============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 6 1.040 -9.755 -24.646 37.411 -99.200 -91.000 TRP6 6 1.020 -10.081 -22.306 37.544 -99.200 -91.000 PHE 11 1.000 -6.233 -31.829 48.850 -99.200 -91.000 TYR 13 0.840 -2.317 -23.272 45.837 -99.200 -91.000 TRP 15 1.040 -9.564 -20.778 46.888 -99.200 -91.000 TRP6 15 1.020 -10.646 -20.347 44.827 -99.200 -91.000 PHE 28 1.000 -12.409 -15.220 45.227 -99.200 -91.000 PHE 39 1.000 -2.609 -12.997 42.494 -99.200 -91.000 TRP 60 1.040 0.323 -11.514 20.713 -99.200 -91.000 TRP6 60 1.020 1.073 -9.370 21.366 -99.200 -91.000 TRP 82 1.040 -15.638 -19.970 37.855 -99.200 -91.000 TRP6 82 1.020 -15.427 -19.448 40.148 -99.200 -91.000 HIS 97 0.900 5.979 1.060 52.107 -99.200 -91.000 HIS 115 0.900 3.236 2.667 24.838 -99.200 -91.000 PHE 124 1.000 -5.317 -9.976 21.489 -99.200 -91.000 HIS 126 0.900 -8.077 -3.214 22.710 -99.200 -91.000 HIS 130 0.900 -12.391 -1.552 15.367 -99.200 -91.000 HIS 153 0.900 -15.391 13.768 32.175 -99.200 -91.000 PHE 162 1.000 -21.175 6.944 22.485 -99.200 -91.000 HIS 179 0.900 -2.017 -2.700 31.206 -99.200 -91.000 PHE 194 1.000 7.282 -4.223 33.514 -99.200 -91.000 PHE 197 1.000 3.310 -3.868 31.114 -99.200 -91.000 TYR 209 0.840 -0.333 11.458 23.722 -99.200 -91.000 TRP 227 1.040 7.252 13.515 41.804 -99.200 -91.000 TRP6 227 1.020 9.522 13.082 41.293 -99.200 -91.000 PHE 231 1.000 4.831 8.149 32.244 -99.200 -91.000 TYR 235 0.840 6.152 6.983 26.429 -99.200 -91.000 PHE 247 1.000 -10.935 9.744 22.086 -99.200 -91.000 TYR 248 0.840 -6.683 7.908 23.248 -99.200 -91.000 PHE 254 1.000 -18.314 6.416 27.938 -99.200 -91.000 PHE 255 1.000 -13.646 0.631 27.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd4A1 GLY 10 HA2 -0.04 -0.03 0.09 -0.51 4.01 3.52 1nd4A1 GLY 10 HA3 0.11 -0.02 0.07 -0.51 4.01 3.66 1nd4A1 SER 11 H -0.30 0.18 -0.02 -0.55 8.46 7.78 1nd4A1 SER 11 HA -1.38 0.02 0.24 -0.75 4.49 2.61 1nd4A1 SER 11 HB2 -0.68 -0.00 0.01 -0.04 3.95 3.24 1nd4A1 SER 11 HB3 -0.37 -0.02 -0.06 -0.04 3.93 3.44 1nd4A1 PRO 12 HA -0.62 0.04 0.41 -0.51 4.44 3.77 1nd4A1 PRO 12 HB2 -1.20 -0.05 -0.02 -0.04 2.28 0.97 1nd4A1 PRO 12 HB3 -1.02 -0.02 -0.02 -0.04 2.02 0.92 1nd4A1 PRO 12 HG2 -1.89 0.02 -0.04 -0.04 2.03 0.08 1nd4A1 PRO 12 HG3 -2.14 0.10 -0.02 -0.04 2.03 -0.07 1nd4A1 PRO 12 HD2 -0.55 0.08 0.05 -0.04 3.68 3.22 1nd4A1 PRO 12 HD3 -2.85 0.17 0.08 -0.04 3.65 1.00 1nd4A1 ALA 13 H -0.26 0.19 0.17 -0.55 8.40 7.96 1nd4A1 ALA 13 HA -0.09 0.14 0.37 -0.75 4.34 4.00 1nd4A1 ALA 13 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1nd4A1 ALA 14 H -0.20 0.06 -0.24 -0.55 8.40 7.48 1nd4A1 ALA 14 HA 0.01 0.10 0.34 -0.75 4.34 4.04 1nd4A1 ALA 14 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1nd4A1 TRP 15 H 0.06 0.52 -0.73 -0.55 7.97 7.27 1nd4A1 TRP 15 HA 0.01 0.16 0.84 -0.75 4.62 4.88 1nd4A1 TRP 15 HB2 -0.03 0.18 -0.07 -0.04 3.23 3.27 1nd4A1 TRP 15 HB3 0.04 -0.02 -0.03 -0.04 3.23 3.17 1nd4A1 TRP 15 HD1 0.00 0.17 -0.47 -0.04 7.22 6.88 1nd4A1 TRP 15 HE1 0.03 0.01 -0.21 -0.04 10.20 9.99 1nd4A1 TRP 15 HE3 0.10 0.04 -0.12 -0.04 7.59 7.57 1nd4A1 TRP 15 HZ2 0.11 -0.02 -0.44 -0.04 7.44 7.05 1nd4A1 TRP 15 HZ3 0.38 0.02 -0.18 -0.04 7.13 7.31 1nd4A1 TRP 15 HH2 0.26 -0.09 -0.63 -0.04 7.19 6.69 1nd4A1 VAL 16 H 0.12 0.46 -0.11 -0.55 8.24 8.17 1nd4A1 VAL 16 HA 0.18 0.07 0.22 -0.75 4.13 3.84 1nd4A1 VAL 16 HB 0.06 0.03 0.08 -0.04 2.12 2.25 1nd4A1 VAL 16 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 1nd4A1 VAL 16 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1nd4A1 GLU 17 H 0.11 0.11 -0.32 -0.55 8.60 7.95 1nd4A1 GLU 17 HA 0.06 0.12 0.51 -0.75 4.29 4.23 1nd4A1 GLU 17 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1nd4A1 GLU 17 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1nd4A1 GLU 17 HG2 0.03 0.05 -0.30 -0.04 2.34 2.08 1nd4A1 GLU 17 HG3 -0.04 -0.00 0.00 -0.04 2.34 2.26 1nd4A1 ARG 18 H 0.10 0.08 -0.12 -0.55 8.46 7.97 1nd4A1 ARG 18 HA 0.07 0.10 0.41 -0.75 4.34 4.17 1nd4A1 ARG 18 HB2 -0.05 0.02 0.04 -0.04 1.90 1.88 1nd4A1 ARG 18 HB3 0.02 -0.04 0.08 -0.04 1.80 1.81 1nd4A1 ARG 18 HG2 0.05 0.02 0.07 -0.04 1.67 1.78 1nd4A1 ARG 18 HG3 -0.20 0.03 -0.22 -0.04 1.67 1.24 1nd4A1 ARG 18 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1nd4A1 ARG 18 HD3 -0.53 -0.06 -0.06 -0.04 3.22 2.53 1nd4A1 LEU 19 H 0.16 0.46 -0.38 -0.55 8.37 8.07 1nd4A1 LEU 19 HA 0.10 0.18 0.66 -0.75 4.35 4.54 1nd4A1 LEU 19 HB2 0.28 0.06 -0.12 -0.04 1.64 1.82 1nd4A1 LEU 19 HB3 0.19 -0.07 0.01 -0.04 1.64 1.73 1nd4A1 LEU 19 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 1nd4A1 LEU 19 HD13 0.17 -0.03 -0.15 -0.04 0.93 0.88 1nd4A1 LEU 19 HD23 -0.46 0.02 -0.22 -0.04 0.89 0.18 1nd4A1 PHE 20 H 0.32 0.30 -0.52 -0.55 8.34 7.89 1nd4A1 PHE 20 HA 0.12 -0.05 0.42 -0.75 4.62 4.35 1nd4A1 PHE 20 HB2 0.07 0.14 0.23 -0.04 3.15 3.54 1nd4A1 PHE 20 HB3 0.06 0.04 0.11 -0.04 3.06 3.23 1nd4A1 PHE 20 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 1nd4A1 PHE 20 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1nd4A1 PHE 20 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1nd4A1 GLY 21 H -0.47 0.09 0.17 -0.55 8.43 7.69 1nd4A1 GLY 21 HA2 -0.40 -0.06 0.32 -0.51 4.01 3.37 1nd4A1 GLY 21 HA3 -0.28 0.12 0.52 -0.51 4.01 3.86 1nd4A1 TYR 22 H 0.18 0.43 -0.26 -0.55 8.29 8.10 1nd4A1 TYR 22 HA -0.04 0.17 0.68 -0.75 4.56 4.62 1nd4A1 TYR 22 HB2 0.01 0.20 0.00 -0.04 3.06 3.23 1nd4A1 TYR 22 HB3 -0.14 -0.07 -0.20 -0.04 2.98 2.52 1nd4A1 TYR 22 HD2 -0.09 -0.02 -0.39 -0.04 7.15 6.61 1nd4A1 TYR 22 HE2 -0.08 0.14 -0.09 -0.04 6.85 6.77 1nd4A1 ASP 23 H 0.10 0.73 0.38 -0.55 8.40 9.06 1nd4A1 ASP 23 HA 0.20 0.07 0.76 -0.75 4.63 4.91 1nd4A1 ASP 23 HB2 0.06 0.02 0.21 -0.04 2.71 2.96 1nd4A1 ASP 23 HB3 0.09 0.01 0.03 -0.04 2.70 2.79 1nd4A1 TRP 24 H 0.43 0.16 0.17 -0.55 7.97 8.18 1nd4A1 TRP 24 HA 0.04 0.21 0.83 -0.75 4.62 4.94 1nd4A1 TRP 24 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.23 1nd4A1 TRP 24 HB3 -0.05 -0.05 -0.10 -0.04 3.23 2.99 1nd4A1 TRP 24 HD1 0.01 0.09 -0.27 -0.04 7.22 7.01 1nd4A1 TRP 24 HE1 0.00 0.09 -0.12 -0.04 10.20 10.13 1nd4A1 TRP 24 HE3 -0.95 -0.03 -0.14 -0.04 7.59 6.43 1nd4A1 TRP 24 HZ2 0.04 0.02 -0.14 -0.04 7.44 7.31 1nd4A1 TRP 24 HZ3 -0.05 -0.01 -0.13 -0.04 7.13 6.89 1nd4A1 TRP 24 HH2 0.18 -0.04 -0.11 -0.04 7.19 7.18 1nd4A1 ALA 25 H 0.25 0.35 0.16 -0.55 8.40 8.62 1nd4A1 ALA 25 HA 0.23 0.11 0.87 -0.75 4.34 4.80 1nd4A1 ALA 25 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 1nd4A1 GLN 26 H 0.26 0.15 0.12 -0.55 8.47 8.46 1nd4A1 GLN 26 HA -0.18 0.10 0.66 -0.75 4.36 4.19 1nd4A1 GLN 26 HB2 0.11 -0.01 0.09 -0.04 2.15 2.30 1nd4A1 GLN 26 HB3 0.05 0.02 0.16 -0.04 2.02 2.21 1nd4A1 GLN 26 HG2 -0.13 0.11 -0.14 -0.04 2.40 2.20 1nd4A1 GLN 26 HG3 -0.52 -0.07 0.05 -0.04 2.39 1.81 1nd4A1 GLN 26 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 1nd4A1 GLN 26 HE22 0.11 -0.01 0.01 -0.04 7.69 7.76 1nd4A1 GLN 27 H -0.11 0.80 0.53 -0.55 8.47 9.15 1nd4A1 GLN 27 HA 0.02 0.16 0.77 -0.75 4.36 4.55 1nd4A1 GLN 27 HB2 0.04 -0.05 0.01 -0.04 2.15 2.12 1nd4A1 GLN 27 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 1nd4A1 GLN 27 HG2 0.07 0.03 0.03 -0.04 2.40 2.49 1nd4A1 GLN 27 HG3 0.20 -0.04 -0.09 -0.04 2.39 2.42 1nd4A1 GLN 27 HE21 0.04 -0.04 -0.10 -0.04 6.97 6.83 1nd4A1 GLN 27 HE22 0.06 0.33 -0.25 -0.04 7.69 7.78 1nd4A1 THR 28 H -0.12 0.02 0.11 -0.55 8.28 7.73 1nd4A1 THR 28 HA -0.03 0.22 0.83 -0.75 4.39 4.65 1nd4A1 THR 28 HB -0.05 -0.02 0.19 -0.04 4.32 4.40 1nd4A1 THR 28 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 1nd4A1 ILE 29 H -0.03 0.13 0.16 -0.55 8.25 7.96 1nd4A1 ILE 29 HA -0.01 0.13 0.60 -0.75 4.18 4.15 1nd4A1 ILE 29 HB -0.01 0.05 0.11 -0.04 1.89 2.00 1nd4A1 ILE 29 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.44 1nd4A1 ILE 29 HG13 -0.00 -0.09 -0.29 -0.04 1.21 0.78 1nd4A1 ILE 29 HG23 -0.01 -0.03 0.18 -0.04 0.93 1.02 1nd4A1 ILE 29 HD13 0.00 0.01 -0.00 -0.04 0.88 0.84 1nd4A1 GLY 30 H -0.00 0.20 0.14 -0.55 8.43 8.22 1nd4A1 GLY 30 HA2 -0.01 0.11 0.33 -0.51 4.01 3.93 1nd4A1 GLY 30 HA3 0.02 0.03 0.40 -0.51 4.01 3.94 1nd4A1 CYS 31 H -0.01 0.35 0.09 -0.55 8.50 8.39 1nd4A1 CYS 31 HA 0.01 0.18 0.80 -0.75 4.58 4.81 1nd4A1 CYS 31 HB2 -0.00 -0.06 -0.08 -0.04 2.97 2.79 1nd4A1 CYS 31 HB3 -0.00 -0.01 -0.04 -0.04 2.97 2.88 1nd4A1 SER 32 H -0.01 0.12 0.26 -0.55 8.46 8.28 1nd4A1 SER 32 HA -0.01 0.12 0.72 -0.75 4.49 4.57 1nd4A1 SER 32 HB2 -0.02 0.14 0.22 -0.04 3.95 4.25 1nd4A1 SER 32 HB3 -0.02 -0.11 0.17 -0.04 3.93 3.93 1nd4A1 ASP 33 H -0.01 0.12 0.21 -0.55 8.40 8.16 1nd4A1 ASP 33 HA -0.01 0.11 0.37 -0.75 4.63 4.35 1nd4A1 ASP 33 HB2 -0.01 0.04 0.18 -0.04 2.71 2.87 1nd4A1 ASP 33 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.75 1nd4A1 ALA 34 H -0.03 -0.03 -0.22 -0.55 8.40 7.57 1nd4A1 ALA 34 HA -0.07 0.28 0.94 -0.75 4.34 4.74 1nd4A1 ALA 34 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.41 1nd4A1 ALA 35 H -0.06 0.55 0.38 -0.55 8.40 8.71 1nd4A1 ALA 35 HA -0.13 0.07 0.70 -0.75 4.34 4.23 1nd4A1 ALA 35 HB3 -0.21 0.03 -0.14 -0.04 1.41 1.05 1nd4A1 VAL 36 H -0.29 0.12 0.21 -0.55 8.24 7.73 1nd4A1 VAL 36 HA 0.03 0.36 1.12 -0.75 4.13 4.90 1nd4A1 VAL 36 HB -0.03 -0.10 0.11 -0.04 2.12 2.05 1nd4A1 VAL 36 HG13 0.14 0.01 -0.14 -0.04 0.97 0.94 1nd4A1 VAL 36 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 1nd4A1 PHE 37 H 0.29 0.77 0.40 -0.55 8.34 9.25 1nd4A1 PHE 37 HA 0.10 0.23 1.15 -0.75 4.62 5.36 1nd4A1 PHE 37 HB2 0.07 -0.03 0.02 -0.04 3.15 3.17 1nd4A1 PHE 37 HB3 0.18 -0.03 -0.14 -0.04 3.06 3.03 1nd4A1 PHE 37 HD2 0.33 0.03 -0.26 -0.04 7.28 7.34 1nd4A1 PHE 37 HE2 0.20 0.03 -0.16 -0.04 7.38 7.41 1nd4A1 PHE 37 HZ 0.16 0.06 -0.14 -0.04 7.32 7.37 1nd4A1 ARG 38 H 0.07 0.72 0.34 -0.55 8.46 9.04 1nd4A1 ARG 38 HA -0.82 0.20 1.00 -0.75 4.34 3.97 1nd4A1 ARG 38 HB2 -0.14 -0.04 0.07 -0.04 1.90 1.74 1nd4A1 ARG 38 HB3 -0.10 0.01 0.20 -0.04 1.80 1.87 1nd4A1 ARG 38 HG2 -0.28 -0.01 -0.19 -0.04 1.67 1.16 1nd4A1 ARG 38 HG3 -1.00 0.08 0.05 -0.04 1.67 0.76 1nd4A1 ARG 38 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.21 1nd4A1 ARG 38 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1nd4A1 LEU 39 H -0.54 0.81 0.32 -0.55 8.37 8.41 1nd4A1 LEU 39 HA -0.21 0.42 1.05 -0.75 4.35 4.86 1nd4A1 LEU 39 HB2 -0.62 -0.07 0.01 -0.04 1.64 0.92 1nd4A1 LEU 39 HB3 -0.54 0.04 -0.10 -0.04 1.64 1.00 1nd4A1 LEU 39 HG -0.69 -0.03 -0.33 -0.04 1.64 0.55 1nd4A1 LEU 39 HD13 -1.27 0.01 -0.19 -0.04 0.93 -0.56 1nd4A1 LEU 39 HD23 -1.06 -0.06 -0.44 -0.04 0.89 -0.71 1nd4A1 SER 40 H 0.06 0.56 0.37 -0.55 8.46 8.89 1nd4A1 SER 40 HA 0.13 0.22 0.86 -0.75 4.49 4.94 1nd4A1 SER 40 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 1nd4A1 SER 40 HB3 -0.05 0.03 -0.19 -0.04 3.93 3.68 1nd4A1 ALA 41 H -0.07 0.38 0.13 -0.55 8.40 8.29 1nd4A1 ALA 41 HA -0.14 0.04 0.58 -0.75 4.34 4.06 1nd4A1 ALA 41 HB3 -0.54 0.05 -0.08 -0.04 1.41 0.80 1nd4A1 GLN 42 H -0.10 0.14 0.12 -0.55 8.47 8.09 1nd4A1 GLN 42 HA -0.05 -0.03 0.42 -0.75 4.36 3.94 1nd4A1 GLN 42 HB2 -0.05 -0.00 0.14 -0.04 2.15 2.20 1nd4A1 GLN 42 HB3 -0.06 0.03 0.15 -0.04 2.02 2.10 1nd4A1 GLN 42 HG2 -0.03 -0.00 -0.00 -0.04 2.40 2.32 1nd4A1 GLN 42 HG3 -0.04 0.05 -0.23 -0.04 2.39 2.13 1nd4A1 GLN 42 HE21 -0.02 -0.00 0.03 -0.04 6.97 6.93 1nd4A1 GLN 42 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.63 1nd4A1 GLY 43 H -0.04 0.09 0.22 -0.55 8.43 8.15 1nd4A1 GLY 43 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.80 1nd4A1 GLY 43 HA3 -0.04 0.04 0.41 -0.51 4.01 3.91 1nd4A1 ARG 44 H -0.06 0.38 -0.19 -0.55 8.46 8.04 1nd4A1 ARG 44 HA -0.02 0.17 0.89 -0.75 4.34 4.63 1nd4A1 ARG 44 HB2 -0.22 -0.00 -0.12 -0.04 1.90 1.51 1nd4A1 ARG 44 HB3 -0.05 0.03 0.02 -0.04 1.80 1.75 1nd4A1 ARG 44 HG2 -0.07 0.01 -0.19 -0.04 1.67 1.39 1nd4A1 ARG 44 HG3 -0.12 0.18 -0.46 -0.04 1.67 1.23 1nd4A1 ARG 44 HD2 -0.13 -0.05 -0.10 -0.04 3.22 2.90 1nd4A1 ARG 44 HD3 -0.36 -0.05 -0.17 -0.04 3.22 2.61 1nd4A1 PRO 45 HA 0.03 -0.03 0.45 -0.51 4.44 4.39 1nd4A1 PRO 45 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 1nd4A1 PRO 45 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1nd4A1 PRO 45 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1nd4A1 PRO 45 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 1nd4A1 PRO 45 HD2 0.09 0.12 0.15 -0.04 3.68 4.01 1nd4A1 PRO 45 HD3 0.02 0.14 0.21 -0.04 3.65 3.99 1nd4A1 VAL 46 H 0.02 0.04 0.23 -0.55 8.24 7.98 1nd4A1 VAL 46 HA 0.01 0.21 0.76 -0.75 4.13 4.36 1nd4A1 VAL 46 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 1nd4A1 VAL 46 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.74 1nd4A1 VAL 46 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.97 1nd4A1 LEU 47 H -0.27 0.63 0.38 -0.55 8.37 8.56 1nd4A1 LEU 47 HA -0.09 0.21 0.94 -0.75 4.35 4.65 1nd4A1 LEU 47 HB2 -0.61 -0.07 -0.02 -0.04 1.64 0.90 1nd4A1 LEU 47 HB3 -0.38 -0.00 0.08 -0.04 1.64 1.29 1nd4A1 LEU 47 HG -0.40 0.12 -0.39 -0.04 1.64 0.93 1nd4A1 LEU 47 HD13 -0.75 -0.01 -0.13 -0.04 0.93 -0.01 1nd4A1 LEU 47 HD23 -0.16 0.03 -0.15 -0.04 0.89 0.57 1nd4A1 PHE 48 H -0.00 0.63 0.37 -0.55 8.34 8.78 1nd4A1 PHE 48 HA -0.11 0.28 1.14 -0.75 4.62 5.17 1nd4A1 PHE 48 HB2 -0.05 0.03 0.04 -0.04 3.15 3.12 1nd4A1 PHE 48 HB3 -0.02 -0.05 0.00 -0.04 3.06 2.96 1nd4A1 PHE 48 HD2 -0.03 0.01 -0.27 -0.04 7.28 6.95 1nd4A1 PHE 48 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.18 1nd4A1 PHE 48 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1nd4A1 VAL 49 H 0.12 0.63 0.38 -0.55 8.24 8.82 1nd4A1 VAL 49 HA 0.17 0.41 1.26 -0.75 4.13 5.22 1nd4A1 VAL 49 HB 0.15 -0.08 0.08 -0.04 2.12 2.22 1nd4A1 VAL 49 HG13 0.80 -0.01 -0.22 -0.04 0.97 1.50 1nd4A1 VAL 49 HG23 -0.38 -0.00 -0.21 -0.04 0.95 0.32 1nd4A1 LYS 50 H 0.26 0.66 0.43 -0.55 8.42 9.21 1nd4A1 LYS 50 HA 0.14 0.30 1.18 -0.75 4.32 5.19 1nd4A1 LYS 50 HB2 0.12 -0.05 0.17 -0.04 1.87 2.07 1nd4A1 LYS 50 HB3 0.06 0.03 0.04 -0.04 1.79 1.88 1nd4A1 LYS 50 HG2 0.07 0.05 0.04 -0.04 1.46 1.58 1nd4A1 LYS 50 HG3 0.11 -0.03 -0.15 -0.04 1.46 1.34 1nd4A1 LYS 50 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.63 1nd4A1 LYS 50 HD3 0.03 0.04 -0.02 -0.04 1.68 1.68 1nd4A1 LYS 50 HE2 0.02 0.04 -0.03 -0.04 2.99 2.97 1nd4A1 LYS 50 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 1nd4A1 THR 51 H -0.00 0.57 0.41 -0.55 8.28 8.70 1nd4A1 THR 51 HA -0.25 0.22 0.89 -0.75 4.39 4.49 1nd4A1 THR 51 HB -0.84 -0.05 -0.08 -0.04 4.32 3.31 1nd4A1 THR 51 HG23 -0.14 -0.00 -0.11 -0.04 1.22 0.94 1nd4A1 ASP 52 H -0.33 0.51 0.33 -0.55 8.40 8.36 1nd4A1 ASP 52 HA -0.13 0.23 0.49 -0.75 4.63 4.47 1nd4A1 ASP 52 HB2 -0.07 0.12 -0.16 -0.04 2.71 2.56 1nd4A1 ASP 52 HB3 -0.07 -0.08 -0.11 -0.04 2.70 2.41 1nd4A1 LEU 53 H -0.06 0.13 0.12 -0.55 8.37 8.01 1nd4A1 LEU 53 HA -0.05 0.12 0.58 -0.75 4.35 4.24 1nd4A1 LEU 53 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.67 1nd4A1 LEU 53 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1nd4A1 LEU 53 HG -0.03 -0.04 0.14 -0.04 1.64 1.67 1nd4A1 LEU 53 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 1nd4A1 LEU 53 HD23 -0.01 0.01 0.17 -0.04 0.89 1.02 1nd4A1 SER 54 H -0.01 0.15 -0.09 -0.55 8.46 7.97 1nd4A1 SER 54 HA -0.01 -0.01 0.35 -0.75 4.49 4.07 1nd4A1 SER 54 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1nd4A1 SER 54 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.86 1nd4A1 GLY 55 H 0.01 0.09 0.09 -0.55 8.43 8.07 1nd4A1 GLY 55 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1nd4A1 GLY 55 HA3 -0.00 0.23 0.57 -0.51 4.01 4.30 1nd4A1 ALA 56 H 0.00 0.25 0.14 -0.55 8.40 8.25 1nd4A1 ALA 56 HA 0.02 0.04 0.42 -0.75 4.34 4.06 1nd4A1 ALA 56 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1nd4A1 LEU 57 H 0.00 0.02 -0.68 -0.55 8.37 7.17 1nd4A1 LEU 57 HA 0.02 0.26 0.91 -0.75 4.35 4.79 1nd4A1 LEU 57 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.57 1nd4A1 LEU 57 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1nd4A1 LEU 57 HG -0.01 -0.13 -0.14 -0.04 1.64 1.32 1nd4A1 LEU 57 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.81 1nd4A1 LEU 57 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 1nd4A1 ASN 58 H 0.01 0.37 -0.11 -0.55 8.53 8.25 1nd4A1 ASN 58 HA 0.00 0.22 0.49 -0.75 4.76 4.72 1nd4A1 ASN 58 HB2 -0.02 0.00 0.05 -0.04 2.88 2.88 1nd4A1 ASN 58 HB3 -0.01 0.15 -0.00 -0.04 2.79 2.89 1nd4A1 ASN 58 HD21 -0.01 -0.20 -0.04 -0.04 7.03 6.74 1nd4A1 ASN 58 HD22 -0.02 0.61 -0.14 -0.04 7.74 8.15 1nd4A1 GLU 59 H 0.02 0.12 -0.60 -0.55 8.60 7.60 1nd4A1 GLU 59 HA 0.03 0.00 0.19 -0.75 4.29 3.76 1nd4A1 GLU 59 HB2 0.03 0.17 -0.19 -0.04 2.09 2.06 1nd4A1 GLU 59 HB3 0.02 -0.05 0.07 -0.04 1.99 2.00 1nd4A1 GLU 59 HG2 0.07 0.02 -0.08 -0.04 2.34 2.31 1nd4A1 GLU 59 HG3 0.06 0.20 -0.31 -0.04 2.34 2.25 1nd4A1 LEU 60 H 0.02 0.07 -0.59 -0.55 8.37 7.32 1nd4A1 LEU 60 HA 0.03 0.16 0.47 -0.75 4.35 4.26 1nd4A1 LEU 60 HB2 0.03 -0.09 -0.03 -0.04 1.64 1.50 1nd4A1 LEU 60 HB3 0.06 0.03 -0.15 -0.04 1.64 1.54 1nd4A1 LEU 60 HG -0.00 0.15 -0.17 -0.04 1.64 1.58 1nd4A1 LEU 60 HD13 -0.04 -0.00 -0.24 -0.04 0.93 0.61 1nd4A1 LEU 60 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1nd4A1 GLN 61 H 0.04 0.10 -0.07 -0.55 8.47 7.99 1nd4A1 GLN 61 HA 0.06 0.10 0.37 -0.75 4.36 4.14 1nd4A1 GLN 61 HB2 0.04 0.02 -0.01 -0.04 2.15 2.16 1nd4A1 GLN 61 HB3 0.06 0.08 -0.01 -0.04 2.02 2.10 1nd4A1 GLN 61 HG2 0.04 -0.10 0.00 -0.04 2.40 2.31 1nd4A1 GLN 61 HG3 0.04 0.03 -0.03 -0.04 2.39 2.39 1nd4A1 GLN 61 HE21 0.07 0.03 -0.11 -0.04 6.97 6.92 1nd4A1 GLN 61 HE22 0.05 -0.04 -0.08 -0.04 7.69 7.58 1nd4A1 ASP 62 H 0.02 -0.02 -0.47 -0.55 8.40 7.38 1nd4A1 ASP 62 HA -0.01 0.08 0.34 -0.75 4.63 4.28 1nd4A1 ASP 62 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.72 1nd4A1 ASP 62 HB3 -0.04 0.26 0.03 -0.04 2.70 2.91 1nd4A1 GLU 63 H -0.01 0.40 -0.28 -0.55 8.60 8.17 1nd4A1 GLU 63 HA -0.08 0.10 0.25 -0.75 4.29 3.81 1nd4A1 GLU 63 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 1nd4A1 GLU 63 HB3 0.01 0.13 0.12 -0.04 1.99 2.21 1nd4A1 GLU 63 HG2 0.01 0.07 -0.28 -0.04 2.34 2.10 1nd4A1 GLU 63 HG3 -0.03 -0.08 -0.14 -0.04 2.34 2.05 1nd4A1 ALA 64 H 0.03 0.46 -0.19 -0.55 8.40 8.15 1nd4A1 ALA 64 HA 0.05 0.01 0.34 -0.75 4.34 4.00 1nd4A1 ALA 64 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1nd4A1 ALA 65 H 0.05 0.53 -0.17 -0.55 8.40 8.26 1nd4A1 ALA 65 HA 0.15 0.01 0.37 -0.75 4.34 4.11 1nd4A1 ALA 65 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 1nd4A1 ARG 66 H -0.16 0.57 -0.17 -0.55 8.46 8.16 1nd4A1 ARG 66 HA -0.21 -0.00 0.44 -0.75 4.34 3.82 1nd4A1 ARG 66 HB2 -0.24 0.01 0.12 -0.04 1.90 1.76 1nd4A1 ARG 66 HB3 -0.23 -0.04 -0.00 -0.04 1.80 1.49 1nd4A1 ARG 66 HG2 -1.20 -0.03 -0.06 -0.04 1.67 0.34 1nd4A1 ARG 66 HG3 -1.49 -0.10 -0.02 -0.04 1.67 0.02 1nd4A1 ARG 66 HD2 -0.31 -0.01 -0.24 -0.04 3.22 2.62 1nd4A1 ARG 66 HD3 -0.33 -0.13 -0.14 -0.04 3.22 2.58 1nd4A1 LEU 67 H 0.01 0.96 -0.01 -0.55 8.37 8.78 1nd4A1 LEU 67 HA 0.07 -0.02 0.39 -0.75 4.35 4.03 1nd4A1 LEU 67 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 1nd4A1 LEU 67 HB3 0.04 0.13 -0.01 -0.04 1.64 1.76 1nd4A1 LEU 67 HG 0.00 0.03 -0.02 -0.04 1.64 1.62 1nd4A1 LEU 67 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1nd4A1 LEU 67 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1nd4A1 SER 68 H 0.11 0.62 -0.15 -0.55 8.46 8.49 1nd4A1 SER 68 HA 0.07 -0.02 0.40 -0.75 4.49 4.19 1nd4A1 SER 68 HB2 0.16 0.12 0.15 -0.04 3.95 4.33 1nd4A1 SER 68 HB3 0.11 -0.06 0.03 -0.04 3.93 3.98 1nd4A1 TRP 69 H 0.37 0.44 -0.26 -0.55 7.97 7.97 1nd4A1 TRP 69 HA 0.09 0.03 0.46 -0.75 4.62 4.44 1nd4A1 TRP 69 HB2 0.27 -0.01 0.11 -0.04 3.23 3.55 1nd4A1 TRP 69 HB3 0.31 0.07 0.17 -0.04 3.23 3.74 1nd4A1 TRP 69 HD1 0.02 -0.03 0.05 -0.04 7.22 7.21 1nd4A1 TRP 69 HE1 0.00 0.22 0.06 -0.04 10.20 10.44 1nd4A1 TRP 69 HE3 0.14 0.07 -0.10 -0.04 7.59 7.67 1nd4A1 TRP 69 HZ2 0.03 -0.00 -0.36 -0.04 7.44 7.07 