============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 7 1.040 -1.323 23.212 -38.414 -99.200 -91.000 TRP6 7 1.020 -1.925 23.872 -40.602 -99.200 -91.000 TYR 18 0.840 -8.850 28.336 -15.324 -99.200 -91.000 TRP 26 1.040 -15.264 16.092 -22.789 -99.200 -91.000 TRP6 26 1.020 -17.154 16.427 -24.195 -99.200 -91.000 PHE 28 1.000 -12.386 24.445 -22.937 -99.200 -91.000 TYR 61 0.840 -24.077 12.639 -30.137 -99.200 -91.000 PHE 70 1.000 -15.115 8.385 -24.909 -99.200 -91.000 PHE 75 1.000 -13.644 16.131 -33.770 -99.200 -91.000 TYR 77 0.840 -24.114 18.378 -30.540 -99.200 -91.000 TYR 90 0.840 -24.335 26.934 -25.397 -99.200 -91.000 TYR 92 0.840 -15.732 26.050 -19.853 -99.200 -91.000 TYR 101 0.840 -27.187 24.514 -32.344 -99.200 -91.000 TYR 105 0.840 -27.189 34.166 -31.705 -99.200 -91.000 TYR 113 0.840 -15.638 11.050 -36.192 -99.200 -91.000 TYR 118 0.840 -2.774 2.143 -29.414 -99.200 -91.000 HIS 142 0.900 2.452 10.049 -14.885 -99.200 -91.000 PHE 145 1.000 0.355 17.460 -19.273 -99.200 -91.000 PHE 146 1.000 -0.574 21.312 -10.997 -99.200 -91.000 TYR 148 0.840 6.448 22.022 -20.642 -99.200 -91.000 TYR 153 0.840 5.893 15.786 -19.450 -99.200 -91.000 TYR 154 0.840 11.144 10.139 -21.786 -99.200 -91.000 HIS 164 0.900 -5.617 17.133 -20.519 -99.200 -91.000 TYR 171 0.840 5.745 18.083 -37.904 -99.200 -91.000 TYR 179 0.840 8.958 20.889 -30.493 -99.200 -91.000 TRP 180 1.040 4.230 14.268 -31.198 -99.200 -91.000 TRP6 180 1.020 3.626 14.249 -33.497 -99.200 -91.000 TRP 186 1.040 -5.359 21.756 -17.639 -99.200 -91.000 TRP6 186 1.020 -3.698 20.331 -16.735 -99.200 -91.000 HIS 188 0.900 -2.559 34.042 -20.661 -99.200 -91.000 PHE 190 1.000 0.536 23.126 -18.874 -99.200 -91.000 TYR 195 0.840 -0.127 26.789 -27.595 -99.200 -91.000 HIS 205 0.900 6.987 10.155 -22.873 -99.200 -91.000 PHE 211 1.000 -10.022 8.474 -28.755 -99.200 -91.000 TYR 214 0.840 -7.764 14.436 -40.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npzB1 LEU 251 HA 0.04 -0.01 0.16 -0.75 4.35 3.79 1npzB1 LEU 251 HB2 0.02 -0.07 -0.04 -0.04 1.64 1.51 1npzB1 LEU 251 HB3 0.09 0.09 -0.09 -0.04 1.64 1.69 1npzB1 LEU 251 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1npzB1 LEU 251 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.78 1npzB1 LEU 251 HD23 0.07 0.00 0.01 -0.04 0.89 0.94 1npzB1 PRO 252 HA -0.00 0.04 0.50 -0.51 4.44 4.46 1npzB1 PRO 252 HB2 -0.09 0.07 0.10 -0.04 2.28 2.32 1npzB1 PRO 252 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1npzB1 PRO 252 HG2 -0.02 -0.02 -0.10 -0.04 2.03 1.85 1npzB1 PRO 252 HG3 -0.10 0.08 0.04 -0.04 2.03 2.01 1npzB1 PRO 252 HD2 0.08 0.07 0.11 -0.04 3.68 3.90 1npzB1 PRO 252 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 1npzB1 ASP 253 H -0.01 0.11 0.18 -0.55 8.40 8.12 1npzB1 ASP 253 HA 0.03 0.13 0.46 -0.75 4.63 4.49 1npzB1 ASP 253 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.71 1npzB1 ASP 253 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.60 1npzB1 SER 254 H -0.08 0.15 -0.14 -0.55 8.46 7.84 1npzB1 SER 254 HA -0.27 0.21 0.49 -0.75 4.49 4.16 1npzB1 SER 254 HB2 -0.15 0.08 0.22 -0.04 3.95 4.06 1npzB1 SER 254 HB3 -0.09 -0.03 -0.15 -0.04 3.93 3.62 1npzB1 VAL 255 H -0.65 0.57 0.35 -0.55 8.24 7.96 1npzB1 VAL 255 HA -0.43 0.16 0.74 -0.75 4.13 3.85 1npzB1 VAL 255 HB -0.68 0.08 0.01 -0.04 2.12 1.49 1npzB1 VAL 255 HG13 -0.48 0.02 -0.25 -0.04 0.97 0.21 1npzB1 VAL 255 HG23 -0.72 -0.01 -0.13 -0.04 0.95 0.05 1npzB1 ASP 256 H -0.41 0.28 0.02 -0.55 8.40 7.75 1npzB1 ASP 256 HA -0.10 0.18 0.84 -0.75 4.63 4.80 1npzB1 ASP 256 HB2 -0.10 0.08 -0.10 -0.04 2.71 2.55 1npzB1 ASP 256 HB3 -0.13 0.01 0.17 -0.04 2.70 2.70 1npzB1 TRP 257 H 0.07 0.77 0.25 -0.55 7.97 8.52 1npzB1 TRP 257 HA -0.02 0.10 0.44 -0.75 4.62 4.38 1npzB1 TRP 257 HB2 0.02 0.08 0.15 -0.04 3.23 3.43 1npzB1 TRP 257 HB3 0.01 -0.02 0.04 -0.04 3.23 3.22 1npzB1 TRP 257 HD1 0.02 -0.02 -0.24 -0.04 7.22 6.94 1npzB1 TRP 257 HE1 0.00 0.51 -0.06 -0.04 10.20 10.61 1npzB1 TRP 257 HE3 -0.01 -0.13 0.05 -0.04 7.59 7.47 1npzB1 TRP 257 HZ2 -0.02 0.17 -0.29 -0.04 7.44 7.25 1npzB1 TRP 257 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.08 1npzB1 TRP 257 HH2 -0.02 0.06 -0.11 -0.04 7.19 7.08 1npzB1 ARG 258 H 0.08 0.09 -0.39 -0.55 8.46 7.68 1npzB1 ARG 258 HA 0.11 0.06 0.48 -0.75 4.34 4.23 1npzB1 ARG 258 HB2 -0.05 -0.02 -0.01 -0.04 1.90 1.78 1npzB1 ARG 258 HB3 -0.00 0.07 -0.00 -0.04 1.80 1.82 1npzB1 ARG 258 HG2 0.09 0.07 -0.05 -0.04 1.67 1.75 1npzB1 ARG 258 HG3 0.04 -0.06 -0.05 -0.04 1.67 1.56 1npzB1 ARG 258 HD2 -0.29 0.05 -0.06 -0.04 3.22 2.88 1npzB1 ARG 258 HD3 -0.84 0.00 -0.09 -0.04 3.22 2.25 1npzB1 GLU 259 H -0.03 0.37 -0.18 -0.55 8.60 8.22 1npzB1 GLU 259 HA -0.01 0.07 0.41 -0.75 4.29 4.00 1npzB1 GLU 259 HB2 -0.10 0.21 0.16 -0.04 2.09 2.32 1npzB1 GLU 259 HB3 -0.06 0.01 0.07 -0.04 1.99 1.97 1npzB1 GLU 259 HG2 -0.04 0.01 0.04 -0.04 2.34 2.30 1npzB1 GLU 259 HG3 -0.06 -0.09 0.04 -0.04 2.34 2.18 1npzB1 LYS 260 H 0.07 0.17 -0.60 -0.55 8.42 7.50 1npzB1 LYS 260 HA 0.04 0.19 0.75 -0.75 4.32 4.54 1npzB1 LYS 260 HB2 0.32 0.04 0.07 -0.04 1.87 2.26 1npzB1 LYS 260 HB3 0.16 0.05 0.13 -0.04 1.79 2.09 1npzB1 LYS 260 HG2 -0.08 0.03 -0.21 -0.04 1.46 1.16 1npzB1 LYS 260 HG3 -0.19 -0.03 -0.05 -0.04 1.46 1.15 1npzB1 LYS 260 HD2 -0.65 0.01 -0.02 -0.04 1.69 1.00 1npzB1 LYS 260 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 1npzB1 LYS 260 HE2 -0.15 -0.00 -0.03 -0.04 2.99 2.77 1npzB1 LYS 260 HE3 -0.35 -0.07 -0.03 -0.04 2.99 2.50 1npzB1 GLY 261 H 0.08 0.36 -0.33 -0.55 8.43 7.99 1npzB1 GLY 261 HA2 0.07 0.01 0.31 -0.51 4.01 3.89 1npzB1 GLY 261 HA3 0.06 0.10 0.41 -0.51 4.01 4.07 1npzB1 CYS 262 H 0.18 0.30 -0.15 -0.55 8.50 8.28 1npzB1 CYS 262 HA 0.06 0.22 0.76 -0.75 4.58 4.87 1npzB1 CYS 262 HB2 0.27 0.00 0.05 -0.04 2.97 3.25 1npzB1 CYS 262 HB3 -0.05 -0.07 0.22 -0.04 2.97 3.04 1npzB1 VAL 263 H 0.10 0.15 -0.23 -0.55 8.24 7.71 1npzB1 VAL 263 HA 0.07 0.17 0.91 -0.75 4.13 4.53 1npzB1 VAL 263 HB 0.15 -0.05 -0.03 -0.04 2.12 2.15 1npzB1 VAL 263 HG13 0.19 0.06 -0.11 -0.04 0.97 1.07 1npzB1 VAL 263 HG23 0.18 0.02 -0.43 -0.04 0.95 0.68 1npzB1 THR 264 H 0.06 0.10 0.02 -0.55 8.28 7.91 1npzB1 THR 264 HA 0.06 0.13 0.45 -0.75 4.39 4.28 1npzB1 THR 264 HB 0.04 -0.06 0.08 -0.04 4.32 4.33 1npzB1 THR 264 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 1npzB1 GLU 265 H 0.04 0.05 0.11 -0.55 8.60 8.25 1npzB1 GLU 265 HA 0.08 0.07 0.40 -0.75 4.29 4.08 1npzB1 GLU 265 HB2 0.01 -0.04 0.00 -0.04 2.09 2.02 1npzB1 GLU 265 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1npzB1 GLU 265 HG2 0.05 0.05 0.06 -0.04 2.34 2.46 1npzB1 GLU 265 HG3 0.04 -0.06 0.13 -0.04 2.34 2.41 1npzB1 VAL 266 H 0.04 0.13 0.17 -0.55 8.24 8.03 1npzB1 VAL 266 HA -0.11 0.06 0.45 -0.75 4.13 3.78 1npzB1 VAL 266 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 1npzB1 VAL 266 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.62 1npzB1 VAL 266 HG23 -0.34 0.01 0.07 -0.04 0.95 0.65 1npzB1 LYS 267 H -0.22 0.14 0.18 -0.55 8.42 7.97 1npzB1 LYS 267 HA -0.13 0.19 0.72 -0.75 4.32 4.35 1npzB1 LYS 267 HB2 -0.85 -0.04 0.01 -0.04 1.87 0.95 1npzB1 LYS 267 HB3 -0.41 -0.05 0.05 -0.04 1.79 1.33 1npzB1 LYS 267 HG2 -0.07 0.10 -0.01 -0.04 1.46 1.44 1npzB1 LYS 267 HG3 0.11 -0.06 -0.01 -0.04 1.46 1.46 1npzB1 LYS 267 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1npzB1 LYS 267 HD3 -0.04 0.15 -0.37 -0.04 1.68 1.38 1npzB1 LYS 267 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.90 1npzB1 LYS 267 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.90 1npzB1 TYR 268 H -0.12 0.24 0.06 -0.55 8.29 7.93 1npzB1 TYR 268 HA -0.14 0.11 0.74 -0.75 4.56 4.52 1npzB1 TYR 268 HB2 -0.07 -0.02 -0.11 -0.04 3.06 2.82 1npzB1 TYR 268 HB3 -0.05 0.04 0.11 -0.04 2.98 3.04 1npzB1 TYR 268 HD2 0.03 0.04 -0.27 -0.04 7.15 6.90 1npzB1 TYR 268 HE2 0.00 0.07 -0.03 -0.04 6.85 6.85 1npzB1 GLN 269 H -0.35 0.60 0.23 -0.55 8.47 8.40 1npzB1 GLN 269 HA -0.15 0.03 0.49 -0.75 4.36 3.97 1npzB1 GLN 269 HB2 0.15 -0.06 0.14 -0.04 2.15 2.33 1npzB1 GLN 269 HB3 -0.19 -0.04 0.09 -0.04 2.02 1.83 1npzB1 GLN 269 HG2 0.02 0.19 0.23 -0.04 2.40 2.79 1npzB1 GLN 269 HG3 -0.15 0.22 -0.03 -0.04 2.39 2.39 1npzB1 GLN 269 HE21 0.16 -0.16 0.07 -0.04 6.97 7.00 1npzB1 GLN 269 HE22 -0.00 0.21 0.02 -0.04 7.69 7.88 1npzB1 GLY 270 H -1.26 0.01 -0.14 -0.55 8.43 6.50 1npzB1 GLY 270 HA2 -0.58 0.04 0.28 -0.51 4.01 3.24 1npzB1 GLY 270 HA3 -0.18 0.10 0.41 -0.51 4.01 3.83 1npzB1 SER 271 H -0.05 0.17 0.12 -0.55 8.46 8.16 1npzB1 SER 271 HA -0.09 0.13 0.60 -0.75 4.49 4.38 1npzB1 SER 271 HB2 -0.03 0.04 0.21 -0.04 3.95 4.14 1npzB1 SER 