEU 144 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 1xntA13 LEU 144 HG 0.47 -0.05 0.05 -0.04 1.64 2.07 1xntA13 LEU 144 HD13 0.15 0.05 -0.09 -0.04 0.93 1.00 1xntA13 LEU 144 HD23 0.37 -0.01 -0.22 -0.04 0.89 0.99 1xntA13 SER 145 H -0.05 0.44 0.03 -0.55 8.46 8.33 1xntA13 SER 145 HA 0.13 0.05 0.43 -0.75 4.49 4.35 1xntA13 SER 145 HB2 0.06 0.05 -0.03 -0.04 3.95 3.98 1xntA13 SER 145 HB3 0.36 0.02 -0.07 -0.04 3.93 4.20 1xntA13 PHE 146 H -0.25 0.19 -0.09 -0.55 8.34 7.64 1xntA13 PHE 146 HA 0.04 0.10 0.38 -0.75 4.62 4.38 1xntA13 PHE 146 HB2 -0.01 -0.05 0.17 -0.04 3.15 3.22 1xntA13 PHE 146 HB3 0.02 0.36 0.02 -0.04 3.06 3.43 1xntA13 PHE 146 HD2 -0.00 0.07 -0.37 -0.04 7.28 6.93 1xntA13 PHE 146 HE2 0.00 0.02 -0.29 -0.04 7.38 7.07 1xntA13 PHE 146 HZ -0.02 -0.01 -0.29 -0.04 7.32 6.96 1xntA13 VAL 147 H 0.24 0.30 0.16 -0.55 8.24 8.39 1xntA13 VAL 147 HA -0.03 0.24 0.86 -0.75 4.13 4.45 1xntA13 VAL 147 HB -0.26 0.00 -0.05 -0.04 2.12 1.77 1xntA13 VAL 147 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.72 1xntA13 VAL 147 HG23 -0.09 -0.02 -0.06 -0.04 0.95 0.75 1xntA13 ARG 148 H -0.07 0.60 0.33 -0.55 8.46 8.77 1xntA13 ARG 148 HA -0.21 0.15 0.82 -0.75 4.34 4.34 1xntA13 ARG 148 HB2 0.17 -0.06 -0.03 -0.04 1.90 1.94 1xntA13 ARG 148 HB3 0.06 0.06 0.10 -0.04 1.80 1.98 1xntA13 ARG 148 HG2 0.07 0.20 -0.55 -0.04 1.67 1.35 1xntA13 ARG 148 HG3 0.20 -0.01 -0.24 -0.04 1.67 1.59 1xntA13 ARG 148 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 1xntA13 ARG 148 HD3 -0.11 -0.01 -0.07 -0.04 3.22 2.99 1xntA13 PHE 149 H 0.05 0.38 0.21 -0.55 8.34 8.42 1xntA13 PHE 149 HA -0.11 0.11 1.01 -0.75 4.62 4.88 1xntA13 PHE 149 HB2 0.04 0.01 -0.09 -0.04 3.15 3.07 1xntA13 PHE 149 HB3 -0.01 0.05 -0.04 -0.04 3.06 3.03 1xntA13 PHE 149 HD2 -0.04 0.04 -0.12 -0.04 7.28 7.13 1xntA13 PHE 149 HE2 -0.07 -0.03 -0.19 -0.04 7.38 7.04 1xntA13 PHE 149 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.99 1xntA13 HIS 150 H -0.16 0.62 0.27 -0.55 8.41 8.60 1xntA13 HIS 150 HA 0.12 -0.05 0.79 -0.75 4.63 4.73 1xntA13 HIS 150 HB2 0.09 0.10 -0.04 -0.04 3.26 3.38 1xntA13 HIS 150 HB3 0.08 -0.03 0.07 -0.04 3.20 3.28 1xntA13 HIS 150 HD2 0.09 0.04 -0.74 -0.04 6.97 6.31 1xntA13 HIS 150 HE1 0.11 0.08 -0.13 -0.04 7.75 7.77 1xntA13 SER 151 H 0.15 0.20 -0.11 -0.55 8.46 8.15 1xntA13 SER 151 HA 0.14 -0.16 0.62 -0.75 4.49 4.34 1xntA13 SER 151 HB2 0.06 -0.01 -0.00 -0.04 3.95 3.96 1xntA13 SER 151 HB3 0.07 0.28 -0.18 -0.04 3.93 4.05