1nd4A1 TRP 69 HZ3 0.06 -0.02 -0.10 -0.04 7.13 7.03 1nd4A1 TRP 69 HH2 0.05 -0.01 -0.13 -0.04 7.19 7.05 1nd4A1 LEU 70 H 0.31 0.74 0.04 -0.55 8.37 8.90 1nd4A1 LEU 70 HA -0.60 -0.03 0.39 -0.75 4.35 3.36 1nd4A1 LEU 70 HB2 0.24 -0.01 0.07 -0.04 1.64 1.91 1nd4A1 LEU 70 HB3 0.08 0.07 0.06 -0.04 1.64 1.82 1nd4A1 LEU 70 HG 0.06 0.16 -0.18 -0.04 1.64 1.64 1nd4A1 LEU 70 HD13 0.07 -0.03 0.01 -0.04 0.93 0.94 1nd4A1 LEU 70 HD23 0.20 -0.03 -0.12 -0.04 0.89 0.91 1nd4A1 ALA 71 H -0.04 0.49 -0.41 -0.55 8.40 7.89 1nd4A1 ALA 71 HA -0.06 0.09 0.35 -0.75 4.34 3.97 1nd4A1 ALA 71 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1nd4A1 THR 72 H -0.25 0.45 -0.27 -0.55 8.28 7.66 1nd4A1 THR 72 HA -0.12 0.02 0.44 -0.75 4.39 3.98 1nd4A1 THR 72 HB -0.13 -0.09 0.14 -0.04 4.32 4.20 1nd4A1 THR 72 HG23 -0.06 0.03 0.10 -0.04 1.22 1.25 1nd4A1 THR 73 H -0.38 0.43 -0.48 -0.55 8.28 7.30 1nd4A1 THR 73 HA -0.22 0.12 0.68 -0.75 4.39 4.22 1nd4A1 THR 73 HB -0.20 -0.07 0.12 -0.04 4.32 4.13 1nd4A1 THR 73 HG23 -1.13 0.03 -0.02 -0.04 1.22 0.06 1nd4A1 GLY 74 H -0.11 0.38 -0.25 -0.55 8.43 7.90 1nd4A1 GLY 74 HA2 -0.04 0.01 0.26 -0.51 4.01 3.73 1nd4A1 GLY 74 HA3 -0.03 0.12 0.69 -0.51 4.01 4.28 1nd4A1 VAL 75 H -0.04 0.12 -0.27 -0.55 8.24 7.50 1nd4A1 VAL 75 HA 0.10 0.12 0.54 -0.75 4.13 4.14 1nd4A1 VAL 75 HB 0.10 0.01 0.04 -0.04 2.12 2.23 1nd4A1 VAL 75 HG13 0.44 0.00 -0.17 -0.04 0.97 1.20 1nd4A1 VAL 75 HG23 0.12 0.00 -0.10 -0.04 0.95 0.93 1nd4A1 PRO 76 HA -0.03 0.05 0.45 -0.51 4.44 4.39 1nd4A1 PRO 76 HB2 -0.21 0.20 0.04 -0.04 2.28 2.27 1nd4A1 PRO 76 HB3 -0.11 0.03 0.09 -0.04 2.02 1.99 1nd4A1 PRO 76 HG2 -0.36 -0.17 -0.06 -0.04 2.03 1.40 1nd4A1 PRO 76 HG3 -0.23 0.07 -0.13 -0.04 2.03 1.70 1nd4A1 PRO 76 HD2 0.17 0.00 0.18 -0.04 3.68 3.99 1nd4A1 PRO 76 HD3 0.02 0.26 0.22 -0.04 3.65 4.11 1nd4A1 CYS 77 H -0.02 0.35 0.25 -0.55 8.50 8.53 1nd4A1 CYS 77 HA 0.03 0.18 0.52 -0.75 4.58 4.56 1nd4A1 CYS 77 HB2 0.09 -0.15 0.13 -0.04 2.97 2.99 1nd4A1 CYS 77 HB3 0.18 0.05 -0.06 -0.04 2.97 3.10 1nd4A1 ALA 78 H 0.01 0.11 0.12 -0.55 8.40 8.09 1nd4A1 ALA 78 HA -0.03 0.12 0.35 -0.75 4.34 4.03 1nd4A1 ALA 78 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 1nd4A1 ALA 79 H -0.01 0.12 0.13 -0.55 8.40 8.09 1nd4A1 ALA 79 HA 0.00 0.14 0.51 -0.75 4.34 4.24 1nd4A1 ALA 79 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1nd4A1 VAL 80 H 0.02 0.20 0.11 -0.55 8.24 8.02 1nd4A1 VAL 80 HA 0.02 0.09 0.69 -0.75 4.13 4.18 1nd4A1 VAL 80 HB 0.05 0.02 0.15 -0.04 2.12 2.29 1nd4A1 VAL 80 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 1nd4A1 VAL 80 HG23 0.05 0.05 0.01 -0.04 0.95 1.02 1nd4A1 LEU 81 H -0.03 0.60 0.39 -0.55 8.37 8.79 1nd4A1 LEU 81 HA -0.03 0.12 0.65 -0.75 4.35 4.34 1nd4A1 LEU 81 HB2 -0.19 0.01 -0.05 -0.04 1.64 1.36 1nd4A1 LEU 81 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.39 1nd4A1 LEU 81 HG -0.07 0.03 -0.16 -0.04 1.64 1.40 1nd4A1 LEU 81 HD13 -0.16 -0.00 -0.21 -0.04 0.93 0.51 1nd4A1 LEU 81 HD23 -0.05 0.00 -0.20 -0.04 0.89 0.60 1nd4A1 ASP 82 H 0.04 0.34 0.25 -0.55 8.40 8.48 1nd4A1 ASP 82 HA 0.15 0.08 0.37 -0.75 4.63 4.48 1nd4A1 ASP 82 HB2 0.08 0.28 -0.22 -0.04 2.71 2.80 1nd4A1 ASP 82 HB3 0.25 -0.09 -0.15 -0.04 2.70 2.67 1nd4A1 VAL 83 H 0.25 0.31 0.19 -0.55 8.24 8.43 1nd4A1 VAL 83 HA 0.36 0.32 1.05 -0.75 4.13 5.11 1nd4A1 VAL 83 HB 0.14 -0.01 0.07 -0.04 2.12 2.28 1nd4A1 VAL 83 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.99 1nd4A1 VAL 83 HG23 0.14 -0.00 -0.17 -0.04 0.95 0.88 1nd4A1 VAL 84 H 0.21 0.66 0.39 -0.55 8.24 8.94 1nd4A1 VAL 84 HA 0.06 0.15 0.80 -0.75 4.13 4.38 1nd4A1 VAL 84 HB -0.09 0.07 -0.21 -0.04 2.12 1.85 1nd4A1 VAL 84 HG13 -0.66 -0.00 -0.10 -0.04 0.97 0.16 1nd4A1 VAL 84 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.67 1nd4A1 THR 85 H 0.03 0.24 0.14 -0.55 8.28 8.13 1nd4A1 THR 85 HA 0.14 0.32 1.06 -0.75 4.39 5.15 1nd4A1 THR 85 HB 0.04 0.02 0.19 -0.04 4.32 4.53 1nd4A1 THR 85 HG23 0.05 -0.03 -0.16 -0.04 1.22 1.03 1nd4A1 GLU 86 H 0.23 0.64 0.17 -0.55 8.60 9.09 1nd4A1 GLU 86 HA -0.00 0.11 1.04 -0.75 4.29 4.68 1nd4A1 GLU 86 HB2 -0.17 -0.09 -0.09 -0.04 2.09 1.70 1nd4A1 GLU 86 HB3 -0.10 0.12 0.08 -0.04 1.99 2.04 1nd4A1 GLU 86 HG2 -0.06 0.11 -0.20 -0.04 2.34 2.15 1nd4A1 GLU 86 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.22 1nd4A1 ALA 87 H 0.02 0.14 0.12 -0.55 8.40 8.13 1nd4A1 ALA 87 HA 0.02 -0.00 0.34 -0.75 4.34 3.95 1nd4A1 ALA 87 HB3 0.03 0.07 0.00 -0.04 1.41 1.48 1nd4A1 GLY 88 H 0.04 0.03 -0.08 -0.55 8.43 7.87 1nd4A1 GLY 88 HA2 0.03 -0.06 0.29 -0.51 4.01 3.76 1nd4A1 GLY 88 HA3 0.03 0.11 0.42 -0.51 4.01 4.06 1nd4A1 ARG 89 H 0.08 0.07 -0.29 -0.55 8.46 7.77 1nd4A1 ARG 89 HA -0.03 -0.06 0.59 -0.75 4.34 4.09 1nd4A1 ARG 89 HB2 0.06 0.19 -0.17 -0.04 1.90 1.94 1nd4A1 ARG 89 HB3 0.27 0.17 -0.10 -0.04 1.80 2.10 1nd4A1 ARG 89 HG2 -0.62 0.02 -0.27 -0.04 1.67 0.75 1nd4A1 ARG 89 HG3 -0.25 -0.05 -0.17 -0.04 1.67 1.16 1nd4A1 ARG 89 HD2 0.30 0.06 -0.11 -0.04 3.22 3.43 1nd4A1 ARG 89 HD3 -0.37 -0.03 -0.15 -0.04 3.22 2.63 1nd4A1 ASP 90 H -0.12 0.60 0.25 -0.55 8.40 8.58 1nd4A1 ASP 90 HA 0.10 0.19 1.05 -0.75 4.63 5.21 1nd4A1 ASP 90 HB2 -0.04 0.05 0.06 -0.04 2.71 2.73 1nd4A1 ASP 90 HB3 0.04 0.00 -0.00 -0.04 2.70 2.70 1nd4A1 TRP 91 H 0.25 0.69 0.47 -0.55 7.97 8.84 1nd4A1 TRP 91 HA 0.15 0.29 1.10 -0.75 4.62 5.41 1nd4A1 TRP 91 HB2 -0.45 -0.10 0.11 -0.04 3.23 2.74 1nd4A1 TRP 91 HB3 -0.04 0.02 -0.02 -0.04 3.23 3.14 1nd4A1 TRP 91 HD1 -0.13 0.00 -0.16 -0.04 7.22 6.89 1nd4A1 TRP 91 HE1 -0.06 0.13 -0.16 -0.04 10.20 10.07 1nd4A1 TRP 91 HE3 0.39 -0.01 -0.11 -0.04 7.59 7.81 1nd4A1 TRP 91 HZ2 -0.01 0.08 -0.28 -0.04 7.44 7.18 1nd4A1 TRP 91 HZ3 0.28 -0.02 -0.15 -0.04 7.13 7.20 1nd4A1 TRP 91 HH2 -0.00 0.01 -0.24 -0.04 7.19 6.92 1nd4A1 LEU 92 H 0.41 0.78 0.41 -0.55 8.37 9.42 1nd4A1 LEU 92 HA 0.40 0.21 1.12 -0.75 4.35 5.33 1nd4A1 LEU 92 HB2 0.17 -0.07 -0.04 -0.04 1.64 1.65 1nd4A1 LEU 92 HB3 0.18 -0.03 0.22 -0.04 1.64 1.96 1nd4A1 LEU 92 HG 0.12 0.01 -0.25 -0.04 1.64 1.48 1nd4A1 LEU 92 HD13 0.13 0.03 0.03 -0.04 0.93 1.08 1nd4A1 LEU 92 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1nd4A1 LEU 93 H 0.23 0.69 0.37 -0.55 8.37 9.11 1nd4A1 LEU 93 HA -0.15 0.28 1.01 -0.75 4.35 4.74 1nd4A1 LEU 93 HB2 -1.02 -0.03 0.03 -0.04 1.64 0.58 1nd4A1 LEU 93 HB3 -0.40 -0.14 0.11 -0.04 1.64 1.16 1nd4A1 LEU 93 HG -1.60 -0.03 -0.09 -0.04 1.64 -0.12 1nd4A1 LEU 93 HD13 -0.79 -0.00 -0.14 -0.04 0.93 -0.04 1nd4A1 LEU 93 HD23 -0.45 0.06 -0.03 -0.04 0.89 0.43 1nd4A1 LEU 94 H -0.04 0.73 0.44 -0.55 8.37 8.96 1nd4A1 LEU 94 HA -0.02 0.21 1.18 -0.75 4.35 4.97 1nd4A1 LEU 94 HB2 0.06 -0.03 0.05 -0.04 1.64 1.67 1nd4A1 LEU 94 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 1nd4A1 LEU 94 HG 0.06 -0.06 -0.39 -0.04 1.64 1.20 1nd4A1 LEU 94 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1nd4A1 LEU 94 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 1nd4A1 GLY 95 H -0.01 0.49 0.29 -0.55 8.43 8.66 1nd4A1 GLY 95 HA2 -0.02 0.16 0.67 -0.51 4.01 4.31 1nd4A1 GLY 95 HA3 -0.01 0.00 0.42 -0.51 4.01 3.90 1nd4A1 GLU 96 H 0.03 0.15 0.21 -0.55 8.60 8.45 1nd4A1 GLU 96 HA 0.13 0.09 0.56 -0.75 4.29 4.32 1nd4A1 GLU 96 HB2 0.14 0.13 0.02 -0.04 2.09 2.34 1nd4A1 GLU 96 HB3 0.05 -0.05 0.08 -0.04 1.99 2.02 1nd4A1 GLU 96 HG2 0.06 0.12 -0.48 -0.04 2.34 2.00 1nd4A1 GLU 96 HG3 0.27 -0.01 -0.08 -0.04 2.34 2.48 1nd4A1 VAL 97 H -0.08 0.15 0.01 -0.55 8.24 7.78 1nd4A1 VAL 97 HA -0.07 0.23 0.70 -0.75 4.13 4.24 1nd4A1 VAL 97 HB -0.13 -0.07 -0.06 -0.04 2.12 1.82 1nd4A1 VAL 97 HG13 -0.16 0.06 -0.40 -0.04 0.97 0.43 1nd4A1 VAL 97 HG23 -0.08 0.04 -0.32 -0.04 0.95 0.54 1nd4A1 PRO 98 HA -0.03 -0.02 0.38 -0.51 4.44 4.26 1nd4A1 PRO 98 HB2 -0.08 0.02 -0.06 -0.04 2.28 2.11 1nd4A1 PRO 98 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.93 1nd4A1 PRO 98 HG2 -0.07 0.06 0.04 -0.04 2.03 2.02 1nd4A1 PRO 98 HG3 -0.04 0.01 0.01 -0.04 2.03 1.97 1nd4A1 PRO 98 HD2 -0.12 0.23 0.09 -0.04 3.68 3.84 1nd4A1 PRO 98 HD3 -0.07 0.25 0.14 -0.04 3.65 3.93 1nd4A1 GLY 99 H -0.03 0.05 0.13 -0.55 8.43 8.04 1nd4A1 GLY 99 HA2 -0.04 -0.09 0.36 -0.51 4.01 3.73 1nd4A1 GLY 99 HA3 -0.06 0.26 0.61 -0.51 4.01 4.31 1nd4A1 GLN 100 H -0.04 0.51 0.35 -0.55 8.47 8.74 1nd4A1 GLN 100 HA -0.02 0.18 0.85 -0.75 4.36 4.62 1nd4A1 GLN 100 HB2 -0.04 -0.05 0.05 -0.04 2.15 2.07 1nd4A1 GLN 100 HB3 -0.03 0.02 0.03 -0.04 2.02 2.01 1nd4A1 GLN 100 HG2 -0.03 0.08 -0.04 -0.04 2.40 2.37 1nd4A1 GLN 100 HG3 -0.04 -0.07 -0.18 -0.04 2.39 2.06 1nd4A1 GLN 100 HE21 -0.14 0.03 -0.07 -0.04 6.97 6.75 1nd4A1 GLN 100 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.58 1nd4A1 ASP 101 H -0.02 0.10 0.15 -0.55 8.40 8.08 1nd4A1 ASP 101 HA -0.03 0.32 0.59 -0.75 4.63 4.76 1nd4A1 ASP 101 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 1nd4A1 ASP 101 HB3 -0.02 0.09 0.11 -0.04 2.70 2.84 1nd4A1 LEU 102 H -0.01 0.77 0.33 -0.55 8.37 8.92 1nd4A1 LEU 102 HA -0.02 -0.00 0.26 -0.75 4.35 3.84 1nd4A1 LEU 102 HB2 -0.01 0.27 0.23 -0.04 1.64 2.09 1nd4A1 LEU 102 HB3 -0.03 -0.08 -0.11 -0.04 1.64 1.38 1nd4A1 LEU 102 HG 0.01 0.03 -0.16 -0.04 1.64 1.48 1nd4A1 LEU 102 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1nd4A1 LEU 102 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1nd4A1 LEU 103 H -0.02 0.06 -0.47 -0.55 8.37 7.40 1nd4A1 LEU 103 HA -0.03 0.10 0.38 -0.75 4.35 4.05 1nd4A1 LEU 103 HB2 -0.02 -0.12 -0.04 -0.04 1.64 1.41 1nd4A1 LEU 103 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1nd4A1 LEU 103 HG -0.00 0.09 -0.26 -0.04 1.64 1.42 1nd4A1 LEU 103 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 1nd4A1 LEU 103 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1nd4A1 SER 104 H 0.00 0.01 -0.20 -0.55 8.46 7.72 1nd4A1 SER 104 HA 0.04 0.11 0.44 -0.75 4.49 4.32 1nd4A1 SER 104 HB2 0.01 -0.03 0.08 -0.04 3.95 3.96 1nd4A1 SER 104 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1nd4A1 SER 105 H 0.01 0.35 -0.23 -0.55 