271 HB3 -0.04 0.01 0.21 -0.04 3.93 4.07 1npzB1 CYS 272 H -0.02 0.50 -0.58 -0.55 8.50 7.85 1npzB1 CYS 272 HA 0.02 0.16 0.80 -0.75 4.58 4.80 1npzB1 CYS 272 HB2 0.00 0.28 -0.20 -0.04 2.97 3.01 1npzB1 CYS 272 HB3 0.16 0.15 0.06 -0.04 2.97 3.30 1npzB1 GLY 273 H 0.06 0.51 0.19 -0.55 8.43 8.65 1npzB1 GLY 273 HA2 0.09 0.08 0.57 -0.51 4.01 4.24 1npzB1 GLY 273 HA3 0.10 0.16 0.40 -0.51 4.01 4.16 1npzB1 ALA 274 H 0.12 0.64 -0.33 -0.55 8.40 8.29 1npzB1 ALA 274 HA -0.29 0.19 0.59 -0.75 4.34 4.08 1npzB1 ALA 274 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.23 1npzB1 CYS 275 H 0.18 0.21 -0.41 -0.55 8.50 7.94 1npzB1 CYS 275 HA 0.21 0.08 0.41 -0.75 4.58 4.52 1npzB1 CYS 275 HB2 0.26 0.30 0.19 -0.04 2.97 3.68 1npzB1 CYS 275 HB3 0.41 0.06 0.15 -0.04 2.97 3.55 1npzB1 TRP 276 H 0.32 0.17 -0.21 -0.55 7.97 7.71 1npzB1 TRP 276 HA -0.07 0.07 0.28 -0.75 4.62 4.14 1npzB1 TRP 276 HB2 -0.11 -0.06 -0.44 -0.04 3.23 2.58 1npzB1 TRP 276 HB3 -0.08 0.13 -0.09 -0.04 3.23 3.15 1npzB1 TRP 276 HD1 -0.06 0.09 0.05 -0.04 7.22 7.27 1npzB1 TRP 276 HE1 -0.08 0.47 -0.05 -0.04 10.20 10.50 1npzB1 TRP 276 HE3 -0.17 0.00 -0.51 -0.04 7.59 6.87 1npzB1 TRP 276 HZ2 -0.11 -0.03 -0.05 -0.04 7.44 7.21 1npzB1 TRP 276 HZ3 -0.19 0.02 -0.09 -0.04 7.13 6.83 1npzB1 TRP 276 HH2 -0.17 0.33 -0.19 -0.04 7.19 7.13 1npzB1 ALA 277 H -1.52 0.16 -0.41 -0.55 8.40 6.09 1npzB1 ALA 277 HA -0.78 0.08 0.40 -0.75 4.34 3.28 1npzB1 ALA 277 HB3 -1.39 0.04 0.03 -0.04 1.41 0.05 1npzB1 PHE 278 H -0.42 0.49 -0.09 -0.55 8.34 7.76 1npzB1 PHE 278 HA -0.24 0.00 0.47 -0.75 4.62 4.10 1npzB1 PHE 278 HB2 -0.20 0.12 0.13 -0.04 3.15 3.15 1npzB1 PHE 278 HB3 -0.18 0.02 -0.06 -0.04 3.06 2.80 1npzB1 PHE 278 HD2 -0.24 0.05 -0.07 -0.04 7.28 6.98 1npzB1 PHE 278 HE2 -0.49 0.01 -0.03 -0.04 7.38 6.82 1npzB1 PHE 278 HZ -1.96 0.03 -0.08 -0.04 7.32 5.26 1npzB1 SER 279 H -0.05 0.59 -0.19 -0.55 8.46 8.25 1npzB1 SER 279 HA -0.03 0.03 0.21 -0.75 4.49 3.95 1npzB1 SER 279 HB2 -0.06 0.05 -0.35 -0.04 3.95 3.55 1npzB1 SER 279 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 1npzB1 ALA 280 H -0.14 0.46 -0.24 -0.55 8.40 7.94 1npzB1 ALA 280 HA 0.01 0.05 0.41 -0.75 4.34 4.06 1npzB1 ALA 280 HB3 -0.32 -0.00 0.07 -0.04 1.41 1.12 1npzB1 VAL 281 H -0.13 0.54 -0.11 -0.55 8.24 8.00 1npzB1 VAL 281 HA 0.02 0.04 0.31 -0.75 4.13 3.75 1npzB1 VAL 281 HB -0.04 -0.10 -0.07 -0.04 2.12 1.87 1npzB1 VAL 281 HG13 -0.16 0.02 -0.31 -0.04 0.97 0.47 1npzB1 VAL 281 HG23 -0.09 0.04 0.01 -0.04 0.95 0.86 1npzB1 GLY 282 H 0.00 0.55 -0.26 -0.55 8.43 8.18 1npzB1 GLY 282 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1npzB1 GLY 282 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 1npzB1 ALA 283 H 0.07 0.41 -0.25 -0.55 8.40 8.08 1npzB1 ALA 283 HA -0.02 0.06 0.38 -0.75 4.34 4.01 1npzB1 ALA 283 HB3 0.14 0.02 0.11 -0.04 1.41 1.64 1npzB1 LEU 284 H 0.09 0.42 -0.13 -0.55 8.37 8.20 1npzB1 LEU 284 HA -0.05 0.05 0.47 -0.75 4.35 4.07 1npzB1 LEU 284 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 1npzB1 LEU 284 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1npzB1 LEU 284 HG 0.00 -0.02 -0.13 -0.04 1.64 1.45 1npzB1 LEU 284 HD13 -0.05 0.05 -0.03 -0.04 0.93 0.86 1npzB1 LEU 284 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 1npzB1 GLU 285 H 0.01 0.76 -0.05 -0.55 8.60 8.76 1npzB1 GLU 285 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1npzB1 GLU 285 HB2 0.01 0.18 0.18 -0.04 2.09 2.42 1npzB1 GLU 285 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 1npzB1 GLU 285 HG2 0.02 0.17 0.16 -0.04 2.34 2.65 1npzB1 GLU 285 HG3 0.01 0.20 0.10 -0.04 2.34 2.61 1npzB1 ALA 286 H -0.06 0.35 -0.29 -0.55 8.40 7.86 1npzB1 ALA 286 HA -0.07 0.08 0.60 -0.75 4.34 4.19 1npzB1 ALA 286 HB3 -0.24 0.05 0.21 -0.04 1.41 1.39 1npzB1 GLN 287 H -0.10 0.35 -0.07 -0.55 8.47 8.11 1npzB1 GLN 287 HA -0.12 0.09 0.53 -0.75 4.36 4.11 1npzB1 GLN 287 HB2 -0.07 0.08 0.16 -0.04 2.15 2.28 1npzB1 GLN 287 HB3 -0.06 -0.18 0.07 -0.04 2.02 1.80 1npzB1 GLN 287 HG2 -0.12 0.19 0.12 -0.04 2.40 2.55 1npzB1 GLN 287 HG3 -0.08 0.06 -0.05 -0.04 2.39 2.28 1npzB1 GLN 287 HE21 -0.28 0.37 -0.04 -0.04 6.97 6.98 1npzB1 GLN 287 HE22 -0.22 0.01 -0.01 -0.04 7.69 7.44 1npzB1 LEU 288 H -0.04 0.54 -0.13 -0.55 8.37 8.20 1npzB1 LEU 288 HA -0.01 -0.03 0.42 -0.75 4.35 3.97 1npzB1 LEU 288 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 1npzB1 LEU 288 HB3 -0.00 0.16 0.22 -0.04 1.64 1.98 1npzB1 LEU 288 HG 0.01 0.11 -0.09 -0.04 1.64 1.63 1npzB1 LEU 288 HD13 0.01 -0.03 0.11 -0.04 0.93 0.98 1npzB1 LEU 288 HD23 0.02 -0.06 0.02 -0.04 0.89 0.83 1npzB1 LYS 289 H -0.02 0.40 -0.12 -0.55 8.42 8.12 1npzB1 LYS 289 HA 0.01 0.09 0.29 -0.75 4.32 3.96 1npzB1 LYS 289 HB2 0.02 -0.03 0.02 -0.04 1.87 1.83 1npzB1 LYS 289 HB3 -0.01 0.13 0.18 -0.04 1.79 2.05 1npzB1 LYS 289 HG2 0.06 0.08 -0.28 -0.04 1.46 1.28 1npzB1 LYS 289 HG3 0.04 -0.01 -0.41 -0.04 1.46 1.04 1npzB1 LYS 289 HD2 0.03 -0.23 -0.30 -0.04 1.69 1.15 1npzB1 LYS 289 HD3 0.03 -0.09 -0.39 -0.04 1.68 1.20 1npzB1 LYS 289 HE2 0.05 0.08 -0.02 -0.04 2.99 3.06 1npzB1 LYS 289 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.92 1npzB1 LEU 290 H -0.05 0.54 -0.09 -0.55 8.37 8.23 1npzB1 LEU 290 HA 0.02 0.04 0.47 -0.75 4.35 4.13 1npzB1 LEU 290 HB2 -0.08 0.04 0.20 -0.04 1.64 1.76 1npzB1 LEU 290 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 1npzB1 LEU 290 HG -0.13 0.10 0.11 -0.04 1.64 1.68 1npzB1 LEU 290 HD13 -0.34 -0.03 0.04 -0.04 0.93 0.56 1npzB1 LEU 290 HD23 0.16 -0.02 0.03 -0.04 0.89 1.01 1npzB1 LYS 291 H -0.01 0.40 -0.28 -0.55 8.42 7.97 1npzB1 LYS 291 HA 0.00 0.17 0.95 -0.75 4.32 4.69 1npzB1 LYS 291 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1npzB1 LYS 291 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1npzB1 LYS 291 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 1npzB1 LYS 291 HG3 -0.00 0.01 0.14 -0.04 1.46 1.57 1npzB1 LYS 291 HD2 -0.01 -0.09 0.04 -0.04 1.69 1.59 1npzB1 LYS 291 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 1npzB1 LYS 291 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1npzB1 LYS 291 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.90 1npzB1 THR 292 H 0.01 0.32 -0.01 -0.55 8.28 8.04 1npzB1 THR 292 HA 0.01 0.17 0.94 -0.75 4.39 4.76 1npzB1 THR 292 HB 0.01 -0.07 0.18 -0.04 4.32 4.40 1npzB1 THR 292 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.01 1npzB1 GLY 293 H 0.02 0.50 0.13 -0.55 8.43 8.53 1npzB1 GLY 293 HA2 0.03 0.09 0.41 -0.51 4.01 4.02 1npzB1 GLY 293 HA3 0.02 0.02 0.48 -0.51 4.01 4.01 1npzB1 LYS 294 H 0.02 0.10 -0.57 -0.55 8.42 7.41 1npzB1 LYS 294 HA 0.02 0.18 1.00 -0.75 4.32 4.77 1npzB1 LYS 294 HB2 0.02 -0.00 -0.03 -0.04 1.87 1.82 1npzB1 LYS 294 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 1npzB1 LYS 294 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.36 1npzB1 LYS 294 HG3 0.02 0.17 -0.16 -0.04 1.46 1.45 1npzB1 LYS 294 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1npzB1 LYS 294 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1npzB1 LYS 294 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1npzB1 LYS 294 HE3 0.02 0.10 0.02 -0.04 2.99 3.09 1npzB1 LEU 295 H 0.03 0.19 0.12 -0.55 8.37 8.16 1npzB1 LEU 295 HA 0.02 0.19 0.87 -0.75 4.35 4.67 1npzB1 LEU 295 HB2 0.03 0.20 0.01 -0.04 1.64 1.84 1npzB1 LEU 295 HB3 0.03 -0.06 0.14 -0.04 1.64 1.71 1npzB1 LEU 295 HG 0.03 -0.14 -0.36 -0.04 1.64 1.13 1npzB1 LEU 295 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 1npzB1 LEU 295 HD23 0.05 0.09 -0.32 -0.04 0.89 0.66 1npzB1 VAL 296 H 0.02 0.32 0.08 -0.55 8.24 8.12 1npzB1 VAL 296 HA 0.03 0.13 0.86 -0.75 4.13 4.40 1npzB1 VAL 296 HB 0.03 0.05 -0.02 -0.04 2.12 2.15 1npzB1 VAL 296 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1npzB1 VAL 296 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 1npzB1 THR 297 H 0.03 0.13 0.12 -0.55 8.28 8.01 1npzB1 THR 297 HA 0.03 0.10 0.50 -0.75 4.39 4.26 1npzB1 THR 297 HB 0.03 0.06 0.02 -0.04 4.32 4.39 1npzB1 THR 297 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1npzB1 LEU 298 H 0.01 0.16 0.18 -0.55 8.37 8.17 1npzB1 LEU 298 HA 0.02 0.11 0.73 -0.75 4.35 4.45 1npzB1 LEU 298 HB2 -0.01 -0.06 0.00 -0.04 1.64 1.54 1npzB1 LEU 298 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 1npzB1 LEU 298 HG 0.02 0.12 0.01 -0.04 1.64 1.74 1npzB1 LEU 298 HD13 0.02 0.02 -0.14 -0.04 0.93 0.80 1npzB1 LEU 298 HD23 0.04 0.01 -0.28 -0.04 0.89 0.62 1npzB1 SER 299 H 0.00 0.70 0.05 -0.55 8.46 8.66 1npzB1 SER 299 HA -0.08 0.03 0.40 -0.75 4.49 4.10 1npzB1 SER 299 HB2 0.02 0.23 -0.36 -0.04 3.95 3.80 1npzB1 SER 299 HB3 -0.10 -0.09 0.11 -0.04 