============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 13 1.000 -8.716 -80.442 -58.959 -99.200 -91.000 PHE 30 1.000 -24.835 -82.274 -66.972 -99.200 -91.000 TYR 40 0.840 -21.027 -69.841 -53.527 -99.200 -91.000 PHE 49 1.000 -11.614 -72.976 -48.671 -99.200 -91.000 HIS 76 0.900 -15.342 -69.254 -51.248 -99.200 -91.000 TYR 95 0.840 -10.831 -62.706 -64.275 -99.200 -91.000 PHE 97 1.000 -17.119 -64.943 -61.887 -99.200 -91.000 PHE 106 1.000 -10.921 -72.005 -43.757 -99.200 -91.000 TYR 107 0.840 -5.201 -73.666 -38.173 -99.200 -91.000 TYR 108 0.840 -3.919 -68.590 -37.641 -99.200 -91.000 PHE 110 1.000 -8.994 -65.017 -38.171 -99.200 -91.000 PHE 112 1.000 -20.094 -60.410 -35.735 -99.200 -91.000 HIS 115 0.900 -15.100 -64.318 -38.701 -99.200 -91.000 HIS 118 0.900 -11.943 -61.860 -44.272 -99.200 -91.000 TYR 119 0.840 -17.970 -61.947 -44.400 -99.200 -91.000 TYR 134 0.840 -20.045 -71.118 -47.901 -99.200 -91.000 TYR 169 0.840 -36.447 -70.704 -33.099 -99.200 -91.000 HIS 178 0.900 -32.121 -59.372 -41.678 -99.200 -91.000 TYR 184 0.840 -28.214 -67.568 -52.737 -99.200 -91.000 TYR 187 0.840 -25.761 -78.449 -44.211 -99.200 -91.000 PHE 191 1.000 -34.064 -76.419 -52.925 -99.200 -91.000 TYR 207 0.840 -28.812 -77.151 -55.774 -99.200 -91.000 TRP 212 1.040 -33.649 -83.480 -63.333 -99.200 -91.000 TRP6 212 1.020 -31.408 -84.005 -63.898 -99.200 -91.000 TYR 214 0.840 -31.487 -80.741 -55.131 -99.200 -91.000 PHE 249 1.000 -16.420 -81.514 -51.946 -99.200 -91.000 HIS 257 0.900 -15.103 -90.930 -66.200 -99.200 -91.000 TYR 258 0.840 -18.958 -94.629 -64.249 -99.200 -91.000 PHE 271 1.000 -11.196 -83.847 -50.884 -99.200 -91.000 TYR 278 0.840 -18.925 -97.233 -51.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nal31 ASN 4 HA 0.02 -0.04 0.17 -0.75 4.76 4.16 1nal31 ASN 4 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1nal31 ASN 4 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 1nal31 ASN 4 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 1nal31 ASN 4 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 1nal31 LEU 5 H 0.03 0.27 0.04 -0.55 8.37 8.16 1nal31 LEU 5 HA 0.11 0.15 0.58 -0.75 4.35 4.43 1nal31 LEU 5 HB2 0.07 0.05 -0.03 -0.04 1.64 1.69 1nal31 LEU 5 HB3 0.27 -0.13 -0.04 -0.04 1.64 1.70 1nal31 LEU 5 HG 0.17 -0.10 -0.17 -0.04 1.64 1.50 1nal31 LEU 5 HD13 0.10 0.03 -0.26 -0.04 0.93 0.75 1nal31 LEU 5 HD23 0.07 0.04 -0.10 -0.04 0.89 0.86 1nal31 ARG 6 H 0.02 0.09 -0.31 -0.55 8.46 7.70 1nal31 ARG 6 HA -0.06 -0.05 0.40 -0.75 4.34 3.87 1nal31 ARG 6 HB2 -0.01 0.01 0.06 -0.04 1.90 1.91 1nal31 ARG 6 HB3 0.01 0.04 -0.06 -0.04 1.80 1.75 1nal31 ARG 6 HG2 -0.03 0.05 -0.07 -0.04 1.67 1.58 1nal31 ARG 6 HG3 -0.08 -0.05 -0.02 -0.04 1.67 1.48 1nal31 ARG 6 HD2 -0.03 0.03 0.01 -0.04 3.22 3.19 1nal31 ARG 6 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1nal31 GLY 7 H 0.10 0.12 0.10 -0.55 8.43 8.21 1nal31 GLY 7 HA2 0.10 0.05 0.26 -0.51 4.01 3.91 1nal31 GLY 7 HA3 0.12 0.23 0.50 -0.51 4.01 4.35 1nal31 VAL 8 H 0.11 0.26 0.16 -0.55 8.24 8.22 1nal31 VAL 8 HA 0.23 0.12 0.91 -0.75 4.13 4.62 1nal31 VAL 8 HB 0.03 0.05 0.23 -0.04 2.12 2.39 1nal31 VAL 8 HG13 -0.34 -0.02 -0.10 -0.04 0.97 0.46 1nal31 VAL 8 HG23 0.19 0.00 -0.08 -0.04 0.95 1.02 1nal31 MET 9 H 0.22 0.78 0.29 -0.55 8.47 9.21 1nal31 MET 9 HA 0.11 0.19 0.91 -0.75 4.52 4.98 1nal31 MET 9 HB2 -0.02 -0.03 -0.14 -0.04 2.15 1.92 1nal31 MET 9 HB3 0.03 -0.02 -0.46 -0.04 2.03 1.54 1nal31 MET 9 HG2 0.08 -0.03 -0.43 -0.04 2.63 2.22 1nal31 MET 9 HG3 0.12 -0.12 -0.95 -0.04 2.56 1.57 1nal31 MET 9 HE3 0.10 0.00 -0.34 -0.04 2.10 1.82 1nal31 ALA 10 H 0.09 0.49 0.24 -0.55 8.40 8.68 1nal31 ALA 10 HA -0.07 0.02 0.65 -0.75 4.34 4.18 1nal31 ALA 10 HB3 0.08 0.03 -0.01 -0.04 1.41 1.47 1nal31 ALA 11 H -0.28 0.54 0.15 -0.55 8.40 8.27 1nal31 ALA 11 HA -0.00 0.17 0.66 -0.75 4.34 4.41 1nal31 ALA 11 HB3 -0.19 -0.07 -0.14 -0.04 1.41 0.97 1nal31 LEU 12 H -0.01 0.52 0.20 -0.55 8.37 8.53 1nal31 LEU 12 HA -0.05 0.05 0.54 -0.75 4.35 4.14 1nal31 LEU 12 HB2 -0.00 0.05 0.02 -0.04 1.64 1.66 1nal31 LEU 12 HB3 -0.03 -0.12 0.06 -0.04 1.64 1.51 1nal31 LEU 12 HG -0.04 0.25 -0.14 -0.04 1.64 1.67 1nal31 LEU 12 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1nal31 LEU 12 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1nal31 LEU 13 H -0.08 0.13 0.12 -0.55 8.37 7.99 1nal31 LEU 13 HA -0.20 0.17 0.27 -0.75 4.35 3.85 1nal31 LEU 13 HB2 -0.09 0.00 0.03 -0.04 1.64 1.55 1nal31 LEU 13 HB3 -0.12 0.06 -0.14 -0.04 1.64 1.40 1nal31 LEU 13 HG -0.08 0.05 -0.04 -0.04 1.64 1.53 1nal31 LEU 13 HD13 -0.17 0.02 0.01 -0.04 0.93 0.75 1nal31 LEU 13 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.72 1nal31 THR 14 H -0.20 0.20 0.08 -0.55 8.28 7.81 1nal31 THR 14 HA -0.21 0.27 1.03 -0.75 4.39 4.73 1nal31 THR 14 HB -0.21 -0.02 0.07 -0.04 4.32 4.12 1nal31 THR 14 HG23 -0.11 0.04 0.00 -0.04 1.22 1.11 1nal31 PRO 15 HA -0.24 0.14 0.59 -0.51 4.44 4.42 1nal31 PRO 15 HB2 -0.11 -0.07 0.03 -0.04 2.28 2.09 1nal31 PRO 15 HB3 -0.09 0.04 0.01 -0.04 2.02 1.94 1nal31 PRO 15 HG2 -0.09 0.03 -0.41 -0.04 2.03 1.52 1nal31 PRO 15 HG3 -0.11 0.07 -0.18 -0.04 2.03 1.76 1nal31 PRO 15 HD2 -0.17 0.03 0.16 -0.04 3.68 3.66 1nal31 PRO 15 HD3 -0.16 0.35 0.07 -0.04 3.65 3.87 1nal31 PHE 16 H -0.01 0.30 0.21 -0.55 8.34 8.28 1nal31 PHE 16 HA -0.00 0.13 0.62 -0.75 4.62 4.61 1nal31 PHE 16 HB2 0.00 0.08 -0.06 -0.04 3.15 3.13 1nal31 PHE 16 HB3 0.01 -0.12 -0.22 -0.04 3.06 2.69 1nal31 PHE 16 HD2 0.01 0.12 -0.21 -0.04 7.28 7.16 1nal31 PHE 16 HE2 0.03 -0.09 -0.04 -0.04 7.38 7.24 1nal31 PHE 16 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 1nal31 ASP 17 H 0.14 0.73 0.10 -0.55 8.40 8.81 1nal31 ASP 17 HA 0.04 0.16 0.79 -0.75 4.63 4.87 1nal31 ASP 17 HB2 0.03 -0.08 0.19 -0.04 2.71 2.80 1nal31 ASP 17 HB3 0.04 0.07 0.02 -0.04 2.70 2.78 1nal31 GLN 18 H 0.02 0.17 0.13 -0.55 8.47 8.25 1nal31 GLN 18 HA 0.02 0.15 0.40 -0.75 4.36 4.17 1nal31 GLN 18 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 1nal31 GLN 18 HB3 0.01 0.05 -0.04 -0.04 2.02 2.01 1nal31 GLN 18 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1nal31 GLN 18 HG3 0.00 0.03 0.02 -0.04 2.39 2.41 1nal31 GLN 18 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1nal31 GLN 18 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 1nal31 GLN 19 H 0.03 -0.00 -0.30 -0.55 8.47 7.65 1nal31 GLN 19 HA 0.01 0.23 0.67 -0.75 4.36 4.52 1nal31 GLN 19 HB2 0.02 -0.08 0.04 -0.04 2.15 2.09 1nal31 GLN 19 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1nal31 GLN 19 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 1nal31 GLN 19 HG3 0.01 0.07 0.02 -0.04 2.39 2.44 1nal31 GLN 19 HE21 0.01 0.01 -0.12 -0.04 6.97 6.82 1nal31 GLN 19 HE22 0.01 0.07 -0.11 -0.04 7.69 7.62 1nal31 GLN 20 H 0.04 0.38 -0.72 -0.55 8.47 7.62 1nal31 GLN 20 HA 0.07 0.14 0.15 -0.75 4.36 3.97 1nal31 GLN 20 HB2 -0.05 0.08 -0.22 -0.04 2.15 1.92 1nal31 GLN 20 HB3 -0.18 -0.03 0.16 -0.04 2.02 1.94 1nal31 GLN 20 HG2 -0.07 0.06 -0.14 -0.04 2.40 2.21 1nal31 GLN 20 HG3 -0.02 0.04 -0.15 -0.04 2.39 2.21 1nal31 GLN 20 HE21 -0.07 -0.15 0.13 -0.04 6.97 6.84 1nal31 GLN 20 HE22 -0.09 0.07 0.02 -0.04 7.69 7.65 1nal31 ALA 21 H 0.08 -0.10 -0.43 -0.55 8.40 7.40 1nal31 ALA 21 HA 0.10 0.17 0.74 -0.75 4.34 4.60 1nal31 ALA 21 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 1nal31 LEU 22 H 0.12 0.10 0.12 -0.55 8.37 8.16 1nal31 LEU 22 HA 0.06 0.21 0.38 -0.75 4.35 4.24 1nal31 LEU 22 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 1nal31 LEU 22 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 1nal31 LEU 22 HG -0.02 -0.10 -0.32 -0.04 1.64 1.15 1nal31 LEU 22 HD13 -0.10 0.04 -0.05 -0.04 0.93 0.78 1nal31 LEU 22 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1nal31 ASP 23 H -0.07 0.79 0.22 -0.55 8.40 8.79 1nal31 ASP 23 HA 0.00 0.07 0.68 -0.75 4.63 4.63 1nal31 ASP 23 HB2 0.01 0.03 -0.46 -0.04 2.71 2.25 1nal31 ASP 23 HB3 -0.05 0.16 -0.16 -0.04 2.70 2.60 1nal31 LYS 24 H -0.01 0.23 -0.01 -0.55 8.42 8.08 1nal31 LYS 24 HA -0.03 0.11 0.34 -0.75 4.32 3.98 1nal31 LYS 24 HB2 -0.01 0.01 0.10 -0.04 1.87 1.92 1nal31 LYS 24 HB3 -0.02 0.08 0.06 -0.04 1.79 1.87 1nal31 LYS 24 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 1nal31 LYS 24 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1nal31 LYS 24 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1nal31 LYS 24 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.67 1nal31 LYS 24 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1nal31 LYS 24 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1nal31 ALA 25 H -0.01 0.07 -0.11 -0.55 8.40 7.81 1nal31 ALA 25 HA -0.01 0.13 0.31 -0.75 4.34 4.02 1nal31 ALA 25 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1nal31 SER 26 H -0.02 0.07 -0.23 -0.55 8.46 7.73 1nal31 SER 26 HA -0.02 0.26 0.68 -0.75 4.49 4.66 1nal31 SER 26 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1nal31 SER 26 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1nal31 LEU 27 H -0.04 0.33 -0.17 -0.55 8.37 7.93 1nal31 LEU 27 HA -0.06 0.07 0.42 -0.75 4.35 4.03 1nal31 LEU 27 HB2 -0.06 0.08 0.20 -0.04 1.64 1.83 1nal31 LEU 27 HB3 -0.04 0.05 0.07 -0.04 1.64 1.69 1nal31 LEU 27 HG -0.09 -0.02 0.08 -0.04 1.64 1.57 1nal31 LEU 27 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 1nal31 LEU 27 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 1nal31 ARG 28 H -0.02 0.44 -0.06 -0.55 8.46 8.26 1nal31 ARG 28 HA -0.01 0.03 0.34 -0.75 4.34 3.95 1nal31 ARG 28 HB2 -0.01 0.11 0.10 -0.04 1.90 2.07 1nal31 ARG 28 HB3 -0.01 0.02 0.06 -0.04 1.80 1.84 1nal31 ARG 28 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 1nal31 ARG 28 HG3 -0.02 0.39 0.18 -0.04 1.67 2.19 1nal31 ARG 28 HD2 -0.02 -0.12 -0.12 -0.04 3.22 2.93 1nal31 ARG 28 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1nal31 ARG 29 H -0.00 0.32 -0.30 -0.55 8.46 7.93 1nal31 ARG 29 HA 0.03 0.01 0.38 -0.75 4.34 4.01 1nal31 ARG 29 HB2 -0.00 0.04 0.31 -0.04 1.90 2.21 1nal31 ARG 29 HB3 -0.01 0.13 0.11 -0.04 1.80 1.99 1nal31 ARG 29 HG2 0.02 -0.00 0.12 -0.04 1.67 1.77 1nal31 ARG 29 HG3 0.02 -0.08 0.09 -0.04 1.67 1.65 1nal31 ARG 29 HD2 -0.01 0.29 0.13 -0.04 3.22 3.59 1nal31 ARG 29 HD3 0.00 -0.01 0.06 -0.04 3.22 3.23 1nal31 LEU 30 H 0.00 0.48 -0.39 -0.55 8.37 7.92 1nal31 LEU 30 HA 0.08 0.01 0.37 -0.75 4.35 4.05 1nal31 LEU 30 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1nal31 LEU 30 HB3 -0.01 0.17 0.23 -0.04 1.64 1.98 1nal31 LEU 30 HG 0.03 -0.05 -0.12 -0.04 1.64 1.46 1nal31 LEU 30 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1nal31 LEU 30 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.70 1nal31 VAL 31 H 0.03 0.58 -0.00 -0.55 8.24 8.29 1nal31 VAL 31 HA 0.04 -0.04 0.38 -0.75 4.13 3.75 1nal31 VAL 31 HB 0.01 0.09 0.20 -0.04 2.12 2.38 1nal31 VAL 31 HG13 -0.00 -0.00 -0.27 -0.04 0.97 0.66 1nal31 VAL 31 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 1nal31 GLN 32 H 0.04 0.60 0.01 -0.55 8.47 8.58 1nal31 GLN 32 HA 0.02 0.01 0.39 -0.75 4.36 4.03 1nal31 GLN 32 HB2 0.05 0.13 0.14 -0.04 2.15 2.43 1nal31 GLN 32 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 1nal31 GLN 32 HG2 0.01 0.04 0.09 -0.04 2.40 2.50 1nal31 GLN 32 HG3 0.01 -0.05 0.03 -0.04 2.39 2.35 1nal31 GLN 32 HE21 -0.01 0.16 0.07 -0.04 6.97 7.15 1nal31 GLN 32 HE22 -0.00 -0.06 0.05 -0.04 7.69 7.64 1nal31 PHE 33 H 0.20 0.48 -0.35 -0.55 8.34 8.11 1nal31 PHE 33 HA 0.02 0.00 0.38 -0.75 4.62 4.27 1nal31 PHE 33 HB2 0.02 0.08 0.11 -0.04 3.15 3.33 1nal31 PHE 33 HB3 0.03 0.07 0.17 -0.04 3.06 3.29 1nal31 PHE 33 HD2 0.05 0.00 -0.02 -0.04 7.28 7.27 1nal31 PHE 33 HE2 0.11 0.11 0.08 -0.04 7.38 7.63 1nal31 PHE 33 HZ 0.22 0.02 0.02 -0.04 7.32 7.54 1nal31 ASN 34 H 0.17 0.56 -0.13 -0.55 8.53 8.58 1nal31 ASN 34 HA -0.01 -0.01 0.44 -0.75 