8.46 8.03 1nd4A1 SER 105 HA -0.02 -0.05 0.32 -0.75 4.49 3.99 1nd4A1 SER 105 HB2 -0.01 -0.15 0.01 -0.04 3.95 3.76 1nd4A1 SER 105 HB3 -0.02 0.07 -0.06 -0.04 3.93 3.88 1nd4A1 HIS 106 H 0.05 0.04 0.12 -0.55 8.41 8.07 1nd4A1 HIS 106 HA -0.03 0.29 0.68 -0.75 4.63 4.81 1nd4A1 HIS 106 HB2 -0.02 -0.08 0.09 -0.04 3.26 3.21 1nd4A1 HIS 106 HB3 -0.02 -0.02 0.18 -0.04 3.20 3.29 1nd4A1 HIS 106 HD2 -0.02 0.36 -0.27 -0.04 6.97 7.00 1nd4A1 HIS 106 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 1nd4A1 LEU 107 H 0.02 0.01 -0.53 -0.55 8.37 7.33 1nd4A1 LEU 107 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1nd4A1 LEU 107 HB2 -0.04 0.08 -0.09 -0.04 1.64 1.56 1nd4A1 LEU 107 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1nd4A1 LEU 107 HG -0.01 -0.07 -0.06 -0.04 1.64 1.46 1nd4A1 LEU 107 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1nd4A1 LEU 107 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1nd4A1 ALA 108 H -0.05 0.03 0.15 -0.55 8.40 7.98 1nd4A1 ALA 108 HA -0.11 0.24 0.48 -0.75 4.34 4.20 1nd4A1 ALA 108 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.41 1nd4A1 PRO 109 HA -0.51 0.12 0.40 -0.51 4.44 3.93 1nd4A1 PRO 109 HB2 -1.87 -0.05 0.11 -0.04 2.28 0.43 1nd4A1 PRO 109 HB3 -1.76 0.06 0.09 -0.04 2.02 0.37 1nd4A1 PRO 109 HG2 -0.29 0.07 0.12 -0.04 2.03 1.89 1nd4A1 PRO 109 HG3 -0.37 0.16 0.13 -0.04 2.03 1.91 1nd4A1 PRO 109 HD2 -0.23 0.05 0.22 -0.04 3.68 3.68 1nd4A1 PRO 109 HD3 -0.18 0.24 0.25 -0.04 3.65 3.92 1nd4A1 ALA 110 H -0.55 0.16 -0.11 -0.55 8.40 7.36 1nd4A1 ALA 110 HA -0.14 0.06 0.32 -0.75 4.34 3.83 1nd4A1 ALA 110 HB3 0.08 0.02 0.02 -0.04 1.41 1.50 1nd4A1 GLU 111 H -0.14 0.16 -0.43 -0.55 8.60 7.64 1nd4A1 GLU 111 HA -0.02 0.11 0.50 -0.75 4.29 4.12 1nd4A1 GLU 111 HB2 -0.07 0.11 0.08 -0.04 2.09 2.16 1nd4A1 GLU 111 HB3 -0.03 0.02 -0.06 -0.04 1.99 1.88 1nd4A1 GLU 111 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 1nd4A1 GLU 111 HG3 -0.01 0.08 0.02 -0.04 2.34 2.39 1nd4A1 LYS 112 H -0.15 0.47 -0.12 -0.55 8.42 8.07 1nd4A1 LYS 112 HA -0.04 0.01 0.34 -0.75 4.32 3.88 1nd4A1 LYS 112 HB2 -0.18 0.05 0.12 -0.04 1.87 1.81 1nd4A1 LYS 112 HB3 -0.09 -0.05 -0.06 -0.04 1.79 1.55 1nd4A1 LYS 112 HG2 -0.06 -0.10 -0.10 -0.04 1.46 1.16 1nd4A1 LYS 112 HG3 -0.12 0.15 -0.29 -0.04 1.46 1.15 1nd4A1 LYS 112 HD2 -0.13 -0.07 -0.11 -0.04 1.69 1.34 1nd4A1 LYS 112 HD3 -0.07 -0.05 -0.09 -0.04 1.68 1.43 1nd4A1 LYS 112 HE2 -0.03 -0.17 -0.08 -0.04 2.99 2.66 1nd4A1 LYS 112 HE3 -0.06 0.26 -0.14 -0.04 2.99 3.01 1nd4A1 VAL 113 H -0.10 0.65 -0.04 -0.55 8.24 8.20 1nd4A1 VAL 113 HA 0.12 0.01 0.36 -0.75 4.13 3.86 1nd4A1 VAL 113 HB 0.32 -0.05 -0.01 -0.04 2.12 2.34 1nd4A1 VAL 113 HG13 0.14 0.03 -0.02 -0.04 0.97 1.07 1nd4A1 VAL 113 HG23 0.20 0.04 -0.10 -0.04 0.95 1.05 1nd4A1 SER 114 H 0.03 0.33 -0.50 -0.55 8.46 7.78 1nd4A1 SER 114 HA 0.06 0.05 0.46 -0.75 4.49 4.31 1nd4A1 SER 114 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 1nd4A1 SER 114 HB3 0.02 0.11 0.18 -0.04 3.93 4.19 1nd4A1 ILE 115 H 0.02 0.58 -0.09 -0.55 8.25 8.21 1nd4A1 ILE 115 HA 0.02 0.03 0.50 -0.75 4.18 3.97 1nd4A1 ILE 115 HB 0.01 0.11 0.11 -0.04 1.89 2.08 1nd4A1 ILE 115 HG12 0.03 -0.04 -0.04 -0.04 1.49 1.39 1nd4A1 ILE 115 HG13 0.01 0.10 0.07 -0.04 1.21 1.35 1nd4A1 ILE 115 HG23 0.07 -0.05 -0.16 -0.04 0.93 0.75 1nd4A1 ILE 115 HD13 -0.00 -0.03 -0.26 -0.04 0.88 0.54 1nd4A1 MET 116 H 0.06 0.63 -0.12 -0.55 8.47 8.49 1nd4A1 MET 116 HA 0.01 0.00 0.36 -0.75 4.52 4.14 1nd4A1 MET 116 HB2 0.00 0.11 0.05 -0.04 2.15 2.27 1nd4A1 MET 116 HB3 0.21 0.08 0.05 -0.04 2.03 2.33 1nd4A1 MET 116 HG2 -0.35 -0.02 -0.09 -0.04 2.63 2.12 1nd4A1 MET 116 HG3 -0.07 -0.04 -0.12 -0.04 2.56 2.29 1nd4A1 MET 116 HE3 -0.14 -0.01 -0.32 -0.04 2.10 1.58 1nd4A1 ALA 117 H 0.20 0.55 -0.26 -0.55 8.40 8.34 1nd4A1 ALA 117 HA 0.15 -0.05 0.39 -0.75 4.34 4.08 1nd4A1 ALA 117 HB3 -0.04 0.06 -0.03 -0.04 1.41 1.35 1nd4A1 ASP 118 H 0.01 0.50 -0.24 -0.55 8.40 8.11 1nd4A1 ASP 118 HA -0.05 0.04 0.41 -0.75 4.63 4.27 1nd4A1 ASP 118 HB2 -0.06 0.09 0.23 -0.04 2.71 2.93 1nd4A1 ASP 118 HB3 -0.06 -0.05 0.03 -0.04 2.70 2.58 1nd4A1 ALA 119 H -0.20 0.58 -0.14 -0.55 8.40 8.09 1nd4A1 ALA 119 HA -0.78 0.03 0.42 -0.75 4.34 3.26 1nd4A1 ALA 119 HB3 -0.61 0.01 0.09 -0.04 1.41 0.85 1nd4A1 MET 120 H -0.01 0.58 -0.07 -0.55 8.47 8.42 1nd4A1 MET 120 HA -0.22 -0.05 0.41 -0.75 4.52 3.90 1nd4A1 MET 120 HB2 0.13 0.13 0.15 -0.04 2.15 2.52 1nd4A1 MET 120 HB3 -0.28 -0.08 -0.00 -0.04 2.03 1.62 1nd4A1 MET 120 HG2 0.07 0.25 0.08 -0.04 2.63 2.98 1nd4A1 MET 120 HG3 0.19 -0.07 -0.06 -0.04 2.56 2.58 1nd4A1 MET 120 HE3 0.02 0.00 -0.11 -0.04 2.10 1.97 1nd4A1 ARG 121 H 0.04 0.68 -0.05 -0.55 8.46 8.57 1nd4A1 ARG 121 HA -0.00 -0.01 0.38 -0.75 4.34 3.96 1nd4A1 ARG 121 HB2 -0.06 0.06 0.16 -0.04 1.90 2.02 1nd4A1 ARG 121 HB3 -0.09 -0.05 0.00 -0.04 1.80 1.62 1nd4A1 ARG 121 HG2 -0.50 -0.00 0.15 -0.04 1.67 1.28 1nd4A1 ARG 121 HG3 -0.11 0.12 0.15 -0.04 1.67 1.80 1nd4A1 ARG 121 HD2 -0.19 -0.08 0.05 -0.04 3.22 2.95 1nd4A1 ARG 121 HD3 -0.22 0.18 0.09 -0.04 3.22 3.23 1nd4A1 ARG 122 H -0.04 0.52 -0.20 -0.55 8.46 8.18 1nd4A1 ARG 122 HA 0.02 0.01 0.40 -0.75 4.34 4.01 1nd4A1 ARG 122 HB2 -0.03 0.05 0.15 -0.04 1.90 2.02 1nd4A1 ARG 122 HB3 -0.04 0.08 0.18 -0.04 1.80 1.98 1nd4A1 ARG 122 HG2 0.09 -0.02 -0.21 -0.04 1.67 1.48 1nd4A1 ARG 122 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1nd4A1 ARG 122 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.19 1nd4A1 ARG 122 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.21 1nd4A1 LEU 123 H 0.07 0.55 -0.02 -0.55 8.37 8.42 1nd4A1 LEU 123 HA 0.17 0.01 0.44 -0.75 4.35 4.22 1nd4A1 LEU 123 HB2 0.19 0.02 0.11 -0.04 1.64 1.91 1nd4A1 LEU 123 HB3 0.04 0.04 0.16 -0.04 1.64 1.83 1nd4A1 LEU 123 HG 0.16 0.20 -0.25 -0.04 1.64 1.72 1nd4A1 LEU 123 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 1nd4A1 LEU 123 HD23 -0.29 -0.05 -0.15 -0.04 0.89 0.36 1nd4A1 HIS 124 H 0.11 0.65 -0.09 -0.55 8.41 8.52 1nd4A1 HIS 124 HA 0.07 0.02 0.50 -0.75 4.63 4.46 1nd4A1 HIS 124 HB2 0.13 0.14 0.13 -0.04 3.26 3.62 1nd4A1 HIS 124 HB3 0.10 -0.12 0.16 -0.04 3.20 3.30 1nd4A1 HIS 124 HD2 0.05 0.17 -0.07 -0.04 6.97 7.07 1nd4A1 HIS 124 HE1 -0.12 -0.13 0.09 -0.04 7.75 7.55 1nd4A1 THR 125 H 0.12 0.32 -0.73 -0.55 8.28 7.44 1nd4A1 THR 125 HA 0.07 0.06 0.79 -0.75 4.39 4.55 1nd4A1 THR 125 HB 0.05 0.18 0.14 -0.04 4.32 4.66 1nd4A1 THR 125 HG23 0.03 -0.05 0.02 -0.04 1.22 1.17 1nd4A1 LEU 126 H 0.12 0.34 -0.03 -0.55 8.37 8.25 1nd4A1 LEU 126 HA 0.09 0.01 0.43 -0.75 4.35 4.12 1nd4A1 LEU 126 HB2 0.20 0.01 0.06 -0.04 1.64 1.86 1nd4A1 LEU 126 HB3 0.20 -0.04 0.01 -0.04 1.64 1.77 1nd4A1 LEU 126 HG 0.13 0.14 0.19 -0.04 1.64 2.06 1nd4A1 LEU 126 HD13 0.16 -0.03 0.01 -0.04 0.93 1.03 1nd4A1 LEU 126 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1nd4A1 ASP 127 H 0.10 0.11 0.17 -0.55 8.40 8.24 1nd4A1 ASP 127 HA 0.06 0.18 0.56 -0.75 4.63 4.68 1nd4A1 ASP 127 HB2 0.06 0.09 0.18 -0.04 2.71 2.99 1nd4A1 ASP 127 HB3 0.09 -0.03 0.21 -0.04 2.70 2.94 1nd4A1 PRO 128 HA 0.04 0.06 0.32 -0.51 4.44 4.34 1nd4A1 PRO 128 HB2 -0.01 -0.02 -0.12 -0.04 2.28 2.10 1nd4A1 PRO 128 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.89 1nd4A1 PRO 128 HG2 0.02 -0.06 0.05 -0.04 2.03 1.99 1nd4A1 PRO 128 HG3 0.01 0.21 0.11 -0.04 2.03 2.33 1nd4A1 PRO 128 HD2 0.04 0.02 0.30 -0.04 3.68 4.00 1nd4A1 PRO 128 HD3 0.05 0.40 0.32 -0.04 3.65 4.37 1nd4A1 ALA 129 H 0.03 0.10 -0.35 -0.55 8.40 7.63 1nd4A1 ALA 129 HA -0.01 0.09 0.39 -0.75 4.34 4.06 1nd4A1 ALA 129 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1nd4A1 THR 130 H 0.10 0.38 -0.38 -0.55 8.28 7.82 1nd4A1 THR 130 HA 0.10 0.09 0.49 -0.75 4.39 4.32 1nd4A1 THR 130 HB 0.30 -0.01 0.10 -0.04 4.32 4.67 1nd4A1 THR 130 HG23 0.11 -0.04 0.01 -0.04 1.22 1.26 1nd4A1 CYS 131 H -0.06 0.33 -0.54 -0.55 8.50 7.69 1nd4A1 CYS 131 HA -1.17 0.18 0.72 -0.75 4.58 3.55 1nd4A1 CYS 131 HB2 -0.35 0.00 -0.05 -0.04 2.97 2.53 1nd4A1 CYS 131 HB3 -0.26 0.12 0.11 -0.04 2.97 2.90 1nd4A1 PRO 132 HA -0.39 0.15 0.53 -0.51 4.44 4.21 1nd4A1 PRO 132 HB2 -0.62 -0.03 0.08 -0.04 2.28 1.66 1nd4A1 PRO 132 HB3 -0.40 0.05 0.04 -0.04 2.02 1.67 1nd4A1 PRO 132 HG2 -2.13 -0.00 -0.05 -0.04 2.03 -0.19 1nd4A1 PRO 132 HG3 -0.65 0.04 0.03 -0.04 2.03 1.42 1nd4A1 PRO 132 HD2 -2.01 0.05 0.20 -0.04 3.68 1.88 1nd4A1 PRO 132 HD3 -0.79 0.36 0.20 -0.04 3.65 3.37 1nd4A1 PHE 133 H -0.57 0.12 -0.34 -0.55 8.34 6.98 1nd4A1 PHE 133 HA -0.13 0.16 0.92 -0.75 4.62 4.81 1nd4A1 PHE 133 HB2 -0.42 -0.08 0.13 -0.04 3.15 2.74 1nd4A1 PHE 133 HB3 -0.25 0.09 -0.00 -0.04 3.06 2.85 1nd4A1 PHE 133 HD2 -0.32 -0.02 -0.08 -0.04 7.28 6.82 1nd4A1 PHE 133 HE2 -0.12 -0.01 -0.08 -0.04 7.38 7.13 1nd4A1 PHE 133 HZ 0.02 0.10 -0.29 -0.04 7.32 7.12 1nd4A1 ASP 134 H 0.04 0.24 0.10 -0.55 8.40 8.23 1nd4A1 ASP 134 HA 0.06 0.09 0.72 -0.75 4.63 4.74 1nd4A1 ASP 134 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 1nd4A1 ASP 134 HB3 0.08 0.01 0.21 -0.04 2.70 2.96 1nd4A1 HIS 135 H 0.15 0.43 0.22 -0.55 8.41 8.67 1nd4A1 HIS 135 HA 0.10 0.16 0.76 -0.75 4.63 4.90 1nd4A1 HIS 135 HB2 0.01 0.02 -0.39 -0.04 3.26 2.87 1nd4A1 HIS 135 HB3 0.02 -0.10 -0.02 -0.04 3.20 3.06 1nd4A1 HIS 135 HD2 0.06 0.01 -0.86 -0.04 6.97 6.14 1nd4A1 HIS 135 HE1 -0.10 -0.10 -0.35 -0.04 7.75 7.16 1nd4A1 GLN 136 H 0.18 0.05 -0.21 -0.55 8.47 7.94 1nd4A1 GLN 136 HA 0.08 0.02 0.43 -0.75 4.36 4.14 1nd4A1 GLN 136 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 1nd4A1 GLN 136 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1nd4A1 GLN 136 HG2 -0.04 0.08 -0.01 -0.04 2.40 2.38 1nd4A1 GLN 136 HG3 -0.39 -0.29 -0.15 -0.04 2.39 1.52 1nd4A1 GLN 136 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.97 1nd4A1 GLN 136 HE22 0.11 0.02 -0.01 -0.04 7.69 7.77 1nd4A1 ALA 137 H 0.07 0.11 0.17 -0.55 8.40 8.20 1nd4A1 ALA 137 HA 0.17 0.10 0.34 -0.75 4.34 4.20 1nd4A1 ALA 137 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 