3.93 3.80 1npzB1 ALA 300 H -0.23 0.25 0.21 -0.55 8.40 8.09 1npzB1 ALA 300 HA -0.47 0.16 0.44 -0.75 4.34 3.71 1npzB1 ALA 300 HB3 -1.07 0.01 -0.02 -0.04 1.41 0.30 1npzB1 GLN 301 H -0.19 0.17 -0.11 -0.55 8.47 7.80 1npzB1 GLN 301 HA -0.16 0.01 0.37 -0.75 4.36 3.82 1npzB1 GLN 301 HB2 0.02 -0.11 0.03 -0.04 2.15 2.05 1npzB1 GLN 301 HB3 -0.36 0.21 -0.09 -0.04 2.02 1.74 1npzB1 GLN 301 HG2 0.05 0.32 0.05 -0.04 2.40 2.77 1npzB1 GLN 301 HG3 -0.05 -0.01 -0.11 -0.04 2.39 2.19 1npzB1 GLN 301 HE21 -0.10 0.36 0.14 -0.04 6.97 7.33 1npzB1 GLN 301 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 1npzB1 ASN 302 H -0.63 0.15 -0.35 -0.55 8.53 7.15 1npzB1 ASN 302 HA -0.67 0.01 0.32 -0.75 4.76 3.67 1npzB1 ASN 302 HB2 -0.43 0.02 0.07 -0.04 2.88 2.49 1npzB1 ASN 302 HB3 -0.19 0.25 0.05 -0.04 2.79 2.85 1npzB1 ASN 302 HD21 0.30 0.09 -0.04 -0.04 7.03 7.34 1npzB1 ASN 302 HD22 0.02 -0.06 0.05 -0.04 7.74 7.71 1npzB1 LEU 303 H -0.32 0.31 -0.48 -0.55 8.37 7.33 1npzB1 LEU 303 HA -0.32 0.05 0.49 -0.75 4.35 3.82 1npzB1 LEU 303 HB2 -0.50 0.13 0.13 -0.04 1.64 1.37 1npzB1 LEU 303 HB3 -0.23 -0.04 0.00 -0.04 1.64 1.33 1npzB1 LEU 303 HG -0.17 0.08 -0.00 -0.04 1.64 1.50 1npzB1 LEU 303 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 1npzB1 LEU 303 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1npzB1 VAL 304 H -0.30 0.37 -0.05 -0.55 8.24 7.71 1npzB1 VAL 304 HA 0.13 -0.02 0.34 -0.75 4.13 3.84 1npzB1 VAL 304 HB -0.13 0.09 0.16 -0.04 2.12 2.20 1npzB1 VAL 304 HG13 0.02 -0.04 -0.20 -0.04 0.97 0.70 1npzB1 VAL 304 HG23 -0.29 0.03 -0.08 -0.04 0.95 0.57 1npzB1 ASP 305 H -0.10 0.56 -0.18 -0.55 8.40 8.13 1npzB1 ASP 305 HA 0.03 0.09 0.43 -0.75 4.63 4.42 1npzB1 ASP 305 HB2 0.12 -0.07 -0.06 -0.04 2.71 2.66 1npzB1 ASP 305 HB3 0.11 0.06 -0.53 -0.04 2.70 2.30 1npzB1 CYS 306 H -0.14 0.33 -0.18 -0.55 8.50 7.96 1npzB1 CYS 306 HA -0.02 0.21 1.10 -0.75 4.58 5.12 1npzB1 CYS 306 HB2 -0.46 0.08 0.03 -0.04 2.97 2.58 1npzB1 CYS 306 HB3 0.05 -0.02 0.09 -0.04 2.97 3.05 1npzB1 SER 307 H -0.31 0.50 0.04 -0.55 8.46 8.13 1npzB1 SER 307 HA -0.31 0.08 0.71 -0.75 4.49 4.22 1npzB1 SER 307 HB2 -0.73 -0.02 0.14 -0.04 3.95 3.30 1npzB1 SER 307 HB3 -0.03 0.11 0.27 -0.04 3.93 4.23 1npzB1 THR 308 H 0.14 0.27 -0.16 -0.55 8.28 7.98 1npzB1 THR 308 HA 0.02 0.30 0.93 -0.75 4.39 4.89 1npzB1 THR 308 HB 0.02 -0.11 0.19 -0.04 4.32 4.38 1npzB1 THR 308 HG23 0.03 0.01 -0.34 -0.04 1.22 0.88 1npzB1 GLU 309 H 0.02 0.19 0.14 -0.55 8.60 8.41 1npzB1 GLU 309 HA -0.02 0.12 0.35 -0.75 4.29 3.99 1npzB1 GLU 309 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 1npzB1 GLU 309 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1npzB1 GLU 309 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.30 1npzB1 GLU 309 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.12 1npzB1 LYS 310 H -0.00 0.06 -0.30 -0.55 8.42 7.63 1npzB1 LYS 310 HA -0.14 0.09 0.42 -0.75 4.32 3.93 1npzB1 LYS 310 HB2 -0.11 0.02 0.08 -0.04 1.87 1.81 1npzB1 LYS 310 HB3 -0.08 -0.07 0.05 -0.04 1.79 1.66 1npzB1 LYS 310 HG2 -0.39 0.02 -0.04 -0.04 1.46 1.01 1npzB1 LYS 310 HG3 -1.41 0.04 -0.37 -0.04 1.46 -0.33 1npzB1 LYS 310 HD2 -0.28 0.01 0.06 -0.04 1.69 1.44 1npzB1 LYS 310 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.49 1npzB1 LYS 310 HE2 -0.38 0.00 -0.06 -0.04 2.99 2.51 1npzB1 LYS 310 HE3 -0.14 -0.00 -0.01 -0.04 2.99 2.80 1npzB1 TYR 311 H 0.08 0.39 -0.30 -0.55 8.29 7.91 1npzB1 TYR 311 HA 0.02 0.18 0.71 -0.75 4.56 4.72 1npzB1 TYR 311 HB2 -0.02 0.05 -0.13 -0.04 3.06 2.92 1npzB1 TYR 311 HB3 0.01 -0.06 0.03 -0.04 2.98 2.92 1npzB1 TYR 311 HD2 0.05 -0.07 -0.00 -0.04 7.15 7.09 1npzB1 TYR 311 HE2 0.15 0.03 -0.11 -0.04 6.85 6.88 1npzB1 GLY 312 H 0.00 0.31 -0.42 -0.55 8.43 7.78 1npzB1 GLY 312 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 1npzB1 GLY 312 HA3 0.08 0.04 0.46 -0.51 4.01 4.09 1npzB1 ASN 313 H -0.03 0.34 -0.33 -0.55 8.53 7.96 1npzB1 ASN 313 HA -0.44 0.16 0.88 -0.75 4.76 4.60 1npzB1 ASN 313 HB2 -0.22 0.40 0.12 -0.04 2.88 3.14 1npzB1 ASN 313 HB3 -0.90 -0.12 0.09 -0.04 2.79 1.81 1npzB1 ASN 313 HD21 -0.13 -0.09 -0.22 -0.04 7.03 6.55 1npzB1 ASN 313 HD22 -0.13 0.25 -0.06 -0.04 7.74 7.76 1npzB1 LYS 314 H -0.40 0.85 0.27 -0.55 8.42 8.59 1npzB1 LYS 314 HA -0.06 0.16 0.85 -0.75 4.32 4.52 1npzB1 LYS 314 HB2 -0.14 0.14 -0.14 -0.04 1.87 1.69 1npzB1 LYS 314 HB3 -0.06 -0.10 0.11 -0.04 1.79 1.71 1npzB1 LYS 314 HG2 -0.07 -0.01 -0.19 -0.04 1.46 1.16 1npzB1 LYS 314 HG3 -0.14 0.01 -0.53 -0.04 1.46 0.77 1npzB1 LYS 314 HD2 -0.11 0.07 -0.11 -0.04 1.69 1.50 1npzB1 LYS 314 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.48 1npzB1 LYS 314 HE2 -0.05 -0.02 -0.13 -0.04 2.99 2.75 1npzB1 LYS 314 HE3 -0.06 0.05 -0.11 -0.04 2.99 2.83 1npzB1 GLY 315 H 0.10 0.19 -0.14 -0.55 8.43 8.03 1npzB1 GLY 315 HA2 0.39 0.07 0.31 -0.51 4.01 4.27 1npzB1 GLY 315 HA3 0.13 0.05 0.35 -0.51 4.01 4.03 1npzB1 CYS 316 H 0.08 0.17 0.15 -0.55 8.50 8.36 1npzB1 CYS 316 HA 0.13 -0.03 0.24 -0.75 4.58 4.16 1npzB1 CYS 316 HB2 0.03 0.08 0.10 -0.04 2.97 3.14 1npzB1 CYS 316 HB3 0.03 0.02 0.17 -0.04 2.97 3.15 1npzB1 ASN 317 H 0.06 0.63 -0.41 -0.55 8.53 8.26 1npzB1 ASN 317 HA 0.01 0.13 0.85 -0.75 4.76 5.00 1npzB1 ASN 317 HB2 -0.02 0.16 0.12 -0.04 2.88 3.09 1npzB1 ASN 317 HB3 -0.04 -0.02 0.17 -0.04 2.79 2.86 1npzB1 ASN 317 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1npzB1 ASN 317 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 1npzB1 GLY 318 H 0.15 0.35 -0.44 -0.55 8.43 7.95 1npzB1 GLY 318 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 1npzB1 GLY 318 HA3 -0.18 0.24 0.87 -0.51 4.01 4.43 1npzB1 GLY 319 H -0.75 0.24 0.19 -0.55 8.43 7.56 1npzB1 GLY 319 HA2 -1.17 0.22 0.51 -0.51 4.01 3.06 1npzB1 GLY 319 HA3 -2.65 0.01 0.28 -0.51 4.01 1.14 1npzB1 PHE 320 H -0.62 0.28 0.07 -0.55 8.34 7.51 1npzB1 PHE 320 HA 0.03 0.19 0.87 -0.75 4.62 4.96 1npzB1 PHE 320 HB2 -0.09 -0.02 0.01 -0.04 3.15 3.00 1npzB1 PHE 320 HB3 0.13 -0.07 0.01 -0.04 3.06 3.10 1npzB1 PHE 320 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.17 1npzB1 PHE 320 HE2 -0.14 0.09 -0.05 -0.04 7.38 7.24 1npzB1 PHE 320 HZ -0.11 0.02 -0.06 -0.04 7.32 7.13 1npzB1 MET 321 H 0.08 0.24 0.09 -0.55 8.47 8.33 1npzB1 MET 321 HA -0.19 0.13 0.43 -0.75 4.52 4.14 1npzB1 MET 321 HB2 -0.28 0.05 0.04 -0.04 2.15 1.92 1npzB1 MET 321 HB3 -0.53 0.06 -0.03 -0.04 2.03 1.49 1npzB1 MET 321 HG2 -0.09 0.06 -0.07 -0.04 2.63 2.49 1npzB1 MET 321 HG3 -0.05 0.22 0.06 -0.04 2.56 2.75 1npzB1 MET 321 HE3 -0.09 0.05 -0.16 -0.04 2.10 1.86 1npzB1 THR 322 H -0.17 0.12 -0.11 -0.55 8.28 7.57 1npzB1 THR 322 HA -0.44 0.12 0.26 -0.75 4.39 3.57 1npzB1 THR 322 HB -0.14 0.07 -0.09 -0.04 4.32 4.12 1npzB1 THR 322 HG23 -0.08 0.03 -0.07 -0.04 1.22 1.06 1npzB1 THR 323 H -0.01 0.08 -0.31 -0.55 8.28 7.50 1npzB1 THR 323 HA 0.04 0.11 0.44 -0.75 4.39 4.23 1npzB1 THR 323 HB 0.25 0.01 0.14 -0.04 4.32 4.68 1npzB1 THR 323 HG23 0.03 0.02 -0.01 -0.04 1.22 1.21 1npzB1 ALA 324 H -0.16 0.23 -0.53 -0.55 8.40 7.39 1npzB1 ALA 324 HA -0.00 0.06 0.49 -0.75 4.34 4.13 1npzB1 ALA 324 HB3 -0.03 0.05 0.07 -0.04 1.41 1.45 1npzB1 PHE 325 H -0.45 0.50 -0.13 -0.55 8.34 7.70 1npzB1 PHE 325 HA -0.05 0.02 0.30 -0.75 4.62 4.13 1npzB1 PHE 325 HB2 -0.63 0.16 0.09 -0.04 3.15 2.74 1npzB1 PHE 325 HB3 -0.04 -0.02 -0.09 -0.04 3.06 2.86 1npzB1 PHE 325 HD2 -0.27 -0.04 -0.13 -0.04 7.28 6.80 1npzB1 PHE 325 HE2 -0.09 0.09 -0.15 -0.04 7.38 7.19 1npzB1 PHE 325 HZ -0.05 0.03 -0.02 -0.04 7.32 7.23 1npzB1 GLN 326 H -0.02 0.40 -0.22 -0.55 8.47 8.09 1npzB1 GLN 326 HA 0.23 0.03 0.30 -0.75 4.36 4.17 1npzB1 GLN 326 HB2 0.28 0.02 0.06 -0.04 2.15 2.47 1npzB1 GLN 326 HB3 0.27 0.11 0.07 -0.04 2.02 2.43 1npzB1 GLN 326 HG2 0.27 0.01 -0.02 -0.04 2.40 2.61 1npzB1 GLN 326 HG3 0.37 -0.01 -0.11 -0.04 2.39 2.60 1npzB1 GLN 326 HE21 0.10 0.04 -0.01 -0.04 6.97 7.07 1npzB1 GLN 326 HE22 0.15 -0.01 0.00 -0.04 7.69 7.79 1npzB1 TYR 327 H -0.12 0.38 -0.43 -0.55 8.29 7.57 1npzB1 TYR 327 HA -0.48 0.00 0.35 -0.75 4.56 3.68 1npzB1 TYR 327 HB2 -1.45 -0.05 0.11 -0.04 3.06 1.63 1npzB1 TYR 327 HB3 -0.42 0.13 0.20 -0.04 2.98 2.85 1npzB1 TYR 327 HD2 -0.20 0.01 -0.09 -0.04 7.15 6.84 1npzB1 TYR 327 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.60 1npzB1 ILE 328 H 0.02 0.44 -0.18 -0.55 8.25 7.98 1npzB1 ILE 328 HA -0.36 0.08 0.26 -0.75 4.18 3.41 1npzB1 ILE 328 HB 0.06 0.10 0.00 -0.04 1.89 2.01 1npzB1 ILE 328 HG12 0.08 -0.04 -0.14 -0.04 1.49 1.35 1npzB1 ILE 328 HG13 0.16 0.11 -0.01 -0.04 1.21 1.43 1npzB1 ILE 328 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.52 1npzB1 ILE 328 HD13 0.15 -0.03 -0.19 -0.04 0.88 0.77 