4.76 4.43 1nal31 ASN 34 HB2 0.08 0.21 0.24 -0.04 2.88 3.36 1nal31 ASN 34 HB3 0.06 -0.11 -0.02 -0.04 2.79 2.69 1nal31 ASN 34 HD21 0.13 -0.17 -0.01 -0.04 7.03 6.93 1nal31 ASN 34 HD22 0.10 0.15 -0.02 -0.04 7.74 7.93 1nal31 ILE 35 H 0.02 0.68 0.01 -0.55 8.25 8.41 1nal31 ILE 35 HA -0.00 0.03 0.29 -0.75 4.18 3.74 1nal31 ILE 35 HB -0.00 0.09 0.16 -0.04 1.89 2.10 1nal31 ILE 35 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.38 1nal31 ILE 35 HG13 0.01 0.01 -0.05 -0.04 1.21 1.13 1nal31 ILE 35 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1nal31 ILE 35 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1nal31 GLN 36 H -0.06 0.61 -0.33 -0.55 8.47 8.15 1nal31 GLN 36 HA -0.06 0.02 0.36 -0.75 4.36 3.92 1nal31 GLN 36 HB2 -0.12 0.14 0.16 -0.04 2.15 2.29 1nal31 GLN 36 HB3 -0.11 -0.08 0.07 -0.04 2.02 1.86 1nal31 GLN 36 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.30 1nal31 GLN 36 HG3 -0.02 0.10 0.06 -0.04 2.39 2.49 1nal31 GLN 36 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1nal31 GLN 36 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1nal31 GLN 37 H -0.16 0.43 -0.29 -0.55 8.47 7.91 1nal31 GLN 37 HA -0.12 0.00 0.49 -0.75 4.36 3.98 1nal31 GLN 37 HB2 -0.36 0.08 0.12 -0.04 2.15 1.95 1nal31 GLN 37 HB3 -0.09 0.17 0.24 -0.04 2.02 2.29 1nal31 GLN 37 HG2 0.15 -0.06 -0.08 -0.04 2.40 2.37 1nal31 GLN 37 HG3 0.45 -0.07 0.07 -0.04 2.39 2.80 1nal31 GLN 37 HE21 0.18 0.05 -0.02 -0.04 6.97 7.14 1nal31 GLN 37 HE22 0.05 0.06 0.04 -0.04 7.69 7.80 1nal31 GLY 38 H -0.04 0.47 -0.52 -0.55 8.43 7.79 1nal31 GLY 38 HA2 -0.00 0.14 0.29 -0.51 4.01 3.93 1nal31 GLY 38 HA3 0.01 -0.04 0.39 -0.51 4.01 3.86 1nal31 ILE 39 H 0.02 0.29 -0.11 -0.55 8.25 7.89 1nal31 ILE 39 HA 0.04 -0.01 0.46 -0.75 4.18 3.91 1nal31 ILE 39 HB 0.05 0.08 0.00 -0.04 1.89 1.98 1nal31 ILE 39 HG12 0.11 -0.14 -0.00 -0.04 1.49 1.41 1nal31 ILE 39 HG13 0.09 0.10 0.09 -0.04 1.21 1.45 1nal31 ILE 39 HG23 0.05 -0.04 -0.21 -0.04 0.93 0.69 1nal31 ILE 39 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1nal31 ASP 40 H 0.06 0.39 0.35 -0.55 8.40 8.65 1nal31 ASP 40 HA 0.04 0.17 0.56 -0.75 4.63 4.65 1nal31 ASP 40 HB2 0.09 -0.02 -0.02 -0.04 2.71 2.72 1nal31 ASP 40 HB3 0.07 0.06 0.01 -0.04 2.70 2.81 1nal31 GLY 41 H 0.06 0.16 -0.05 -0.55 8.43 8.06 1nal31 GLY 41 HA2 0.03 0.06 0.26 -0.51 4.01 3.86 1nal31 GLY 41 HA3 0.06 0.15 0.46 -0.51 4.01 4.17 1nal31 LEU 42 H 0.05 0.63 0.29 -0.55 8.37 8.80 1nal31 LEU 42 HA 0.05 0.17 0.93 -0.75 4.35 4.75 1nal31 LEU 42 HB2 0.04 0.03 0.02 -0.04 1.64 1.68 1nal31 LEU 42 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.55 1nal31 LEU 42 HG 0.03 -0.00 -0.32 -0.04 1.64 1.31 1nal31 LEU 42 HD13 0.02 0.01 -0.08 -0.04 0.93 0.85 1nal31 LEU 42 HD23 0.05 0.01 -0.07 -0.04 0.89 0.83 1nal31 TYR 43 H 0.10 0.56 0.16 -0.55 8.29 8.56 1nal31 TYR 43 HA -0.02 0.22 0.66 -0.75 4.56 4.67 1nal31 TYR 43 HB2 -0.18 0.06 -0.16 -0.04 3.06 2.74 1nal31 TYR 43 HB3 -0.16 -0.11 0.06 -0.04 2.98 2.73 1nal31 TYR 43 HD2 -0.19 -0.03 -0.18 -0.04 7.15 6.70 1nal31 TYR 43 HE2 -0.23 -0.05 -0.20 -0.04 6.85 6.32 1nal31 VAL 44 H -0.12 0.81 0.20 -0.55 8.24 8.58 1nal31 VAL 44 HA -0.06 0.08 1.18 -0.75 4.13 4.58 1nal31 VAL 44 HB 0.02 0.02 -0.02 -0.04 2.12 2.10 1nal31 VAL 44 HG13 0.20 0.03 -0.19 -0.04 0.97 0.97 1nal31 VAL 44 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1nal31 GLY 45 H -0.07 0.19 0.16 -0.55 8.43 8.16 1nal31 GLY 45 HA2 -0.06 0.06 0.30 -0.51 4.01 3.80 1nal31 GLY 45 HA3 -0.08 0.32 0.59 -0.51 4.01 4.34 1nal31 GLY 46 H -0.07 0.05 -0.12 -0.55 8.43 7.74 1nal31 GLY 46 HA2 -0.35 0.27 0.56 -0.51 4.01 3.97 1nal31 GLY 46 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.71 1nal31 SER 47 H 0.13 0.19 0.08 -0.55 8.46 8.31 1nal31 SER 47 HA 0.27 0.12 0.44 -0.75 4.49 4.57 1nal31 SER 47 HB2 0.23 -0.05 0.07 -0.04 3.95 4.16 1nal31 SER 47 HB3 0.34 0.08 0.01 -0.04 3.93 4.32 1nal31 THR 48 H -0.08 0.08 -0.12 -0.55 8.28 7.61 1nal31 THR 48 HA -1.46 0.07 0.31 -0.75 4.39 2.57 1nal31 THR 48 HB -0.20 0.01 -0.23 -0.04 4.32 3.85 1nal31 THR 48 HG23 -0.35 0.05 -0.13 -0.04 1.22 0.75 1nal31 GLY 49 H -0.15 -0.05 -0.89 -0.55 8.43 6.80 1nal31 GLY 49 HA2 -0.16 0.14 0.43 -0.51 4.01 3.91 1nal31 GLY 49 HA3 -0.10 -0.07 0.23 -0.51 4.01 3.55 1nal31 GLU 50 H -0.09 0.43 -0.68 -0.55 8.60 7.72 1nal31 GLU 50 HA 0.27 0.02 0.24 -0.75 4.29 4.07 1nal31 GLU 50 HB2 0.30 0.21 -0.17 -0.04 2.09 2.39 1nal31 GLU 50 HB3 0.36 -0.04 0.17 -0.04 1.99 2.43 1nal31 GLU 50 HG2 0.48 -0.03 0.03 -0.04 2.34 2.77 1nal31 GLU 50 HG3 0.09 0.07 -0.11 -0.04 2.34 2.35 1nal31 ALA 51 H -0.08 0.36 -0.34 -0.55 8.40 7.79 1nal31 ALA 51 HA -0.06 0.08 0.12 -0.75 4.34 3.73 1nal31 ALA 51 HB3 -0.37 -0.04 -0.18 -0.04 1.41 0.78 1nal31 PHE 52 H -0.06 0.05 -0.33 -0.55 8.34 7.44 1nal31 PHE 52 HA 0.15 0.16 0.51 -0.75 4.62 4.68 1nal31 PHE 52 HB2 0.15 -0.00 0.02 -0.04 3.15 3.28 1nal31 PHE 52 HB3 0.20 0.02 0.14 -0.04 3.06 3.38 1nal31 PHE 52 HD2 0.21 -0.00 -0.03 -0.04 7.28 7.42 1nal31 PHE 52 HE2 0.24 -0.00 -0.09 -0.04 7.38 7.49 1nal31 PHE 52 HZ 0.39 -0.06 -0.10 -0.04 7.32 7.51 1nal31 VAL 53 H 0.14 0.40 -0.48 -0.55 8.24 7.75 1nal31 VAL 53 HA 0.10 0.12 0.66 -0.75 4.13 4.25 1nal31 VAL 53 HB 0.21 -0.12 -0.09 -0.04 2.12 2.08 1nal31 VAL 53 HG13 0.09 0.03 0.00 -0.04 0.97 1.05 1nal31 VAL 53 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 1nal31 GLN 54 H 0.09 0.33 -0.12 -0.55 8.47 8.22 1nal31 GLN 54 HA 0.07 0.15 0.90 -0.75 4.36 4.72 1nal31 GLN 54 HB2 0.05 0.12 0.01 -0.04 2.15 2.29 1nal31 GLN 54 HB3 0.07 -0.14 0.06 -0.04 2.02 1.97 1nal31 GLN 54 HG2 0.24 -0.01 -0.09 -0.04 2.40 2.49 1nal31 GLN 54 HG3 0.18 0.09 -0.30 -0.04 2.39 2.32 1nal31 GLN 54 HE21 0.01 -0.01 -0.15 -0.04 6.97 6.79 1nal31 GLN 54 HE22 0.04 -0.05 -0.22 -0.04 7.69 7.42 1nal31 SER 55 H 0.04 0.07 0.16 -0.55 8.46 8.18 1nal31 SER 55 HA 0.03 0.20 0.66 -0.75 4.49 4.64 1nal31 SER 55 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 1nal31 SER 55 HB3 0.02 0.14 0.11 -0.04 3.93 4.16 1nal31 LEU 56 H 0.02 0.18 0.16 -0.55 8.37 8.18 1nal31 LEU 56 HA 0.00 0.17 0.29 -0.75 4.35 4.06 1nal31 LEU 56 HB2 0.00 -0.06 0.14 -0.04 1.64 1.68 1nal31 LEU 56 HB3 -0.01 0.08 0.00 -0.04 1.64 1.67 1nal31 LEU 56 HG 0.01 -0.03 0.10 -0.04 1.64 1.68 1nal31 LEU 56 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 1nal31 LEU 56 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1nal31 SER 57 H 0.01 0.09 -0.11 -0.55 8.46 7.91 1nal31 SER 57 HA 0.02 0.11 0.36 -0.75 4.49 4.23 1nal31 SER 57 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1nal31 SER 57 HB3 0.02 0.08 0.01 -0.04 3.93 4.00 1nal31 GLU 58 H 0.02 0.03 -0.27 -0.55 8.60 7.83 1nal31 GLU 58 HA 0.03 0.06 0.46 -0.75 4.29 4.08 1nal31 GLU 58 HB2 0.05 0.02 0.18 -0.04 2.09 2.29 1nal31 GLU 58 HB3 0.07 0.07 0.04 -0.04 1.99 2.13 1nal31 GLU 58 HG2 0.05 0.02 0.08 -0.04 2.34 2.45 1nal31 GLU 58 HG3 0.04 -0.07 0.07 -0.04 2.34 2.33 1nal31 ARG 59 H 0.01 0.49 -0.28 -0.55 8.46 8.13 1nal31 ARG 59 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1nal31 ARG 59 HB2 -0.02 0.08 0.17 -0.04 1.90 2.10 1nal31 ARG 59 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 1nal31 ARG 59 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.52 1nal31 ARG 59 HG3 0.00 0.03 -0.14 -0.04 1.67 1.52 1nal31 ARG 59 HD2 -0.04 0.25 -0.07 -0.04 3.22 3.32 1nal31 ARG 59 HD3 -0.02 -0.12 -0.16 -0.04 3.22 2.87 1nal31 GLU 60 H 0.01 0.72 0.10 -0.55 8.60 8.88 1nal31 GLU 60 HA 0.06 0.07 0.44 -0.75 4.29 4.11 1nal31 GLU 60 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 1nal31 GLU 60 HB3 0.19 -0.01 0.05 -0.04 1.99 2.18 1nal31 GLU 60 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1nal31 GLU 60 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 1nal31 GLN 61 H 0.01 0.47 -0.37 -0.55 8.47 8.03 1nal31 GLN 61 HA -0.06 0.02 0.34 -0.75 4.36 3.91 1nal31 GLN 61 HB2 0.00 0.20 0.21 -0.04 2.15 2.51 1nal31 GLN 61 HB3 -0.02 -0.01 -0.12 -0.04 2.02 1.83 1nal31 GLN 61 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1nal31 GLN 61 HG3 -0.00 0.00 0.01 -0.04 2.39 2.36 1nal31 GLN 61 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.88 1nal31 GLN 61 HE22 0.01 0.00 -0.08 -0.04 7.69 7.58 1nal31 VAL 62 H -0.02 0.43 -0.15 -0.55 8.24 7.95 1nal31 VAL 62 HA -0.03 0.01 0.57 -0.75 4.13 3.93 1nal31 VAL 62 HB -0.03 0.15 0.07 -0.04 2.12 2.27 1nal31 VAL 62 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1nal31 VAL 62 HG23 -0.04 0.08 0.05 -0.04 0.95 1.01 1nal31 LEU 63 H -0.01 0.35 -0.38 -0.55 8.37 7.78 1nal31 LEU 63 HA 0.17 -0.00 0.31 -0.75 4.35 4.07 1nal31 LEU 63 HB2 0.12 0.19 0.25 -0.04 1.64 2.16 1nal31 LEU 63 HB3 0.12 0.01 -0.02 -0.04 1.64 1.70 1nal31 LEU 63 HG -0.08 0.19 0.02 -0.04 1.64 1.72 1nal31 LEU 63 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1nal31 LEU 63 HD23 -0.50 -0.01 -0.08 -0.04 0.89 0.26 1nal31 GLU 64 H -0.24 0.61 0.03 -0.55 8.60 8.46 1nal31 GLU 64 HA -0.58 0.07 0.29 -0.75 4.29 3.32 1nal31 GLU 64 HB2 -1.31 0.02 0.11 -0.04 2.09 0.87 1nal31 GLU 64 HB3 -0.34 0.04 0.15 -0.04 1.99 1.80 1nal31 GLU 64 HG2 -0.25 -0.01 -0.15 -0.04 2.34 1.89 1nal31 GLU 64 HG3 -0.53 0.03 0.04 -0.04 2.34 1.85 1nal31 ILE 65 H -0.10 0.43 -0.31 -0.55 8.25 7.73 1nal31 ILE 65 HA -0.07 0.02 0.39 -0.75 4.18 3.77 1nal31 ILE 65 HB -0.04 0.04 0.15 -0.04 1.89 2.00 1nal31 ILE 65 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.38 1nal31 ILE 65 HG13 -0.07 0.31 0.14 -0.04 1.21 1.55 1nal31 ILE 65 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1nal31 ILE 65 HD13 -0.03 -0.05 -0.01 -0.04 0.88 0.74 1nal31 VAL 66 H 0.02 0.70 -0.12 -0.55 8.24 8.29 1nal31 VAL 66 HA -0.03 0.07 0.72 -0.75 4.13 4.14 1nal31 VAL 66 HB 0.00 -0.06 0.04 -0.04 2.12 2.06 1nal31 VAL 66 HG13 0.03 0.15 0.02 -0.04 0.97 1.13 1nal31 VAL 66 HG23 0.07 -0.00 -0.17 -0.04 0.95 0.80 1nal31 ALA 67 H -0.01 0.57 -0.15 -0.55 8.40 8.27 1nal31 ALA 67 HA -0.37 -0.02 0.42 -0.75 4.34 3.62 1nal31 ALA 67 HB3 -0.06 0.07 0.10 -0.04 1.41 1.48 1nal31 GLU 68 H -0.07 0.57 -0.00 -0.55 8.60 8.55 1nal31 GLU 68 HA -0.04 0.01 0.27 -0.75 4.29 3.77 1nal31 GLU 68 HB2 -0.05 0.13 0.16 -0.04 2.09 2.28 1nal31 GLU 68 HB3 -0.04 -0.05 -0.08 -0.04 1.99 1.78 1nal31 GLU 68 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.30 1nal31 GLU 68 HG3 -0.08 0.14 0.08 -0.04 2.34 2.45 1nal31 GLU 69 H -0.05 0.21 -0.51 -0.55 8.60 7.70 1nal31 GLU 69 HA -0.03 0.08 0.72 -0.75 4.29 4.31 1nal31 GLU 69 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1nal31 GLU 69 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.86 1nal31 GLU 69 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1nal31 GLU 69 HG3 -0.02 -0.13 0.03 -0.04 2.34 2.19 1nal31 GLY 70 H -0.09 0.62 0.04 -0.55 8.43 8.46 1nal31 GLY 70 HA2 -0.05 0.09 0.88 -0.51 4.01 4.43 1nal31 GLY 70 HA3 -0.08 -0.08 0.27 -0.51 4.01 3.61 1nal31 LYS 71 H -0.13 0.62 0.26 -0.55 8.42 8.62 1nal31 LYS 71 HA -0.12 -0.06 0.40 -0.75 4.32 3.78 1nal31 LYS 71 HB2 -0.13 0.02 0.18 -0.04 1.87 1.89 1nal31 LYS 71 HB3 -0.07 0.01 0.11 -0.04 1.79 1.81 1nal31 LYS 71 HG2 -0.05 -0.03 0.06 -0.04 1.46 1.39 1nal31 LYS 71 HG3 -0.04 0.09 0.10 -0.04 1.46 1.57 1nal31 LYS 71 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1nal31 LYS 71 HD3 -0.03 -0.01 -0.11 -0.04 1.68 1.48 1nal31 LYS 71 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.85 1nal31 LYS 71 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1nal31 GLY 72 H -0.05 0.14 0.21 -0.55 8.43 8.18 1nal31 GLY 72 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.79 1nal31 GLY 72 HA3 -0.02 0.11 0.44 -0.51 4.01 4.03 1nal31 LYS 73 H -0.03 0.79 -0.10 -0.55 8.42 8.52 1nal31 LYS 73 HA -0.01 0.04 0.66 -0.75 4.32 4.25 1nal31 LYS 73 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1nal31 LYS 73 HB3 -0.02 0.03 0.16 -0.04 1.79 1.91 1nal31 LYS 73 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 