1nd4A1 LYS 138 H -0.09 0.09 -0.21 -0.55 8.42 7.65 1nd4A1 LYS 138 HA -0.03 0.10 0.36 -0.75 4.32 4.00 1nd4A1 LYS 138 HB2 -0.12 0.05 0.07 -0.04 1.87 1.83 1nd4A1 LYS 138 HB3 -0.33 -0.05 0.02 -0.04 1.79 1.39 1nd4A1 LYS 138 HG2 -0.03 0.00 -0.26 -0.04 1.46 1.13 1nd4A1 LYS 138 HG3 -0.04 0.03 0.01 -0.04 1.46 1.43 1nd4A1 LYS 138 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.59 1nd4A1 LYS 138 HD3 -0.15 -0.01 -0.05 -0.04 1.68 1.42 1nd4A1 LYS 138 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 1nd4A1 LYS 138 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1nd4A1 HIS 139 H -0.21 0.18 -0.26 -0.55 8.41 7.57 1nd4A1 HIS 139 HA 0.03 0.05 0.45 -0.75 4.63 4.40 1nd4A1 HIS 139 HB2 0.04 0.14 0.01 -0.04 3.26 3.41 1nd4A1 HIS 139 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 1nd4A1 HIS 139 HD2 0.02 0.00 -0.09 -0.04 6.97 6.86 1nd4A1 HIS 139 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1nd4A1 ARG 140 H 0.10 0.42 -0.22 -0.55 8.46 8.21 1nd4A1 ARG 140 HA 0.10 0.05 0.40 -0.75 4.34 4.14 1nd4A1 ARG 140 HB2 0.11 0.02 0.01 -0.04 1.90 2.00 1nd4A1 ARG 140 HB3 0.07 -0.01 -0.02 -0.04 1.80 1.80 1nd4A1 ARG 140 HG2 0.06 0.16 -0.26 -0.04 1.67 1.59 1nd4A1 ARG 140 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 1nd4A1 ARG 140 HD2 -0.12 -0.07 -0.14 -0.04 3.22 2.85 1nd4A1 ARG 140 HD3 -0.48 -0.00 -0.08 -0.04 3.22 2.62 1nd4A1 ILE 141 H 0.09 0.60 -0.17 -0.55 8.25 8.22 1nd4A1 ILE 141 HA -0.00 0.04 0.40 -0.75 4.18 3.87 1nd4A1 ILE 141 HB 0.04 0.13 0.14 -0.04 1.89 2.16 1nd4A1 ILE 141 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.41 1nd4A1 ILE 141 HG13 0.13 0.13 0.05 -0.04 1.21 1.47 1nd4A1 ILE 141 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.67 1nd4A1 ILE 141 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 1nd4A1 GLU 142 H 0.09 0.43 -0.19 -0.55 8.60 8.39 1nd4A1 GLU 142 HA 0.09 0.01 0.42 -0.75 4.29 4.05 1nd4A1 GLU 142 HB2 0.09 0.03 0.12 -0.04 2.09 2.29 1nd4A1 GLU 142 HB3 0.10 0.15 0.18 -0.04 1.99 2.37 1nd4A1 GLU 142 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.34 1nd4A1 GLU 142 HG3 0.03 0.00 -0.17 -0.04 2.34 2.17 1nd4A1 ARG 143 H 0.08 0.56 -0.15 -0.55 8.46 8.39 1nd4A1 ARG 143 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 1nd4A1 ARG 143 HB2 0.07 0.01 0.09 -0.04 1.90 2.03 1nd4A1 ARG 143 HB3 0.17 0.10 0.15 -0.04 1.80 2.18 1nd4A1 ARG 143 HG2 0.18 0.01 -0.04 -0.04 1.67 1.78 1nd4A1 ARG 143 HG3 0.15 0.04 -0.21 -0.04 1.67 1.61 1nd4A1 ARG 143 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 1nd4A1 ARG 143 HD3 -0.02 -0.10 0.12 -0.04 3.22 3.19 1nd4A1 ALA 144 H 0.04 0.59 -0.27 -0.55 8.40 8.21 1nd4A1 ALA 144 HA -0.32 0.05 0.38 -0.75 4.34 3.70 1nd4A1 ALA 144 HB3 -0.35 0.04 0.11 -0.04 1.41 1.18 1nd4A1 ARG 145 H -0.05 0.48 -0.22 -0.55 8.46 8.12 1nd4A1 ARG 145 HA -0.56 -0.01 0.43 -0.75 4.34 3.45 1nd4A1 ARG 145 HB2 -0.28 0.06 0.13 -0.04 1.90 1.77 1nd4A1 ARG 145 HB3 -0.15 0.14 0.17 -0.04 1.80 1.93 1nd4A1 ARG 145 HG2 -0.33 -0.04 -0.14 -0.04 1.67 1.13 1nd4A1 ARG 145 HG3 -0.98 -0.04 0.04 -0.04 1.67 0.64 1nd4A1 ARG 145 HD2 -0.21 -0.03 -0.02 -0.04 3.22 2.92 1nd4A1 ARG 145 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.08 1nd4A1 THR 146 H -0.09 0.55 -0.10 -0.55 8.28 8.09 1nd4A1 THR 146 HA -0.09 -0.00 0.43 -0.75 4.39 3.97 1nd4A1 THR 146 HB -0.05 0.13 0.13 -0.04 4.32 4.50 1nd4A1 THR 146 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1nd4A1 ARG 147 H -0.11 0.59 -0.17 -0.55 8.46 8.22 1nd4A1 ARG 147 HA -0.08 -0.02 0.41 -0.75 4.34 3.90 1nd4A1 ARG 147 HB2 -0.18 0.15 0.12 -0.04 1.90 1.95 1nd4A1 ARG 147 HB3 -0.15 -0.02 0.03 -0.04 1.80 1.62 1nd4A1 ARG 147 HG2 -0.12 -0.13 0.02 -0.04 1.67 1.40 1nd4A1 ARG 147 HG3 -0.19 0.42 0.09 -0.04 1.67 1.95 1nd4A1 ARG 147 HD2 -0.60 -0.09 -0.13 -0.04 3.22 2.36 1nd4A1 ARG 147 HD3 -0.89 0.26 -0.04 -0.04 3.22 2.51 1nd4A1 MET 148 H -0.06 0.53 -0.27 -0.55 8.47 8.12 1nd4A1 MET 148 HA 0.00 -0.07 0.45 -0.75 4.52 4.15 1nd4A1 MET 148 HB2 0.21 0.03 0.10 -0.04 2.15 2.45 1nd4A1 MET 148 HB3 -0.11 0.21 0.23 -0.04 2.03 2.32 1nd4A1 MET 148 HG2 -0.06 0.02 -0.32 -0.04 2.63 2.23 1nd4A1 MET 148 HG3 0.02 -0.08 -0.02 -0.04 2.56 2.44 1nd4A1 MET 148 HE3 -0.50 0.02 -0.01 -0.04 2.10 1.57 1nd4A1 GLU 149 H -0.10 0.56 -0.05 -0.55 8.60 8.46 1nd4A1 GLU 149 HA -0.06 0.00 0.44 -0.75 4.29 3.91 1nd4A1 GLU 149 HB2 -0.07 0.11 0.15 -0.04 2.09 2.24 1nd4A1 GLU 149 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.90 1nd4A1 GLU 149 HG2 -0.15 0.32 0.06 -0.04 2.34 2.54 1nd4A1 GLU 149 HG3 -0.10 -0.07 0.00 -0.04 2.34 2.14 1nd4A1 ALA 150 H -0.05 0.42 -0.37 -0.55 8.40 7.85 1nd4A1 ALA 150 HA -0.03 0.05 0.53 -0.75 4.34 4.14 1nd4A1 ALA 150 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 1nd4A1 GLY 151 H -0.04 0.44 -0.65 -0.55 8.43 7.63 1nd4A1 GLY 151 HA2 -0.03 0.02 0.35 -0.51 4.01 3.83 1nd4A1 GLY 151 HA3 -0.03 0.02 0.43 -0.51 4.01 3.92 1nd4A1 LEU 152 H -0.04 0.54 -0.12 -0.55 8.37 8.20 1nd4A1 LEU 152 HA -0.04 0.10 0.52 -0.75 4.35 4.18 1nd4A1 LEU 152 HB2 -0.07 0.05 0.01 -0.04 1.64 1.59 1nd4A1 LEU 152 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.58 1nd4A1 LEU 152 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 1nd4A1 LEU 152 HD13 -0.04 -0.04 -0.00 -0.04 0.93 0.81 1nd4A1 LEU 152 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 1nd4A1 VAL 153 H -0.05 0.04 -0.27 -0.55 8.24 7.41 1nd4A1 VAL 153 HA -0.10 0.18 0.42 -0.75 4.13 3.88 1nd4A1 VAL 153 HB -0.09 -0.07 0.09 -0.04 2.12 2.01 1nd4A1 VAL 153 HG13 -0.23 0.02 -0.28 -0.04 0.97 0.44 1nd4A1 VAL 153 HG23 -0.10 -0.00 -0.04 -0.04 0.95 0.77 1nd4A1 ASP 154 H -0.07 0.32 0.14 -0.55 8.40 8.24 1nd4A1 ASP 154 HA -0.04 0.06 0.52 -0.75 4.63 4.42 1nd4A1 ASP 154 HB2 -0.02 0.12 0.13 -0.04 2.71 2.89 1nd4A1 ASP 154 HB3 -0.03 0.08 0.21 -0.04 2.70 2.92 1nd4A1 GLN 155 H -0.05 0.35 0.22 -0.55 8.47 8.45 1nd4A1 GLN 155 HA -0.06 0.12 0.35 -0.75 4.36 4.01 1nd4A1 GLN 155 HB2 -0.04 0.02 0.15 -0.04 2.15 2.24 1nd4A1 GLN 155 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 1nd4A1 GLN 155 HG2 -0.05 0.07 0.05 -0.04 2.40 2.43 1nd4A1 GLN 155 HG3 -0.07 0.03 -0.02 -0.04 2.39 2.28 1nd4A1 GLN 155 HE21 -0.02 -0.05 0.03 -0.04 6.97 6.89 1nd4A1 GLN 155 HE22 -0.03 0.09 -0.03 -0.04 7.69 7.69 1nd4A1 ASP 156 H -0.03 0.06 -0.36 -0.55 8.40 7.53 1nd4A1 ASP 156 HA -0.01 0.16 0.71 -0.75 4.63 4.73 1nd4A1 ASP 156 HB2 -0.01 0.00 0.00 -0.04 2.71 2.66 1nd4A1 ASP 156 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1nd4A1 ASP 157 H -0.02 0.38 -0.33 -0.55 8.40 7.89 1nd4A1 ASP 157 HA -0.01 0.19 0.81 -0.75 4.63 4.88 1nd4A1 ASP 157 HB2 -0.01 -0.09 -0.05 -0.04 2.71 2.52 1nd4A1 ASP 157 HB3 -0.01 0.12 0.11 -0.04 2.70 2.87 1nd4A1 LEU 158 H -0.01 0.13 -0.38 -0.55 8.37 7.56 1nd4A1 LEU 158 HA 0.01 0.13 0.59 -0.75 4.35 4.32 1nd4A1 LEU 158 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.47 1nd4A1 LEU 158 HB3 0.07 -0.06 -0.12 -0.04 1.64 1.48 1nd4A1 LEU 158 HG -0.04 -0.01 -0.08 -0.04 1.64 1.47 1nd4A1 LEU 158 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1nd4A1 LEU 158 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 1nd4A1 ASP 159 H 0.09 0.12 0.09 -0.55 8.40 8.15 1nd4A1 ASP 159 HA -0.01 0.11 0.37 -0.75 4.63 4.34 1nd4A1 ASP 159 HB2 -0.10 -0.01 0.02 -0.04 2.71 2.57 1nd4A1 ASP 159 HB3 -0.10 -0.09 0.06 -0.04 2.70 2.54 1nd4A1 GLU 160 H -0.04 0.14 0.15 -0.55 8.60 8.29 1nd4A1 GLU 160 HA -0.02 0.16 0.38 -0.75 4.29 4.05 1nd4A1 GLU 160 HB2 -0.04 -0.02 0.04 -0.04 2.09 2.03 1nd4A1 GLU 160 HB3 -0.02 0.05 0.09 -0.04 1.99 2.06 1nd4A1 GLU 160 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1nd4A1 GLU 160 HG3 -0.02 0.08 0.08 -0.04 2.34 2.43 1nd4A1 GLU 161 H -0.17 0.06 -0.20 -0.55 8.60 7.75 1nd4A1 GLU 161 HA -0.06 0.19 0.57 -0.75 4.29 4.24 1nd4A1 GLU 161 HB2 -0.08 0.04 0.12 -0.04 2.09 2.13 1nd4A1 GLU 161 HB3 -0.10 -0.03 0.04 -0.04 1.99 1.86 1nd4A1 GLU 161 HG2 -0.37 -0.08 -0.06 -0.04 2.34 1.79 1nd4A1 GLU 161 HG3 -0.61 0.06 -0.25 -0.04 2.34 1.51 1nd4A1 HIS 162 H -0.05 0.41 -0.61 -0.55 8.41 7.62 1nd4A1 HIS 162 HA -0.01 0.19 0.84 -0.75 4.63 4.89 1nd4A1 HIS 162 HB2 -0.03 0.04 -0.07 -0.04 3.26 3.17 1nd4A1 HIS 162 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.15 1nd4A1 HIS 162 HD2 0.00 0.17 -0.17 -0.04 6.97 6.93 1nd4A1 HIS 162 HE1 0.01 0.01 -0.11 -0.04 7.75 7.61 1nd4A1 GLN 163 H 0.03 0.22 -0.14 -0.55 8.47 8.03 1nd4A1 GLN 163 HA 0.02 0.03 0.41 -0.75 4.36 4.07 1nd4A1 GLN 163 HB2 0.00 0.06 0.12 -0.04 2.15 2.30 1nd4A1 GLN 163 HB3 0.00 -0.03 0.01 -0.04 2.02 1.97 1nd4A1 GLN 163 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1nd4A1 GLN 163 HG3 0.00 0.14 -0.07 -0.04 2.39 2.43 1nd4A1 GLN 163 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.85 1nd4A1 GLN 163 HE22 -0.01 0.18 -0.11 -0.04 7.69 7.71 1nd4A1 GLY 164 H 0.00 0.20 0.18 -0.55 8.43 8.27 1nd4A1 GLY 164 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 1nd4A1 GLY 164 HA3 0.01 0.09 0.51 -0.51 4.01 4.10 1nd4A1 LEU 165 H 0.02 0.42 -0.49 -0.55 8.37 7.77 1nd4A1 LEU 165 HA 0.01 0.01 0.46 -0.75 4.35 4.07 1nd4A1 LEU 165 HB2 -0.00 0.13 0.04 -0.04 1.64 1.77 1nd4A1 LEU 165 HB3 0.00 -0.09 -0.03 -0.04 1.64 1.47 1nd4A1 LEU 165 HG 0.05 0.13 -0.26 -0.04 1.64 1.52 1nd4A1 LEU 165 HD13 0.09 -0.01 0.00 -0.04 0.93 0.96 1nd4A1 LEU 165 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 1nd4A1 ALA 166 H 0.00 0.08 0.19 -0.55 8.40 8.13 1nd4A1 ALA 166 HA -0.01 0.21 0.55 -0.75 4.34 4.34 1nd4A1 ALA 166 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 1nd4A1 PRO 167 HA -0.06 0.09 0.41 -0.51 4.44 4.38 1nd4A1 PRO 167 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 1nd4A1 PRO 167 HB3 -0.11 0.11 0.09 -0.04 2.02 2.07 1nd4A1 PRO 167 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1nd4A1 PRO 167 HG3 -0.04 0.13 0.10 -0.04 2.03 2.19 1nd4A1 PRO 167 HD2 -0.02 0.06 0.28 -0.04 3.68 3.97 1nd4A1 PRO 167 HD3 -0.05 0.26 0.21 -0.04 3.65 4.03 1nd4A1 ALA 168 H 0.04 0.14 -0.30 -0.55 8.40 