1npzB1 ILE 329 H -0.00 0.48 -0.28 -0.55 8.25 7.89 1npzB1 ILE 329 HA -0.02 0.19 0.44 -0.75 4.18 4.03 1npzB1 ILE 329 HB 0.07 0.06 0.12 -0.04 1.89 2.10 1npzB1 ILE 329 HG12 0.03 0.09 -0.51 -0.04 1.49 1.07 1npzB1 ILE 329 HG13 0.08 -0.00 -0.19 -0.04 1.21 1.06 1npzB1 ILE 329 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1npzB1 ILE 329 HD13 0.17 -0.05 -0.32 -0.04 0.88 0.64 1npzB1 ASP 330 H -0.03 0.62 0.02 -0.55 8.40 8.45 1npzB1 ASP 330 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1npzB1 ASP 330 HB2 0.04 0.01 0.10 -0.04 2.71 2.83 1npzB1 ASP 330 HB3 0.06 -0.06 0.01 -0.04 2.70 2.67 1npzB1 ASN 331 H -0.42 0.80 -0.08 -0.55 8.53 8.29 1npzB1 ASN 331 HA -0.22 0.00 0.48 -0.75 4.76 4.26 1npzB1 ASN 331 HB2 -1.18 -0.05 0.08 -0.04 2.88 1.67 1npzB1 ASN 331 HB3 -0.83 0.10 0.06 -0.04 2.79 2.07 1npzB1 ASN 331 HD21 -2.46 -0.19 -0.15 -0.04 7.03 4.19 1npzB1 ASN 331 HD22 -0.87 0.47 -0.10 -0.04 7.74 7.20 1npzB1 LYS 332 H -0.15 0.36 -0.55 -0.55 8.42 7.53 1npzB1 LYS 332 HA -0.06 0.06 0.37 -0.75 4.32 3.94 1npzB1 LYS 332 HB2 -0.02 0.15 0.12 -0.04 1.87 2.08 1npzB1 LYS 332 HB3 -0.01 -0.11 0.25 -0.04 1.79 1.88 1npzB1 LYS 332 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 1npzB1 LYS 332 HG3 -0.04 0.19 -0.19 -0.04 1.46 1.38 1npzB1 LYS 332 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1npzB1 LYS 332 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 1npzB1 LYS 332 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1npzB1 LYS 332 HE3 -0.00 0.08 0.01 -0.04 2.99 3.04 1npzB1 GLY 333 H -0.18 0.36 -0.05 -0.55 8.43 8.00 1npzB1 GLY 333 HA2 0.01 0.17 0.47 -0.51 4.01 4.15 1npzB1 GLY 333 HA3 0.08 0.11 0.70 -0.51 4.01 4.38 1npzB1 ILE 334 H 0.12 0.46 0.31 -0.55 8.25 8.59 1npzB1 ILE 334 HA 0.18 0.06 0.60 -0.75 4.18 4.27 1npzB1 ILE 334 HB 0.06 0.06 -0.17 -0.04 1.89 1.80 1npzB1 ILE 334 HG12 0.06 0.10 -0.04 -0.04 1.49 1.57 1npzB1 ILE 334 HG13 0.10 -0.08 0.07 -0.04 1.21 1.26 1npzB1 ILE 334 HG23 0.06 0.02 -0.15 -0.04 0.93 0.82 1npzB1 ILE 334 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.77 1npzB1 ASP 335 H 0.32 0.07 0.10 -0.55 8.40 8.34 1npzB1 ASP 335 HA 0.20 0.27 0.61 -0.75 4.63 4.95 1npzB1 ASP 335 HB2 0.33 -0.08 0.04 -0.04 2.71 2.96 1npzB1 ASP 335 HB3 0.20 0.07 0.06 -0.04 2.70 3.00 1npzB1 SER 336 H 0.12 0.34 0.21 -0.55 8.46 8.58 1npzB1 SER 336 HA 0.06 0.16 0.59 -0.75 4.49 4.54 1npzB1 SER 336 HB2 0.05 0.03 0.14 -0.04 3.95 4.12 1npzB1 SER 336 HB3 0.07 0.16 0.11 -0.04 3.93 4.23 1npzB1 ASP 337 H 0.04 0.90 0.18 -0.55 8.40 8.97 1npzB1 ASP 337 HA 0.03 0.05 0.15 -0.75 4.63 4.11 1npzB1 ASP 337 HB2 0.02 0.11 -0.48 -0.04 2.71 2.32 1npzB1 ASP 337 HB3 0.04 0.02 -0.07 -0.04 2.70 2.64 1npzB1 ALA 338 H 0.03 0.11 -0.16 -0.55 8.40 7.84 1npzB1 ALA 338 HA 0.02 0.07 0.31 -0.75 4.34 3.99 1npzB1 ALA 338 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 1npzB1 SER 339 H 0.00 0.03 -0.42 -0.55 8.46 7.53 1npzB1 SER 339 HA -0.18 0.14 0.51 -0.75 4.49 4.20 1npzB1 SER 339 HB2 -0.49 0.01 0.05 -0.04 3.95 3.48 1npzB1 SER 339 HB3 -0.24 -0.01 0.05 -0.04 3.93 3.69 1npzB1 TYR 340 H 0.12 0.25 -0.46 -0.55 8.29 7.65 1npzB1 TYR 340 HA -0.03 0.19 0.70 -0.75 4.56 4.66 1npzB1 TYR 340 HB2 0.01 -0.02 -0.19 -0.04 3.06 2.82 1npzB1 TYR 340 HB3 0.02 -0.11 0.08 -0.04 2.98 2.94 1npzB1 TYR 340 HD2 0.06 0.08 -0.16 -0.04 7.15 7.09 1npzB1 TYR 340 HE2 0.07 -0.01 -0.16 -0.04 6.85 6.72 1npzB1 PRO 341 HA 0.10 0.03 0.38 -0.51 4.44 4.44 1npzB1 PRO 341 HB2 0.06 -0.01 -0.13 -0.04 2.28 2.16 1npzB1 PRO 341 HB3 0.06 0.01 0.04 -0.04 2.02 2.08 1npzB1 PRO 341 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1npzB1 PRO 341 HG3 0.03 0.20 -0.01 -0.04 2.03 2.21 1npzB1 PRO 341 HD2 0.10 0.05 0.00 -0.04 3.68 3.78 1npzB1 PRO 341 HD3 0.04 0.29 -0.49 -0.04 3.65 3.45 1npzB1 TYR 342 H 0.20 0.15 0.15 -0.55 8.29 8.24 1npzB1 TYR 342 HA -0.03 -0.02 0.63 -0.75 4.56 4.39 1npzB1 TYR 342 HB2 0.04 -0.08 0.14 -0.04 3.06 3.12 1npzB1 TYR 342 HB3 0.09 0.08 0.17 -0.04 2.98 3.28 1npzB1 TYR 342 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.04 1npzB1 TYR 342 HE2 -0.06 0.10 -0.04 -0.04 6.85 6.80 1npzB1 LYS 343 H -0.38 0.08 0.19 -0.55 8.42 7.75 1npzB1 LYS 343 HA -0.16 0.27 0.85 -0.75 4.32 4.53 1npzB1 LYS 343 HB2 -0.14 -0.02 -0.03 -0.04 1.87 1.64 1npzB1 LYS 343 HB3 -0.10 0.04 0.03 -0.04 1.79 1.72 1npzB1 LYS 343 HG2 -0.02 0.06 -0.31 -0.04 1.46 1.15 1npzB1 LYS 343 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 1npzB1 LYS 343 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1npzB1 LYS 343 HD3 -0.01 0.05 -0.24 -0.04 1.68 1.43 1npzB1 LYS 343 HE2 0.01 0.03 -0.13 -0.04 2.99 2.86 1npzB1 LYS 343 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1npzB1 ALA 344 H -1.57 -0.05 -0.02 -0.55 8.40 6.21 1npzB1 ALA 344 HA -0.55 -0.04 0.26 -0.75 4.34 3.26 1npzB1 ALA 344 HB3 -0.11 0.06 0.00 -0.04 1.41 1.32 1npzB1 MET 345 H -0.24 0.11 -0.09 -0.55 8.47 7.70 1npzB1 MET 345 HA -0.06 0.10 0.55 -0.75 4.52 4.37 1npzB1 MET 345 HB2 -0.09 -0.03 -0.31 -0.04 2.15 1.68 1npzB1 MET 345 HB3 -0.04 0.08 -0.17 -0.04 2.03 1.86 1npzB1 MET 345 HG2 -0.04 -0.05 0.11 -0.04 2.63 2.61 1npzB1 MET 345 HG3 -0.06 0.24 -0.17 -0.04 2.56 2.52 1npzB1 MET 345 HE3 -0.05 0.02 -0.09 -0.04 2.10 1.94 1npzB1 ASP 346 H -0.02 0.18 0.11 -0.55 8.40 8.12 1npzB1 ASP 346 HA 0.00 0.04 0.51 -0.75 4.63 4.43 1npzB1 ASP 346 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 1npzB1 ASP 346 HB3 0.02 0.12 -0.01 -0.04 2.70 2.78 1npzB1 GLN 347 H 0.02 0.15 0.13 -0.55 8.47 8.22 1npzB1 GLN 347 HA 0.02 0.18 0.84 -0.75 4.36 4.64 1npzB1 GLN 347 HB2 0.08 0.03 -0.06 -0.04 2.15 2.17 1npzB1 GLN 347 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1npzB1 GLN 347 HG2 -0.00 0.05 -0.33 -0.04 2.40 2.08 1npzB1 GLN 347 HG3 -0.00 0.07 -0.30 -0.04 2.39 2.12 1npzB1 GLN 347 HE21 0.12 0.05 -0.07 -0.04 6.97 7.04 1npzB1 GLN 347 HE22 0.16 -0.04 -0.07 -0.04 7.69 7.69 1npzB1 LYS 348 H 0.03 0.10 0.10 -0.55 8.42 8.10 1npzB1 LYS 348 HA 0.04 0.08 0.54 -0.75 4.32 4.23 1npzB1 LYS 348 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 1npzB1 LYS 348 HB3 0.04 0.08 0.05 -0.04 1.79 1.92 1npzB1 LYS 348 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 1npzB1 LYS 348 HG3 0.02 -0.05 0.04 -0.04 1.46 1.44 1npzB1 LYS 348 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1npzB1 LYS 348 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1npzB1 LYS 348 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1npzB1 LYS 348 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1npzB1 CYS 349 H 0.07 0.12 0.15 -0.55 8.50 8.30 1npzB1 CYS 349 HA 0.18 -0.04 0.31 -0.75 4.58 4.28 1npzB1 CYS 349 HB2 0.10 0.20 0.03 -0.04 2.97 3.25 1npzB1 CYS 349 HB3 0.11 -0.00 0.15 -0.04 2.97 3.19 1npzB1 GLN 350 H 0.29 0.08 0.08 -0.55 8.47 8.37 1npzB1 GLN 350 HA -0.01 0.24 0.78 -0.75 4.36 4.61 1npzB1 GLN 350 HB2 -0.10 0.08 -0.18 -0.04 2.15 1.91 1npzB1 GLN 350 HB3 -0.60 -0.04 0.03 -0.04 2.02 1.37 1npzB1 GLN 350 HG2 -0.22 -0.01 0.01 -0.04 2.40 2.14 1npzB1 GLN 350 HG3 -0.29 -0.02 0.11 -0.04 2.39 2.14 1npzB1 GLN 350 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 1npzB1 GLN 350 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.54 1npzB1 TYR 351 H 0.32 0.05 -0.12 -0.55 8.29 7.98 1npzB1 TYR 351 HA 0.25 -0.02 0.35 -0.75 4.56 4.39 1npzB1 TYR 351 HB2 0.27 -0.02 0.05 -0.04 3.06 3.32 1npzB1 TYR 351 HB3 0.17 0.04 0.01 -0.04 2.98 3.15 1npzB1 TYR 351 HD2 0.16 -0.07 -0.15 -0.04 7.15 7.05 1npzB1 TYR 351 HE2 0.07 -0.04 -0.31 -0.04 6.85 6.53 1npzB1 ASP 352 H -0.52 0.15 0.07 -0.55 8.40 7.55 1npzB1 ASP 352 HA -0.29 0.19 0.85 -0.75 4.63 4.62 1npzB1 ASP 352 HB2 -0.07 0.19 -0.12 -0.04 2.71 2.67 1npzB1 ASP 352 HB3 0.07 -0.05 0.10 -0.04 2.70 2.77 1npzB1 SER 353 H -0.28 0.25 0.06 -0.55 8.46 7.95 1npzB1 SER 353 HA -0.14 0.09 0.36 -0.75 4.49 4.05 1npzB1 SER 353 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 1npzB1 SER 353 HB3 0.12 0.09 0.08 -0.04 3.93 4.17 1npzB1 LYS 354 H -0.21 0.04 -0.38 -0.55 8.42 7.32 1npzB1 LYS 354 HA -0.21 0.12 0.41 -0.75 4.32 3.89 1npzB1 LYS 354 HB2 -0.55 -0.01 -0.02 -0.04 1.87 1.25 1npzB1 LYS 354 HB3 -0.50 0.04 0.08 -0.04 1.79 1.37 1npzB1 LYS 354 HG2 -0.16 0.04 0.01 -0.04 1.46 1.32 1npzB1 LYS 354 HG3 -0.15 -0.09 0.02 -0.04 1.46 1.19 1npzB1 LYS 354 HD2 -0.16 0.02 0.01 -0.04 1.69 1.51 1npzB1 LYS 354 HD3 -0.09 0.01 0.00 -0.04 1.68 1.55 1npzB1 LYS 354 HE2 -0.09 -0.03 -0.00 -0.04 2.99 2.82 1npzB1 LYS 354 HE3 -0.18 0.01 -0.02 -0.04 2.99 2.76 1npzB1 TYR 355 H -0.12 0.43 -0.50 -0.55 8.29 7.55 1npzB1 TYR 355 HA -0.01 0.28 0.94 -0.75 4.56 5.01 1npzB1 TYR 355 HB2 -0.05 0.02 0.06 -0.04 3.06 3.04 1npzB1 