1nal31 LYS 73 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.29 1nal31 LYS 73 HD2 -0.01 0.04 0.15 -0.04 1.69 1.83 1nal31 LYS 73 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1nal31 LYS 73 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1nal31 LYS 73 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1nal31 ILE 74 H -0.03 0.26 0.04 -0.55 8.25 7.97 1nal31 ILE 74 HA 0.00 0.23 0.69 -0.75 4.18 4.35 1nal31 ILE 74 HB 0.02 0.03 -0.16 -0.04 1.89 1.74 1nal31 ILE 74 HG12 -0.02 0.00 -0.10 -0.04 1.49 1.33 1nal31 ILE 74 HG13 -0.02 -0.03 -0.34 -0.04 1.21 0.78 1nal31 ILE 74 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 1nal31 ILE 74 HD13 0.01 -0.05 -0.21 -0.04 0.88 0.59 1nal31 LYS 75 H 0.03 0.56 0.30 -0.55 8.42 8.76 1nal31 LYS 75 HA 0.01 0.09 0.61 -0.75 4.32 4.28 1nal31 LYS 75 HB2 0.06 0.03 0.07 -0.04 1.87 1.99 1nal31 LYS 75 HB3 0.07 -0.06 -0.11 -0.04 1.79 1.65 1nal31 LYS 75 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 1nal31 LYS 75 HG3 0.06 0.11 -0.00 -0.04 1.46 1.58 1nal31 LYS 75 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 1nal31 LYS 75 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 1nal31 LYS 75 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1nal31 LYS 75 HE3 0.04 0.18 0.03 -0.04 2.99 3.20 1nal31 LEU 76 H 0.01 0.19 0.19 -0.55 8.37 8.21 1nal31 LEU 76 HA 0.05 0.20 0.99 -0.75 4.35 4.84 1nal31 LEU 76 HB2 -0.21 0.06 0.17 -0.04 1.64 1.62 1nal31 LEU 76 HB3 -0.31 -0.03 -0.02 -0.04 1.64 1.23 1nal31 LEU 76 HG -0.25 -0.04 -0.14 -0.04 1.64 1.16 1nal31 LEU 76 HD13 -0.08 0.04 -0.32 -0.04 0.93 0.53 1nal31 LEU 76 HD23 -0.63 0.04 -0.10 -0.04 0.89 0.15 1nal31 ILE 77 H 0.13 0.66 0.30 -0.55 8.25 8.79 1nal31 ILE 77 HA 0.14 0.22 0.66 -0.75 4.18 4.45 1nal31 ILE 77 HB 0.16 -0.11 0.01 -0.04 1.89 1.91 1nal31 ILE 77 HG12 0.13 0.09 -0.33 -0.04 1.49 1.34 1nal31 ILE 77 HG13 0.12 0.01 -0.30 -0.04 1.21 1.00 1nal31 ILE 77 HG23 0.09 -0.01 -0.39 -0.04 0.93 0.58 1nal31 ILE 77 HD13 0.11 0.00 -0.25 -0.04 0.88 0.70 1nal31 ALA 78 H -0.02 0.52 0.15 -0.55 8.40 8.49 1nal31 ALA 78 HA -0.25 0.17 1.11 -0.75 4.34 4.61 1nal31 ALA 78 HB3 -0.65 0.03 0.04 -0.04 1.41 0.80 1nal31 HIS 79 H -0.31 0.76 0.17 -0.55 8.41 8.48 1nal31 HIS 79 HA -0.19 0.02 0.58 -0.75 4.63 4.29 1nal31 HIS 79 HB2 -0.56 -0.14 -0.26 -0.04 3.26 2.27 1nal31 HIS 79 HB3 -0.25 0.02 -0.62 -0.04 3.20 2.31 1nal31 HIS 79 HD2 0.29 0.01 -0.27 -0.04 6.97 6.96 1nal31 HIS 79 HE1 0.34 0.19 -0.01 -0.04 7.75 8.23 1nal31 VAL 80 H -0.40 0.76 0.43 -0.55 8.24 8.47 1nal31 VAL 80 HA -0.24 0.12 0.60 -0.75 4.13 3.85 1nal31 VAL 80 HB -0.18 0.07 0.02 -0.04 2.12 1.99 1nal31 VAL 80 HG13 -0.12 0.00 -0.13 -0.04 0.97 0.68 1nal31 VAL 80 HG23 -0.18 -0.05 -0.33 -0.04 0.95 0.35 1nal31 GLY 81 H -0.96 -0.00 0.15 -0.55 8.43 7.07 1nal31 GLY 81 HA2 -0.03 0.08 0.53 -0.51 4.01 4.08 1nal31 GLY 81 HA3 0.03 -0.14 0.39 -0.51 4.01 3.78 1nal31 CYS 82 H 0.08 0.23 0.22 -0.55 8.50 8.48 1nal31 CYS 82 HA 0.25 0.19 0.71 -0.75 4.58 4.98 1nal31 CYS 82 HB2 0.03 0.12 0.07 -0.04 2.97 3.16 1nal31 CYS 82 HB3 0.05 -0.16 0.18 -0.04 2.97 3.01 1nal31 VAL 83 H -0.05 0.13 0.17 -0.55 8.24 7.94 1nal31 VAL 83 HA -0.23 0.11 0.69 -0.75 4.13 3.95 1nal31 VAL 83 HB -0.08 -0.06 0.11 -0.04 2.12 2.06 1nal31 VAL 83 HG13 0.15 0.02 0.02 -0.04 0.97 1.11 1nal31 VAL 83 HG23 -0.66 -0.02 0.05 -0.04 0.95 0.28 1nal31 THR 84 H -0.00 -0.02 0.02 -0.55 8.28 7.73 1nal31 THR 84 HA -0.01 0.17 0.48 -0.75 4.39 4.27 1nal31 THR 84 HB -0.00 -0.21 -0.04 -0.04 4.32 4.03 1nal31 THR 84 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.18 1nal31 THR 85 H -0.01 0.17 0.20 -0.55 8.28 8.09 1nal31 THR 85 HA -0.06 0.21 0.38 -0.75 4.39 4.17 1nal31 THR 85 HB -0.06 -0.05 0.16 -0.04 4.32 4.34 1nal31 THR 85 HG23 -0.26 0.04 0.01 -0.04 1.22 0.97 1nal31 ALA 86 H -0.04 0.06 0.05 -0.55 8.40 7.92 1nal31 ALA 86 HA -0.06 0.14 0.22 -0.75 4.34 3.89 1nal31 ALA 86 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1nal31 GLU 87 H -0.02 0.00 -0.34 -0.55 8.60 7.69 1nal31 GLU 87 HA -0.03 0.09 0.47 -0.75 4.29 4.07 1nal31 GLU 87 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.05 1nal31 GLU 87 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1nal31 GLU 87 HG2 -0.01 0.03 0.04 -0.04 2.34 2.37 1nal31 GLU 87 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1nal31 SER 88 H -0.03 0.29 -0.29 -0.55 8.46 7.88 1nal31 SER 88 HA -0.07 0.29 0.50 -0.75 4.49 4.46 1nal31 SER 88 HB2 -0.14 0.18 0.25 -0.04 3.95 4.20 1nal31 SER 88 HB3 -0.13 -0.02 0.02 -0.04 3.93 3.75 1nal31 GLN 89 H -0.09 0.52 -0.20 -0.55 8.47 8.15 1nal31 GLN 89 HA -0.10 0.06 0.36 -0.75 4.36 3.93 1nal31 GLN 89 HB2 -0.07 0.11 0.10 -0.04 2.15 2.24 1nal31 GLN 89 HB3 -0.07 0.01 0.03 -0.04 2.02 1.94 1nal31 GLN 89 HG2 -0.12 0.06 -0.20 -0.04 2.40 2.10 1nal31 GLN 89 HG3 -0.13 0.20 -0.14 -0.04 2.39 2.28 1nal31 GLN 89 HE21 -0.06 -0.06 -0.00 -0.04 6.97 6.80 1nal31 GLN 89 HE22 -0.08 0.34 0.02 -0.04 7.69 7.94 1nal31 GLN 90 H -0.06 0.30 -0.24 -0.55 8.47 7.93 1nal31 GLN 90 HA -0.06 0.03 0.31 -0.75 4.36 3.88 1nal31 GLN 90 HB2 -0.04 0.05 0.21 -0.04 2.15 2.32 1nal31 GLN 90 HB3 -0.04 0.09 0.17 -0.04 2.02 2.19 1nal31 GLN 90 HG2 -0.04 -0.01 -0.06 -0.04 2.40 2.25 1nal31 GLN 90 HG3 -0.04 0.01 0.06 -0.04 2.39 2.38 1nal31 GLN 90 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.86 1nal31 GLN 90 HE22 -0.03 0.06 0.02 -0.04 7.69 7.70 1nal31 LEU 91 H -0.07 0.47 -0.16 -0.55 8.37 8.06 1nal31 LEU 91 HA -0.09 -0.02 0.43 -0.75 4.35 3.92 1nal31 LEU 91 HB2 -0.09 0.16 0.20 -0.04 1.64 1.88 1nal31 LEU 91 HB3 -0.13 0.01 0.04 -0.04 1.64 1.51 1nal31 LEU 91 HG -0.09 0.01 -0.02 -0.04 1.64 1.50 1nal31 LEU 91 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.83 1nal31 LEU 91 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1nal31 ALA 92 H -0.10 0.49 -0.20 -0.55 8.40 8.04 1nal31 ALA 92 HA -0.12 -0.02 0.37 -0.75 4.34 3.81 1nal31 ALA 92 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1nal31 ALA 93 H -0.09 0.64 -0.08 -0.55 8.40 8.32 1nal31 ALA 93 HA -0.08 0.24 0.45 -0.75 4.34 4.20 1nal31 ALA 93 HB3 -0.08 -0.00 0.12 -0.04 1.41 1.40 1nal31 SER 94 H -0.15 0.33 -0.38 -0.55 8.46 7.71 1nal31 SER 94 HA -0.43 0.02 0.48 -0.75 4.49 3.81 1nal31 SER 94 HB2 -0.16 0.13 0.16 -0.04 3.95 4.04 1nal31 SER 94 HB3 -0.38 -0.08 0.07 -0.04 3.93 3.51 1nal31 ALA 95 H -0.19 0.47 -0.15 -0.55 8.40 7.99 1nal31 ALA 95 HA -0.17 -0.05 0.32 -0.75 4.34 3.68 1nal31 ALA 95 HB3 -0.23 0.04 0.09 -0.04 1.41 1.27 1nal31 LYS 96 H -0.09 0.43 -0.25 -0.55 8.42 7.95 1nal31 LYS 96 HA 0.02 0.08 0.36 -0.75 4.32 4.03 1nal31 LYS 96 HB2 -0.04 0.08 0.11 -0.04 1.87 1.97 1nal31 LYS 96 HB3 -0.05 -0.02 0.12 -0.04 1.79 1.79 1nal31 LYS 96 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1nal31 LYS 96 HG3 -0.01 0.24 -0.12 -0.04 1.46 1.52 1nal31 LYS 96 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1nal31 LYS 96 HD3 -0.02 -0.06 -0.10 -0.04 1.68 1.46 1nal31 LYS 96 HE2 -0.01 -0.10 0.00 -0.04 2.99 2.84 1nal31 LYS 96 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1nal31 ARG 97 H -0.15 0.52 -0.06 -0.55 8.46 8.22 1nal31 ARG 97 HA -0.06 -0.03 0.32 -0.75 4.34 3.81 1nal31 ARG 97 HB2 -0.20 0.05 0.19 -0.04 1.90 1.90 1nal31 ARG 97 HB3 -0.56 0.08 0.25 -0.04 1.80 1.54 1nal31 ARG 97 HG2 -0.08 0.02 -0.14 -0.04 1.67 1.42 1nal31 ARG 97 HG3 -0.07 -0.04 0.05 -0.04 1.67 1.57 1nal31 ARG 97 HD2 -0.32 -0.03 0.01 -0.04 3.22 2.84 1nal31 ARG 97 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1nal31 TYR 98 H -0.26 0.75 -0.12 -0.55 8.29 8.11 1nal31 TYR 98 HA 0.07 0.00 0.43 -0.75 4.56 4.31 1nal31 TYR 98 HB2 0.36 0.01 -0.03 -0.04 3.06 3.36 1nal31 TYR 98 HB3 0.23 -0.08 0.02 -0.04 2.98 3.11 1nal31 TYR 98 HD2 0.05 0.01 -0.14 -0.04 7.15 7.03 1nal31 TYR 98 HE2 0.00 -0.05 0.01 -0.04 6.85 6.77 1nal31 GLY 99 H 0.16 0.55 -0.33 -0.55 8.43 8.26 1nal31 GLY 99 HA2 0.08 0.09 0.35 -0.51 4.01 4.02 1nal31 GLY 99 HA3 0.06 0.01 0.59 -0.51 4.01 4.15 1nal31 PHE 100 H 0.41 0.43 0.13 -0.55 8.34 8.75 1nal31 PHE 100 HA 0.02 0.03 0.71 -0.75 4.62 4.62 1nal31 PHE 100 HB2 0.01 0.01 0.05 -0.04 3.15 3.17 1nal31 PHE 100 HB3 0.00 0.08 0.07 -0.04 3.06 3.18 1nal31 PHE 100 HD2 0.04 0.03 -0.38 -0.04 7.28 6.93 1nal31 PHE 100 HE2 0.06 -0.04 -0.19 -0.04 7.38 7.17 1nal31 PHE 100 HZ -0.00 0.05 0.04 -0.04 7.32 7.37 1nal31 ASP 101 H 0.11 0.42 0.36 -0.55 8.40 8.74 1nal31 ASP 101 HA 0.07 0.18 0.56 -0.75 4.63 4.68 1nal31 ASP 101 HB2 0.08 -0.06 -0.04 -0.04 2.71 2.64 1nal31 ASP 101 HB3 0.05 0.03 0.09 -0.04 2.70 2.83 1nal31 ALA 102 H 0.15 0.34 0.09 -0.55 8.40 8.43 1nal31 ALA 102 HA 0.07 0.19 0.47 -0.75 4.34 4.32 1nal31 ALA 102 HB3 0.11 0.01 -0.11 -0.04 1.41 1.37 1nal31 VAL 103 H 0.06 0.75 0.26 -0.55 8.24 8.76 1nal31 VAL 103 HA -0.05 0.10 0.86 -0.75 4.13 4.29 1nal31 VAL 103 HB -0.00 0.08 -0.18 -0.04 2.12 1.97 1nal31 VAL 103 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 1nal31 VAL 103 HG23 -0.09 -0.01 0.03 -0.04 0.95 0.84 1nal31 SER 104 H -0.05 0.60 0.42 -0.55 8.46 8.88 1nal31 SER 104 HA 0.18 0.12 0.86 -0.75 4.49 4.89 1nal31 SER 104 HB2 0.19 0.05 -0.34 -0.04 3.95 3.82 1nal31 SER 104 HB3 0.01 -0.05 -0.26 -0.04 3.93 3.59 1nal31 ALA 105 H 0.37 0.42 0.20 -0.55 8.40 8.84 1nal31 ALA 105 HA 0.20 -0.13 0.70 -0.75 4.34 4.36 1nal31 ALA 105 HB3 0.05 0.07 -0.09 -0.04 1.41 1.40 1nal31 VAL 106 H 0.76 0.07 0.09 -0.55 8.24 8.61 1nal31 VAL 106 HA 0.21 0.13 0.52 -0.75 4.13 4.23 1nal31 VAL 106 HB 0.20 0.21 -0.22 -0.04 2.12 2.27 1nal31 VAL 106 HG13 -0.25 -0.03 -0.03 -0.04 0.97 0.62 1nal31 VAL 106 HG23 0.61 -0.00 -0.20 -0.04 0.95 1.32 1nal31 THR 107 H 0.14 0.12 0.16 -0.55 8.28 8.15 1nal31 THR 107 HA 0.16 0.11 0.38 -0.75 4.39 4.29 1nal31 THR 107 HB -0.14 0.07 -0.04 -0.04 4.32 4.16 1nal31 THR 107 HG23 0.07 0.01 0.02 -0.04 1.22 1.27 1nal31 PRO 108 HA -0.06 -0.04 0.33 -0.51 4.44 4.16 1nal31 PRO 108 HB2 -0.12 0.03 0.04 -0.04 2.28 2.19 1nal31 PRO 108 HB3 -0.50 0.13 0.19 -0.04 2.02 1.80 1nal31 PRO 108 HG2 -0.34 -0.04 0.06 -0.04 2.03 1.67 1nal31 PRO 108 HG3 -1.02 0.01 0.06 -0.04 2.03 1.03 1nal31 PRO 108 HD2 0.35 -0.02 0.19 -0.04 3.68 4.16 1nal31 PRO 108 HD3 -0.59 0.19 0.20 -0.04 3.65 3.41 1nal31 PHE 109 H -0.62 -0.01 0.12 -0.55 8.34 7.29 1nal31 PHE 109 HA 0.11 0.27 0.73 -0.75 4.62 4.98 1nal31 PHE 109 HB2 -0.03 -0.04 0.23 -0.04 3.15 3.27 1nal31 PHE 109 HB3 -0.01 0.05 0.08 -0.04 3.06 3.13 1nal31 PHE 109 HD2 -0.04 0.09 -0.08 -0.04 7.28 7.21 1nal31 PHE 109 HE2 -0.26 0.00 -0.09 -0.04 7.38 7.00 1nal31 PHE 109 HZ -1.03 -0.01 -0.05 -0.04 7.32 6.19 1nal31 TYR 110 H 0.20 0.26 0.11 -0.55 8.29 8.31 1nal31 TYR 110 HA -0.07 0.03 0.40 -0.75 4.56 4.17 1nal31 TYR 110 HB2 -0.02 -0.05 -0.09 -0.04 3.06 2.85 1nal31 TYR 110 HB3 -0.35 0.06 0.29 -0.04 2.98 2.94 1nal31 TYR 110 HD2 -0.68 0.00 -0.09 -0.04 7.15 6.34 1nal31 TYR 110 HE2 -0.24 -0.01 -0.02 -0.04 6.85 6.55 1nal31 TYR 111 H -0.10 0.32 0.07 -0.55 8.29 8.03 1nal31 TYR 111 HA -0.22 0.14 0.57 -0.75 4.56 4.30 1nal31 TYR 111 HB2 -1.07 -0.01 0.02 -0.04 3.06 1.96 1nal31 TYR 111 HB3 -0.48 0.02 -0.03 -0.04 2.98 2.46 1nal31 TYR 111 HD2 0.04 0.04 0.03 -0.04 7.15 7.22 1nal31 TYR 111 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82 1nal31 PRO 112 HA -0.13 0.16 0.63 -0.51 4.44 4.59 1nal31 PRO 112 HB2 -0.04 -0.01 0.14 -0.04 2.28 2.34 1nal31 PRO 112 HB3 -0.07 0.05 0.11 -0.04 2.02 2.06 1nal31 PRO 112 HG2 -0.06 -0.02 0.15 -0.04 2.03 2.06 1nal31 PRO 112 HG3 -0.05 0.03 0.11 -0.04 2.03 2.07 1nal31 PRO 112 HD2 -0.03 0.03 0.15 -0.04 3.68 3.79 1nal31 PRO 112 HD3 -0.09 0.20 0.22 -0.04 3.65 3.93 1nal31 PHE 113 H -0.32 0.41 0.03 -0.55 8.34 7.91 1nal31 PHE 113 HA -0.05 0.05 0.54 -0.75 4.62 4.40 1nal31 PHE 113 HB2 -0.49 0.05 -0.07 -0.04 3.15 2.61 1nal31 PHE 113 HB3 -0.27 -0.14 0.04 -0.04 3.06 2.66 1nal31 PHE 113 HD2 -0.16 0.08 -0.04 -0.04 7.28 7.12 1nal31 PHE 113 HE2 -0.09 -0.01 -0.13 -0.04 7.38 7.11 1nal31 PHE 113 HZ 0.08 -0.05 -0.01 -0.04 7.32 7.30 1nal31 SER 114 H 0.13 0.05 0.18 -0.55 8.46 8.27 1nal31 SER 114 HA 0.15 0.28 0.65 -0.75 4.49 4.82 1nal31 SER 114 HB2 0.11 0.00 0.17 -0.04 3.95 4.20 1nal31 SER 114 HB3 0.08 0.17 0.09 -0.04 3.93 4.23 1nal31 PHE 115 H 0.30 0.23 0.17 -0.55 8.34 8.49 1nal31 PHE 115 HA 0.28 0.15 0.41 -0.75 4.62 4.71 1nal31 PHE 115 HB2 0.11 0.06 0.11 -0.04 3.15 3.39 1nal31 PHE 115 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 1nal31 PHE 115 HD2 0.07 0.01 -0.05 -0.04 7.28 7.28 1nal31 PHE 115 HE2 0.02 0.05 -0.06 -0.04 7.38 7.36 1nal31 PHE 115 HZ 0.01 0.18 0.04 -0.04 7.32 7.51 1nal31 GLU 116 H 0.10 0.07 -0.17 -0.55 8.60 8.05 1nal31 GLU 116 HA -0.12 0.16 0.44 -0.75 4.29 4.02 1nal31 GLU 116 HB2 0.02 -0.06 0.09 -0.04 2.09 2.11 1nal31 GLU 116 HB3 -0.01 0.08 0.02 -0.04 1.99 2.05 1nal31 GLU 116 HG2 0.04 0.08 0.03 -0.04 2.34 2.45 1nal31 GLU 116 HG3 0.04 0.07 0.02 -0.04 2.34 2.43 1nal31 GLU 117 H 0.01 -0.02 -0.25 -0.55 8.60 7.80 1nal31 GLU 117 HA -0.06 0.06 0.30 -0.75 4.29 3.83 1nal31 GLU 117 HB2 0.02 -0.22 0.22 -0.04 2.09 2.07 1nal31 GLU 117 HB3 -0.16 0.12 0.01 -0.04 1.99 1.92 1nal31 GLU 117 HG2 -0.10 0.07 0.05 -0.04 2.34 2.33 1nal31 GLU 117 HG3 -0.03 0.01 0.06 -0.04 2.34 2.33 1nal31 HIS 118 H 0.03 0.32 -0.37 -0.55 8.41 7.85 1nal31 HIS 118 HA -0.05 0.08 0.43 -0.75 4.63 4.34 1nal31 HIS 118 HB2 0.01 -0.03 0.11 -0.04 3.26 3.31 1nal31 HIS 118 HB3 0.12 0.00 -0.09 -0.04 3.20 3.20 1nal31 HIS 118 HD2 0.25 -0.08 -0.31 -0.04 6.97 6.78 1nal31 HIS 118 HE1 0.16 0.21 -0.25 -0.04 7.75 7.82 1nal31 CYS 119 H -0.16 0.39 -0.26 -0.55 8.50 7.92 1nal31 CYS 119 HA 0.02 0.06 0.49 -0.75 4.58 4.40 1nal31 CYS 119 HB2 -0.20 0.05 0.24 -0.04 2.97 3.01 1nal31 CYS 119 HB3 -0.11 0.01 0.02 -0.04 2.97 2.85 1nal31 ASP 120 H -0.04 0.63 0.02 -0.55 8.40 8.47 1nal31 ASP 120 HA -0.01 0.06 0.39 -0.75 4.63 4.30 1nal31 ASP 120 HB2 -0.04 0.07 0.09 -0.04 2.71 2.79 1nal31 ASP 120 HB3 -0.03 -0.02 -0.02 -0.04 2.70 2.58 1nal31 HIS 121 H 0.07 0.32 -0.52 -0.55 8.41 7.73 1nal31 HIS 121 HA -0.12 -0.04 0.42 -0.75 4.63 4.13 1nal31 HIS 121 HB2 -0.21 0.11 0.15 -0.04 3.26 3.27 1nal31 HIS 121 HB3 -0.14 0.26 0.16 -0.04 3.20 3.44 1nal31 HIS 121 HD2 -0.64 0.04 -0.15 -0.04 6.97 6.17 1nal31 HIS 121 HE1 -0.15 0.01 -0.41 -0.04 7.75 7.16 1nal31 TYR 122 H 0.21 0.44 -0.08 -0.55 8.29 8.31 1nal31 TYR 122 HA -0.05 0.03 0.48 -0.75 4.56 4.26 1nal31 TYR 122 HB2 0.02 0.11 0.15 -0.04 3.06 3.29 1nal31 TYR 122 HB3 0.02 0.03 -0.03 -0.04 2.98 2.95 1nal31 TYR 122 HD2 0.08 0.13 -0.00 -0.04 7.15 7.32 1nal31 TYR 122 HE2 0.11 -0.03 -0.01 -0.04 6.85 6.88 1nal31 ARG 123 H 0.06 0.46 -0.22 -0.55 8.46 8.21 1nal31 ARG 123 HA 0.02 0.11 0.35 -0.75 4.34 4.07 1nal31 ARG 123 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 1nal31 ARG 123 HB3 -0.01 -0.03 -0.05 -0.04 1.80 1.67 1nal31 ARG 123 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1nal31 ARG 123 HG3 0.02 0.12 0.01 -0.04 1.67 1.78 1nal31 ARG 123 HD2 -0.01 -0.09 -0.08 -0.04 3.22 3.00 1nal31 ARG 123 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1nal31 ALA 124 H -0.07 0.51 -0.17 -0.55 8.40 8.13 1nal31 ALA 124 HA -0.06 0.04 0.42 -0.75 4.34 3.98 1nal31 ALA 124 HB3 -0.11 0.01 0.10 -0.04 1.41 1.36 1nal31 ILE 125 H -0.14 0.35 -0.38 -0.55 8.25 7.52 1nal31 ILE 125 HA -0.11 0.02 0.46 -0.75 4.18 3.79 1nal31 ILE 125 HB -0.11 0.10 0.04 -0.04 1.89 1.88 1nal31 ILE 125 HG12 -0.24 -0.09 -0.17 -0.04 1.49 0.95 1nal31 ILE 125 HG13 -0.38 0.08 0.02 -0.04 1.21 0.89 1nal31 ILE 125 HG23 -0.08 -0.00 -0.26 -0.04 0.93 0.54 1nal31 ILE 125 HD13 -0.52 -0.03 -0.10 -0.04 0.88 0.19 1nal31 ILE 126 H -0.01 0.65 -0.05 -0.55 8.25 8.30 1nal31 ILE 126 HA 0.01 0.05 0.29 -0.75 4.18 3.79 1nal31 ILE 126 HB 0.02 0.07 0.18 -0.04 1.89 2.12 1nal31 ILE 126 HG12 0.04 0.05 -0.07 -0.04 1.49 1.47 1nal31 ILE 126 HG13 0.08 -0.09 -0.00 -0.04 1.21 1.16 1nal31 ILE 126 HG23 0.01 0.06 -0.12 -0.04 0.93 0.84 1nal31 ILE 126 HD13 0.05 0.03 -0.27 -0.04 0.88 0.65 1nal31 ASP 127 H -0.02 0.42 -0.40 -0.55 8.40 7.85 1nal31 ASP 127 HA -0.02 0.01 0.28 -0.75 4.63 4.15 1nal31 ASP 127 HB2 -0.03 0.22 0.13 -0.04 2.71 2.98 1nal31 ASP 127 HB3 -0.04 0.10 0.10 -0.04 2.70 2.83 1nal31 SER 128 H -0.05 0.35 -0.10 -0.55 8.46 8.11 1nal31 SER 128 HA -0.04 0.00 0.41 -0.75 4.49 4.11 1nal31 SER 128 HB2 -0.07 0.07 0.13 -0.04 3.95 4.04 1nal31 SER 128 HB3 -0.06 -0.02 0.11 -0.04 3.93 3.91 1nal31 ALA 129 H -0.03 0.46 -0.63 -0.55 8.40 7.65 1nal31 ALA 129 HA -0.04 0.07 0.39 -0.75 4.34 4.00 1nal31 ALA 129 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 1nal31 ASP 130 H -0.02 0.41 -0.60 -0.55 8.40 7.64 1nal31 ASP 130 HA -0.01 0.03 0.34 -0.75 4.63 4.24 1nal31 ASP 130 HB2 -0.02 0.02 -0.02 -0.04 2.71 2.65 1nal31 ASP 130 HB3 -0.02 0.04 -0.15 -0.04 2.70 2.53 1nal31 GLY 131 H -0.00 0.15 -0.18 -0.55 8.43 7.85 1nal31 GLY 131 HA2 0.01 -0.09 0.29 -0.51 4.01 3.72 1nal31 GLY 131 HA3 0.01 0.20 0.93 -0.51 4.01 4.65 1nal31 LEU 132 H 0.01 0.49 -0.15 -0.55 8.37 8.17 1nal31 LEU 132 HA 0.03 0.17 0.46 -0.75 4.35 4.25 1nal31 LEU 132 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.55 1nal31 LEU 132 HB3 0.04 -0.09 -0.22 -0.04 1.64 1.33 1nal31 LEU 132 HG 0.07 0.08 -0.30 -0.04 1.64 1.44 1nal31 LEU 132 HD13 0.03 0.04 -0.09 -0.04 0.93 0.87 1nal31 LEU 132 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 1nal31 PRO 133 HA 0.04 0.23 0.45 -0.51 4.44 4.65 1nal31 PRO 133 HB2 0.06 -0.10 -0.03 -0.04 2.28 2.18 1nal31 PRO 133 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1nal31 PRO 133 HG2 0.07 -0.15 0.22 -0.04 2.03 2.13 1nal31 PRO 133 HG3 0.06 0.05 0.12 -0.04 2.03 2.22 1nal31 PRO 133 HD2 0.05 0.28 0.31 -0.04 3.68 4.28 1nal31 PRO 133 HD3 0.04 0.14 0.27 -0.04 3.65 4.06 1nal31 MET 134 H 0.05 0.61 0.53 -0.55 8.47 9.11 1nal31 MET 134 HA 0.09 0.22 0.76 -0.75 4.52 4.83 1nal31 MET 134 HB2 0.08 0.06 0.02 -0.04 2.15 2.26 1nal31 MET 134 HB3 0.06 0.03 0.09 -0.04 2.03 2.16 1nal31 MET 134 HG2 0.17 -0.00 -0.12 -0.04 2.63 2.63 1nal31 MET 134 HG3 0.10 -0.10 -0.43 -0.04 2.56 2.10 1nal31 MET 134 HE3 0.14 0.02 -0.17 -0.04 2.10 2.04 1nal31 VAL 135 H 0.14 0.50 0.32 -0.55 8.24 8.66 1nal31 VAL 135 HA 0.14 0.13 0.69 -0.75 4.13 4.33 1nal31 VAL 135 HB 0.22 -0.09 0.06 -0.04 2.12 2.27 1nal31 VAL 135 HG13 0.17 -0.03 -0.36 -0.04 0.97 0.70 1nal31 VAL 135 HG23 0.19 0.05 -0.24 -0.04 0.95 0.91 1nal31 VAL 136 H 0.06 0.58 0.09 -0.55 8.24 8.43 1nal31 VAL 136 HA 0.16 0.08 0.59 -0.75 4.13 4.21 1nal31 VAL 136 HB -0.04 0.09 0.16 -0.04 2.12 2.29 1nal31 VAL 136 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.62 1nal31 VAL 136 HG23 -0.36 0.02 -0.08 -0.04 0.95 0.49 1nal31 TYR 137 H 0.41 0.40 0.18 -0.55 8.29 8.72 1nal31 TYR 137 HA 0.08 0.12 0.85 -0.75 4.56 4.85 1nal31 TYR 137 HB2 0.26 0.04 -0.15 -0.04 3.06 3.18 1nal31 TYR 137 HB3 0.27 0.04 -0.11 -0.04 2.98 3.14 1nal31 TYR 137 HD2 0.12 0.09 -0.18 -0.04 7.15 7.14 1nal31 TYR 137 HE2 -0.06 -0.05 -0.09 -0.04 6.85 6.61 1nal31 ASN 138 H 0.24 0.70 0.27 -0.55 8.53 9.18 1nal31 ASN 138 HA 0.04 0.07 0.82 -0.75 4.76 4.93 1nal31 ASN 138 HB2 0.05 0.05 -0.02 -0.04 2.88 2.92 1nal31 ASN 138 HB3 0.05 -0.01 0.18 -0.04 2.79 2.97 1nal31 ASN 138 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1nal31 ASN 138 HD22 0.01 0.04 -0.05 -0.04 7.74 7.69 1nal31 ILE 139 H -0.06 0.17 0.03 -0.55 8.25 7.84 1nal31 ILE 139 HA -0.02 0.39 0.70 -0.75 4.18 4.50 1nal31 ILE 139 HB -0.02 0.13 -0.08 -0.04 1.89 1.87 1nal31 ILE 139 HG12 -0.05 -0.19 0.11 -0.04 1.49 1.31 1nal31 ILE 139 HG13 0.06 0.03 0.06 -0.04 1.21 1.32 1nal31 ILE 139 HG23 -0.52 -0.00 -0.06 -0.04 0.93 0.31 1nal31 ILE 139 HD13 0.12 0.02 0.02 -0.04 0.88 1.00 1nal31 PRO 140 HA -0.01 -0.07 0.34 -0.51 4.44 4.20 1nal31 PRO 140 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1nal31 PRO 140 HB3 0.01 0.13 -0.09 -0.04 2.02 2.03 1nal31 PRO 140 HG2 0.03 -0.00 0.10 -0.04 2.03 2.11 1nal31 PRO 140 HG3 0.01 0.07 0.13 -0.04 2.03 2.20 1nal31 PRO 140 HD2 0.06 -0.01 0.20 -0.04 3.68 3.89 1nal31 PRO 140 HD3 0.00 0.29 0.11 -0.04 3.65 4.02 1nal31 ALA 141 H 0.06 0.11 -0.24 -0.55 8.40 7.78 1nal31 ALA 141 HA 0.02 0.09 0.25 -0.75 4.34 3.94 1nal31 ALA 141 HB3 0.09 -0.02 0.06 -0.04 1.41 1.50 1nal31 LEU 142 H -0.00 0.02 -0.05 -0.55 8.37 7.79 1nal31 LEU 142 HA -0.08 0.13 0.45 -0.75 4.35 4.10 1nal31 LEU 142 HB2 -0.09 -0.04 0.10 -0.04 1.64 1.57 1nal31 LEU 142 HB3 -0.17 0.04 -0.02 -0.04 1.64 1.45 1nal31 LEU 142 HG 0.04 -0.04 0.01 -0.04 1.64 1.62 1nal31 LEU 142 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.87 1nal31 LEU 142 HD23 0.06 -0.04 -0.00 -0.04 0.89 0.86 1nal31 SER 143 H -0.11 0.42 -0.06 -0.55 8.46 8.16 1nal31 SER 143 HA -0.26 0.08 0.51 -0.75 4.49 4.07 1nal31 SER 143 HB2 0.05 0.11 -0.06 -0.04 3.95 4.01 1nal31 SER 143 HB3 -0.12 -0.07 0.06 -0.04 3.93 3.76 1nal31 GLY 144 H -0.03 0.59 0.04 -0.55 8.43 8.48 1nal31 GLY 144 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 1nal31 GLY 144 HA3 -0.02 0.13 0.51 -0.51 4.01 4.13 1nal31 VAL 145 H 0.02 0.00 -0.11 -0.55 8.24 7.60 1nal31 VAL 145 HA 0.06 0.25 0.93 -0.75 4.13 4.62 1nal31 VAL 145 HB 0.04 -0.11 0.03 -0.04 2.12 2.03 1nal31 VAL 145 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.71 1nal31 VAL 145 HG23 0.19 0.05 -0.29 -0.04 0.95 0.86 1nal31 LYS 146 H 0.03 0.28 0.00 -0.55 8.42 8.18 1nal31 LYS 146 HA 0.00 0.07 0.66 -0.75 4.32 4.30 1nal31 LYS 146 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 1nal31 LYS 146 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 1nal31 LYS 146 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.29 1nal31 LYS 146 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 1nal31 LYS 146 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1nal31 LYS 146 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1nal31 LYS 146 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1nal31 LYS 146 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1nal31 LEU 147 H -0.01 0.21 0.06 -0.55 8.37 8.09 1nal31 LEU 147 HA -0.07 0.07 0.65 -0.75 4.35 4.25 1nal31 LEU 147 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 1nal31 LEU 147 HB3 -0.07 0.05 -0.08 -0.04 1.64 1.50 1nal31 LEU 147 HG -0.00 0.02 -0.12 -0.04 1.64 1.50 1nal31 LEU 147 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 1nal31 LEU 147 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 1nal31 THR 148 H -0.15 0.10 0.18 -0.55 8.28 7.86 1nal31 THR 148 HA -0.07 0.17 0.44 -0.75 4.39 4.18 1nal31 THR 148 HB -0.08 0.05 0.17 -0.04 4.32 4.41 1nal31 THR 148 HG23 -0.10 0.06 0.10 -0.04 1.22 1.23 1nal31 LEU 149 H -0.07 0.20 0.17 -0.55 8.37 8.12 1nal31 LEU 149 HA -0.05 0.14 0.38 -0.75 4.35 4.07 1nal31 LEU 149 HB2 -0.09 0.02 0.09 -0.04 1.64 1.62 1nal31 LEU 149 HB3 -0.08 -0.03 0.13 -0.04 1.64 1.62 1nal31 LEU 149 HG -0.11 0.01 -0.03 -0.04 1.64 1.47 1nal31 LEU 149 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 1nal31 LEU 149 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.76 1nal31 ASP 150 H -0.07 0.03 -0.10 -0.55 8.40 7.71 1nal31 ASP 150 HA -0.02 0.19 0.35 -0.75 4.63 4.40 1nal31 ASP 150 HB2 -0.04 0.04 0.08 -0.04 2.71 2.74 1nal31 ASP 150 HB3 -0.08 -0.09 0.06 -0.04 2.70 2.54 1nal31 GLN 151 H -0.17 -0.03 -0.34 -0.55 8.47 7.38 1nal31 GLN 151 HA -0.38 0.08 0.34 -0.75 4.36 3.64 1nal31 GLN 151 HB2 -0.32 0.06 0.12 -0.04 2.15 1.96 1nal31 GLN 151 HB3 -0.90 0.05 0.00 -0.04 2.02 1.13 1nal31 GLN 151 HG2 -1.11 0.06 0.03 -0.04 2.40 1.34 1nal31 GLN 151 HG3 -0.37 -0.06 0.06 -0.04 2.39 1.97 1nal31 GLN 151 HE21 -0.12 0.04 0.04 -0.04 6.97 6.90 1nal31 GLN 151 HE22 -0.38 0.01 0.03 -0.04 7.69 7.30 1nal31 ILE 152 H -0.08 0.47 -0.32 -0.55 8.25 7.77 1nal31 ILE 152 HA 0.00 -0.01 0.30 -0.75 4.18 3.72 1nal31 ILE 152 HB -0.02 0.04 0.09 -0.04 1.89 1.95 1nal31 ILE 152 