7.73 1nd4A1 ALA 168 HA 0.13 0.11 0.39 -0.75 4.34 4.22 1nd4A1 ALA 168 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1nd4A1 GLU 169 H 0.05 0.26 -0.29 -0.55 8.60 8.07 1nd4A1 GLU 169 HA 0.06 0.06 0.49 -0.75 4.29 4.15 1nd4A1 GLU 169 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 1nd4A1 GLU 169 HB3 0.02 0.22 0.16 -0.04 1.99 2.36 1nd4A1 GLU 169 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 1nd4A1 GLU 169 HG3 0.02 0.04 -0.25 -0.04 2.34 2.11 1nd4A1 LEU 170 H 0.05 0.37 -0.15 -0.55 8.37 8.10 1nd4A1 LEU 170 HA -0.03 0.04 0.39 -0.75 4.35 4.00 1nd4A1 LEU 170 HB2 -0.00 0.08 0.11 -0.04 1.64 1.78 1nd4A1 LEU 170 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 1nd4A1 LEU 170 HG -0.30 0.04 -0.07 -0.04 1.64 1.27 1nd4A1 LEU 170 HD13 -0.42 -0.01 -0.02 -0.04 0.93 0.44 1nd4A1 LEU 170 HD23 -0.07 -0.01 -0.29 -0.04 0.89 0.48 1nd4A1 PHE 171 H 0.36 0.60 -0.22 -0.55 8.34 8.53 1nd4A1 PHE 171 HA 0.03 0.04 0.39 -0.75 4.62 4.32 1nd4A1 PHE 171 HB2 0.17 0.07 0.07 -0.04 3.15 3.42 1nd4A1 PHE 171 HB3 0.05 0.09 0.10 -0.04 3.06 3.26 1nd4A1 PHE 171 HD2 -0.32 0.03 -0.11 -0.04 7.28 6.85 1nd4A1 PHE 171 HE2 -0.15 0.10 -0.02 -0.04 7.38 7.28 1nd4A1 PHE 171 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.12 1nd4A1 ALA 172 H 0.13 0.37 -0.34 -0.55 8.40 8.02 1nd4A1 ALA 172 HA -0.05 0.01 0.41 -0.75 4.34 3.95 1nd4A1 ALA 172 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1nd4A1 ARG 173 H 0.01 0.50 -0.20 -0.55 8.46 8.22 1nd4A1 ARG 173 HA -0.01 0.00 0.39 -0.75 4.34 3.97 1nd4A1 ARG 173 HB2 -0.01 0.14 0.13 -0.04 1.90 2.12 1nd4A1 ARG 173 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 1nd4A1 ARG 173 HG2 0.02 -0.06 0.01 -0.04 1.67 1.59 1nd4A1 ARG 173 HG3 0.01 0.29 0.09 -0.04 1.67 2.02 1nd4A1 ARG 173 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1nd4A1 ARG 173 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1nd4A1 LEU 174 H -0.07 0.56 -0.23 -0.55 8.37 8.07 1nd4A1 LEU 174 HA -0.02 -0.00 0.32 -0.75 4.35 3.89 1nd4A1 LEU 174 HB2 -0.07 0.07 0.02 -0.04 1.64 1.62 1nd4A1 LEU 174 HB3 -0.41 0.11 0.14 -0.04 1.64 1.44 1nd4A1 LEU 174 HG -0.15 -0.03 -0.26 -0.04 1.64 1.15 1nd4A1 LEU 174 HD13 -0.46 -0.02 -0.11 -0.04 0.93 0.30 1nd4A1 LEU 174 HD23 -0.48 0.00 -0.05 -0.04 0.89 0.32 1nd4A1 LYS 175 H -0.37 0.60 -0.11 -0.55 8.42 7.98 1nd4A1 LYS 175 HA -0.18 -0.02 0.36 -0.75 4.32 3.73 1nd4A1 LYS 175 HB2 -0.22 0.11 0.13 -0.04 1.87 1.86 1nd4A1 LYS 175 HB3 -0.16 -0.06 -0.00 -0.04 1.79 1.53 1nd4A1 LYS 175 HG2 -1.11 0.06 0.07 -0.04 1.46 0.44 1nd4A1 LYS 175 HG3 -0.54 -0.03 -0.01 -0.04 1.46 0.84 1nd4A1 LYS 175 HD2 -0.21 -0.03 0.00 -0.04 1.69 1.41 1nd4A1 LYS 175 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.38 1nd4A1 LYS 175 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 1nd4A1 LYS 175 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1nd4A1 ALA 176 H -0.09 0.50 -0.23 -0.55 8.40 8.03 1nd4A1 ALA 176 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 1nd4A1 ALA 176 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1nd4A1 ARG 177 H 0.01 0.38 -0.53 -0.55 8.46 7.76 1nd4A1 ARG 177 HA -0.06 0.12 0.72 -0.75 4.34 4.37 1nd4A1 ARG 177 HB2 0.21 0.11 0.07 -0.04 1.90 2.26 1nd4A1 ARG 177 HB3 0.12 -0.14 0.12 -0.04 1.80 1.86 1nd4A1 ARG 177 HG2 0.02 -0.08 -0.06 -0.04 1.67 1.51 1nd4A1 ARG 177 HG3 0.02 0.03 -0.16 -0.04 1.67 1.52 1nd4A1 ARG 177 HD2 0.07 0.08 -0.13 -0.04 3.22 3.19 1nd4A1 ARG 177 HD3 0.08 -0.09 -0.10 -0.04 3.22 3.08 1nd4A1 MET 178 H -0.13 0.43 -0.38 -0.55 8.47 7.84 1nd4A1 MET 178 HA -0.70 -0.05 0.37 -0.75 4.52 3.40 1nd4A1 MET 178 HB2 -0.14 -0.02 0.12 -0.04 2.15 2.08 1nd4A1 MET 178 HB3 -0.15 0.06 0.11 -0.04 2.03 2.01 1nd4A1 MET 178 HG2 -0.12 -0.07 -0.05 -0.04 2.63 2.35 1nd4A1 MET 178 HG3 -0.20 0.24 -0.36 -0.04 2.56 2.19 1nd4A1 MET 178 HE3 -0.09 -0.02 -0.03 -0.04 2.10 1.91 1nd4A1 PRO 179 HA -0.27 0.01 0.46 -0.51 4.44 4.14 1nd4A1 PRO 179 HB2 -0.15 0.16 0.05 -0.04 2.28 2.30 1nd4A1 PRO 179 HB3 -0.32 -0.04 0.16 -0.04 2.02 1.77 1nd4A1 PRO 179 HG2 -0.24 -0.01 -0.00 -0.04 2.03 1.73 1nd4A1 PRO 179 HG3 -0.28 -0.08 0.08 -0.04 2.03 1.70 1nd4A1 PRO 179 HD2 -0.90 0.02 0.19 -0.04 3.68 2.95 1nd4A1 PRO 179 HD3 -2.21 0.17 0.20 -0.04 3.65 1.77 1nd4A1 ASP 180 H -0.12 0.02 0.19 -0.55 8.40 7.94 1nd4A1 ASP 180 HA -0.09 0.16 0.53 -0.75 4.63 4.47 1nd4A1 ASP 180 HB2 -0.07 0.05 0.14 -0.04 2.71 2.79 1nd4A1 ASP 180 HB3 -0.06 -0.12 0.18 -0.04 2.70 2.65 1nd4A1 GLY 181 H -0.05 0.03 0.12 -0.55 8.43 7.98 1nd4A1 GLY 181 HA2 -0.03 0.26 0.91 -0.51 4.01 4.64 1nd4A1 GLY 181 HA3 -0.02 0.02 0.29 -0.51 4.01 3.78 1nd4A1 GLU 182 H -0.00 0.29 0.13 -0.55 8.60 8.47 1nd4A1 GLU 182 HA 0.04 0.09 0.82 -0.75 4.29 4.49 1nd4A1 GLU 182 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 1nd4A1 GLU 182 HB3 0.04 -0.04 -0.12 -0.04 1.99 1.83 1nd4A1 GLU 182 HG2 0.10 -0.06 0.03 -0.04 2.34 2.37 1nd4A1 GLU 182 HG3 -0.00 0.19 -0.46 -0.04 2.34 2.02 1nd4A1 ASP 183 H 0.06 0.10 0.08 -0.55 8.40 8.10 1nd4A1 ASP 183 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1nd4A1 ASP 183 HB2 0.06 0.03 0.10 -0.04 2.71 2.85 1nd4A1 ASP 183 HB3 0.08 -0.18 0.29 -0.04 2.70 2.85 1nd4A1 LEU 184 H 0.01 0.28 -0.04 -0.55 8.37 8.07 1nd4A1 LEU 184 HA -0.01 0.14 0.27 -0.75 4.35 3.99 1nd4A1 LEU 184 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1nd4A1 LEU 184 HB3 -0.00 0.05 -0.15 -0.04 1.64 1.50 1nd4A1 LEU 184 HG 0.01 0.05 -0.16 -0.04 1.64 1.50 1nd4A1 LEU 184 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1nd4A1 LEU 184 HD23 0.02 -0.03 -0.35 -0.04 0.89 0.50 1nd4A1 VAL 185 H -0.07 0.69 0.40 -0.55 8.24 8.72 1nd4A1 VAL 185 HA -0.01 0.21 0.80 -0.75 4.13 4.37 1nd4A1 VAL 185 HB -0.05 0.15 0.21 -0.04 2.12 2.39 1nd4A1 VAL 185 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.74 1nd4A1 VAL 185 HG23 -0.47 -0.02 -0.18 -0.04 0.95 0.24 1nd4A1 VAL 186 H 0.04 0.32 0.10 -0.55 8.24 8.16 1nd4A1 VAL 186 HA -0.01 0.03 0.47 -0.75 4.13 3.87 1nd4A1 VAL 186 HB 0.17 0.22 0.11 -0.04 2.12 2.58 1nd4A1 VAL 186 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.93 1nd4A1 VAL 186 HG23 0.16 -0.00 -0.16 -0.04 0.95 0.91 1nd4A1 THR 187 H -0.04 0.75 0.31 -0.55 8.28 8.75 1nd4A1 THR 187 HA 0.11 0.18 0.94 -0.75 4.39 4.87 1nd4A1 THR 187 HB -0.00 -0.23 -0.02 -0.04 4.32 4.03 1nd4A1 THR 187 HG23 -0.18 0.06 -0.26 -0.04 1.22 0.80 1nd4A1 HIS 188 H 0.09 0.10 0.09 -0.55 8.41 8.14 1nd4A1 HIS 188 HA -0.20 0.15 0.40 -0.75 4.63 4.23 1nd4A1 HIS 188 HB2 -0.48 0.09 0.03 -0.04 3.26 2.88 1nd4A1 HIS 188 HB3 -0.15 -0.16 0.05 -0.04 3.20 2.90 1nd4A1 HIS 188 HD2 -0.58 0.01 -0.06 -0.04 6.97 6.29 1nd4A1 HIS 188 HE1 -0.01 0.14 -0.03 -0.04 7.75 7.81 1nd4A1 GLY 189 H 0.05 -0.04 -0.20 -0.55 8.43 7.70 1nd4A1 GLY 189 HA2 -0.02 0.02 0.16 -0.51 4.01 3.66 1nd4A1 GLY 189 HA3 -0.08 0.36 0.40 -0.51 4.01 4.18 1nd4A1 ASP 190 H 0.52 0.06 -0.46 -0.55 8.40 7.98 1nd4A1 ASP 190 HA 0.05 0.14 0.46 -0.75 4.63 4.53 1nd4A1 ASP 190 HB2 0.05 0.08 -0.31 -0.04 2.71 2.48 1nd4A1 ASP 190 HB3 0.23 0.09 0.07 -0.04 2.70 3.05 1nd4A1 ALA 191 H 0.04 0.12 -0.06 -0.55 8.40 7.96 1nd4A1 ALA 191 HA -0.23 0.17 0.36 -0.75 4.34 3.88 1nd4A1 ALA 191 HB3 -0.06 0.00 0.16 -0.04 1.41 1.47 1nd4A1 CYS 192 H -0.08 0.57 0.29 -0.55 8.50 8.74 1nd4A1 CYS 192 HA -0.08 0.19 0.76 -0.75 4.58 4.69 1nd4A1 CYS 192 HB2 -0.03 -0.05 0.05 -0.04 2.97 2.90 1nd4A1 CYS 192 HB3 -0.02 0.05 -0.06 -0.04 2.97 2.89 1nd4A1 LEU 193 H -0.07 0.15 0.09 -0.55 8.37 8.00 1nd4A1 LEU 193 HA -0.06 0.09 0.34 -0.75 4.35 3.97 1nd4A1 LEU 193 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 1nd4A1 LEU 193 HB3 -0.04 -0.03 -0.16 -0.04 1.64 1.36 1nd4A1 LEU 193 HG -0.09 -0.05 -0.01 -0.04 1.64 1.45 1nd4A1 LEU 193 HD13 -0.06 0.03 -0.12 -0.04 0.93 0.74 1nd4A1 LEU 193 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 1nd4A1 PRO 194 HA -0.01 -0.06 0.52 -0.51 4.44 4.37 1nd4A1 PRO 194 HB2 -0.00 0.09 0.02 -0.04 2.28 2.35 1nd4A1 PRO 194 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 1nd4A1 PRO 194 HG2 -0.01 0.09 -0.09 -0.04 2.03 1.98 1nd4A1 PRO 194 HG3 -0.01 0.09 -0.00 -0.04 2.03 2.07 1nd4A1 PRO 194 HD2 -0.03 -0.05 -0.12 -0.04 3.68 3.44 1nd4A1 PRO 194 HD3 -0.02 0.13 0.07 -0.04 3.65 3.79 1nd4A1 ASN 195 H -0.03 0.41 -0.49 -0.55 8.53 7.87 1nd4A1 ASN 195 HA 0.02 0.15 0.80 -0.75 4.76 4.97 1nd4A1 ASN 195 HB2 -0.10 0.04 0.13 -0.04 2.88 2.91 1nd4A1 ASN 195 HB3 -0.00 0.10 0.18 -0.04 2.79 3.03 1nd4A1 ASN 195 HD21 0.07 -0.09 0.02 -0.04 7.03 7.00 1nd4A1 ASN 195 HD22 0.08 0.45 0.19 -0.04 7.74 8.41 1nd4A1 ILE 196 H 0.00 0.35 -0.12 -0.55 8.25 7.94 1nd4A1 ILE 196 HA 0.13 0.22 0.96 -0.75 4.18 4.74 1nd4A1 ILE 196 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 1nd4A1 ILE 196 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.38 1nd4A1 ILE 196 HG13 0.17 0.05 -0.02 -0.04 1.21 1.37 1nd4A1 ILE 196 HG23 0.16 -0.01 -0.19 -0.04 0.93 0.84 1nd4A1 ILE 196 HD13 0.01 0.02 -0.39 -0.04 0.88 0.48 1nd4A1 MET 197 H -0.07 0.63 0.25 -0.55 8.47 8.74 1nd4A1 MET 197 HA -0.05 0.19 0.86 -0.75 4.52 4.77 1nd4A1 MET 197 HB2 -0.23 -0.02 -0.15 -0.04 2.15 1.72 1nd4A1 MET 197 HB3 -0.13 0.19 -0.23 -0.04 2.03 1.82 1nd4A1 MET 197 HG2 -0.07 -0.03 -0.41 -0.04 2.63 2.08 1nd4A1 MET 197 HG3 -0.12 0.01 -0.37 -0.04 2.56 2.04 1nd4A1 MET 197 HE3 -0.06 0.05 -0.54 -0.04 2.10 1.51 1nd4A1 VAL 198 H -0.06 0.74 0.29 -0.55 8.24 8.67 1nd4A1 VAL 198 HA -0.06 0.24 0.82 -0.75 4.13 4.37 1nd4A1 VAL 198 HB -0.00 0.01 -0.31 -0.04 2.12 1.79 1nd4A1 VAL 198 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.81 1nd4A1 VAL 198 HG23 -0.01 -0.04 -0.39 -0.04 0.95 0.47 1nd4A1 GLU 199 H -0.06 0.88 0.12 -0.55 8.60 8.99 1nd4A1 GLU 199 HA -0.05 0.02 0.71 -0.75 4.29 4.22 1nd4A1 GLU 199 HB2 -0.07 0.08 -0.37 -0.04 2.09 1.69 1nd4A1 GLU 199 HB3 -0.08 0.11 -0.05 -0.04 1.99 1.93 1nd4A1 GLU 199 HG2 -0.04 0.03 -0.24 -0.04 2.34 2.05 1nd4A1 GLU 199 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 1nd4A1 ASN 200 H -0.03 0.14 0.09 -0.55 8.53 