TYR 355 HB3 0.00 -0.14 0.19 -0.04 2.98 2.99 1npzB1 TYR 355 HD2 -0.05 -0.00 -0.02 -0.04 7.15 7.04 1npzB1 TYR 355 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.74 1npzB1 ARG 356 H 0.00 0.42 -0.19 -0.55 8.46 8.14 1npzB1 ARG 356 HA 0.17 -0.03 0.30 -0.75 4.34 4.03 1npzB1 ARG 356 HB2 0.13 -0.01 0.13 -0.04 1.90 2.11 1npzB1 ARG 356 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 1npzB1 ARG 356 HG2 0.08 -0.07 -0.16 -0.04 1.67 1.48 1npzB1 ARG 356 HG3 0.16 -0.16 0.15 -0.04 1.67 1.78 1npzB1 ARG 356 HD2 0.07 0.06 0.09 -0.04 3.22 3.39 1npzB1 ARG 356 HD3 0.15 0.05 0.13 -0.04 3.22 3.52 1npzB1 ALA 357 H 0.11 0.54 0.43 -0.55 8.40 8.93 1npzB1 ALA 357 HA 0.06 0.23 0.91 -0.75 4.34 4.78 1npzB1 ALA 357 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 1npzB1 ALA 358 H 0.07 0.19 0.25 -0.55 8.40 8.37 1npzB1 ALA 358 HA 0.03 0.12 0.42 -0.75 4.34 4.15 1npzB1 ALA 358 HB3 0.03 0.05 -0.06 -0.04 1.41 1.38 1npzB1 THR 359 H 0.01 0.22 0.12 -0.55 8.28 8.08 1npzB1 THR 359 HA 0.00 0.15 0.72 -0.75 4.39 4.50 1npzB1 THR 359 HB -0.00 0.03 0.02 -0.04 4.32 4.32 1npzB1 THR 359 HG23 0.02 0.03 -0.23 -0.04 1.22 0.99 1npzB1 CYS 360 H -0.01 0.39 0.04 -0.55 8.50 8.37 1npzB1 CYS 360 HA -0.02 0.15 0.65 -0.75 4.58 4.61 1npzB1 CYS 360 HB2 0.01 0.01 -0.30 -0.04 2.97 2.65 1npzB1 CYS 360 HB3 0.02 -0.04 -0.17 -0.04 2.97 2.74 1npzB1 SER 361 H -0.02 0.60 0.39 -0.55 8.46 8.89 1npzB1 SER 361 HA -0.01 0.23 1.12 -0.75 4.49 5.07 1npzB1 SER 361 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 1npzB1 SER 361 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.93 1npzB1 LYS 362 H -0.03 0.31 0.29 -0.55 8.42 8.44 1npzB1 LYS 362 HA -0.04 0.08 0.39 -0.75 4.32 4.01 1npzB1 LYS 362 HB2 -0.15 0.00 0.09 -0.04 1.87 1.77 1npzB1 LYS 362 HB3 -0.07 0.18 0.01 -0.04 1.79 1.86 1npzB1 LYS 362 HG2 -0.05 -0.09 -0.19 -0.04 1.46 1.09 1npzB1 LYS 362 HG3 -0.09 -0.01 -0.26 -0.04 1.46 1.06 1npzB1 LYS 362 HD2 -0.05 0.05 -0.12 -0.04 1.69 1.53 1npzB1 LYS 362 HD3 -0.04 -0.01 -0.12 -0.04 1.68 1.47 1npzB1 LYS 362 HE2 -0.11 0.03 -0.08 -0.04 2.99 2.79 1npzB1 LYS 362 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1npzB1 TYR 363 H -0.40 0.29 0.19 -0.55 8.29 7.82 1npzB1 TYR 363 HA -0.31 0.23 0.89 -0.75 4.56 4.61 1npzB1 TYR 363 HB2 -0.24 0.07 -0.06 -0.04 3.06 2.79 1npzB1 TYR 363 HB3 -0.26 -0.04 -0.11 -0.04 2.98 2.53 1npzB1 TYR 363 HD2 0.04 0.02 -0.31 -0.04 7.15 6.85 1npzB1 TYR 363 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.77 1npzB1 THR 364 H -0.49 0.64 0.33 -0.55 8.28 8.21 1npzB1 THR 364 HA -0.24 0.17 0.99 -0.75 4.39 4.55 1npzB1 THR 364 HB -1.24 -0.02 0.07 -0.04 4.32 3.09 1npzB1 THR 364 HG23 -0.09 0.00 -0.21 -0.04 1.22 0.88 1npzB1 GLU 365 H -0.06 0.19 0.17 -0.55 8.60 8.36 1npzB1 GLU 365 HA 0.03 0.25 1.06 -0.75 4.29 4.88 1npzB1 GLU 365 HB2 0.06 -0.03 0.11 -0.04 2.09 2.18 1npzB1 GLU 365 HB3 0.11 0.09 0.06 -0.04 1.99 2.21 1npzB1 GLU 365 HG2 0.23 0.01 -0.16 -0.04 2.34 2.37 1npzB1 GLU 365 HG3 0.12 -0.04 -0.15 -0.04 2.34 2.24 1npzB1 LEU 366 H 0.05 0.60 0.20 -0.55 8.37 8.68 1npzB1 LEU 366 HA 0.07 0.12 0.69 -0.75 4.35 4.47 1npzB1 LEU 366 HB2 0.05 0.00 0.01 -0.04 1.64 1.66 1npzB1 LEU 366 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 1npzB1 LEU 366 HG 0.13 0.01 -0.24 -0.04 1.64 1.50 1npzB1 LEU 366 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.85 1npzB1 LEU 366 HD23 0.21 0.01 -0.19 -0.04 0.89 0.88 1npzB1 PRO 367 HA 0.10 0.02 0.47 -0.51 4.44 4.52 1npzB1 PRO 367 HB2 0.07 -0.08 0.06 -0.04 2.28 2.29 1npzB1 PRO 367 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1npzB1 PRO 367 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 1npzB1 PRO 367 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 1npzB1 PRO 367 HD2 0.07 0.02 0.18 -0.04 3.68 3.91 1npzB1 PRO 367 HD3 0.06 0.19 0.24 -0.04 3.65 4.11 1npzB1 TYR 368 H 0.21 0.08 0.21 -0.55 8.29 8.24 1npzB1 TYR 368 HA 0.06 0.24 0.51 -0.75 4.56 4.62 1npzB1 TYR 368 HB2 0.04 0.04 0.22 -0.04 3.06 3.33 1npzB1 TYR 368 HB3 0.04 -0.06 0.16 -0.04 2.98 3.07 1npzB1 TYR 368 HD2 0.04 0.08 -0.03 -0.04 7.15 7.20 1npzB1 TYR 368 HE2 0.03 -0.01 0.02 -0.04 6.85 6.84 1npzB1 GLY 369 H -0.47 0.50 0.13 -0.55 8.43 8.04 1npzB1 GLY 369 HA2 -0.23 -0.16 0.13 -0.51 4.01 3.24 1npzB1 GLY 369 HA3 -0.14 0.04 0.28 -0.51 4.01 3.68 1npzB1 ARG 370 H 0.01 0.55 -0.48 -0.55 8.46 7.99 1npzB1 ARG 370 HA 0.06 0.06 0.70 -0.75 4.34 4.41 1npzB1 ARG 370 HB2 0.05 0.16 0.16 -0.04 1.90 2.23 1npzB1 ARG 370 HB3 0.06 -0.23 0.09 -0.04 1.80 1.68 1npzB1 ARG 370 HG2 0.08 0.28 -0.21 -0.04 1.67 1.77 1npzB1 ARG 370 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 1npzB1 ARG 370 HD2 0.06 -0.00 -0.08 -0.04 3.22 3.16 1npzB1 ARG 370 HD3 0.07 0.05 -0.04 -0.04 3.22 3.26 1npzB1 GLU 371 H 0.10 0.27 0.20 -0.55 8.60 8.63 1npzB1 GLU 371 HA 0.22 0.15 0.47 -0.75 4.29 4.37 1npzB1 GLU 371 HB2 0.19 0.02 0.14 -0.04 2.09 2.40 1npzB1 GLU 371 HB3 0.49 0.04 0.07 -0.04 1.99 2.55 1npzB1 GLU 371 HG2 0.33 0.10 -0.05 -0.04 2.34 2.67 1npzB1 GLU 371 HG3 0.17 0.10 -0.03 -0.04 2.34 2.53 1npzB1 ASP 372 H 0.09 0.08 -0.11 -0.55 8.40 7.91 1npzB1 ASP 372 HA 0.05 0.15 0.47 -0.75 4.63 4.54 1npzB1 ASP 372 HB2 0.03 0.11 0.03 -0.04 2.71 2.83 1npzB1 ASP 372 HB3 0.03 0.01 0.09 -0.04 2.70 2.80 1npzB1 VAL 373 H 0.08 0.06 -0.22 -0.55 8.24 7.61 1npzB1 VAL 373 HA 0.07 0.11 0.40 -0.75 4.13 3.96 1npzB1 VAL 373 HB 0.07 0.12 0.09 -0.04 2.12 2.36 1npzB1 VAL 373 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 1npzB1 VAL 373 HG23 0.06 -0.01 0.03 -0.04 0.95 0.99 1npzB1 LEU 374 H 0.10 0.33 -0.25 -0.55 8.37 8.01 1npzB1 LEU 374 HA 0.05 0.06 0.37 -0.75 4.35 4.07 1npzB1 LEU 374 HB2 -0.07 0.09 0.08 -0.04 1.64 1.69 1npzB1 LEU 374 HB3 0.07 0.01 0.09 -0.04 1.64 1.77 1npzB1 LEU 374 HG -0.72 0.00 -0.18 -0.04 1.64 0.71 1npzB1 LEU 374 HD13 -0.15 0.00 -0.01 -0.04 0.93 0.73 1npzB1 LEU 374 HD23 -0.77 -0.02 -0.12 -0.04 0.89 -0.06 1npzB1 LYS 375 H 0.30 0.42 -0.35 -0.55 8.42 8.23 1npzB1 LYS 375 HA 0.39 0.00 0.34 -0.75 4.32 4.31 1npzB1 LYS 375 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 1npzB1 LYS 375 HB3 -0.00 0.16 0.13 -0.04 1.79 2.04 1npzB1 LYS 375 HG2 -0.27 0.02 -0.20 -0.04 1.46 0.97 1npzB1 LYS 375 HG3 -1.23 -0.05 -0.03 -0.04 1.46 0.11 1npzB1 LYS 375 HD2 -0.41 -0.09 -0.04 -0.04 1.69 1.12 1npzB1 LYS 375 HD3 -0.18 0.01 -0.05 -0.04 1.68 1.42 1npzB1 LYS 375 HE2 -0.17 0.07 -0.13 -0.04 2.99 2.72 1npzB1 LYS 375 HE3 -0.64 0.01 -0.10 -0.04 2.99 2.21 1npzB1 GLU 376 H 0.10 0.32 -0.27 -0.55 8.60 8.21 1npzB1 GLU 376 HA 0.10 0.07 0.43 -0.75 4.29 4.14 1npzB1 GLU 376 HB2 0.07 0.10 0.16 -0.04 2.09 2.38 1npzB1 GLU 376 HB3 0.07 -0.01 -0.05 -0.04 1.99 1.95 1npzB1 GLU 376 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 1npzB1 GLU 376 HG3 0.05 0.07 0.03 -0.04 2.34 2.45 1npzB1 ALA 377 H 0.10 0.48 -0.12 -0.55 8.40 8.31 1npzB1 ALA 377 HA -0.04 0.01 0.43 -0.75 4.34 3.99 1npzB1 ALA 377 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1npzB1 VAL 378 H 0.21 0.48 -0.21 -0.55 8.24 8.17 1npzB1 VAL 378 HA 0.23 0.31 0.39 -0.75 4.13 4.31 1npzB1 VAL 378 HB 0.57 0.05 0.02 -0.04 2.12 2.72 1npzB1 VAL 378 HG13 0.47 -0.03 -0.29 -0.04 0.97 1.07 1npzB1 VAL 378 HG23 0.24 0.03 -0.01 -0.04 0.95 1.17 1npzB1 ALA 379 H 0.31 0.42 -0.24 -0.55 8.40 8.34 1npzB1 ALA 379 HA 0.12 0.00 0.47 -0.75 4.34 4.18 1npzB1 ALA 379 HB3 0.21 -0.01 0.06 -0.04 1.41 1.63 1npzB1 ASN 380 H 0.14 0.59 -0.03 -0.55 8.53 8.68 1npzB1 ASN 380 HA 0.14 0.16 0.74 -0.75 4.76 5.04 1npzB1 ASN 380 HB2 0.05 0.04 0.05 -0.04 2.88 2.99 1npzB1 ASN 380 HB3 0.05 -0.06 -0.01 -0.04 2.79 2.74 1npzB1 ASN 380 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 1npzB1 ASN 380 HD22 0.05 -0.04 -0.03 -0.04 7.74 7.69 1npzB1 LYS 381 H 0.00 0.56 0.06 -0.55 8.42 8.49 1npzB1 LYS 381 HA -0.09 0.16 1.00 -0.75 4.32 4.63 1npzB1 LYS 381 HB2 -0.57 0.12 0.16 -0.04 1.87 1.54 1npzB1 LYS 381 HB3 -0.63 -0.03 -0.02 -0.04 1.79 1.07 1npzB1 LYS 381 HG2 -0.13 -0.06 -0.13 -0.04 1.46 1.09 1npzB1 LYS 381 HG3 -0.41 -0.08 -0.04 -0.04 1.46 0.90 1npzB1 LYS 381 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 1npzB1 LYS 381 HD3 -0.04 0.13 -0.06 -0.04 1.68 1.67 1npzB1 LYS 381 HE2 0.18 -0.05 -0.06 -0.04 2.99 3.02 1npzB1 LYS 381 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 1npzB1 GLY 382 H -0.10 0.43 0.17 -0.55 8.43 8.38 1npzB1 GLY 382 HA2 -1.37 0.01 0.22 -0.51 4.01 2.36 1npzB1 GLY 382 HA3 -0.72 0.16 0.74 -0.51 4.01 3.69 1npzB1 PRO 383 HA -0.01 0.20 0.63 -0.51 4.44 4.75 1npzB1 PRO 383 HB2 -0.14 0.00 0.09 -0.04 2.28 2.20 1npzB1 PRO 383 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 1npzB1 PRO 383 HG2 -0.21 0.08 