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 1nal31 ILE 152 HG13 -0.04 -0.03 -0.13 -0.04 1.21 0.97 1nal31 ILE 152 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1nal31 ILE 152 HD13 -0.03 -0.03 -0.18 -0.04 0.88 0.61 1nal31 ASN 153 H 0.02 0.41 -0.34 -0.55 8.53 8.08 1nal31 ASN 153 HA 0.11 0.08 0.42 -0.75 4.76 4.61 1nal31 ASN 153 HB2 0.07 0.07 0.13 -0.04 2.88 3.11 1nal31 ASN 153 HB3 0.17 0.02 -0.02 -0.04 2.79 2.92 1nal31 ASN 153 HD21 0.00 -0.11 -0.18 -0.04 7.03 6.71 1nal31 ASN 153 HD22 0.01 -0.13 -0.04 -0.04 7.74 7.54 1nal31 THR 154 H 0.08 0.38 -0.17 -0.55 8.28 8.01 1nal31 THR 154 HA 0.09 0.07 0.33 -0.75 4.39 4.13 1nal31 THR 154 HB 0.36 0.08 0.13 -0.04 4.32 4.85 1nal31 THR 154 HG23 0.16 -0.01 -0.10 -0.04 1.22 1.22 1nal31 LEU 155 H 0.11 0.36 -0.22 -0.55 8.37 8.07 1nal31 LEU 155 HA -0.02 0.06 0.42 -0.75 4.35 4.05 1nal31 LEU 155 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1nal31 LEU 155 HB3 -0.20 -0.02 -0.04 -0.04 1.64 1.34 1nal31 LEU 155 HG 0.38 0.13 -0.01 -0.04 1.64 2.09 1nal31 LEU 155 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.80 1nal31 LEU 155 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.65 1nal31 VAL 156 H -0.06 0.52 -0.11 -0.55 8.24 8.04 1nal31 VAL 156 HA -0.11 0.04 0.45 -0.75 4.13 3.76 1nal31 VAL 156 HB -0.19 0.22 0.14 -0.04 2.12 2.25 1nal31 VAL 156 HG13 -0.71 0.01 -0.11 -0.04 0.97 0.13 1nal31 VAL 156 HG23 -0.14 -0.03 -0.07 -0.04 0.95 0.67 1nal31 THR 157 H -0.03 0.21 -0.68 -0.55 8.28 7.23 1nal31 THR 157 HA -0.02 0.18 0.70 -0.75 4.39 4.50 1nal31 THR 157 HB 0.04 -0.08 0.12 -0.04 4.32 4.36 1nal31 THR 157 HG23 0.11 -0.01 -0.10 -0.04 1.22 1.17 1nal31 LEU 158 H -0.03 0.34 -0.32 -0.55 8.37 7.82 1nal31 LEU 158 HA 0.01 0.01 0.51 -0.75 4.35 4.13 1nal31 LEU 158 HB2 -0.03 0.07 0.26 -0.04 1.64 1.90 1nal31 LEU 158 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.59 1nal31 LEU 158 HG 0.01 0.03 -0.05 -0.04 1.64 1.58 1nal31 LEU 158 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 1nal31 LEU 158 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1nal31 PRO 159 HA 0.01 0.00 0.38 -0.51 4.44 4.33 1nal31 PRO 159 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1nal31 PRO 159 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1nal31 PRO 159 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1nal31 PRO 159 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1nal31 PRO 159 HD2 0.01 0.01 0.26 -0.04 3.68 3.91 1nal31 PRO 159 HD3 0.01 0.19 0.26 -0.04 3.65 4.07 1nal31 GLY 160 H 0.01 0.16 0.17 -0.55 8.43 8.22 1nal31 GLY 160 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1nal31 GLY 160 HA3 0.01 0.14 0.74 -0.51 4.01 4.39 1nal31 VAL 161 H 0.00 0.45 0.06 -0.55 8.24 8.20 1nal31 VAL 161 HA 0.02 -0.05 0.91 -0.75 4.13 4.25 1nal31 VAL 161 HB -0.03 0.15 0.09 -0.04 2.12 2.29 1nal31 VAL 161 HG13 -0.04 -0.05 -0.03 -0.04 0.97 0.81 1nal31 VAL 161 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1nal31 GLY 162 H 0.04 0.62 0.38 -0.55 8.43 8.93 1nal31 GLY 162 HA2 0.01 0.25 1.06 -0.51 4.01 4.81 1nal31 GLY 162 HA3 0.03 -0.01 0.33 -0.51 4.01 3.86 1nal31 ALA 163 H 0.04 0.32 0.34 -0.55 8.40 8.55 1nal31 ALA 163 HA -0.02 0.23 0.77 -0.75 4.34 4.57 1nal31 ALA 163 HB3 0.15 -0.03 -0.12 -0.04 1.41 1.37 1nal31 LEU 164 H 0.04 0.49 0.21 -0.55 8.37 8.57 1nal31 LEU 164 HA 0.08 0.18 0.80 -0.75 4.35 4.66 1nal31 LEU 164 HB2 -0.02 0.09 -0.07 -0.04 1.64 1.60 1nal31 LEU 164 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 1nal31 LEU 164 HG 0.04 -0.08 -0.61 -0.04 1.64 0.95 1nal31 LEU 164 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1nal31 LEU 164 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1nal31 LYS 165 H 0.12 0.73 0.14 -0.55 8.42 8.86 1nal31 LYS 165 HA 0.12 0.10 0.71 -0.75 4.32 4.49 1nal31 LYS 165 HB2 -0.25 0.04 -0.06 -0.04 1.87 1.56 1nal31 LYS 165 HB3 -0.08 -0.12 0.17 -0.04 1.79 1.72 1nal31 LYS 165 HG2 -0.23 -0.02 -0.25 -0.04 1.46 0.92 1nal31 LYS 165 HG3 -0.42 0.04 -0.11 -0.04 1.46 0.93 1nal31 LYS 165 HD2 -1.38 0.03 -0.12 -0.04 1.69 0.17 1nal31 LYS 165 HD3 -1.69 -0.08 -0.10 -0.04 1.68 -0.23 1nal31 LYS 165 HE2 -0.65 0.15 -0.05 -0.04 2.99 2.40 1nal31 LYS 165 HE3 -0.96 -0.10 -0.10 -0.04 2.99 1.79 1nal31 GLN 166 H 0.04 0.80 0.15 -0.55 8.47 8.92 1nal31 GLN 166 HA 0.02 0.07 0.71 -0.75 4.36 4.40 1nal31 GLN 166 HB2 0.01 0.18 0.13 -0.04 2.15 2.43 1nal31 GLN 166 HB3 -0.02 -0.14 0.11 -0.04 2.02 1.93 1nal31 GLN 166 HG2 0.01 0.04 -0.12 -0.04 2.40 2.29 1nal31 GLN 166 HG3 0.00 0.06 -0.09 -0.04 2.39 2.32 1nal31 GLN 166 HE21 0.00 -0.10 -0.13 -0.04 6.97 6.70 1nal31 GLN 166 HE22 0.00 0.04 -0.15 -0.04 7.69 7.54 1nal31 THR 167 H -0.00 0.79 0.14 -0.55 8.28 8.65 1nal31 THR 167 HA -0.47 -0.07 0.80 -0.75 4.39 3.90 1nal31 THR 167 HB -0.02 -0.00 0.48 -0.04 4.32 4.73 1nal31 THR 167 HG23 -0.33 -0.02 -0.03 -0.04 1.22 0.81 1nal31 SER 168 H -0.29 0.45 -0.12 -0.55 8.46 7.95 1nal31 SER 168 HA 0.08 0.06 0.52 -0.75 4.49 4.40 1nal31 SER 168 HB2 -0.01 0.11 -0.14 -0.04 3.95 3.87 1nal31 SER 168 HB3 -0.01 0.08 -0.14 -0.04 3.93 3.81 1nal31 GLY 169 H 0.22 0.18 0.09 -0.55 8.43 8.36 1nal31 GLY 169 HA2 0.21 0.22 0.78 -0.51 4.01 4.71 1nal31 GLY 169 HA3 0.20 0.06 0.29 -0.51 4.01 4.05 1nal31 ASP 170 H 0.08 0.03 -0.17 -0.55 8.40 7.79 1nal31 ASP 170 HA 0.07 0.12 0.55 -0.75 4.63 4.62 1nal31 ASP 170 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 1nal31 ASP 170 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 1nal31 LEU 171 H 0.08 0.36 0.19 -0.55 8.37 8.45 1nal31 LEU 171 HA 0.06 0.12 0.65 -0.75 4.35 4.42 1nal31 LEU 171 HB2 0.06 0.04 0.06 -0.04 1.64 1.75 1nal31 LEU 171 HB3 0.05 0.10 0.15 -0.04 1.64 1.89 1nal31 LEU 171 HG 0.07 0.13 -0.09 -0.04 1.64 1.71 1nal31 LEU 171 HD13 0.05 0.05 -0.12 -0.04 0.93 0.86 1nal31 LEU 171 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 1nal31 TYR 172 H 0.17 0.03 -0.21 -0.55 8.29 7.73 1nal31 TYR 172 HA 0.01 0.22 0.66 -0.75 4.56 4.70 1nal31 TYR 172 HB2 0.01 0.05 0.08 -0.04 3.06 3.16 1nal31 TYR 172 HB3 0.01 -0.11 0.09 -0.04 2.98 2.93 1nal31 TYR 172 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1nal31 TYR 172 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 1nal31 GLN 173 H 0.05 -0.01 -0.19 -0.55 8.47 7.79 1nal31 GLN 173 HA -0.18 0.08 0.34 -0.75 4.36 3.85 1nal31 GLN 173 HB2 -0.09 -0.05 0.06 -0.04 2.15 2.04 1nal31 GLN 173 HB3 -0.01 0.17 0.07 -0.04 2.02 2.21 1nal31 GLN 173 HG2 -0.03 0.06 -0.13 -0.04 2.40 2.27 1nal31 GLN 173 HG3 -0.09 -0.03 0.04 -0.04 2.39 2.28 1nal31 GLN 173 HE21 -0.04 0.09 -0.03 -0.04 6.97 6.96 1nal31 GLN 173 HE22 -0.08 -0.06 -0.01 -0.04 7.69 7.51 1nal31 MET 174 H 0.04 0.01 -0.48 -0.55 8.47 7.49 1nal31 MET 174 HA 0.01 0.03 0.27 -0.75 4.52 4.07 1nal31 MET 174 HB2 0.03 -0.07 0.05 -0.04 2.15 2.11 1nal31 MET 174 HB3 0.03 0.16 0.07 -0.04 2.03 2.25 1nal31 MET 174 HG2 0.01 0.03 -0.05 -0.04 2.63 2.58 1nal31 MET 174 HG3 0.01 0.14 -0.37 -0.04 2.56 2.29 1nal31 MET 174 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1nal31 GLU 175 H 0.06 0.25 -0.18 -0.55 8.60 8.19 1nal31 GLU 175 HA 0.03 0.25 0.49 -0.75 4.29 4.30 1nal31 GLU 175 HB2 0.04 0.05 0.20 -0.04 2.09 2.34 1nal31 GLU 175 HB3 0.06 0.02 0.26 -0.04 1.99 2.28 1nal31 GLU 175 HG2 0.09 -0.05 0.08 -0.04 2.34 2.42 1nal31 GLU 175 HG3 0.18 0.07 0.08 -0.04 2.34 2.63 1nal31 GLN 176 H 0.01 0.25 -0.48 -0.55 8.47 7.71 1nal31 GLN 176 HA -0.00 0.04 0.29 -0.75 4.36 3.94 1nal31 GLN 176 HB2 -0.13 0.01 0.11 -0.04 2.15 2.10 1nal31 GLN 176 HB3 -0.09 -0.05 -0.06 -0.04 2.02 1.78 1nal31 GLN 176 HG2 -0.09 0.00 -0.01 -0.04 2.40 2.27 1nal31 GLN 176 HG3 -0.09 0.09 -0.03 -0.04 2.39 2.33 1nal31 GLN 176 HE21 -0.53 -0.07 -0.05 -0.04 6.97 6.29 1nal31 GLN 176 HE22 -0.21 0.05 -0.04 -0.04 7.69 7.44 1nal31 ILE 177 H 0.00 0.45 -0.19 -0.55 8.25 7.96 1nal31 ILE 177 HA 0.10 -0.01 0.36 -0.75 4.18 3.88 1nal31 ILE 177 HB 0.03 0.13 0.08 -0.04 1.89 2.09 1nal31 ILE 177 HG12 0.04 -0.06 -0.05 -0.04 1.49 1.38 1nal31 ILE 177 HG13 0.00 0.04 0.04 -0.04 1.21 1.26 1nal31 ILE 177 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 1nal31 ILE 177 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.69 1nal31 ARG 178 H 0.02 0.40 -0.17 -0.55 8.46 8.16 1nal31 ARG 178 HA 0.03 0.15 0.32 -0.75 4.34 4.09 1nal31 ARG 178 HB2 0.01 -0.03 0.07 -0.04 1.90 1.90 1nal31 ARG 178 HB3 0.01 0.07 0.17 -0.04 1.80 2.01 1nal31 ARG 178 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 1nal31 ARG 178 HG3 0.00 -0.04 -0.23 -0.04 1.67 1.36 1nal31 ARG 178 HD2 0.00 -0.02 0.01 -0.04 3.22 3.16 1nal31 ARG 178 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1nal31 ARG 179 H 0.00 0.64 -0.14 -0.55 8.46 8.42 1nal31 ARG 179 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1nal31 ARG 179 HB2 0.01 0.09 0.13 -0.04 1.90 2.09 1nal31 ARG 179 HB3 -0.02 0.04 0.12 -0.04 1.80 1.91 1nal31 ARG 179 HG2 -0.02 -0.06 -0.06 -0.04 1.67 1.50 1nal31 ARG 179 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 1nal31 ARG 179 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 1nal31 ARG 179 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1nal31 GLU 180 H -0.08 0.40 -0.23 -0.55 8.60 8.15 1nal31 GLU 180 HA -0.19 0.01 0.45 -0.75 4.29 3.80 1nal31 GLU 180 HB2 -0.21 0.09 0.10 -0.04 2.09 2.03 1nal31 GLU 180 HB3 -1.01 -0.01 -0.16 -0.04 1.99 0.77 1nal31 GLU 180 HG2 -0.12 -0.04 -0.01 -0.04 2.34 2.14 1nal31 GLU 180 HG3 -0.16 -0.09 -0.03 -0.04 2.34 2.02 1nal31 HIS 181 H -0.03 0.52 -0.32 -0.55 8.41 8.04 1nal31 HIS 181 HA -0.01 0.14 0.86 -0.75 4.63 4.87 1nal31 HIS 181 HB2 -0.02 0.06 0.16 -0.04 3.26 3.42 1nal31 HIS 181 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.12 1nal31 HIS 181 HD2 -0.02 0.05 -0.02 -0.04 6.97 6.94 1nal31 HIS 181 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 1nal31 PRO 182 HA 0.01 0.15 0.41 -0.51 4.44 4.50 1nal31 PRO 182 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1nal31 PRO 182 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1nal31 PRO 182 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 1nal31 PRO 182 HG3 -0.01 0.00 0.02 -0.04 2.03 2.01 1nal31 PRO 182 HD2 -0.01 0.14 -0.02 -0.04 3.68 3.75 1nal31 PRO 182 HD3 -0.03 0.31 -0.21 -0.04 3.65 3.68 1nal31 ASP 183 H 0.04 0.08 -0.28 -0.55 8.40 7.69 1nal31 ASP 183 HA 0.00 0.23 0.90 -0.75 4.63 5.01 1nal31 ASP 183 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 1nal31 ASP 183 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.64 1nal31 LEU 184 H 0.03 0.38 -0.30 -0.55 8.37 7.94 1nal31 LEU 184 HA -0.02 0.09 0.45 -0.75 4.35 4.12 1nal31 LEU 184 HB2 0.02 -0.05 0.00 -0.04 1.64 1.58 1nal31 LEU 184 HB3 0.02 0.17 0.02 -0.04 1.64 1.81 1nal31 LEU 184 HG -0.06 -0.01 -0.60 -0.04 1.64 0.92 1nal31 LEU 184 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.65 1nal31 LEU 184 HD23 -0.11 -0.04 -0.16 -0.04 0.89 0.53 1nal31 VAL 185 H -0.07 0.32 0.19 -0.55 8.24 8.14 1nal31 VAL 185 HA -0.16 0.07 0.59 -0.75 4.13 3.88 1nal31 VAL 185 HB -0.13 0.06 0.25 -0.04 2.12 2.26 1nal31 VAL 185 HG13 -0.53 -0.04 -0.31 -0.04 0.97 0.04 1nal31 VAL 185 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 1nal31 LEU 186 H -0.19 0.21 0.12 -0.55 8.37 7.95 1nal31 LEU 186 HA -0.08 0.21 0.84 -0.75 4.35 4.56 1nal31 LEU 186 HB2 -0.06 0.22 -0.04 -0.04 1.64 1.72 1nal31 LEU 186 HB3 -0.06 -0.20 0.12 -0.04 1.64 1.47 1nal31 LEU 186 HG -0.02 0.04 -0.17 -0.04 1.64 1.45 1nal31 LEU 186 HD13 -0.01 0.03 -0.27 -0.04 0.93 0.64 1nal31 LEU 186 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.67 1nal31 TYR 187 H 0.09 0.68 0.28 -0.55 8.29 8.79 1nal31 TYR 187 HA 0.02 0.17 0.59 -0.75 4.56 4.59 1nal31 TYR 187 HB2 -0.09 -0.13 0.04 -0.04 3.06 2.84 1nal31 TYR 187 HB3 -0.05 -0.09 -0.13 -0.04 2.98 2.67 1nal31 TYR 187 HD2 -0.01 -0.01 -0.33 -0.04 7.15 6.76 1nal31 TYR 187 HE2 0.03 0.08 -0.20 -0.04 6.85 6.72 1nal31 ASN 188 H 0.17 0.65 0.35 -0.55 8.53 9.15 1nal31 ASN 188 HA 0.04 0.08 0.62 -0.75 4.76 4.75 1nal31 ASN 188 HB2 0.04 0.11 0.11 -0.04 2.88 3.09 1nal31 ASN 188 HB3 0.28 0.01 0.18 -0.04 2.79 3.22 1nal31 ASN 188 HD21 0.26 0.10 -0.29 -0.04 7.03 7.05 1nal31 ASN 188 HD22 0.44 -0.02 -0.30 -0.04 7.74 7.82 1nal31 GLY 189 H -0.08 0.40 0.36 -0.55 8.43 8.57 1nal31 GLY 189 HA2 -0.15 0.30 0.82 -0.51 4.01 4.47 1nal31 GLY 189 HA3 -0.21 -0.01 0.23 -0.51 4.01 3.50 1nal31 TYR 190 H -0.03 0.17 0.07 -0.55 8.29 7.95 1nal31 TYR 190 HA 0.02 0.17 0.99 -0.75 4.56 4.98 1nal31 TYR 190 HB2 0.06 0.08 0.07 -0.04 3.06 3.23 1nal31 TYR 190 HB3 0.05 -0.05 -0.06 -0.04 2.98 2.88 1nal31 TYR 190 HD2 0.03 0.04 -0.15 -0.04 7.15 7.04 1nal31 TYR 190 HE2 0.03 -0.05 -0.13 -0.04 6.85 6.66 1nal31 ASP 191 H 0.11 0.21 0.06 -0.55 8.40 8.24 1nal31 ASP 191 HA 0.15 0.09 0.18 -0.75 4.63 4.30 1nal31 ASP 191 HB2 0.08 0.02 0.08 -0.04 2.71 2.84 1nal31 ASP 191 HB3 0.05 0.10 -0.02 -0.04 2.70 2.78 1nal31 GLU 192 H 0.14 0.06 -0.30 -0.55 8.60 7.96 1nal31 GLU 192 HA 0.13 0.10 0.25 -0.75 4.29 4.01 1nal31 GLU 192 HB2 0.07 0.02 -0.13 -0.04 2.09 2.00 1nal31 GLU 192 HB3 0.05 0.08 0.08 -0.04 1.99 2.16 1nal31 GLU 192 HG2 0.00 0.09 -0.02 -0.04 2.34 2.38 1nal31 GLU 192 HG3 0.06 -0.06 0.01 -0.04 2.34 2.32 1nal31 ILE 193 H 0.22 0.46 -0.50 -0.55 8.25 7.88 1nal31 ILE 193 HA 0.12 0.22 0.85 -0.75 4.18 4.63 1nal31 ILE 193 HB 0.09 -0.02 0.13 -0.04 1.89 2.05 1nal31 ILE 193 HG12 0.21 0.10 -0.01 -0.04 1.49 1.75 1nal31 ILE 193 HG13 0.14 -0.03 -0.27 -0.04 1.21 1.01 1nal31 ILE 193 HG23 0.10 0.00 -0.25 -0.04 0.93 0.74 1nal31 ILE 193 HD13 0.14 0.01 -0.00 -0.04 0.88 0.99 1nal31 PHE 194 H 0.35 0.47 -0.02 -0.55 8.34 8.59 1nal31 PHE 194 HA 0.11 0.01 0.27 -0.75 4.62 4.26 1nal31 PHE 194 HB2 0.24 0.02 0.12 -0.04 3.15 3.49 1nal31 PHE 194 HB3 0.24 -0.01 0.12 -0.04 3.06 3.37 1nal31 PHE 194 HD2 0.15 -0.05 -0.09 -0.04 7.28 7.26 1nal31 PHE 194 HE2 0.10 0.10 -0.19 -0.04 7.38 7.35 1nal31 PHE 194 HZ 0.06 0.06 -0.15 -0.04 7.32 7.24 1nal31 ALA 195 H 0.20 0.14 -0.15 -0.55 8.40 8.05 1nal31 ALA 195 HA -0.15 0.10 0.31 -0.75 4.34 3.85 1nal31 ALA 195 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1nal31 SER 196 H 0.03 0.21 -0.17 -0.55 8.46 7.99 1nal31 SER 196 HA -0.00 0.08 0.46 -0.75 4.49 4.27 1nal31 SER 196 HB2 0.04 0.10 0.10 -0.04 3.95 4.16 1nal31 SER 196 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1nal31 GLY 197 H -0.02 0.47 -0.24 -0.55 8.43 8.09 1nal31 GLY 197 HA2 -0.00 -0.00 0.50 -0.51 4.01 4.00 1nal31 GLY 197 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.70 1nal31 LEU 198 H -0.22 0.48 -0.02 -0.55 8.37 8.06 1nal31 LEU 198 HA -0.14 0.36 0.44 -0.75 4.35 4.26 1nal31 LEU 198 HB2 -0.21 0.01 0.14 -0.04 1.64 1.55 1nal31 LEU 198 HB3 -0.16 0.08 -0.01 -0.04 1.64 1.51 1nal31 LEU 198 HG -0.84 0.07 -0.04 -0.04 1.64 0.79 1nal31 LEU 198 HD13 -0.44 -0.02 -0.14 -0.04 0.93 0.29 1nal31 LEU 198 HD23 -0.30 -0.01 -0.22 -0.04 0.89 0.32 1nal31 LEU 199 H -0.08 0.44 -0.06 -0.55 8.37 8.13 1nal31 LEU 199 HA -0.03 0.05 0.27 -0.75 4.35 3.89 1nal31 LEU 199 HB2 -0.03 0.03 0.14 -0.04 1.64 1.74 1nal31 LEU 199 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 1nal31 LEU 199 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 1nal31 LEU 199 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1nal31 LEU 199 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1nal31 ALA 200 H -0.02 0.25 -0.52 -0.55 8.40 7.56 1nal31 ALA 200 HA 0.01 0.04 0.45 -0.75 4.34 4.07 1nal31 ALA 200 HB3 0.02 -0.05 0.14 -0.04 1.41 1.48 1nal31 GLY 201 H -0.03 0.49 -0.41 -0.55 8.43 7.94 1nal31 GLY 201 HA2 -0.01 0.03 0.20 -0.51 4.01 3.71 1nal31 GLY 201 HA3 -0.01 0.02 0.70 -0.51 4.01 4.22 1nal31 ALA 202 H -0.04 0.36 0.10 -0.55 8.40 8.27 1nal31 ALA 202 HA -0.04 0.02 0.39 -0.75 4.34 3.95 1nal31 ALA 202 HB3 -0.04 -0.05 -0.09 -0.04 1.41 1.18 1nal31 ASP 203 H -0.08 0.24 0.36 -0.55 8.40 8.38 1nal31 ASP 203 HA -0.04 0.23 0.86 -0.75 4.63 4.93 1nal31 ASP 203 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.74 1nal31 ASP 203 HB3 -0.04 0.13 0.09 -0.04 2.70 2.84 1nal31 GLY 204 H -0.01 0.24 0.09 -0.55 8.43 8.21 1nal31 GLY 204 HA2 0.18 0.09 0.41 -0.51 4.01 4.18 1nal31 GLY 204 HA3 0.14 0.09 0.34 -0.51 4.01 4.07 1nal31 GLY 205 H 0.39 0.69 0.40 -0.55 8.43 9.36 1nal31 GLY 205 HA2 0.31 -0.05 0.61 -0.51 4.01 4.38 1nal31 GLY 205 HA3 0.52 0.00 0.38 -0.51 4.01 4.40 1nal31 ILE 206 H -0.07 0.51 0.15 -0.55 8.25 8.29 1nal31 ILE 206 HA -0.26 0.59 0.84 -0.75 4.18 4.58 1nal31 ILE 206 HB -0.57 -0.06 0.08 -0.04 1.89 1.30 1nal31 ILE 206 HG12 -0.45 0.11 -0.14 -0.04 1.49 0.96 1nal31 ILE 206 HG13 -0.84 -0.05 -0.32 -0.04 1.21 -0.04 1nal31 ILE 206 HG23 -0.71 -0.02 -0.23 -0.04 0.93 -0.08 1nal31 ILE 206 HD13 -1.10 -0.01 -0.19 -0.04 0.88 -0.46 1nal31 GLY 207 H -1.25 0.45 0.24 -0.55 8.43 7.32 1nal31 GLY 207 HA2 -0.48 0.21 0.84 -0.51 4.01 4.07 1nal31 GLY 207 HA3 -1.08 -0.02 0.25 -0.51 4.01 2.66 1nal31 SER 208 H -0.23 0.16 0.20 -0.55 8.46 8.04 1nal31 SER 208 HA -0.19 0.29 0.62 -0.75 4.49 4.46 1nal31 SER 208 HB2 -0.06 0.12 0.05 -0.04 3.95 4.02 1nal31 SER 208 HB3 -0.08 -0.03 0.12 -0.04 3.93 3.89 1nal31 THR 209 H -0.10 0.05 0.01 -0.55 8.28 7.69 1nal31 THR 209 HA 0.03 0.16 0.33 -0.75 4.39 4.16 1nal31 THR 209 HB 0.12 0.10 0.07 -0.04 4.32 4.56 1nal31 THR 209 HG23 0.05 0.00 0.00 -0.04 1.22 1.23 1nal31 TYR 210 H -0.06 0.15 -0.90 -0.55 8.29 6.93 1nal31 TYR 210 HA -0.08 0.04 0.25 -0.75 4.56 4.02 1nal31 TYR 210 HB2 -0.12 0.05 0.07 -0.04 3.06 3.02 1nal31 TYR 210 HB3 -0.08 0.07 -0.03 -0.04 2.98 2.90 1nal31 TYR 210 HD2 -0.42 -0.06 -0.50 -0.04 7.15 6.12 1nal31 TYR 210 HE2 -0.85 0.08 -0.22 -0.04 6.85 5.81 1nal31 ASN 211 H 0.06 0.40 -0.19 -0.55 8.53 8.25 1nal31 ASN 211 HA 0.16 0.08 0.24 -0.75 4.76 4.49 1nal31 ASN 211 HB2 0.04 -0.00 0.07 -0.04 2.88 2.95 1nal31 ASN 211 HB3 0.07 0.06 -0.02 -0.04 2.79 2.86 1nal31 ASN 211 HD21 -0.06 0.50 0.11 -0.04 7.03 7.54 1nal31 ASN 211 HD22 -0.04 0.38 0.28 -0.04 7.74 8.32 1nal31 ILE 212 H 0.08 0.10 -0.41 -0.55 8.25 7.48 1nal31 ILE 212 HA 0.35 0.37 1.12 -0.75 4.18 5.27 1nal31 ILE 212 HB 0.11 0.07 0.03 -0.04 1.89 2.06 1nal31 ILE 212 HG12 0.04 -0.13 -0.01 -0.04 1.49 1.36 1nal31 ILE 212 HG13 0.00 0.08 -0.12 -0.04 1.21 1.13 1nal31 ILE 212 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1nal31 ILE 212 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 1nal31 MET 213 H -0.10 0.19 -0.10 -0.55 8.47 7.91 1nal31 MET 213 HA -2.36 0.24 0.64 -0.75 4.52 2.29 1nal31 MET 213 HB2 -0.99 -0.13 0.21 -0.04 2.15 1.20 1nal31 MET 213 HB3 -0.62 0.19 -0.01 -0.04 2.03 1.55 1nal31 MET 213 HG2 -0.10 0.05 -0.06 -0.04 2.63 2.48 1nal31 MET 213 HG3 -0.09 -0.11 -0.05 -0.04 2.56 2.26 1nal31 MET 213 HE3 0.09 -0.02 0.01 -0.04 2.10 2.14 1nal31 GLY 214 H -0.08 0.45 0.05 -0.55 8.43 8.30 1nal31 GLY 214 HA2 -0.13 -0.14 0.38 -0.51 4.01 3.61 1nal31 GLY 214 HA3 0.01 0.20 0.35 -0.51 4.01 4.06 1nal31 TRP 215 H 0.05 0.13 -0.46 -0.55 7.97 7.14 1nal31 TRP 215 HA -0.06 0.13 0.36 -0.75 4.62 4.30 1nal31 TRP 215 HB2 -0.05 0.02 0.05 -0.04 3.23 3.21 1nal31 TRP 215 HB3 -0.05 0.17 0.08 -0.04 3.23 3.39 1nal31 TRP 215 HD1 -0.05 -0.04 -0.19 -0.04 7.22 6.90 1nal31 TRP 215 HE1 -0.02 0.02 0.02 -0.04 10.20 10.18 1nal31 TRP 215 HE3 -0.05 0.00 0.00 -0.04 7.59 7.51 1nal31 TRP 215 HZ2 0.03 0.02 0.19 -0.04 7.44 7.63 1nal31 TRP 215 HZ3 0.05 0.05 -0.09 -0.04 7.13 7.09 1nal31 TRP 215 HH2 0.11 0.15 0.19 -0.04 7.19 7.60 1nal31 ARG 216 H -0.89 0.48 -0.09 -0.55 8.46 7.41 1nal31 ARG 216 HA -0.15 0.11 0.48 -0.75 4.34 4.02 1nal31 ARG 216 HB2 -0.77 0.03 0.10 -0.04 1.90 1.21 1nal31 ARG 216 HB3 -0.42 -0.03 0.02 -0.04 1.80 1.32 1nal31 ARG 216 HG2 -0.18 0.02 0.03 -0.04 1.67 1.51 1nal31 ARG 216 HG3 -0.91 0.03 0.08 -0.04 1.67 0.83 1nal31 ARG 216 HD2 -0.41 -0.02 -0.02 -0.04 3.22 2.73 1nal31 ARG 216 HD3 -0.25 -0.04 -0.05 -0.04 3.22 2.84 1nal31 TYR 217 H -0.48 0.31 -0.17 -0.55 8.29 7.39 1nal31 TYR 217 HA -0.30 -0.02 0.35 -0.75 4.56 3.84 1nal31 TYR 217 HB2 -0.84 0.21 0.11 -0.04 3.06 2.50 1nal31 TYR 217 HB3 -1.26 -0.03 -0.01 -0.04 2.98 1.64 1nal31 TYR 217 HD2 -0.75 0.06 -0.10 -0.04 7.15 6.31 1nal31 TYR 217 HE2 -0.07 0.09 -0.13 -0.04 6.85 6.70 1nal31 GLN 218 H -0.08 0.48 -0.13 -0.55 8.47 8.20 1nal31 GLN 218 HA 0.06 0.00 0.38 -0.75 4.36 4.04 1nal31 GLN 218 HB2 0.06 0.09 0.10 -0.04 2.15 2.36 1nal31 GLN 218 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 1nal31 GLN 218 HG2 -0.04 -0.05 0.06 -0.04 2.40 2.33 1nal31 GLN 218 HG3 0.04 0.16 -0.05 -0.04 2.39 2.50 1nal31 GLN 218 HE21 0.05 -0.08 0.13 -0.04 6.97 7.03 1nal31 GLN 218 HE22 0.04 0.46 0.17 -0.04 7.69 8.31 1nal31 GLY 219 H -0.00 0.33 -0.50 -0.55 8.43 7.71 1nal31 GLY 219 HA2 0.05 0.05 0.50 -0.51 4.01 4.09 1nal31 GLY 219 HA3 0.03 0.09 0.34 -0.51 4.01 3.97 1nal31 ILE 220 H 0.05 0.47 -0.15 -0.55 8.25 8.06 1nal31 ILE 220 HA 0.05 -0.02 0.41 -0.75 4.18 3.86 1nal31 ILE 220 HB 0.32 0.17 0.15 -0.04 1.89 2.49 1nal31 ILE 220 HG12 0.06 0.06 0.13 -0.04 1.49 1.70 1nal31 ILE 220 HG13 -0.00 0.07 0.03 -0.04 1.21 1.27 1nal31 ILE 220 HG23 0.11 -0.04 -0.12 -0.04 0.93 0.84 1nal31 ILE 220 HD13 0.07 -0.06 -0.12 -0.04 0.88 0.72 1nal31 VAL 221 H 0.19 0.38 -0.21 -0.55 8.24 8.05 1nal31 VAL 221 HA 0.05 0.00 0.27 -0.75 4.13 3.70 1nal31 VAL 221 HB 0.11 0.16 0.14 -0.04 2.12 2.49 1nal31 VAL 221 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 1nal31 VAL 221 HG23 0.27 0.04 0.01 -0.04 0.95 1.24 1nal31 LYS 222 H 0.06 0.40 -0.31 -0.55 8.42 8.01 1nal31 LYS 222 HA 0.03 0.03 0.32 -0.75 4.32 3.95 1nal31 LYS 222 HB2 0.03 0.11 0.21 -0.04 1.87 2.18 1nal31 LYS 222 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 1nal31 LYS 222 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1nal31 LYS 222 HG3 0.05 0.35 0.19 -0.04 1.46 2.01 1nal31 LYS 222 HD2 0.04 -0.05 0.07 -0.04 1.69 1.70 1nal31 LYS 222 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1nal31 LYS 222 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.97 1nal31 LYS 222 HE3 0.05 0.03 -0.18 -0.04 2.99 2.85 1nal31 ALA 223 H 0.03 0.78 0.04 -0.55 8.40 8.71 1nal31 ALA 223 HA 0.02 -0.03 0.33 -0.75 4.34 3.90 1nal31 ALA 223 HB3 0.02 0.01 0.07 -0.04 1.41 1.48 1nal31 LEU 224 H 0.02 0.64 -0.33 -0.55 8.37 8.15 1nal31 LEU 224 HA 0.00 -0.07 0.50 -0.75 4.35 4.03 1nal31 LEU 224 HB2 -0.01 0.16 0.12 -0.04 1.64 1.88 1nal31 LEU 224 HB3 -0.02 0.01 -0.00 -0.04 1.64 1.58 1nal31 LEU 224 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 1nal31 LEU 224 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1nal31 LEU 224 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1nal31 LYS 225 H 0.01 0.59 0.05 -0.55 8.42 8.52 1nal31 LYS 225 HA 0.00 0.00 0.28 -0.75 4.32 3.85 1nal31 LYS 225 HB2 0.01 0.14 0.20 -0.04 1.87 2.19 1nal31 LYS 225 HB3 0.01 0.04 0.16 -0.04 1.79 1.95 1nal31 LYS 225 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1nal31 LYS 225 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1nal31 LYS 225 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1nal31 LYS 225 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1nal31 LYS 225 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1nal31 LYS 225 HE3 0.02 0.07 -0.06 -0.04 2.99 2.98 1nal31 GLU 226 H 0.01 0.42 -0.33 -0.55 8.60 8.15 1nal31 GLU 226 HA 0.01 0.04 0.32 -0.75 4.29 3.90 1nal31 GLU 226 HB2 0.01 0.09 0.08 -0.04 2.09 2.23 1nal31 GLU 226 HB3 0.01 -0.10 -0.03 -0.04 1.99 1.82 1nal31 GLU 226 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1nal31 GLU 226 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1nal31 GLY 227 H 0.00 0.34 -0.25 -0.55 8.43 7.97 1nal31 GLY 227 HA2 0.00 0.03 0.34 -0.51 4.01 3.88 1nal31 GLY 227 HA3 0.00 0.15 0.88 -0.51 4.01 4.53 1nal31 ASP 228 H 0.01 0.57 0.15 -0.55 8.40 8.58 1nal31 ASP 228 HA 0.01 0.11 0.69 -0.75 4.63 4.68 1nal31 ASP 228 HB2 0.01 0.08 