8.18 1nd4A1 ASN 200 HA -0.02 0.02 0.31 -0.75 4.76 4.32 1nd4A1 ASN 200 HB2 -0.03 0.27 -0.03 -0.04 2.88 3.06 1nd4A1 ASN 200 HB3 -0.02 0.02 0.20 -0.04 2.79 2.95 1nd4A1 ASN 200 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 1nd4A1 ASN 200 HD22 -0.02 0.06 -0.07 -0.04 7.74 7.67 1nd4A1 GLY 201 H -0.02 0.01 -0.22 -0.55 8.43 7.65 1nd4A1 GLY 201 HA2 -0.01 -0.05 0.18 -0.51 4.01 3.63 1nd4A1 GLY 201 HA3 -0.01 0.09 0.33 -0.51 4.01 3.91 1nd4A1 ARG 202 H -0.02 0.30 -0.62 -0.55 8.46 7.56 1nd4A1 ARG 202 HA 0.03 0.13 0.88 -0.75 4.34 4.63 1nd4A1 ARG 202 HB2 -0.01 0.10 -0.03 -0.04 1.90 1.92 1nd4A1 ARG 202 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 1nd4A1 ARG 202 HG2 0.01 0.03 -0.10 -0.04 1.67 1.57 1nd4A1 ARG 202 HG3 -0.00 0.10 -0.31 -0.04 1.67 1.42 1nd4A1 ARG 202 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1nd4A1 ARG 202 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1nd4A1 PHE 203 H 0.14 0.11 0.13 -0.55 8.34 8.17 1nd4A1 PHE 203 HA -0.11 0.15 0.51 -0.75 4.62 4.42 1nd4A1 PHE 203 HB2 -0.10 0.01 0.15 -0.04 3.15 3.16 1nd4A1 PHE 203 HB3 -0.10 0.01 0.13 -0.04 3.06 3.07 1nd4A1 PHE 203 HD2 -0.19 0.04 -0.02 -0.04 7.28 7.07 1nd4A1 PHE 203 HE2 -0.56 0.05 -0.11 -0.04 7.38 6.72 1nd4A1 PHE 203 HZ -1.86 0.04 -0.12 -0.04 7.32 5.33 1nd4A1 SER 204 H -0.46 0.68 0.24 -0.55 8.46 8.38 1nd4A1 SER 204 HA -0.36 0.22 0.93 -0.75 4.49 4.52 1nd4A1 SER 204 HB2 -0.20 -0.03 -0.03 -0.04 3.95 3.64 1nd4A1 SER 204 HB3 -0.17 -0.06 -0.15 -0.04 3.93 3.50 1nd4A1 GLY 205 H -1.75 0.06 0.08 -0.55 8.43 6.28 1nd4A1 GLY 205 HA2 -0.85 0.14 0.24 -0.51 4.01 3.02 1nd4A1 GLY 205 HA3 -0.41 0.18 0.59 -0.51 4.01 3.85 1nd4A1 PHE 206 H 0.09 0.58 0.26 -0.55 8.34 8.72 1nd4A1 PHE 206 HA 0.14 0.21 0.95 -0.75 4.62 5.16 1nd4A1 PHE 206 HB2 0.19 0.01 0.07 -0.04 3.15 3.39 1nd4A1 PHE 206 HB3 0.31 0.05 0.02 -0.04 3.06 3.39 1nd4A1 PHE 206 HD2 0.13 0.12 -0.01 -0.04 7.28 7.48 1nd4A1 PHE 206 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1nd4A1 PHE 206 HZ -0.21 0.12 -0.14 -0.04 7.32 7.05 1nd4A1 ILE 207 H 0.25 0.61 0.27 -0.55 8.25 8.83 1nd4A1 ILE 207 HA 0.06 0.09 0.75 -0.75 4.18 4.33 1nd4A1 ILE 207 HB -0.07 -0.10 0.06 -0.04 1.89 1.74 1nd4A1 ILE 207 HG12 0.02 0.05 -0.13 -0.04 1.49 1.39 1nd4A1 ILE 207 HG13 0.05 -0.01 -0.24 -0.04 1.21 0.96 1nd4A1 ILE 207 HG23 -0.10 0.01 -0.30 -0.04 0.93 0.51 1nd4A1 ILE 207 HD13 -0.06 0.06 -0.05 -0.04 0.88 0.78 1nd4A1 ASP 208 H 0.01 0.13 0.09 -0.55 8.40 8.08 1nd4A1 ASP 208 HA 0.02 -0.02 0.34 -0.75 4.63 4.21 1nd4A1 ASP 208 HB2 0.11 0.19 -0.09 -0.04 2.71 2.87 1nd4A1 ASP 208 HB3 0.06 -0.01 0.15 -0.04 2.70 2.86 1nd4A1 CYS 209 H -0.01 0.08 -0.11 -0.55 8.50 7.91 1nd4A1 CYS 209 HA -0.43 0.28 0.64 -0.75 4.58 4.32 1nd4A1 CYS 209 HB2 -0.05 -0.01 -0.04 -0.04 2.97 2.83 1nd4A1 CYS 209 HB3 -0.15 0.04 0.08 -0.04 2.97 2.89 1nd4A1 GLY 210 H -0.06 0.11 -0.39 -0.55 8.43 7.54 1nd4A1 GLY 210 HA2 -0.08 0.00 0.21 -0.51 4.01 3.63 1nd4A1 GLY 210 HA3 -0.03 0.07 0.24 -0.51 4.01 3.78 1nd4A1 ARG 211 H -0.14 0.12 -0.48 -0.55 8.46 7.41 1nd4A1 ARG 211 HA 0.09 0.19 0.78 -0.75 4.34 4.64 1nd4A1 ARG 211 HB2 -0.09 -0.01 -0.09 -0.04 1.90 1.67 1nd4A1 ARG 211 HB3 -0.11 -0.01 0.10 -0.04 1.80 1.75 1nd4A1 ARG 211 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 1nd4A1 ARG 211 HG3 -0.01 -0.15 -0.35 -0.04 1.67 1.12 1nd4A1 ARG 211 HD2 -0.06 0.03 -0.12 -0.04 3.22 3.03 1nd4A1 ARG 211 HD3 -0.31 0.03 -0.05 -0.04 3.22 2.85 1nd4A1 LEU 212 H -0.22 0.27 -0.28 -0.55 8.37 7.60 1nd4A1 LEU 212 HA -0.21 0.19 0.36 -0.75 4.35 3.94 1nd4A1 LEU 212 HB2 -0.27 -0.02 0.14 -0.04 1.64 1.44 1nd4A1 LEU 212 HB3 -0.27 -0.04 0.06 -0.04 1.64 1.35 1nd4A1 LEU 212 HG -0.08 0.15 -0.02 -0.04 1.64 1.65 1nd4A1 LEU 212 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1nd4A1 LEU 212 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.56 1nd4A1 GLY 213 H -0.19 0.52 0.27 -0.55 8.43 8.49 1nd4A1 GLY 213 HA2 -0.26 -0.01 0.31 -0.51 4.01 3.55 1nd4A1 GLY 213 HA3 -0.89 0.09 0.35 -0.51 4.01 3.05 1nd4A1 VAL 214 H -0.12 0.73 0.32 -0.55 8.24 8.62 1nd4A1 VAL 214 HA -0.05 0.31 0.67 -0.75 4.13 4.31 1nd4A1 VAL 214 HB -0.02 -0.14 0.18 -0.04 2.12 2.10 1nd4A1 VAL 214 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.68 1nd4A1 VAL 214 HG23 -0.10 0.05 -0.00 -0.04 0.95 0.86 1nd4A1 ALA 215 H -0.03 0.74 0.41 -0.55 8.40 8.97 1nd4A1 ALA 215 HA 0.06 -0.02 0.38 -0.75 4.34 4.01 1nd4A1 ALA 215 HB3 0.06 0.02 -0.10 -0.04 1.41 1.35 1nd4A1 ASP 216 H 0.05 0.11 0.11 -0.55 8.40 8.11 1nd4A1 ASP 216 HA -0.00 0.33 0.30 -0.75 4.63 4.51 1nd4A1 ASP 216 HB2 0.13 0.04 0.15 -0.04 2.71 2.99 1nd4A1 ASP 216 HB3 -0.08 -0.02 0.11 -0.04 2.70 2.66 1nd4A1 ARG 217 H -0.04 0.42 0.31 -0.55 8.46 8.60 1nd4A1 ARG 217 HA -0.36 0.14 0.40 -0.75 4.34 3.77 1nd4A1 ARG 217 HB2 -0.09 0.03 0.11 -0.04 1.90 1.90 1nd4A1 ARG 217 HB3 -0.16 0.18 0.17 -0.04 1.80 1.95 1nd4A1 ARG 217 HG2 0.07 -0.08 0.16 -0.04 1.67 1.78 1nd4A1 ARG 217 HG3 -0.19 -0.08 -0.11 -0.04 1.67 1.25 1nd4A1 ARG 217 HD2 0.11 -0.03 -0.00 -0.04 3.22 3.26 1nd4A1 ARG 217 HD3 0.23 0.07 -0.01 -0.04 3.22 3.47 1nd4A1 TYR 218 H 0.09 0.08 -0.30 -0.55 8.29 7.61 1nd4A1 TYR 218 HA -0.08 0.00 0.36 -0.75 4.56 4.09 1nd4A1 TYR 218 HB2 -0.06 0.01 0.01 -0.04 3.06 2.98 1nd4A1 TYR 218 HB3 0.05 0.06 -0.10 -0.04 2.98 2.95 1nd4A1 TYR 218 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.14 1nd4A1 TYR 218 HE2 0.07 0.04 -0.00 -0.04 6.85 6.92 1nd4A1 GLN 219 H -0.44 0.58 -0.48 -0.55 8.47 7.58 1nd4A1 GLN 219 HA -0.44 0.06 0.39 -0.75 4.36 3.61 1nd4A1 GLN 219 HB2 -0.28 -0.03 0.06 -0.04 2.15 1.85 1nd4A1 GLN 219 HB3 -0.19 0.15 0.03 -0.04 2.02 1.97 1nd4A1 GLN 219 HG2 -0.02 0.11 -0.10 -0.04 2.40 2.35 1nd4A1 GLN 219 HG3 -0.04 -0.16 -0.35 -0.04 2.39 1.80 1nd4A1 GLN 219 HE21 -0.04 0.08 -0.04 -0.04 6.97 6.92 1nd4A1 GLN 219 HE22 -0.02 -0.20 -0.26 -0.04 7.69 7.17 1nd4A1 ASP 220 H -0.10 0.38 -0.17 -0.55 8.40 7.97 1nd4A1 ASP 220 HA -0.02 0.02 0.66 -0.75 4.63 4.54 1nd4A1 ASP 220 HB2 0.19 0.20 0.20 -0.04 2.71 3.27 1nd4A1 ASP 220 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1nd4A1 ILE 221 H -0.13 0.50 0.10 -0.55 8.25 8.17 1nd4A1 ILE 221 HA -0.07 0.07 0.33 -0.75 4.18 3.75 1nd4A1 ILE 221 HB -0.46 -0.08 0.01 -0.04 1.89 1.32 1nd4A1 ILE 221 HG12 -0.35 0.16 -0.10 -0.04 1.49 1.16 1nd4A1 ILE 221 HG13 -0.61 0.00 -0.11 -0.04 1.21 0.45 1nd4A1 ILE 221 HG23 -0.12 0.00 -0.12 -0.04 0.93 0.65 1nd4A1 ILE 221 HD13 -0.84 0.01 -0.08 -0.04 0.88 -0.06 1nd4A1 ALA 222 H 0.03 0.65 -0.25 -0.55 8.40 8.28 1nd4A1 ALA 222 HA 0.13 -0.02 0.40 -0.75 4.34 4.09 1nd4A1 ALA 222 HB3 0.21 0.03 0.06 -0.04 1.41 1.67 1nd4A1 LEU 223 H 0.01 0.29 -0.29 -0.55 8.37 7.84 1nd4A1 LEU 223 HA 0.01 0.07 0.52 -0.75 4.35 4.20 1nd4A1 LEU 223 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.58 1nd4A1 LEU 223 HB3 -0.01 -0.03 -0.11 -0.04 1.64 1.45 1nd4A1 LEU 223 HG 0.02 0.34 0.07 -0.04 1.64 2.03 1nd4A1 LEU 223 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 1nd4A1 LEU 223 HD23 0.06 -0.02 -0.21 -0.04 0.89 0.68 1nd4A1 ALA 224 H -0.10 0.61 0.00 -0.55 8.40 8.37 1nd4A1 ALA 224 HA -0.21 0.12 0.52 -0.75 4.34 4.02 1nd4A1 ALA 224 HB3 -0.44 -0.01 0.05 -0.04 1.41 0.97 1nd4A1 THR 225 H -0.11 0.61 -0.16 -0.55 8.28 8.08 1nd4A1 THR 225 HA -0.12 -0.00 0.42 -0.75 4.39 3.93 1nd4A1 THR 225 HB 0.06 -0.08 -0.01 -0.04 4.32 4.25 1nd4A1 THR 225 HG23 0.17 0.02 0.03 -0.04 1.22 1.40 1nd4A1 ARG 226 H -0.02 0.40 -0.34 -0.55 8.46 7.94 1nd4A1 ARG 226 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1nd4A1 ARG 226 HB2 0.02 0.11 0.15 -0.04 1.90 2.14 1nd4A1 ARG 226 HB3 -0.00 0.11 0.19 -0.04 1.80 2.06 1nd4A1 ARG 226 HG2 0.00 -0.03 -0.19 -0.04 1.67 1.41 1nd4A1 ARG 226 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 1nd4A1 ARG 226 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1nd4A1 ARG 226 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1nd4A1 ASP 227 H -0.06 0.65 -0.11 -0.55 8.40 8.34 1nd4A1 ASP 227 HA -0.03 0.05 0.45 -0.75 4.63 4.36 1nd4A1 ASP 227 HB2 -0.06 0.17 0.18 -0.04 2.71 2.96 1nd4A1 ASP 227 HB3 -0.09 0.04 0.18 -0.04 2.70 2.79 1nd4A1 ILE 228 H -0.11 0.71 -0.03 -0.55 8.25 8.26 1nd4A1 ILE 228 HA -0.05 0.02 0.39 -0.75 4.18 3.79 1nd4A1 ILE 228 HB -0.11 0.08 0.11 -0.04 1.89 1.93 1nd4A1 ILE 228 HG12 -0.12 -0.05 -0.04 -0.04 1.49 1.24 1nd4A1 ILE 228 HG13 -0.24 0.11 0.06 -0.04 1.21 1.10 1nd4A1 ILE 228 HG23 0.09 -0.00 -0.33 -0.04 0.93 0.65 1nd4A1 ILE 228 HD13 -0.44 -0.02 -0.10 -0.04 0.88 0.29 1nd4A1 ALA 229 H 0.00 0.68 -0.22 -0.55 8.40 8.31 1nd4A1 ALA 229 HA 0.08 0.02 0.11 -0.75 4.34 3.79 1nd4A1 ALA 229 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1nd4A1 GLU 230 H 0.01 0.51 -0.18 -0.55 8.60 8.39 1nd4A1 GLU 230 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 1nd4A1 GLU 230 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 1nd4A1 GLU 230 HB3 -0.00 0.09 0.20 -0.04 1.99 2.23 1nd4A1 GLU 230 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1nd4A1 GLU 230 HG3 0.00 0.04 -0.26 -0.04 2.34 2.08 1nd4A1 GLU 231 H -0.00 0.52 -0.09 -0.55 8.60 8.48 1nd4A1 GLU 231 HA -0.00 0.13 0.67 -0.75 4.29 4.34 1nd4A1 GLU 231 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1nd4A1 GLU 231 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 1nd4A1 GLU 231 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1nd4A1 GLU 231 HG3 -0.02 -0.10 0.00 -0.04 2.34 2.18 1nd4A1 LEU 232 H 0.04 0.52 0.02 -0.55 8.37 8.40 1nd4A1 LEU 232 HA 0.02 0.21 0.99 -0.75 4.35 4.82 1nd4A1 LEU 232 HB2 0.10 0.10 0.07 -0.04 1.64 1.87 1nd4A1 LEU 232 HB3 -0.16 -0.13 0.09 -0.04 1.64 1.40 1nd4A1 LEU 232 HG -0.06 -0.04 -0.13 -0.04 1.64 1.36 1nd4A1 LEU 232 HD13 -0.18 -0.03 -0.03 -0.04 0.93 0.64 1nd4A1 LEU 232 HD23 -0.19 0.04 -0.06 -0.04 0.89 0.65 1nd4A1 GLY 233 H 0.11 0.35 0.09 -0.55 8.43 8.43 1nd4A1 GLY 233 HA2 0.09 0.11 0.43 -0.51 4.01 4.13 1nd4A1 GLY 233 HA3 0.18 0.15 0.94 -0.51 4.01 4.77 1nd4A1 GLY 234 H 0.05 0.23 0.19 -0.55 8.43 8.35 1nd4A1 GLY 234 