0.08 -0.04 2.03 1.94 1npzB1 PRO 383 HG3 -0.14 -0.05 0.12 -0.04 2.03 1.91 1npzB1 PRO 383 HD2 -0.73 0.14 0.25 -0.04 3.68 3.29 1npzB1 PRO 383 HD3 -2.19 0.11 0.16 -0.04 3.65 1.69 1npzB1 VAL 384 H 0.02 0.34 0.36 -0.55 8.24 8.41 1npzB1 VAL 384 HA 0.05 0.22 1.01 -0.75 4.13 4.66 1npzB1 VAL 384 HB -0.02 -0.09 0.13 -0.04 2.12 2.09 1npzB1 VAL 384 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1npzB1 VAL 384 HG23 -0.00 0.07 -0.21 -0.04 0.95 0.76 1npzB1 SER 385 H 0.09 0.51 0.38 -0.55 8.46 8.91 1npzB1 SER 385 HA -0.01 0.14 0.76 -0.75 4.49 4.63 1npzB1 SER 385 HB2 0.10 0.06 0.19 -0.04 3.95 4.26 1npzB1 SER 385 HB3 -0.05 -0.10 0.01 -0.04 3.93 3.76 1npzB1 VAL 386 H -0.07 0.56 0.41 -0.55 8.24 8.59 1npzB1 VAL 386 HA -0.10 0.30 0.87 -0.75 4.13 4.44 1npzB1 VAL 386 HB -0.11 0.16 0.07 -0.04 2.12 2.21 1npzB1 VAL 386 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 1npzB1 VAL 386 HG23 -0.11 -0.04 -0.22 -0.04 0.95 0.53 1npzB1 GLY 387 H 0.04 0.18 0.18 -0.55 8.43 8.28 1npzB1 GLY 387 HA2 0.01 0.29 1.11 -0.51 4.01 4.92 1npzB1 GLY 387 HA3 0.16 -0.05 0.32 -0.51 4.01 3.92 1npzB1 VAL 388 H -0.01 0.54 0.35 -0.55 8.24 8.58 1npzB1 VAL 388 HA 0.01 0.35 0.64 -0.75 4.13 4.37 1npzB1 VAL 388 HB 0.02 0.06 -0.00 -0.04 2.12 2.16 1npzB1 VAL 388 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.57 1npzB1 VAL 388 HG23 -0.09 -0.02 -0.27 -0.04 0.95 0.53 1npzB1 ASP 389 H 0.02 0.67 0.18 -0.55 8.40 8.72 1npzB1 ASP 389 HA 0.01 0.04 0.66 -0.75 4.63 4.58 1npzB1 ASP 389 HB2 0.05 0.15 -0.13 -0.04 2.71 2.74 1npzB1 ASP 389 HB3 0.08 -0.06 0.25 -0.04 2.70 2.93 1npzB1 ALA 390 H -0.09 0.18 0.14 -0.55 8.40 8.08 1npzB1 ALA 390 HA -0.31 0.23 0.90 -0.75 4.34 4.41 1npzB1 ALA 390 HB3 -0.86 0.02 -0.03 -0.04 1.41 0.50 1npzB1 ARG 391 H -0.12 0.07 -0.13 -0.55 8.46 7.74 1npzB1 ARG 391 HA -0.09 0.16 0.42 -0.75 4.34 4.07 1npzB1 ARG 391 HB2 -0.29 -0.01 0.09 -0.04 1.90 1.65 1npzB1 ARG 391 HB3 -0.22 0.05 0.22 -0.04 1.80 1.80 1npzB1 ARG 391 HG2 -0.09 0.05 0.01 -0.04 1.67 1.60 1npzB1 ARG 391 HG3 -0.08 -0.11 0.03 -0.04 1.67 1.46 1npzB1 ARG 391 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 1npzB1 ARG 391 HD3 -0.08 0.02 0.03 -0.04 3.22 3.15 1npzB1 HIS 392 H 0.16 0.37 -0.45 -0.55 8.41 7.94 1npzB1 HIS 392 HA 0.10 0.29 0.85 -0.75 4.63 5.13 1npzB1 HIS 392 HB2 0.27 -0.08 -0.06 -0.04 3.26 3.35 1npzB1 HIS 392 HB3 0.17 -0.02 0.01 -0.04 3.20 3.32 1npzB1 HIS 392 HD2 0.12 0.03 -0.31 -0.04 6.97 6.77 1npzB1 HIS 392 HE1 0.03 0.15 -0.10 -0.04 7.75 7.78 1npzB1 PRO 393 HA 0.22 0.10 0.47 -0.51 4.44 4.73 1npzB1 PRO 393 HB2 0.15 0.07 -0.01 -0.04 2.28 2.44 1npzB1 PRO 393 HB3 0.07 0.08 0.09 -0.04 2.02 2.22 1npzB1 PRO 393 HG2 0.15 0.01 0.09 -0.04 2.03 2.24 1npzB1 PRO 393 HG3 0.08 0.10 0.07 -0.04 2.03 2.25 1npzB1 PRO 393 HD2 0.20 0.11 0.23 -0.04 3.68 4.18 1npzB1 PRO 393 HD3 0.08 0.21 0.09 -0.04 3.65 3.99 1npzB1 SER 394 H 0.32 0.10 -0.26 -0.55 8.46 8.07 1npzB1 SER 394 HA 0.30 0.13 0.32 -0.75 4.49 4.48 1npzB1 SER 394 HB2 0.46 0.06 -0.04 -0.04 3.95 4.38 1npzB1 SER 394 HB3 0.24 0.03 0.04 -0.04 3.93 4.21 1npzB1 PHE 395 H 0.54 0.25 -0.35 -0.55 8.34 8.23 1npzB1 PHE 395 HA -0.22 0.05 0.39 -0.75 4.62 4.08 1npzB1 PHE 395 HB2 0.13 -0.09 0.04 -0.04 3.15 3.19 1npzB1 PHE 395 HB3 0.24 0.20 0.14 -0.04 3.06 3.60 1npzB1 PHE 395 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.03 1npzB1 PHE 395 HE2 -0.70 -0.01 -0.13 -0.04 7.38 6.50 1npzB1 PHE 395 HZ -0.33 -0.02 -0.14 -0.04 7.32 6.79 1npzB1 PHE 396 H 0.65 0.23 -0.08 -0.55 8.34 8.58 1npzB1 PHE 396 HA 0.77 0.02 0.38 -0.75 4.62 5.04 1npzB1 PHE 396 HB2 0.30 -0.02 0.10 -0.04 3.15 3.49 1npzB1 PHE 396 HB3 0.25 0.11 0.17 -0.04 3.06 3.54 1npzB1 PHE 396 HD2 0.05 0.01 -0.09 -0.04 7.28 7.21 1npzB1 PHE 396 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 1npzB1 PHE 396 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1npzB1 LEU 397 H 0.41 0.35 -0.31 -0.55 8.37 8.28 1npzB1 LEU 397 HA 0.10 0.15 0.59 -0.75 4.35 4.44 1npzB1 LEU 397 HB2 0.22 -0.02 0.02 -0.04 1.64 1.82 1npzB1 LEU 397 HB3 0.14 -0.04 0.11 -0.04 1.64 1.80 1npzB1 LEU 397 HG 0.48 0.09 0.01 -0.04 1.64 2.17 1npzB1 LEU 397 HD13 0.18 -0.04 -0.06 -0.04 0.93 0.97 1npzB1 LEU 397 HD23 0.34 0.01 -0.09 -0.04 0.89 1.11 1npzB1 TYR 398 H 0.16 0.29 -0.44 -0.55 8.29 7.75 1npzB1 TYR 398 HA -0.04 -0.06 0.38 -0.75 4.56 4.08 1npzB1 TYR 398 HB2 -0.24 0.02 0.11 -0.04 3.06 2.90 1npzB1 TYR 398 HB3 -0.49 0.09 0.08 -0.04 2.98 2.63 1npzB1 TYR 398 HD2 -0.31 -0.00 -0.14 -0.04 7.15 6.66 1npzB1 TYR 398 HE2 -0.08 0.10 -0.20 -0.04 6.85 6.63 1npzB1 ARG 399 H -0.66 0.00 0.23 -0.55 8.46 7.48 1npzB1 ARG 399 HA -0.45 0.26 1.10 -0.75 4.34 4.49 1npzB1 ARG 399 HB2 -0.27 -0.07 0.09 -0.04 1.90 1.61 1npzB1 ARG 399 HB3 -0.22 0.02 0.07 -0.04 1.80 1.63 1npzB1 ARG 399 HG2 -0.15 0.15 -0.11 -0.04 1.67 1.51 1npzB1 ARG 399 HG3 -0.17 -0.02 0.09 -0.04 1.67 1.53 1npzB1 ARG 399 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 1npzB1 ARG 399 HD3 -0.10 -0.05 0.02 -0.04 3.22 3.04 1npzB1 SER 400 H -0.67 0.16 0.23 -0.55 8.46 7.65 1npzB1 SER 400 HA -0.36 0.12 0.55 -0.75 4.49 4.05 1npzB1 SER 400 HB2 -0.13 -0.04 0.12 -0.04 3.95 3.85 1npzB1 SER 400 HB3 -0.21 0.11 -0.36 -0.04 3.93 3.43 1npzB1 GLY 401 H -0.03 0.10 0.12 -0.55 8.43 8.08 1npzB1 GLY 401 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1npzB1 GLY 401 HA3 0.04 0.16 0.65 -0.51 4.01 4.36 1npzB1 VAL 402 H 0.09 0.16 0.10 -0.55 8.24 8.05 1npzB1 VAL 402 HA 0.13 0.21 0.74 -0.75 4.13 4.45 1npzB1 VAL 402 HB 0.09 -0.02 0.08 -0.04 2.12 2.23 1npzB1 VAL 402 HG13 0.16 0.02 -0.35 -0.04 0.97 0.76 1npzB1 VAL 402 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 1npzB1 TYR 403 H 0.23 0.90 0.31 -0.55 8.29 9.18 1npzB1 TYR 403 HA 0.18 0.05 0.44 -0.75 4.56 4.48 1npzB1 TYR 403 HB2 -0.20 0.05 0.01 -0.04 3.06 2.88 1npzB1 TYR 403 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.99 1npzB1 TYR 403 HD2 0.21 0.00 -0.15 -0.04 7.15 7.17 1npzB1 TYR 403 HE2 0.22 -0.02 -0.30 -0.04 6.85 6.71 1npzB1 TYR 404 H -0.20 0.31 0.17 -0.55 8.29 8.02 1npzB1 TYR 404 HA -0.25 0.06 0.73 -0.75 4.56 4.34 1npzB1 TYR 404 HB2 -0.17 0.06 -0.11 -0.04 3.06 2.80 1npzB1 TYR 404 HB3 -0.14 0.03 0.11 -0.04 2.98 2.94 1npzB1 TYR 404 HD2 -0.42 -0.01 -0.06 -0.04 7.15 6.62 1npzB1 TYR 404 HE2 -0.18 0.02 -0.04 -0.04 6.85 6.60 1npzB1 GLU 405 H -0.12 0.19 0.03 -0.55 8.60 8.16 1npzB1 GLU 405 HA -0.26 0.25 0.87 -0.75 4.29 4.39 1npzB1 GLU 405 HB2 -0.30 0.04 -0.10 -0.04 2.09 1.69 1npzB1 GLU 405 HB3 -0.19 0.01 0.10 -0.04 1.99 1.87 1npzB1 GLU 405 HG2 -0.20 0.00 -0.10 -0.04 2.34 2.00 1npzB1 GLU 405 HG3 -0.39 -0.14 -0.17 -0.04 2.34 1.60 1npzB1 PRO 406 HA -0.13 0.11 0.42 -0.51 4.44 4.32 1npzB1 PRO 406 HB2 0.03 0.06 0.02 -0.04 2.28 2.36 1npzB1 PRO 406 HB3 0.13 0.05 0.11 -0.04 2.02 2.27 1npzB1 PRO 406 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.07 1npzB1 PRO 406 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 1npzB1 PRO 406 HD2 -0.06 0.08 0.24 -0.04 3.68 3.89 1npzB1 PRO 406 HD3 0.03 0.20 0.07 -0.04 3.65 3.91 1npzB1 SER 407 H -0.14 0.02 -0.33 -0.55 8.46 7.46 1npzB1 SER 407 HA -0.04 0.18 0.56 -0.75 4.49 4.43 1npzB1 SER 407 HB2 -0.17 -0.08 -0.01 -0.04 3.95 3.65 1npzB1 SER 407 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1npzB1 CYS 408 H -0.25 0.56 -0.35 -0.55 8.50 7.91 1npzB1 CYS 408 HA -0.27 -0.03 0.40 -0.75 4.58 3.92 1npzB1 CYS 408 HB2 -0.39 0.22 0.22 -0.04 2.97 2.98 1npzB1 CYS 408 HB3 -0.39 -0.13 0.06 -0.04 2.97 2.46 1npzB1 THR 409 H 0.09 0.08 0.20 -0.55 8.28 8.09 1npzB1 THR 409 HA 0.03 0.34 0.99 -0.75 4.39 4.99 1npzB1 THR 409 HB 0.05 -0.10 0.20 -0.04 4.32 4.44 1npzB1 THR 409 HG23 0.09 0.06 -0.07 -0.04 1.22 1.26 1npzB1 GLN 410 H 0.05 0.20 0.14 -0.55 8.47 8.32 1npzB1 GLN 410 HA 0.04 0.10 0.55 -0.75 4.36 4.30 1npzB1 GLN 410 HB2 0.09 0.03 0.11 -0.04 2.15 2.33 1npzB1 GLN 410 HB3 0.11 0.04 0.01 -0.04 2.02 2.14 1npzB1 GLN 410 HG2 0.27 0.03 0.07 -0.04 2.40 2.72 1npzB1 GLN 410 HG3 0.08 -0.06 0.18 -0.04 2.39 2.55 1npzB1 GLN 410 HE21 0.07 0.17 0.00 -0.04 6.97 7.18 1npzB1 GLN 410 HE22 0.05 -0.16 -0.16 -0.04 7.69 7.39 1npzB1 ASN 411 H 0.05 0.02 -0.21 -0.55 8.53 7.84 1npzB1 ASN 411 HA 0.04 0.13 0.57 -0.75 4.76 4.75 1npzB1 ASN 411 HB2 0.03 -0.04 0.14 -0.04 2.88 2.97 1npzB1 ASN 411 HB3 0.02 0.10 0.03 -0.04 2.79 2.89 1npzB1 ASN 411 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1npzB1 ASN 411 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1npzB1 VAL 412 H 0.05 0.24 0.10 -0.55 8.24 8.08 1npzB1 VAL 412 HA 0.03 -0.01 -0.02 -0.75 4.13 3.38 1npzB1 VAL 412 HB 0.08 -0.13 -0.25 -0.04 2.12 1.78 1npzB1 VAL 412 HG13 0.06 0.07 -0.12 -0.04 0.97 