0.03 -0.04 2.71 2.79 1nal31 ASP 228 HB3 0.01 0.08 0.30 -0.04 2.70 3.05 1nal31 ILE 229 H 0.00 0.38 -0.07 -0.55 8.25 8.01 1nal31 ILE 229 HA 0.01 0.08 0.30 -0.75 4.18 3.81 1nal31 ILE 229 HB 0.00 0.04 0.04 -0.04 1.89 1.93 1nal31 ILE 229 HG12 0.01 -0.07 -0.48 -0.04 1.49 0.90 1nal31 ILE 229 HG13 0.00 0.04 -0.06 -0.04 1.21 1.15 1nal31 ILE 229 HG23 0.00 0.04 0.03 -0.04 0.93 0.97 1nal31 ILE 229 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 1nal31 GLN 230 H 0.01 0.18 -0.08 -0.55 8.47 8.02 1nal31 GLN 230 HA 0.01 0.06 0.33 -0.75 4.36 4.00 1nal31 GLN 230 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 1nal31 GLN 230 HB3 0.01 0.06 -0.06 -0.04 2.02 1.99 1nal31 GLN 230 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1nal31 GLN 230 HG3 0.01 -0.02 0.09 -0.04 2.39 2.42 1nal31 GLN 230 HE21 0.00 0.04 0.00 -0.04 6.97 6.98 1nal31 GLN 230 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.60 1nal31 THR 231 H 0.01 0.29 -0.40 -0.55 8.28 7.64 1nal31 THR 231 HA 0.01 0.15 1.04 -0.75 4.39 4.83 1nal31 THR 231 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1nal31 THR 231 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 1nal31 ALA 232 H 0.01 0.41 -0.01 -0.55 8.40 8.26 1nal31 ALA 232 HA 0.02 0.06 0.48 -0.75 4.34 4.14 1nal31 ALA 232 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1nal31 GLN 233 H 0.01 0.53 -0.26 -0.55 8.47 8.21 1nal31 GLN 233 HA 0.02 0.02 0.54 -0.75 4.36 4.19 1nal31 GLN 233 HB2 0.01 0.12 0.06 -0.04 2.15 2.30 1nal31 GLN 233 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.91 1nal31 GLN 233 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 1nal31 GLN 233 HG3 0.01 0.17 -0.03 -0.04 2.39 2.49 1nal31 GLN 233 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 1nal31 GLN 233 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 1nal31 LYS 234 H 0.01 0.35 -0.12 -0.55 8.42 8.10 1nal31 LYS 234 HA 0.00 0.04 0.43 -0.75 4.32 4.03 1nal31 LYS 234 HB2 0.01 0.19 0.28 -0.04 1.87 2.30 1nal31 LYS 234 HB3 0.00 0.06 0.17 -0.04 1.79 1.98 1nal31 LYS 234 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 1nal31 LYS 234 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 1nal31 LYS 234 HD2 0.00 -0.02 -0.26 -0.04 1.69 1.38 1nal31 LYS 234 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1nal31 LYS 234 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1nal31 LYS 234 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1nal31 LEU 235 H -0.01 0.56 -0.26 -0.55 8.37 8.12 1nal31 LEU 235 HA -0.04 0.05 0.36 -0.75 4.35 3.96 1nal31 LEU 235 HB2 -0.02 0.11 0.10 -0.04 1.64 1.80 1nal31 LEU 235 HB3 -0.10 -0.05 -0.03 -0.04 1.64 1.42 1nal31 LEU 235 HG -0.00 0.02 0.06 -0.04 1.64 1.67 1nal31 LEU 235 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1nal31 LEU 235 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.84 1nal31 GLN 236 H -0.00 0.41 -0.26 -0.55 8.47 8.06 1nal31 GLN 236 HA -0.03 -0.00 0.46 -0.75 4.36 4.04 1nal31 GLN 236 HB2 0.05 0.08 0.15 -0.04 2.15 2.39 1nal31 GLN 236 HB3 0.03 0.10 0.11 -0.04 2.02 2.22 1nal31 GLN 236 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.38 1nal31 GLN 236 HG3 0.06 0.02 -0.05 -0.04 2.39 2.38 1nal31 GLN 236 HE21 0.27 0.24 0.02 -0.04 6.97 7.45 1nal31 GLN 236 HE22 0.11 -0.04 0.03 -0.04 7.69 7.75 1nal31 THR 237 H -0.00 0.55 -0.29 -0.55 8.28 7.99 1nal31 THR 237 HA 0.01 0.03 0.66 -0.75 4.39 4.34 1nal31 THR 237 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1nal31 THR 237 HG23 0.01 0.06 0.01 -0.04 1.22 1.27 1nal31 GLU 238 H -0.03 0.35 -0.20 -0.55 8.60 8.17 1nal31 GLU 238 HA -0.01 0.05 0.42 -0.75 4.29 3.99 1nal31 GLU 238 HB2 -0.07 0.14 0.19 -0.04 2.09 2.31 1nal31 GLU 238 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.91 1nal31 GLU 238 HG2 -0.01 0.17 -0.01 -0.04 2.34 2.45 1nal31 GLU 238 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1nal31 CYS 239 H -0.09 0.40 -0.27 -0.55 8.50 8.00 1nal31 CYS 239 HA -0.09 0.09 0.52 -0.75 4.58 4.35 1nal31 CYS 239 HB2 -0.07 0.13 0.12 -0.04 2.97 3.11 1nal31 CYS 239 HB3 0.04 -0.13 -0.06 -0.04 2.97 2.77 1nal31 ASN 240 H 0.00 0.52 -0.17 -0.55 8.53 8.34 1nal31 ASN 240 HA 0.04 -0.06 0.52 -0.75 4.76 4.50 1nal31 ASN 240 HB2 0.02 0.10 0.16 -0.04 2.88 3.12 1nal31 ASN 240 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1nal31 ASN 240 HD21 0.06 0.31 0.15 -0.04 7.03 7.50 1nal31 ASN 240 HD22 0.03 -0.04 0.04 -0.04 7.74 7.74 1nal31 LYS 241 H 0.00 0.53 -0.27 -0.55 8.42 8.13 1nal31 LYS 241 HA 0.01 0.03 0.45 -0.75 4.32 4.06 1nal31 LYS 241 HB2 0.00 0.15 0.13 -0.04 1.87 2.10 1nal31 LYS 241 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1nal31 LYS 241 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1nal31 LYS 241 HG3 0.01 0.14 0.08 -0.04 1.46 1.65 1nal31 LYS 241 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1nal31 LYS 241 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1nal31 LYS 241 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1nal31 LYS 241 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 1nal31 VAL 242 H 0.00 0.33 -0.36 -0.55 8.24 7.66 1nal31 VAL 242 HA 0.01 0.07 0.36 -0.75 4.13 3.82 1nal31 VAL 242 HB 0.01 0.18 0.18 -0.04 2.12 2.45 1nal31 VAL 242 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.73 1nal31 VAL 242 HG23 -0.00 0.06 0.05 -0.04 0.95 1.01 1nal31 ILE 243 H 0.02 0.56 -0.06 -0.55 8.25 8.22 1nal31 ILE 243 HA 0.01 -0.06 0.35 -0.75 4.18 3.73 1nal31 ILE 243 HB 0.03 0.13 0.11 -0.04 1.89 2.12 1nal31 ILE 243 HG12 0.06 -0.12 0.00 -0.04 1.49 1.39 1nal31 ILE 243 HG13 0.07 0.17 0.04 -0.04 1.21 1.45 1nal31 ILE 243 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1nal31 ILE 243 HD13 0.13 -0.04 -0.19 -0.04 0.88 0.73 1nal31 ASP 244 H 0.00 0.49 -0.49 -0.55 8.40 7.86 1nal31 ASP 244 HA -0.01 -0.01 0.39 -0.75 4.63 4.24 1nal31 ASP 244 HB2 0.00 0.25 0.22 -0.04 2.71 3.14 1nal31 ASP 244 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 1nal31 LEU 245 H -0.01 0.46 -0.16 -0.55 8.37 8.11 1nal31 LEU 245 HA -0.06 0.02 0.39 -0.75 4.35 3.95 1nal31 LEU 245 HB2 -0.00 0.02 0.11 -0.04 1.64 1.73 1nal31 LEU 245 HB3 -0.01 0.26 0.23 -0.04 1.64 2.07 1nal31 LEU 245 HG -0.06 -0.05 -0.35 -0.04 1.64 1.14 1nal31 LEU 245 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1nal31 LEU 245 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 1nal31 LEU 246 H -0.03 0.62 -0.03 -0.55 8.37 8.38 1nal31 LEU 246 HA -0.07 0.02 0.26 -0.75 4.35 3.81 1nal31 LEU 246 HB2 -0.01 0.04 0.05 -0.04 1.64 1.69 1nal31 LEU 246 HB3 -0.01 -0.13 -0.07 -0.04 1.64 1.38 1nal31 LEU 246 HG 0.00 0.18 -0.10 -0.04 1.64 1.68 1nal31 LEU 246 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1nal31 LEU 246 HD23 0.00 0.01 -0.17 -0.04 0.89 0.68 1nal31 ILE 247 H -0.05 0.54 -0.46 -0.55 8.25 7.73 1nal31 ILE 247 HA -0.07 -0.09 0.50 -0.75 4.18 3.77 1nal31 ILE 247 HB -0.04 0.24 0.13 -0.04 1.89 2.17 1nal31 ILE 247 HG12 -0.05 -0.11 0.02 -0.04 1.49 1.31 1nal31 ILE 247 HG13 -0.03 0.01 0.01 -0.04 1.21 1.16 1nal31 ILE 247 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1nal31 ILE 247 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 1nal31 LYS 248 H -0.12 0.35 -0.21 -0.55 8.42 7.88 1nal31 LYS 248 HA -0.08 0.03 0.44 -0.75 4.32 3.95 1nal31 LYS 248 HB2 -0.32 0.20 0.28 -0.04 1.87 1.98 1nal31 LYS 248 HB3 -0.41 -0.06 0.02 -0.04 1.79 1.30 1nal31 LYS 248 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1nal31 LYS 248 HG3 -0.04 0.14 0.09 -0.04 1.46 1.61 1nal31 LYS 248 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1nal31 LYS 248 HD3 0.20 -0.03 0.01 -0.04 1.68 1.81 1nal31 LYS 248 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1nal31 LYS 248 HE3 0.02 0.02 -0.05 -0.04 2.99 2.95 1nal31 THR 249 H -0.35 0.45 -0.06 -0.55 8.28 7.77 1nal31 THR 249 HA -0.37 0.03 0.38 -0.75 4.39 3.67 1nal31 THR 249 HB -0.15 -0.09 0.03 -0.04 4.32 4.07 1nal31 THR 249 HG23 -0.55 0.09 -0.00 -0.04 1.22 0.71 1nal31 GLY 250 H -0.12 0.59 -0.29 -0.55 8.43 8.07 1nal31 GLY 250 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.76 1nal31 GLY 250 HA3 -0.07 0.18 0.90 -0.51 4.01 4.51 1nal31 VAL 251 H -0.13 0.16 0.13 -0.55 8.24 7.84 1nal31 VAL 251 HA -0.01 0.10 0.38 -0.75 4.13 3.85 1nal31 VAL 251 HB -0.05 -0.03 0.11 -0.04 2.12 2.11 1nal31 VAL 251 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.95 1nal31 VAL 251 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1nal31 PHE 252 H -0.25 0.12 -0.05 -0.55 8.34 7.60 1nal31 PHE 252 HA -0.09 0.09 0.38 -0.75 4.62 4.24 1nal31 PHE 252 HB2 -0.42 0.01 0.08 -0.04 3.15 2.78 1nal31 PHE 252 HB3 -0.18 0.12 0.04 -0.04 3.06 3.00 1nal31 PHE 252 HD2 -0.20 -0.03 -0.08 -0.04 7.28 6.94 1nal31 PHE 252 HE2 0.10 0.00 -0.04 -0.04 7.38 7.40 1nal31 PHE 252 HZ 0.09 -0.08 -0.20 -0.04 7.32 7.10 1nal31 ARG 253 H -0.09 0.08 -0.20 -0.55 8.46 7.70 1nal31 ARG 253 HA -0.02 0.14 0.35 -0.75 4.34 4.06 1nal31 ARG 253 HB2 -0.02 0.03 0.07 -0.04 1.90 1.94 1nal31 ARG 253 HB3 -0.06 0.01 0.06 -0.04 1.80 1.77 1nal31 ARG 253 HG2 -0.08 -0.22 0.01 -0.04 1.67 1.33 1nal31 ARG 253 HG3 -0.04 0.11 -0.11 -0.04 1.67 1.59 1nal31 ARG 253 HD2 -0.00 0.48 0.10 -0.04 3.22 3.76 1nal31 ARG 253 HD3 0.01 -0.14 -0.14 -0.04 3.22 2.91 1nal31 GLY 254 H -0.02 0.67 -0.22 -0.55 8.43 8.31 1nal31 GLY 254 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1nal31 GLY 254 HA3 -0.02 0.07 0.22 -0.51 4.01 3.77 1nal31 LEU 255 H 0.02 0.45 -0.28 -0.55 8.37 8.02 1nal31 LEU 255 HA 0.02 0.04 0.52 -0.75 4.35 4.18 1nal31 LEU 255 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1nal31 LEU 255 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 1nal31 LEU 255 HG 0.05 0.13 0.06 -0.04 1.64 1.84 1nal31 LEU 255 HD13 0.06 -0.05 -0.16 -0.04 0.93 0.75 1nal31 LEU 255 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 1nal31 LYS 256 H 0.00 0.54 -0.10 -0.55 8.42 8.31 1nal31 LYS 256 HA -0.03 0.01 0.27 -0.75 4.32 3.81 1nal31 LYS 256 HB2 -0.02 0.11 0.09 -0.04 1.87 2.00 1nal31 LYS 256 HB3 -0.03 -0.05 -0.05 -0.04 1.79 1.61 1nal31 LYS 256 HG2 -0.05 -0.06 -0.11 -0.04 1.46 1.21 1nal31 LYS 256 HG3 -0.02 0.12 0.01 -0.04 1.46 1.53 1nal31 LYS 256 HD2 0.02 -0.10 -0.38 -0.04 1.69 1.19 1nal31 LYS 256 HD3 0.02 0.08 -0.32 -0.04 1.68 1.41 1nal31 LYS 256 HE2 -0.09 -0.07 -0.25 -0.04 2.99 2.54 1nal31 LYS 256 HE3 -0.03 -0.11 -0.11 -0.04 2.99 2.69 1nal31 THR 257 H -0.02 0.53 -0.29 -0.55 8.28 7.95 1nal31 THR 257 HA -0.11 0.05 0.44 -0.75 4.39 4.01 1nal31 THR 257 HB 0.01 0.01 0.15 -0.04 4.32 4.45 1nal31 THR 257 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.99 1nal31 VAL 258 H 0.04 0.55 -0.09 -0.55 8.24 8.19 1nal31 VAL 258 HA 0.20 0.05 0.35 -0.75 4.13 3.98 1nal31 VAL 258 HB 0.05 0.06 0.16 -0.04 2.12 2.35 1nal31 VAL 258 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 1nal31 VAL 258 HG23 0.09 0.03 0.09 -0.04 0.95 1.12 1nal31 LEU 259 H -0.01 0.53 -0.39 -0.55 8.37 7.96 1nal31 LEU 259 HA -0.11 0.12 0.42 -0.75 4.35 4.03 1nal31 LEU 259 HB2 -0.06 0.12 0.04 -0.04 1.64 1.70 1nal31 LEU 259 HB3 -0.13 -0.14 -0.10 -0.04 1.64 1.22 1nal31 LEU 259 HG -0.06 -0.02 -0.11 -0.04 1.64 1.40 1nal31 LEU 259 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.64 1nal31 LEU 259 HD23 -0.45 0.04 -0.03 -0.04 0.89 0.42 1nal31 HIS 260 H 0.02 0.43 -0.28 -0.55 8.41 8.04 1nal31 HIS 260 HA -0.09 0.18 0.62 -0.75 4.63 4.58 1nal31 HIS 260 HB2 -0.14 -0.02 0.03 -0.04 3.26 3.10 1nal31 HIS 260 HB3 -0.29 0.14 0.28 -0.04 3.20 3.28 1nal31 HIS 260 HD2 -0.72 -0.04 -0.06 -0.04 6.97 6.10 1nal31 HIS 260 HE1 -0.04 -0.07 0.07 -0.04 7.75 7.67 1nal31 TYR 261 H -0.06 0.61 -0.00 -0.55 8.29 8.29 1nal31 TYR 261 HA -0.18 0.02 0.47 -0.75 4.56 4.11 1nal31 TYR 261 HB2 0.01 0.11 0.12 -0.04 3.06 3.25 1nal31 TYR 261 HB3 -0.01 0.00 0.07 -0.04 2.98 3.00 1nal31 TYR 261 HD2 0.00 0.03 -0.14 -0.04 7.15 7.00 1nal31 TYR 261 