HA2 0.06 0.07 0.43 -0.51 4.01 4.06 1nd4A1 GLY 234 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 1nd4A1 GLU 235 H -0.05 0.17 -0.13 -0.55 8.60 8.05 1nd4A1 GLU 235 HA -0.11 0.09 0.40 -0.75 4.29 3.91 1nd4A1 GLU 235 HB2 -0.32 0.04 0.06 -0.04 2.09 1.83 1nd4A1 GLU 235 HB3 -0.18 0.02 0.09 -0.04 1.99 1.89 1nd4A1 GLU 235 HG2 -1.05 0.04 -0.30 -0.04 2.34 0.99 1nd4A1 GLU 235 HG3 -0.64 0.04 -0.06 -0.04 2.34 1.64 1nd4A1 TRP 236 H 0.09 0.34 -0.48 -0.55 7.97 7.38 1nd4A1 TRP 236 HA 0.04 0.07 0.55 -0.75 4.62 4.53 1nd4A1 TRP 236 HB2 0.02 0.25 -0.10 -0.04 3.23 3.35 1nd4A1 TRP 236 HB3 0.03 -0.03 -0.07 -0.04 3.23 3.12 1nd4A1 TRP 236 HD1 0.01 0.38 -0.10 -0.04 7.22 7.48 1nd4A1 TRP 236 HE1 0.01 0.05 0.02 -0.04 10.20 10.24 1nd4A1 TRP 236 HE3 0.04 -0.03 -0.04 -0.04 7.59 7.52 1nd4A1 TRP 236 HZ2 0.01 0.04 0.00 -0.04 7.44 7.45 1nd4A1 TRP 236 HZ3 0.03 0.04 -0.05 -0.04 7.13 7.10 1nd4A1 TRP 236 HH2 0.02 0.02 -0.01 -0.04 7.19 7.17 1nd4A1 ALA 237 H 0.17 0.31 -0.22 -0.55 8.40 8.11 1nd4A1 ALA 237 HA 0.18 0.04 0.41 -0.75 4.34 4.21 1nd4A1 ALA 237 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 1nd4A1 ASP 238 H 0.07 0.38 -0.28 -0.55 8.40 8.02 1nd4A1 ASP 238 HA 0.09 0.05 0.45 -0.75 4.63 4.46 1nd4A1 ASP 238 HB2 -0.02 0.13 0.11 -0.04 2.71 2.89 1nd4A1 ASP 238 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1nd4A1 ARG 239 H 0.08 0.33 -0.23 -0.55 8.46 8.09 1nd4A1 ARG 239 HA 0.05 0.04 0.40 -0.75 4.34 4.08 1nd4A1 ARG 239 HB2 -0.03 0.07 0.14 -0.04 1.90 2.04 1nd4A1 ARG 239 HB3 0.36 0.08 0.13 -0.04 1.80 2.33 1nd4A1 ARG 239 HG2 0.37 -0.03 -0.03 -0.04 1.67 1.94 1nd4A1 ARG 239 HG3 0.25 0.00 -0.18 -0.04 1.67 1.70 1nd4A1 ARG 239 HD2 0.06 -0.04 0.09 -0.04 3.22 3.29 1nd4A1 ARG 239 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1nd4A1 PHE 240 H 0.32 0.49 -0.32 -0.55 8.34 8.28 1nd4A1 PHE 240 HA 0.10 0.05 0.35 -0.75 4.62 4.36 1nd4A1 PHE 240 HB2 0.08 -0.02 0.08 -0.04 3.15 3.26 1nd4A1 PHE 240 HB3 0.07 0.15 0.13 -0.04 3.06 3.37 1nd4A1 PHE 240 HD2 0.01 0.08 -0.06 -0.04 7.28 7.27 1nd4A1 PHE 240 HE2 -0.13 -0.02 -0.33 -0.04 7.38 6.87 1nd4A1 PHE 240 HZ -0.27 -0.01 -0.12 -0.04 7.32 6.88 1nd4A1 LEU 241 H 0.16 0.38 -0.29 -0.55 8.37 8.07 1nd4A1 LEU 241 HA -0.18 -0.03 0.39 -0.75 4.35 3.78 1nd4A1 LEU 241 HB2 0.07 0.20 0.20 -0.04 1.64 2.07 1nd4A1 LEU 241 HB3 0.05 0.08 0.04 -0.04 1.64 1.77 1nd4A1 LEU 241 HG 0.23 0.17 0.09 -0.04 1.64 2.09 1nd4A1 LEU 241 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 1nd4A1 LEU 241 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.86 1nd4A1 VAL 242 H 0.01 0.46 -0.13 -0.55 8.24 8.03 1nd4A1 VAL 242 HA -0.01 0.03 0.36 -0.75 4.13 3.75 1nd4A1 VAL 242 HB 0.01 0.10 0.17 -0.04 2.12 2.36 1nd4A1 VAL 242 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1nd4A1 VAL 242 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 1nd4A1 LEU 243 H -0.04 0.57 -0.13 -0.55 8.37 8.22 1nd4A1 LEU 243 HA -0.04 0.03 0.38 -0.75 4.35 3.96 1nd4A1 LEU 243 HB2 -0.05 0.08 0.09 -0.04 1.64 1.72 1nd4A1 LEU 243 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 1nd4A1 LEU 243 HG 0.05 0.14 0.04 -0.04 1.64 1.83 1nd4A1 LEU 243 HD13 0.11 -0.04 -0.14 -0.04 0.93 0.82 1nd4A1 LEU 243 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1nd4A1 TYR 244 H -0.23 0.51 -0.17 -0.55 8.29 7.85 1nd4A1 TYR 244 HA -0.25 0.04 0.51 -0.75 4.56 4.10 1nd4A1 TYR 244 HB2 -0.97 -0.05 0.07 -0.04 3.06 2.07 1nd4A1 TYR 244 HB3 -0.53 0.00 0.12 -0.04 2.98 2.53 1nd4A1 TYR 244 HD2 -0.18 0.01 -0.11 -0.04 7.15 6.82 1nd4A1 TYR 244 HE2 -0.12 -0.03 -0.25 -0.04 6.85 6.42 1nd4A1 GLY 245 H -0.09 0.41 -0.20 -0.55 8.43 8.01 1nd4A1 GLY 245 HA2 -0.11 0.07 0.21 -0.51 4.01 3.67 1nd4A1 GLY 245 HA3 -0.25 0.16 0.89 -0.51 4.01 4.30 1nd4A1 ILE 246 H 0.01 0.69 0.15 -0.55 8.25 8.54 1nd4A1 ILE 246 HA 0.05 0.13 0.93 -0.75 4.18 4.54 1nd4A1 ILE 246 HB 0.10 0.02 0.05 -0.04 1.89 2.01 1nd4A1 ILE 246 HG12 0.13 0.02 -0.07 -0.04 1.49 1.53 1nd4A1 ILE 246 HG13 0.26 0.10 -0.48 -0.04 1.21 1.04 1nd4A1 ILE 246 HG23 0.13 -0.03 -0.33 -0.04 0.93 0.65 1nd4A1 ILE 246 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.65 1nd4A1 ALA 247 H 0.04 0.15 0.07 -0.55 8.40 8.11 1nd4A1 ALA 247 HA 0.03 0.20 0.73 -0.75 4.34 4.54 1nd4A1 ALA 247 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1nd4A1 ALA 248 H 0.07 0.03 -0.10 -0.55 8.40 7.85 1nd4A1 ALA 248 HA 0.05 0.26 0.84 -0.75 4.34 4.73 1nd4A1 ALA 248 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1nd4A1 PRO 249 HA 0.25 -0.03 0.32 -0.51 4.44 4.47 1nd4A1 PRO 249 HB2 0.10 -0.02 -0.00 -0.04 2.28 2.32 1nd4A1 PRO 249 HB3 0.16 0.02 -0.04 -0.04 2.02 2.12 1nd4A1 PRO 249 HG2 0.08 0.06 -0.02 -0.04 2.03 2.10 1nd4A1 PRO 249 HG3 0.10 0.08 -0.09 -0.04 2.03 2.08 1nd4A1 PRO 249 HD2 0.06 0.11 0.06 -0.04 3.68 3.87 1nd4A1 PRO 249 HD3 0.07 0.27 -0.43 -0.04 3.65 3.51 1nd4A1 ASP 250 H 0.21 0.13 0.12 -0.55 8.40 8.32 1nd4A1 ASP 250 HA -0.04 0.20 0.71 -0.75 4.63 4.75 1nd4A1 ASP 250 HB2 -0.22 0.15 0.17 -0.04 2.71 2.77 1nd4A1 ASP 250 HB3 -0.86 -0.08 0.27 -0.04 2.70 1.99 1nd4A1 SER 251 H 0.02 0.42 0.07 -0.55 8.46 8.42 1nd4A1 SER 251 HA 0.06 0.04 0.28 -0.75 4.49 4.12 1nd4A1 SER 251 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 1nd4A1 SER 251 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 1nd4A1 GLN 252 H -0.02 0.09 -0.23 -0.55 8.47 7.76 1nd4A1 GLN 252 HA 0.02 0.14 0.46 -0.75 4.36 4.23 1nd4A1 GLN 252 HB2 -0.05 -0.08 0.09 -0.04 2.15 2.08 1nd4A1 GLN 252 HB3 -0.03 0.11 -0.04 -0.04 2.02 2.02 1nd4A1 GLN 252 HG2 -0.00 0.06 0.02 -0.04 2.40 2.43 1nd4A1 GLN 252 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1nd4A1 GLN 252 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 1nd4A1 GLN 252 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1nd4A1 ARG 253 H -0.10 0.10 -0.09 -0.55 8.46 7.81 1nd4A1 ARG 253 HA 0.07 0.15 0.48 -0.75 4.34 4.29 1nd4A1 ARG 253 HB2 -0.48 0.05 0.17 -0.04 1.90 1.59 1nd4A1 ARG 253 HB3 0.12 -0.06 0.01 -0.04 1.80 1.82 1nd4A1 ARG 253 HG2 0.03 0.06 0.09 -0.04 1.67 1.81 1nd4A1 ARG 253 HG3 -0.12 -0.02 0.08 -0.04 1.67 1.57 1nd4A1 ARG 253 HD2 -0.40 -0.00 0.08 -0.04 3.22 2.85 1nd4A1 ARG 253 HD3 0.01 -0.08 0.07 -0.04 3.22 3.18 1nd4A1 ILE 254 H 0.04 0.49 -0.17 -0.55 8.25 8.07 1nd4A1 ILE 254 HA 0.31 -0.01 0.38 -0.75 4.18 4.10 1nd4A1 ILE 254 HB 0.12 0.08 0.09 -0.04 1.89 2.14 1nd4A1 ILE 254 HG12 0.38 -0.05 -0.07 -0.04 1.49 1.71 1nd4A1 ILE 254 HG13 0.28 0.08 -0.05 -0.04 1.21 1.48 1nd4A1 ILE 254 HG23 0.12 0.01 -0.16 -0.04 0.93 0.86 1nd4A1 ILE 254 HD13 0.22 -0.01 -0.18 -0.04 0.88 0.87 1nd4A1 ALA 255 H 0.10 0.55 -0.16 -0.55 8.40 8.34 1nd4A1 ALA 255 HA 0.09 -0.00 0.36 -0.75 4.34 4.03 1nd4A1 ALA 255 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1nd4A1 PHE 256 H 0.17 0.42 -0.28 -0.55 8.34 8.10 1nd4A1 PHE 256 HA -0.07 0.06 0.42 -0.75 4.62 4.28 1nd4A1 PHE 256 HB2 -0.15 0.12 0.13 -0.04 3.15 3.20 1nd4A1 PHE 256 HB3 -0.27 -0.02 0.23 -0.04 3.06 2.96 1nd4A1 PHE 256 HD2 -0.97 -0.02 -0.10 -0.04 7.28 6.15 1nd4A1 PHE 256 HE2 -0.41 0.05 -0.09 -0.04 7.38 6.89 1nd4A1 PHE 256 HZ -0.18 -0.04 -0.06 -0.04 7.32 7.01 1nd4A1 TYR 257 H 0.20 0.59 -0.07 -0.55 8.29 8.45 1nd4A1 TYR 257 HA -0.25 0.04 0.29 -0.75 4.56 3.88 1nd4A1 TYR 257 HB2 0.12 0.09 0.10 -0.04 3.06 3.32 1nd4A1 TYR 257 HB3 0.05 0.01 0.08 -0.04 2.98 3.08 1nd4A1 TYR 257 HD2 0.15 0.15 -0.06 -0.04 7.15 7.34 1nd4A1 TYR 257 HE2 0.19 -0.03 0.00 -0.04 6.85 6.98 1nd4A1 ARG 258 H 0.10 0.46 -0.26 -0.55 8.46 8.21 1nd4A1 ARG 258 HA 0.08 0.04 0.34 -0.75 4.34 4.05 1nd4A1 ARG 258 HB2 0.09 0.09 0.07 -0.04 1.90 2.11 1nd4A1 ARG 258 HB3 0.08 -0.06 -0.02 -0.04 1.80 1.76 1nd4A1 ARG 258 HG2 0.07 -0.02 -0.11 -0.04 1.67 1.56 1nd4A1 ARG 258 HG3 0.11 0.05 -0.06 -0.04 1.67 1.73 1nd4A1 ARG 258 HD2 0.07 -0.02 -0.12 -0.04 3.22 3.11 1nd4A1 ARG 258 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.14 1nd4A1 LEU 259 H -0.02 0.40 -0.31 -0.55 8.37 7.89 1nd4A1 LEU 259 HA 0.07 -0.00 0.41 -0.75 4.35 4.08 1nd4A1 LEU 259 HB2 0.00 0.24 0.17 -0.04 1.64 2.01 1nd4A1 LEU 259 HB3 -0.15 0.07 0.05 -0.04 1.64 1.57 1nd4A1 LEU 259 HG -0.05 -0.05 -0.02 -0.04 1.64 1.48 1nd4A1 LEU 259 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 1nd4A1 LEU 259 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1nd4A1 LEU 260 H -0.27 0.52 -0.11 -0.55 8.37 7.96 1nd4A1 LEU 260 HA 0.06 0.02 0.35 -0.75 4.35 4.03 1nd4A1 LEU 260 HB2 -0.62 0.03 0.06 -0.04 1.64 1.07 1nd4A1 LEU 260 HB3 -0.14 0.10 0.12 -0.04 1.64 1.67 1nd4A1 LEU 260 HG 0.12 0.02 -0.24 -0.04 1.64 1.50 1nd4A1 LEU 260 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 1nd4A1 LEU 260 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1nd4A1 ASP 261 H 0.08 0.43 -0.32 -0.55 8.40 8.04 1nd4A1 ASP 261 HA 0.27 0.00 0.33 -0.75 4.63 4.49 1nd4A1 ASP 261 HB2 0.08 0.09 0.12 -0.04 2.71 2.95 1nd4A1 ASP 261 HB3 0.09 0.10 0.02 -0.04 2.70 2.87 1nd4A1 GLU 262 H 0.13 0.41 -0.68 -0.55 8.60 7.92 1nd4A1 GLU 262 HA -0.02 0.05 0.40 -0.75 4.29 3.96 1nd4A1 GLU 262 HB2 -0.31 0.17 0.03 -0.04 2.09 1.94 1nd4A1 GLU 262 HB3 -0.31 -0.08 0.02 -0.04 1.99 1.58 1nd4A1 GLU 262 HG2 0.05 0.21 0.15 -0.04 2.34 2.71 1nd4A1 GLU 262 HG3 -0.16 -0.08 0.05 -0.04 2.34 2.11 1nd4A1 PHE 263 H 0.38 0.50 -0.34 -0.55 8.34 8.33 1nd4A1 PHE 263 HA -0.10 0.08 0.64 -0.75 4.62 4.49 1nd4A1 PHE 263 HB2 -0.15 0.13 0.06 -0.04 3.15 3.15 1nd4A1 PHE 263 HB3 -0.31 -0.05 0.13 -0.04 3.06 2.79 1nd4A1 PHE 263 HD2 -0.03 0.15 0.04 -0.04 7.28 7.40 1nd4A1 PHE 263 HE2 0.01 0.01 -0.13 -0.04 7.38 7.23 1nd4A1 PHE 263 HZ 0.08 -0.13 -0.45 -0.04 7.32 6.78 1nd4A1 PHE 264 H 0.28 0.37 -0.46 -0.55 8.34 7.97 1nd4A1 PHE 264 HA 0.05 0.24 0.75 -0.75 4.62 4.90 1nd4A1 PHE 264 HB2 0.05 0.05 0.04 -0.04 3.15 3.25 1nd4A1 PHE 264 HB3 0.03 -0.02 0.01 -0.04 3.06 3.04 1nd4A1 PHE 264 HD2 0.07 0.03 -0.12 -0.04 7.28 7.22 1nd4A1 PHE 264 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.22 1nd4A1 PHE 264 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15