0.94 1npzB1 VAL 412 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 1npzB1 ASN 413 H 0.04 0.30 0.20 -0.55 8.53 8.52 1npzB1 ASN 413 HA 0.03 0.19 0.69 -0.75 4.76 4.91 1npzB1 ASN 413 HB2 -0.00 -0.00 0.14 -0.04 2.88 2.98 1npzB1 ASN 413 HB3 -0.00 0.12 -0.09 -0.04 2.79 2.78 1npzB1 ASN 413 HD21 -0.03 -0.22 0.09 -0.04 7.03 6.83 1npzB1 ASN 413 HD22 -0.01 0.17 -0.09 -0.04 7.74 7.77 1npzB1 HIS 414 H 0.09 0.20 0.33 -0.55 8.41 8.47 1npzB1 HIS 414 HA 0.02 0.14 0.92 -0.75 4.63 4.97 1npzB1 HIS 414 HB2 -0.11 -0.04 -0.07 -0.04 3.26 3.01 1npzB1 HIS 414 HB3 -0.18 0.03 0.09 -0.04 3.20 3.10 1npzB1 HIS 414 HD2 -0.65 0.00 -0.13 -0.04 6.97 6.14 1npzB1 HIS 414 HE1 0.01 -0.06 0.04 -0.04 7.75 7.70 1npzB1 GLY 415 H 0.18 0.09 0.09 -0.55 8.43 8.25 1npzB1 GLY 415 HA2 -0.05 0.31 0.97 -0.51 4.01 4.73 1npzB1 GLY 415 HA3 0.03 -0.07 0.23 -0.51 4.01 3.69 1npzB1 VAL 416 H -0.15 0.70 0.37 -0.55 8.24 8.60 1npzB1 VAL 416 HA -0.23 0.15 0.82 -0.75 4.13 4.11 1npzB1 VAL 416 HB -0.20 0.08 0.08 -0.04 2.12 2.04 1npzB1 VAL 416 HG13 -0.76 -0.05 -0.33 -0.04 0.97 -0.21 1npzB1 VAL 416 HG23 -0.15 0.00 -0.25 -0.04 0.95 0.51 1npzB1 LEU 417 H -0.09 0.46 0.26 -0.55 8.37 8.45 1npzB1 LEU 417 HA -0.02 0.24 1.06 -0.75 4.35 4.88 1npzB1 LEU 417 HB2 -0.02 -0.01 -0.15 -0.04 1.64 1.43 1npzB1 LEU 417 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.67 1npzB1 LEU 417 HG 0.05 0.03 -0.43 -0.04 1.64 1.25 1npzB1 LEU 417 HD13 0.02 0.07 -0.32 -0.04 0.93 0.66 1npzB1 LEU 417 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 1npzB1 VAL 418 H 0.00 0.75 0.32 -0.55 8.24 8.77 1npzB1 VAL 418 HA 0.13 0.21 0.86 -0.75 4.13 4.58 1npzB1 VAL 418 HB -0.00 0.01 0.29 -0.04 2.12 2.37 1npzB1 VAL 418 HG13 0.26 -0.02 0.00 -0.04 0.97 1.18 1npzB1 VAL 418 HG23 -0.19 -0.01 -0.06 -0.04 0.95 0.66 1npzB1 VAL 419 H 0.24 0.54 0.32 -0.55 8.24 8.80 1npzB1 VAL 419 HA 0.27 0.24 0.99 -0.75 4.13 4.88 1npzB1 VAL 419 HB 0.28 -0.10 0.11 -0.04 2.12 2.36 1npzB1 VAL 419 HG13 0.18 0.03 -0.21 -0.04 0.97 0.93 1npzB1 VAL 419 HG23 0.25 0.01 -0.17 -0.04 0.95 0.99 1npzB1 GLY 420 H 0.33 0.26 0.14 -0.55 8.43 8.61 1npzB1 GLY 420 HA2 0.10 0.10 0.25 -0.51 4.01 3.95 1npzB1 GLY 420 HA3 0.08 0.10 0.58 -0.51 4.01 4.27 1npzB1 TYR 421 H -0.25 0.63 0.45 -0.55 8.29 8.56 1npzB1 TYR 421 HA -0.06 0.06 0.67 -0.75 4.56 4.48 1npzB1 TYR 421 HB2 -0.53 0.08 0.24 -0.04 3.06 2.80 1npzB1 TYR 421 HB3 0.09 0.03 0.01 -0.04 2.98 3.07 1npzB1 TYR 421 HD2 0.00 0.04 -0.35 -0.04 7.15 6.81 1npzB1 TYR 421 HE2 -0.01 0.15 -0.33 -0.04 6.85 6.62 1npzB1 GLY 422 H -0.65 0.53 0.37 -0.55 8.43 8.14 1npzB1 GLY 422 HA2 -0.14 0.33 0.55 -0.51 4.01 4.23 1npzB1 GLY 422 HA3 -0.32 0.00 0.45 -0.51 4.01 3.63 1npzB1 ASP 423 H -0.13 0.30 0.15 -0.55 8.40 8.16 1npzB1 ASP 423 HA -0.15 0.29 0.71 -0.75 4.63 4.73 1npzB1 ASP 423 HB2 -0.05 -0.10 -0.37 -0.04 2.71 2.15 1npzB1 ASP 423 HB3 -0.14 0.12 -0.29 -0.04 2.70 2.35 1npzB1 LEU 424 H 0.19 0.83 0.12 -0.55 8.37 8.96 1npzB1 LEU 424 HA 0.12 0.13 0.76 -0.75 4.35 4.60 1npzB1 LEU 424 HB2 0.19 0.01 -0.03 -0.04 1.64 1.77 1npzB1 LEU 424 HB3 0.11 0.01 0.18 -0.04 1.64 1.89 1npzB1 LEU 424 HG 0.03 0.03 -0.07 -0.04 1.64 1.59 1npzB1 LEU 424 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 1npzB1 LEU 424 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1npzB1 ASN 425 H 0.03 0.25 0.04 -0.55 8.53 8.31 1npzB1 ASN 425 HA 0.00 0.05 0.29 -0.75 4.76 4.35 1npzB1 ASN 425 HB2 0.01 0.10 -0.10 -0.04 2.88 2.86 1npzB1 ASN 425 HB3 0.00 0.03 0.19 -0.04 2.79 2.97 1npzB1 ASN 425 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1npzB1 ASN 425 HD22 0.01 0.01 -0.12 -0.04 7.74 7.60 1npzB1 GLY 426 H -0.00 0.05 -0.42 -0.55 8.43 7.52 1npzB1 GLY 426 HA2 -0.03 0.00 0.22 -0.51 4.01 3.69 1npzB1 GLY 426 HA3 -0.02 0.20 0.62 -0.51 4.01 4.31 1npzB1 LYS 427 H 0.02 0.53 -0.46 -0.55 8.42 7.97 1npzB1 LYS 427 HA -0.01 0.00 0.75 -0.75 4.32 4.30 1npzB1 LYS 427 HB2 0.07 0.00 0.19 -0.04 1.87 2.10 1npzB1 LYS 427 HB3 0.06 0.01 -0.01 -0.04 1.79 1.81 1npzB1 LYS 427 HG2 0.00 0.07 -0.06 -0.04 1.46 1.43 1npzB1 LYS 427 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 1npzB1 LYS 427 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1npzB1 LYS 427 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1npzB1 LYS 427 HE2 -0.03 0.00 0.20 -0.04 2.99 3.12 1npzB1 LYS 427 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1npzB1 GLU 428 H -0.06 0.21 0.14 -0.55 8.60 8.34 1npzB1 GLU 428 HA -0.18 0.17 0.68 -0.75 4.29 4.20 1npzB1 GLU 428 HB2 -0.14 0.07 0.13 -0.04 2.09 2.10 1npzB1 GLU 428 HB3 -0.29 -0.01 0.03 -0.04 1.99 1.68 1npzB1 GLU 428 HG2 -0.19 0.06 -0.03 -0.04 2.34 2.15 1npzB1 GLU 428 HG3 -0.11 -0.01 -0.05 -0.04 2.34 2.13 1npzB1 TYR 429 H -0.61 0.64 0.35 -0.55 8.29 8.12 1npzB1 TYR 429 HA -0.07 0.11 0.76 -0.75 4.56 4.61 1npzB1 TYR 429 HB2 0.10 0.01 -0.15 -0.04 3.06 2.98 1npzB1 TYR 429 HB3 0.04 0.03 -0.42 -0.04 2.98 2.58 1npzB1 TYR 429 HD2 0.06 0.05 -0.67 -0.04 7.15 6.56 1npzB1 TYR 429 HE2 0.02 -0.01 -0.45 -0.04 6.85 6.38 1npzB1 TRP 430 H 0.45 0.75 0.28 -0.55 7.97 8.90 1npzB1 TRP 430 HA 0.21 0.20 0.97 -0.75 4.62 5.25 1npzB1 TRP 430 HB2 0.17 -0.05 0.08 -0.04 3.23 3.38 1npzB1 TRP 430 HB3 0.16 0.07 -0.02 -0.04 3.23 3.39 1npzB1 TRP 430 HD1 0.13 0.17 -0.27 -0.04 7.22 7.22 1npzB1 TRP 430 HE1 0.06 -0.20 0.02 -0.04 10.20 10.04 1npzB1 TRP 430 HE3 0.19 0.18 0.08 -0.04 7.59 8.00 1npzB1 TRP 430 HZ2 -0.01 -0.15 0.03 -0.04 7.44 7.27 1npzB1 TRP 430 HZ3 0.13 0.07 -0.16 -0.04 7.13 7.13 1npzB1 TRP 430 HH2 -0.06 0.03 -0.11 -0.04 7.19 7.01 1npzB1 LEU 431 H 0.48 0.58 0.02 -0.55 8.37 8.90 1npzB1 LEU 431 HA 0.25 0.11 0.62 -0.75 4.35 4.58 1npzB1 LEU 431 HB2 0.33 0.01 -0.15 -0.04 1.64 1.79 1npzB1 LEU 431 HB3 0.25 -0.10 -0.01 -0.04 1.64 1.73 1npzB1 LEU 431 HG 0.15 0.01 -0.29 -0.04 1.64 1.47 1npzB1 LEU 431 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 1npzB1 LEU 431 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1npzB1 VAL 432 H 0.19 0.58 0.31 -0.55 8.24 8.77 1npzB1 VAL 432 HA 0.16 0.30 1.23 -0.75 4.13 5.06 1npzB1 VAL 432 HB 0.07 0.04 0.09 -0.04 2.12 2.28 1npzB1 VAL 432 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 1npzB1 VAL 432 HG23 0.14 -0.00 -0.28 -0.04 0.95 0.77 1npzB1 LYS 433 H 0.07 0.80 0.38 -0.55 8.42 9.13 1npzB1 LYS 433 HA -0.43 0.14 0.83 -0.75 4.32 4.10 1npzB1 LYS 433 HB2 0.19 -0.04 0.02 -0.04 1.87 2.01 1npzB1 LYS 433 HB3 -0.02 -0.06 0.17 -0.04 1.79 1.83 1npzB1 LYS 433 HG2 -0.30 0.18 -0.10 -0.04 1.46 1.20 1npzB1 LYS 433 HG3 -0.66 0.02 -0.02 -0.04 1.46 0.76 1npzB1 LYS 433 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 1npzB1 LYS 433 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.45 1npzB1 LYS 433 HE2 -0.11 -0.11 -0.08 -0.04 2.99 2.65 1npzB1 LYS 433 HE3 -0.04 0.09 -0.17 -0.04 2.99 2.84 1npzB1 ASN 434 H -0.30 0.57 0.32 -0.55 8.53 8.58 1npzB1 ASN 434 HA -0.35 0.07 0.74 -0.75 4.76 4.47 1npzB1 ASN 434 HB2 -0.38 0.01 -0.03 -0.04 2.88 2.43 1npzB1 ASN 434 HB3 -0.46 0.16 0.03 -0.04 2.79 2.48 1npzB1 ASN 434 HD21 -3.22 0.01 -0.05 -0.04 7.03 3.72 1npzB1 ASN 434 HD22 -2.50 0.10 -0.09 -0.04 7.74 5.21 1npzB1 SER 435 H -0.45 0.14 0.09 -0.55 8.46 7.69 1npzB1 SER 435 HA -0.29 0.27 0.96 -0.75 4.49 4.68 1npzB1 SER 435 HB2 -0.71 -0.08 0.13 -0.04 3.95 3.24 1npzB1 SER 435 HB3 -0.27 0.06 -0.05 -0.04 3.93 3.63 1npzB1 TRP 436 H -0.11 0.25 -0.13 -0.55 7.97 7.43 1npzB1 TRP 436 HA -0.13 0.06 1.05 -0.75 4.62 4.84 1npzB1 TRP 436 HB2 -0.25 0.08 0.10 -0.04 3.23 3.12 1npzB1 TRP 436 HB3 -0.04 0.03 0.22 -0.04 3.23 3.40 1npzB1 TRP 436 HD1 -0.18 0.21 -0.56 -0.04 7.22 6.65 1npzB1 TRP 436 HE1 -0.19 -0.03 -0.03 -0.04 10.20 9.91 1npzB1 TRP 436 HE3 -0.30 0.07 0.01 -0.04 7.59 7.34 1npzB1 TRP 436 HZ2 -0.63 -0.03 -0.04 -0.04 7.44 6.70 1npzB1 TRP 436 HZ3 0.27 0.04 -0.07 -0.04 7.13 7.33 1npzB1 TRP 436 HH2 -0.03 0.04 -0.05 -0.04 7.19 7.11 1npzB1 GLY 437 H 0.07 0.49 -0.11 -0.55 8.43 8.34 1npzB1 GLY 437 HA2 0.07 0.06 0.06 -0.51 4.01 3.69 1npzB1 GLY 437 HA3 0.19 0.12 0.56 -0.51 4.01 4.36 1npzB1 HIS 438 H -0.00 0.17 0.01 -0.55 8.41 8.04 1npzB1 HIS 438 HA 0.05 0.21 0.16 -0.75 4.63 4.30 1npzB1 HIS 438 HB2 0.05 0.01 0.05 -0.04 3.26 3.33 1npzB1 HIS 438 HB3 0.03 0.02 0.04 -0.04 3.20 3.25 1npzB1 HIS 438 HD2 0.01 -0.05 -0.21 -0.04 6.97 6.67 1npzB1 HIS 438 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1npzB1 ASN 439 H 0.24 0.04 -0.49 -0.55 8.53 7.76 1npzB1 ASN 439 HA 0.01 0.15 0.63 -0.75 4.76 4.79 1npzB1 ASN 439 HB2 0.10 0.01 -0.02 -0.04 2.88 2.93 1npzB1 ASN 439 HB3 0.03 0.03 0.06 -0.04 2.79 2.88 1npzB1 ASN 439 HD21 0.07 -0.00 -0.03 -0.04 7.03 7.03 1npzB1 ASN 439 HD22 0.04 0.02 -0.02 -0.04 7.74 