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.79 1nal31 MET 262 H -0.01 0.08 -0.84 -0.55 8.47 7.15 1nal31 MET 262 HA 0.02 0.12 0.66 -0.75 4.52 4.57 1nal31 MET 262 HB2 -0.11 -0.04 0.18 -0.04 2.15 2.14 1nal31 MET 262 HB3 -0.13 -0.04 0.10 -0.04 2.03 1.92 1nal31 MET 262 HG2 0.08 0.04 0.03 -0.04 2.63 2.74 1nal31 MET 262 HG3 0.07 0.03 0.01 -0.04 2.56 2.63 1nal31 MET 262 HE3 0.25 0.04 -0.01 -0.04 2.10 2.34 1nal31 ASP 263 H -0.11 0.44 -0.57 -0.55 8.40 7.61 1nal31 ASP 263 HA -0.11 0.09 0.24 -0.75 4.63 4.09 1nal31 ASP 263 HB2 -0.03 0.18 -0.21 -0.04 2.71 2.61 1nal31 ASP 263 HB3 -0.03 -0.08 0.22 -0.04 2.70 2.77 1nal31 VAL 264 H -0.12 0.49 -0.00 -0.55 8.24 8.06 1nal31 VAL 264 HA -0.07 0.17 0.75 -0.75 4.13 4.23 1nal31 VAL 264 HB -0.23 -0.09 0.00 -0.04 2.12 1.76 1nal31 VAL 264 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.56 1nal31 VAL 264 HG23 -0.58 0.03 -0.14 -0.04 0.95 0.22 1nal31 VAL 265 H -0.06 0.23 -0.15 -0.55 8.24 7.71 1nal31 VAL 265 HA -0.02 0.09 0.83 -0.75 4.13 4.27 1nal31 VAL 265 HB -0.01 0.07 -0.11 -0.04 2.12 2.02 1nal31 VAL 265 HG13 -0.03 -0.04 -0.24 -0.04 0.97 0.62 1nal31 VAL 265 HG23 -0.07 0.00 -0.19 -0.04 0.95 0.66 1nal31 SER 266 H 0.01 0.04 0.07 -0.55 8.46 8.04 1nal31 SER 266 HA 0.12 0.15 0.38 -0.75 4.49 4.39 1nal31 SER 266 HB2 0.02 -0.10 0.13 -0.04 3.95 3.95 1nal31 SER 266 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 1nal31 VAL 267 H -0.01 0.12 0.03 -0.55 8.24 7.84 1nal31 VAL 267 HA -0.18 0.30 0.96 -0.75 4.13 4.45 1nal31 VAL 267 HB -0.00 0.10 0.03 -0.04 2.12 2.20 1nal31 VAL 267 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 1nal31 VAL 267 HG23 -0.00 -0.04 -0.10 -0.04 0.95 0.77 1nal31 PRO 268 HA -0.06 0.14 0.47 -0.51 4.44 4.48 1nal31 PRO 268 HB2 -0.11 -0.02 0.02 -0.04 2.28 2.13 1nal31 PRO 268 HB3 -0.14 0.18 -0.34 -0.04 2.02 1.68 1nal31 PRO 268 HG2 -0.21 -0.03 -0.03 -0.04 2.03 1.73 1nal31 PRO 268 HG3 -0.43 0.05 0.02 -0.04 2.03 1.62 1nal31 PRO 268 HD2 -0.38 0.05 0.14 -0.04 3.68 3.45 1nal31 PRO 268 HD3 -0.95 0.30 0.01 -0.04 3.65 2.97 1nal31 LEU 269 H -0.00 0.25 -0.77 -0.55 8.37 7.31 1nal31 LEU 269 HA 0.02 0.09 0.68 -0.75 4.35 4.39 1nal31 LEU 269 HB2 0.03 -0.05 -0.09 -0.04 1.64 1.49 1nal31 LEU 269 HB3 0.09 0.02 -0.21 -0.04 1.64 1.50 1nal31 LEU 269 HG 0.02 0.13 -0.04 -0.04 1.64 1.71 1nal31 LEU 269 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1nal31 LEU 269 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1nal31 CYS 270 H 0.05 0.18 0.08 -0.55 8.50 8.27 1nal31 CYS 270 HA 0.25 0.14 0.70 -0.75 4.58 4.93 1nal31 CYS 270 HB2 0.01 0.06 -0.03 -0.04 2.97 2.97 1nal31 CYS 270 HB3 -0.06 0.00 0.05 -0.04 2.97 2.93 1nal31 ARG 271 H -0.05 0.07 0.07 -0.55 8.46 8.01 1nal31 ARG 271 HA -0.20 0.08 0.49 -0.75 4.34 3.96 1nal31 ARG 271 HB2 -0.09 -0.05 0.03 -0.04 1.90 1.74 1nal31 ARG 271 HB3 -0.21 0.10 0.11 -0.04 1.80 1.76 1nal31 ARG 271 HG2 -1.74 -0.09 -0.02 -0.04 1.67 -0.23 1nal31 ARG 271 HG3 -0.85 0.00 0.02 -0.04 1.67 0.81 1nal31 ARG 271 HD2 -0.37 -0.02 0.09 -0.04 3.22 2.88 1nal31 ARG 271 HD3 -0.97 0.10 0.03 -0.04 3.22 2.34 1nal31 LYS 272 H -0.05 0.09 0.17 -0.55 8.42 8.07 1nal31 LYS 272 HA 0.02 0.21 0.44 -0.75 4.32 4.24 1nal31 LYS 272 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.86 1nal31 LYS 272 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1nal31 LYS 272 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.46 1nal31 LYS 272 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1nal31 LYS 272 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.55 1nal31 LYS 272 HD3 0.02 0.17 -0.10 -0.04 1.68 1.73 1nal31 LYS 272 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1nal31 LYS 272 HE3 0.02 -0.09 -0.01 -0.04 2.99 2.88 1nal31 PRO 273 HA -0.05 0.04 0.30 -0.51 4.44 4.22 1nal31 PRO 273 HB2 -0.13 0.00 0.06 -0.04 2.28 2.17 1nal31 PRO 273 HB3 -0.08 0.01 0.08 -0.04 2.02 2.00 1nal31 PRO 273 HG2 -0.26 -0.00 0.04 -0.04 2.03 1.76 1nal31 PRO 273 HG3 -0.11 0.02 0.06 -0.04 2.03 1.95 1nal31 PRO 273 HD2 -0.14 0.08 0.23 -0.04 3.68 3.81 1nal31 PRO 273 HD3 -0.08 0.10 0.17 -0.04 3.65 3.81 1nal31 PHE 274 H -0.03 0.45 0.21 -0.55 8.34 8.42 1nal31 PHE 274 HA -0.01 -0.03 0.54 -0.75 4.62 4.37 1nal31 PHE 274 HB2 0.02 0.17 -0.09 -0.04 3.15 3.21 1nal31 PHE 274 HB3 0.01 0.01 -0.04 -0.04 3.06 3.01 1nal31 PHE 274 HD2 0.00 0.11 0.04 -0.04 7.28 7.40 1nal31 PHE 274 HE2 0.01 -0.03 0.00 -0.04 7.38 7.32 1nal31 PHE 274 HZ 0.10 -0.04 -0.01 -0.04 7.32 7.33 1nal31 GLY 275 H 0.16 0.04 0.17 -0.55 8.43 8.25 1nal31 GLY 275 HA2 0.06 0.17 0.63 -0.51 4.01 4.36 1nal31 GLY 275 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 1nal31 PRO 276 HA 0.03 0.07 0.58 -0.51 4.44 4.61 1nal31 PRO 276 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 1nal31 PRO 276 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 1nal31 PRO 276 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1nal31 PRO 276 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1nal31 PRO 276 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1nal31 PRO 276 HD3 0.03 0.14 0.20 -0.04 3.65 3.98 1nal31 VAL 277 H 0.02 0.11 0.12 -0.55 8.24 7.95 1nal31 VAL 277 HA 0.07 0.14 0.42 -0.75 4.13 4.00 1nal31 VAL 277 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 1nal31 VAL 277 HG13 0.12 0.03 -0.15 -0.04 0.97 0.94 1nal31 VAL 277 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 1nal31 ASP 278 H 0.22 0.18 0.19 -0.55 8.40 8.44 1nal31 ASP 278 HA 0.06 0.10 0.52 -0.75 4.63 4.55 1nal31 ASP 278 HB2 0.17 0.14 0.17 -0.04 2.71 3.14 1nal31 ASP 278 HB3 0.15 -0.07 0.14 -0.04 2.70 2.88 1nal31 GLU 279 H 0.02 0.22 0.20 -0.55 8.60 8.50 1nal31 GLU 279 HA 0.06 0.08 0.28 -0.75 4.29 3.95 1nal31 GLU 279 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1nal31 GLU 279 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1nal31 GLU 279 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 1nal31 GLU 279 HG3 0.02 0.02 0.14 -0.04 2.34 2.48 1nal31 LYS 280 H -0.11 0.06 -0.37 -0.55 8.42 7.45 1nal31 LYS 280 HA -0.07 0.09 0.25 -0.75 4.32 3.84 1nal31 LYS 280 HB2 -0.20 0.04 0.09 -0.04 1.87 1.76 1nal31 LYS 280 HB3 -0.17 -0.02 0.07 -0.04 1.79 1.63 1nal31 LYS 280 HG2 -0.60 -0.06 -0.04 -0.04 1.46 0.72 1nal31 LYS 280 HG3 -1.10 0.05 -0.21 -0.04 1.46 0.15 1nal31 LYS 280 HD2 -0.29 0.02 -0.03 -0.04 1.69 1.35 1nal31 LYS 280 HD3 -0.23 -0.00 -0.00 -0.04 1.68 1.41 1nal31 LYS 280 HE2 -0.32 -0.00 -0.01 -0.04 2.99 2.62 1nal31 LYS 280 HE3 -0.85 0.01 -0.05 -0.04 2.99 2.06 1nal31 TYR 281 H 0.03 0.54 -0.30 -0.55 8.29 8.01 1nal31 TYR 281 HA 0.03 0.12 0.67 -0.75 4.56 4.62 1nal31 TYR 281 HB2 0.04 0.13 0.01 -0.04 3.06 3.19 1nal31 TYR 281 HB3 0.04 -0.07 0.06 -0.04 2.98 2.97 1nal31 TYR 281 HD2 0.02 0.00 0.03 -0.04 7.15 7.16 1nal31 TYR 281 HE2 0.01 0.04 -0.03 -0.04 6.85 6.82 1nal31 GLN 282 H 0.13 0.41 -0.17 -0.55 8.47 8.29 1nal31 GLN 282 HA 0.21 -0.02 0.33 -0.75 4.36 4.12 1nal31 GLN 282 HB2 0.11 0.20 0.20 -0.04 2.15 2.62 1nal31 GLN 282 HB3 0.13 0.02 -0.04 -0.04 2.02 2.08 1nal31 GLN 282 HG2 0.19 0.02 -0.01 -0.04 2.40 2.56 1nal31 GLN 282 HG3 0.30 -0.04 0.02 -0.04 2.39 2.63 1nal31 GLN 282 HE21 0.04 0.04 -0.07 -0.04 6.97 6.94 1nal31 GLN 282 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1nal31 PRO 283 HA -0.01 0.09 0.56 -0.51 4.44 4.56 1nal31 PRO 283 HB2 0.01 0.03 -0.01 -0.04 2.28 2.28 1nal31 PRO 283 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1nal31 PRO 283 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 1nal31 PRO 283 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1nal31 PRO 283 HD2 0.06 0.16 -0.21 -0.04 3.68 3.65 1nal31 PRO 283 HD3 0.04 0.10 0.03 -0.04 3.65 3.78 1nal31 GLU 284 H 0.09 0.28 -0.29 -0.55 8.60 8.14 1nal31 GLU 284 HA 0.04 0.06 0.43 -0.75 4.29 4.08 1nal31 GLU 284 HB2 0.13 0.14 0.21 -0.04 2.09 2.54 1nal31 GLU 284 HB3 0.07 -0.04 0.03 -0.04 1.99 2.02 1nal31 GLU 284 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1nal31 GLU 284 HG3 0.08 0.01 0.06 -0.04 2.34 2.44 1nal31 LEU 285 H 0.12 0.58 0.02 -0.55 8.37 8.55 1nal31 LEU 285 HA 0.09 -0.00 0.37 -0.75 4.35 4.06 1nal31 LEU 285 HB2 0.24 0.08 0.05 -0.04 1.64 1.97 1nal31 LEU 285 HB3 0.19 -0.02 -0.02 -0.04 1.64 1.75 1nal31 LEU 285 HG 0.10 0.05 -0.01 -0.04 1.64 1.74 1nal31 LEU 285 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 1nal31 LEU 285 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1nal31 LYS 286 H 0.03 0.54 -0.29 -0.55 8.42 8.14 1nal31 LYS 286 HA -0.65 0.03 0.37 -0.75 4.32 3.32 1nal31 LYS 286 HB2 -0.20 0.25 0.24 -0.04 1.87 2.11 1nal31 LYS 286 HB3 -0.21 0.04 0.09 -0.04 1.79 1.67 1nal31 LYS 286 HG2 -0.47 -0.00 0.01 -0.04 1.46 0.96 1nal31 LYS 286 HG3 -1.87 -0.01 0.06 -0.04 1.46 -0.41 1nal31 LYS 286 HD2 -0.15 0.01 -0.08 -0.04 1.69 1.41 1nal31 LYS 286 HD3 -0.15 -0.03 -0.02 -0.04 1.68 1.43 1nal31 LYS 286 HE2 -0.11 0.00 -0.01 -0.04 2.99 2.83 1nal31 LYS 286 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.83 1nal31 ALA 287 H -0.03 0.46 -0.23 -0.55 8.40 8.05 1nal31 ALA 287 HA -0.03 -0.00 0.31 -0.75 4.34 3.86 1nal31 ALA 287 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1nal31 LEU 288 H 0.04 0.51 -0.11 -0.55 8.37 8.25 1nal31 LEU 288 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 1nal31 LEU 288 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 1nal31 LEU 288 HB3 0.07 0.08 0.17 -0.04 1.64 1.92 1nal31 LEU 288 HG 0.07 0.06 -0.22 -0.04 1.64 1.51 1nal31 LEU 288 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1nal31 LEU 288 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1nal31 ALA 289 H 0.08 0.61 -0.09 -0.55 8.40 8.45 1nal31 ALA 289 HA 0.11 -0.03 0.30 -0.75 4.34 3.96 1nal31 ALA 289 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 1nal31 GLN 290 H 0.01 0.39 -0.28 -0.55 8.47 8.05 1nal31 GLN 290 HA 0.03 0.05 0.30 -0.75 4.36 3.98 1nal31 GLN 290 HB2 -0.02 0.09 0.13 -0.04 2.15 2.31 1nal31 GLN 290 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1nal31 GLN 290 HG2 -0.03 0.00 0.02 -0.04 2.40 2.36 1nal31 GLN 290 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 1nal31 GLN 290 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 1nal31 GLN 290 HE22 0.00 0.03 0.01 -0.04 7.69 7.68 1nal31 GLN 291 H 0.04 0.57 0.04 -0.55 8.47 8.57 1nal31 GLN 291 HA 0.04 0.08 0.37 -0.75 4.36 4.10 1nal31 GLN 291 HB2 0.05 -0.07 0.09 -0.04 2.15 2.17 1nal31 GLN 291 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1nal31 GLN 291 HG2 0.04 -0.05 -0.00 -0.04 2.40 2.35 1nal31 GLN 291 HG3 0.08 0.16 -0.06 -0.04 2.39 2.52 1nal31 GLN 291 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.88 1nal31 GLN 291 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 1nal31 LEU 292 H 0.12 0.59 -0.31 -0.55 8.37 8.22 1nal31 LEU 292 HA 0.29 -0.04 0.50 -0.75 4.35 4.34 1nal31 LEU 292 HB2 0.21 0.19 0.06 -0.04 1.64 2.06 1nal31 LEU 292 HB3 0.45 0.00 0.12 -0.04 1.64 2.17 1nal31 LEU 292 HG 0.12 0.05 -0.02 -0.04 1.64 1.75 1nal31 LEU 292 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 1nal31 LEU 292 HD23 0.13 -0.03 0.01 -0.04 0.89 0.96 1nal31 MET 293 H 0.10 0.46 -0.53 -0.55 8.47 7.95 1nal31 MET 293 HA 0.02 0.05 0.72 -0.75 4.52 4.55 1nal31 MET 293 HB2 0.04 0.20 0.25 -0.04 2.15 2.60 1nal31 MET 293 HB3 0.02 -0.10 0.19 -0.04 2.03 2.10 1nal31 MET 293 HG2 0.09 -0.05 0.05 -0.04 2.63 2.68 1nal31 MET 293 HG3 0.12 0.08 -0.04 -0.04 2.56 2.68 1nal31 MET 293 HE3 0.04 -0.01 0.04 -0.04 2.10 2.14 1nal31 GLN 294 H 0.01 0.51 -0.93 -0.55 8.47 7.52 1nal31 GLN 294 HA -0.02 0.12 0.46 -0.75 4.36 4.17 1nal31 GLN 294 HB2 0.04 -0.11 0.07 -0.04 2.15 2.10 1nal31 GLN 294 HB3 0.07 0.36 0.08 -0.04 2.02 2.49 1nal31 GLN 294 HG2 0.29 0.06 0.11 -0.04 2.40 2.82 1nal31 GLN 294 HG3 0.12 -0.05 0.06 -0.04 2.39 2.48 1nal31 GLN 294 HE21 0.11 -0.11 -0.01 -0.04 6.97 6.93 1nal31 GLN 294 HE22 0.10 0.13 0.03 -0.04 7.69 7.90