7.74 1npzB1 PHE 440 H 0.28 0.19 -0.28 -0.55 8.34 7.98 1npzB1 PHE 440 HA 0.02 0.13 0.56 -0.75 4.62 4.59 1npzB1 PHE 440 HB2 0.18 0.02 0.02 -0.04 3.15 3.33 1npzB1 PHE 440 HB3 0.07 0.05 -0.04 -0.04 3.06 3.11 1npzB1 PHE 440 HD2 0.03 0.00 -0.26 -0.04 7.28 7.01 1npzB1 PHE 440 HE2 -0.16 0.09 -0.18 -0.04 7.38 7.09 1npzB1 PHE 440 HZ -0.95 -0.06 -0.09 -0.04 7.32 6.17 1npzB1 GLY 441 H -0.75 0.30 0.16 -0.55 8.43 7.59 1npzB1 GLY 441 HA2 -0.42 0.12 0.30 -0.51 4.01 3.50 1npzB1 GLY 441 HA3 -0.32 0.07 0.28 -0.51 4.01 3.53 1npzB1 GLU 442 H 0.08 0.44 0.22 -0.55 8.60 8.79 1npzB1 GLU 442 HA -0.02 0.18 0.98 -0.75 4.29 4.68 1npzB1 GLU 442 HB2 0.07 -0.07 0.18 -0.04 2.09 2.22 1npzB1 GLU 442 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 1npzB1 GLU 442 HG2 -0.09 0.12 -0.00 -0.04 2.34 2.33 1npzB1 GLU 442 HG3 -0.02 0.05 0.06 -0.04 2.34 2.38 1npzB1 GLU 443 H 0.02 0.34 0.07 -0.55 8.60 8.47 1npzB1 GLU 443 HA 0.06 0.17 0.41 -0.75 4.29 4.18 1npzB1 GLU 443 HB2 0.14 0.02 -0.43 -0.04 2.09 1.78 1npzB1 GLU 443 HB3 0.29 -0.04 0.28 -0.04 1.99 2.48 1npzB1 GLU 443 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 1npzB1 GLU 443 HG3 0.08 -0.02 0.03 -0.04 2.34 2.38 1npzB1 GLY 444 H 0.13 0.59 -0.40 -0.55 8.43 8.21 1npzB1 GLY 444 HA2 0.21 0.10 0.23 -0.51 4.01 4.04 1npzB1 GLY 444 HA3 -0.01 0.01 0.63 -0.51 4.01 4.13 1npzB1 TYR 445 H 0.27 0.33 -0.34 -0.55 8.29 7.99 1npzB1 TYR 445 HA 0.08 0.17 1.00 -0.75 4.56 5.06 1npzB1 TYR 445 HB2 0.05 0.11 0.02 -0.04 3.06 3.20 1npzB1 TYR 445 HB3 0.04 -0.08 -0.04 -0.04 2.98 2.87 1npzB1 TYR 445 HD2 0.06 0.11 -0.31 -0.04 7.15 6.97 1npzB1 TYR 445 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.78 1npzB1 ILE 446 H 0.12 0.64 0.32 -0.55 8.25 8.79 1npzB1 ILE 446 HA -0.15 0.15 0.80 -0.75 4.18 4.22 1npzB1 ILE 446 HB -0.28 0.08 -0.20 -0.04 1.89 1.45 1npzB1 ILE 446 HG12 -0.60 -0.02 -0.54 -0.04 1.49 0.28 1npzB1 ILE 446 HG13 -2.41 0.01 -0.07 -0.04 1.21 -1.30 1npzB1 ILE 446 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1npzB1 ILE 446 HD13 -1.12 0.00 -0.12 -0.04 0.88 -0.40 1npzB1 ARG 447 H -0.19 0.24 0.10 -0.55 8.46 8.06 1npzB1 ARG 447 HA 0.05 0.29 0.94 -0.75 4.34 4.87 1npzB1 ARG 447 HB2 -0.07 0.25 0.20 -0.04 1.90 2.23 1npzB1 ARG 447 HB3 -0.31 -0.03 -0.10 -0.04 1.80 1.32 1npzB1 ARG 447 HG2 -0.35 0.00 -0.17 -0.04 1.67 1.11 1npzB1 ARG 447 HG3 -0.15 -0.03 -0.13 -0.04 1.67 1.32 1npzB1 ARG 447 HD2 -1.69 -0.02 -0.21 -0.04 3.22 1.26 1npzB1 ARG 447 HD3 -0.85 -0.00 -0.17 -0.04 3.22 2.16 1npzB1 MET 448 H 0.27 0.61 0.32 -0.55 8.47 9.12 1npzB1 MET 448 HA 0.30 0.15 0.88 -0.75 4.52 5.10 1npzB1 MET 448 HB2 0.35 -0.01 0.04 -0.04 2.15 2.49 1npzB1 MET 448 HB3 0.39 0.04 -0.02 -0.04 2.03 2.41 1npzB1 MET 448 HG2 0.16 -0.00 -0.18 -0.04 2.63 2.57 1npzB1 MET 448 HG3 0.07 0.03 -0.29 -0.04 2.56 2.32 1npzB1 MET 448 HE3 0.33 0.00 -0.10 -0.04 2.10 2.30 1npzB1 ALA 449 H 0.35 0.49 0.23 -0.55 8.40 8.93 1npzB1 ALA 449 HA 0.17 0.17 0.43 -0.75 4.34 4.35 1npzB1 ALA 449 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 1npzB1 ARG 450 H 0.00 0.55 0.14 -0.55 8.46 8.59 1npzB1 ARG 450 HA 0.17 0.05 0.75 -0.75 4.34 4.55 1npzB1 ARG 450 HB2 -0.99 -0.01 -0.27 -0.04 1.90 0.59 1npzB1 ARG 450 HB3 -0.42 0.00 -0.31 -0.04 1.80 1.03 1npzB1 ARG 450 HG2 -0.54 0.02 -0.20 -0.04 1.67 0.91 1npzB1 ARG 450 HG3 -0.79 -0.14 -0.01 -0.04 1.67 0.69 1npzB1 ARG 450 HD2 -1.70 0.02 -0.06 -0.04 3.22 1.44 1npzB1 ARG 450 HD3 -2.85 0.01 -0.17 -0.04 3.22 0.17 1npzB1 ASN 451 H 0.15 0.10 0.10 -0.55 8.53 8.33 1npzB1 ASN 451 HA 0.07 -0.09 0.35 -0.75 4.76 4.34 1npzB1 ASN 451 HB2 -0.08 0.22 -0.00 -0.04 2.88 2.98 1npzB1 ASN 451 HB3 -0.03 0.02 0.24 -0.04 2.79 2.98 1npzB1 ASN 451 HD21 -0.20 0.06 -0.07 -0.04 7.03 6.78 1npzB1 ASN 451 HD22 -0.15 0.06 -0.07 -0.04 7.74 7.54 1npzB1 LYS 452 H 0.15 0.01 -0.36 -0.55 8.42 7.66 1npzB1 LYS 452 HA 0.04 0.32 0.87 -0.75 4.32 4.79 1npzB1 LYS 452 HB2 0.15 -0.08 -0.08 -0.04 1.87 1.81 1npzB1 LYS 452 HB3 0.09 0.04 0.11 -0.04 1.79 1.98 1npzB1 LYS 452 HG2 0.01 0.18 -0.41 -0.04 1.46 1.19 1npzB1 LYS 452 HG3 -0.08 -0.03 -0.09 -0.04 1.46 1.23 1npzB1 LYS 452 HD2 -0.14 -0.03 -0.00 -0.04 1.69 1.47 1npzB1 LYS 452 HD3 -0.04 0.17 -0.03 -0.04 1.68 1.73 1npzB1 LYS 452 HE2 -0.13 -0.04 -0.00 -0.04 2.99 2.77 1npzB1 LYS 452 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 1npzB1 GLY 453 H 0.10 0.07 -0.27 -0.55 8.43 7.79 1npzB1 GLY 453 HA2 0.09 0.05 0.27 -0.51 4.01 3.91 1npzB1 GLY 453 HA3 0.11 0.18 0.40 -0.51 4.01 4.19 1npzB1 ASN 454 H 0.15 -0.04 -0.01 -0.55 8.53 8.09 1npzB1 ASN 454 HA 0.13 -0.04 0.25 -0.75 4.76 4.34 1npzB1 ASN 454 HB2 0.04 0.09 -0.08 -0.04 2.88 2.90 1npzB1 ASN 454 HB3 0.06 0.21 0.04 -0.04 2.79 3.05 1npzB1 ASN 454 HD21 -0.28 0.00 -0.04 -0.04 7.03 6.68 1npzB1 ASN 454 HD22 -0.06 0.11 0.03 -0.04 7.74 7.78 1npzB1 HIS 455 H 0.29 -0.03 -0.33 -0.55 8.41 7.79 1npzB1 HIS 455 HA 0.09 0.14 0.25 -0.75 4.63 4.36 1npzB1 HIS 455 HB2 0.21 0.04 -0.05 -0.04 3.26 3.42 1npzB1 HIS 455 HB3 0.21 0.11 0.05 -0.04 3.20 3.53 1npzB1 HIS 455 HD2 0.18 0.02 -0.02 -0.04 6.97 7.10 1npzB1 HIS 455 HE1 -0.82 0.26 -0.11 -0.04 7.75 7.04 1npzB1 CYS 456 H -0.26 0.23 0.10 -0.55 8.50 8.03 1npzB1 CYS 456 HA -0.11 0.17 0.42 -0.75 4.58 4.31 1npzB1 CYS 456 HB2 0.01 0.22 -0.02 -0.04 2.97 3.13 1npzB1 CYS 456 HB3 0.02 -0.09 0.27 -0.04 2.97 3.14 1npzB1 GLY 457 H 0.01 0.50 -0.32 -0.55 8.43 8.07 1npzB1 GLY 457 HA2 -0.03 0.03 0.32 -0.51 4.01 3.83 1npzB1 GLY 457 HA3 0.00 0.08 0.41 -0.51 4.01 4.00 1npzB1 ILE 458 H 0.02 0.43 -0.48 -0.55 8.25 7.67 1npzB1 ILE 458 HA -0.08 0.14 0.28 -0.75 4.18 3.76 1npzB1 ILE 458 HB 0.06 0.18 0.02 -0.04 1.89 2.10 1npzB1 ILE 458 HG12 -0.66 -0.02 -0.10 -0.04 1.49 0.67 1npzB1 ILE 458 HG13 -0.53 -0.00 -0.14 -0.04 1.21 0.50 1npzB1 ILE 458 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.81 1npzB1 ILE 458 HD13 -0.09 0.00 -0.11 -0.04 0.88 0.65 1npzB1 ALA 459 H -0.09 0.01 -0.42 -0.55 8.40 7.36 1npzB1 ALA 459 HA -0.16 0.34 0.97 -0.75 4.34 4.73 1npzB1 ALA 459 HB3 -0.08 0.01 -0.20 -0.04 1.41 1.09 1npzB1 SER 460 H -0.12 0.78 -0.20 -0.55 8.46 8.38 1npzB1 SER 460 HA -0.74 -0.13 0.64 -0.75 4.49 3.51 1npzB1 SER 460 HB2 0.00 0.16 0.21 -0.04 3.95 4.28 1npzB1 SER 460 HB3 0.07 -0.01 0.11 -0.04 3.93 4.07 1npzB1 PHE 461 H 0.09 0.14 -0.18 -0.55 8.34 7.83 1npzB1 PHE 461 HA 0.04 0.24 0.78 -0.75 4.62 4.92 1npzB1 PHE 461 HB2 0.06 0.03 -0.23 -0.04 3.15 2.98 1npzB1 PHE 461 HB3 0.03 -0.10 0.13 -0.04 3.06 3.07 1npzB1 PHE 461 HD2 0.07 0.06 0.00 -0.04 7.28 7.37 1npzB1 PHE 461 HE2 0.12 -0.02 -0.01 -0.04 7.38 7.42 1npzB1 PHE 461 HZ -0.04 -0.10 -0.02 -0.04 7.32 7.13 1npzB1 PRO 462 HA -0.11 0.45 1.02 -0.51 4.44 5.29 1npzB1 PRO 462 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.24 1npzB1 PRO 462 HB3 -0.09 0.03 0.04 -0.04 2.02 1.95 1npzB1 PRO 462 HG2 0.02 -0.09 0.01 -0.04 2.03 1.93 1npzB1 PRO 462 HG3 -0.04 0.04 -0.06 -0.04 2.03 1.93 1npzB1 PRO 462 HD2 0.09 0.24 0.04 -0.04 3.68 4.00 1npzB1 PRO 462 HD3 0.03 0.09 -0.59 -0.04 3.65 3.13 1npzB1 SER 463 H -0.02 0.65 0.39 -0.55 8.46 8.93 1npzB1 SER 463 HA 0.02 0.25 0.77 -0.75 4.49 4.77 1npzB1 SER 463 HB2 0.15 0.03 -0.01 -0.04 3.95 4.08 1npzB1 SER 463 HB3 -0.03 0.01 -0.12 -0.04 3.93 3.75 1npzB1 TYR 464 H -0.28 0.47 0.35 -0.55 8.29 8.28 1npzB1 TYR 464 HA -0.13 0.12 0.85 -0.75 4.56 4.65 1npzB1 TYR 464 HB2 -0.13 0.22 0.13 -0.04 3.06 3.24 1npzB1 TYR 464 HB3 -0.06 -0.02 -0.06 -0.04 2.98 2.79 1npzB1 TYR 464 HD2 -0.06 0.12 -0.20 -0.04 7.15 6.97 1npzB1 TYR 464 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1npzB1 PRO 465 HA -0.35 0.16 1.04 -0.51 4.44 4.77 1npzB1 PRO 465 HB2 -0.34 0.05 0.05 -0.04 2.28 1.99 1npzB1 PRO 465 HB3 -1.42 -0.06 0.03 -0.04 2.02 0.53 1npzB1 PRO 465 HG2 -0.21 0.09 -0.16 -0.04 2.03 1.70 1npzB1 PRO 465 HG3 -0.35 -0.02 -0.12 -0.04 2.03 1.51 1npzB1 PRO 465 HD2 -0.12 0.25 0.17 -0.04 3.68 3.94 1npzB1 PRO 465 HD3 -0.49 0.05 0.12 -0.04 3.65 3.29 1npzB1 GLU 466 H -0.12 0.52 0.39 -0.55 8.60 8.85 1npzB1 GLU 466 HA -0.03 0.17 0.71 -0.75 4.29 4.39 1npzB1 GLU 466 HB2 -0.04 -0.02 -0.03 -0.04 2.09 1.95 1npzB1 GLU 466 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1npzB1 GLU 466 HG2 0.07 0.06 0.05 -0.04 2.34 2.48 1npzB1 GLU 466 HG3 0.14 0.11 -0.48 -0.04 2.34 2.07 1npzB1 ILE 467 H -0.03 0.25 0.05 -0.55 8.25 7.97 1npzB1 ILE 467 HA -0.02 0.08 0.54 -0.75 4.18 4.02 1npzB1 ILE 467 HB -0.02 0.08 0.05 -0.04 1.89 1.97 1npzB1 ILE 467 HG12 -0.02 0.21 -0.04 -0.04 1.49 1.60 1npzB1 ILE 467 HG13 -0.04 -0.07 -0.10 -0.04 1.21 0.96 1npzB1 ILE 467 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.83 1npzB1 ILE 467 HD13 -0.02 0.03 -0.15 -0.04 0.88 0.70