============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 12 0.900 2.075 45.071 -16.741 -99.200 -91.000 HIS 19 0.900 0.332 44.618 -6.490 -99.200 -91.000 PHE 30 1.000 -2.075 50.133 8.966 -99.200 -91.000 TYR 38 0.840 -2.262 43.754 22.960 -99.200 -91.000 TRP 44 1.040 -18.002 44.821 18.623 -99.200 -91.000 TRP6 44 1.020 -19.128 42.747 18.619 -99.200 -91.000 TYR 49 0.840 -29.927 48.048 17.371 -99.200 -91.000 TYR 65 0.840 -17.781 35.778 14.942 -99.200 -91.000 PHE 69 1.000 -11.475 40.410 25.058 -99.200 -91.000 TYR 70 0.840 -4.588 39.385 21.540 -99.200 -91.000 TYR 73 0.840 2.113 44.107 25.884 -99.200 -91.000 PHE 74 1.000 4.525 38.352 23.836 -99.200 -91.000 TYR 76 0.840 -5.913 31.807 28.400 -99.200 -91.000 TYR 83 0.840 -25.936 34.485 17.257 -99.200 -91.000 HIS 94 0.900 -34.858 37.857 25.639 -99.200 -91.000 PHE 98 1.000 -24.398 33.262 22.543 -99.200 -91.000 PHE 99 1.000 -14.531 34.914 26.674 -99.200 -91.000 TYR 106 0.840 2.480 34.233 21.488 -99.200 -91.000 TRP 112 1.040 -4.835 25.869 26.898 -99.200 -91.000 TRP6 112 1.020 -6.348 27.422 25.961 -99.200 -91.000 PHE 114 1.000 -10.597 32.177 29.580 -99.200 -91.000 HIS 131 0.900 -22.778 51.704 31.890 -99.200 -91.000 PHE 136 1.000 -19.474 33.211 31.018 -99.200 -91.000 PHE 145 1.000 -15.676 28.600 28.843 -99.200 -91.000 PHE 161 1.000 -25.897 40.563 28.457 -99.200 -91.000 TYR 172 0.840 -29.589 49.993 28.061 -99.200 -91.000 PHE 179 1.000 -19.862 53.021 21.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmsA1 ASN 313 HA -0.01 0.05 0.19 -0.75 4.76 4.24 1zmsA1 ASN 313 HB2 -0.01 0.13 0.08 -0.04 2.88 3.04 1zmsA1 ASN 313 HB3 -0.01 -0.10 0.01 -0.04 2.79 2.65 1zmsA1 ASN 313 HD21 -0.01 0.11 0.07 -0.04 7.03 7.16 1zmsA1 ASN 313 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 1zmsA1 THR 314 H -0.01 0.18 0.17 -0.55 8.28 8.08 1zmsA1 THR 314 HA -0.01 0.18 0.75 -0.75 4.39 4.55 1zmsA1 THR 314 HB -0.01 0.08 0.11 -0.04 4.32 4.46 1zmsA1 THR 314 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1zmsA1 GLY 315 H -0.01 0.11 0.03 -0.55 8.43 8.01 1zmsA1 GLY 315 HA2 -0.01 0.10 0.42 -0.51 4.01 4.00 1zmsA1 GLY 315 HA3 -0.01 0.12 0.28 -0.51 4.01 3.89 1zmsA1 LEU 316 H -0.02 0.13 -0.76 -0.55 8.37 7.18 1zmsA1 LEU 316 HA -0.02 0.11 0.51 -0.75 4.35 4.19 1zmsA1 LEU 316 HB2 -0.01 0.29 0.05 -0.04 1.64 1.92 1zmsA1 LEU 316 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 1zmsA1 LEU 316 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 1zmsA1 LEU 316 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1zmsA1 LEU 316 HD23 -0.01 0.06 0.03 -0.04 0.89 0.93 1zmsA1 LEU 317 H -0.02 0.18 -0.09 -0.55 8.37 7.90 1zmsA1 LEU 317 HA -0.04 0.07 0.44 -0.75 4.35 4.06 1zmsA1 LEU 317 HB2 -0.02 0.10 0.22 -0.04 1.64 1.90 1zmsA1 LEU 317 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 1zmsA1 LEU 317 HG -0.01 0.07 0.16 -0.04 1.64 1.81 1zmsA1 LEU 317 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1zmsA1 LEU 317 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1zmsA1 GLU 318 H -0.03 0.59 -0.10 -0.55 8.60 8.51 1zmsA1 GLU 318 HA -0.03 0.04 0.45 -0.75 4.29 3.99 1zmsA1 GLU 318 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 1zmsA1 GLU 318 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.98 1zmsA1 GLU 318 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1zmsA1 GLU 318 HG3 -0.02 0.38 0.09 -0.04 2.34 2.75 1zmsA1 SER 319 H -0.04 0.32 -0.41 -0.55 8.46 7.79 1zmsA1 SER 319 HA -0.04 0.02 0.44 -0.75 4.49 4.16 1zmsA1 SER 319 HB2 -0.04 0.08 0.18 -0.04 3.95 4.13 1zmsA1 SER 319 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.87 1zmsA1 GLN 320 H -0.08 0.60 -0.13 -0.55 8.47 8.31 1zmsA1 GLN 320 HA -0.19 0.01 0.43 -0.75 4.36 3.85 1zmsA1 GLN 320 HB2 -0.14 0.11 0.19 -0.04 2.15 2.26 1zmsA1 GLN 320 HB3 -0.30 -0.05 0.04 -0.04 2.02 1.68 1zmsA1 GLN 320 HG2 -0.07 0.35 0.12 -0.04 2.40 2.76 1zmsA1 GLN 320 HG3 -0.07 -0.04 0.01 -0.04 2.39 2.25 1zmsA1 GLN 320 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1zmsA1 GLN 320 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 1zmsA1 LEU 321 H -0.12 0.59 -0.12 -0.55 8.37 8.17 1zmsA1 LEU 321 HA -0.12 -0.00 0.41 -0.75 4.35 3.89 1zmsA1 LEU 321 HB2 -0.05 0.10 0.21 -0.04 1.64 1.86 1zmsA1 LEU 321 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.54 1zmsA1 LEU 321 HG -0.05 0.11 0.06 -0.04 1.64 1.72 1zmsA1 LEU 321 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1zmsA1 LEU 321 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1zmsA1 SER 322 H -0.06 0.61 -0.17 -0.55 8.46 8.29 1zmsA1 SER 322 HA -0.02 -0.04 0.40 -0.75 4.49 4.08 1zmsA1 SER 322 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 1zmsA1 SER 322 HB3 -0.04 0.20 0.24 -0.04 3.93 4.29 1zmsA1 ARG 323 H -0.08 0.63 -0.10 -0.55 8.46 8.35 1zmsA1 ARG 323 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 1zmsA1 ARG 323 HB2 -0.10 0.13 0.25 -0.04 1.90 2.13 1zmsA1 ARG 323 HB3 0.04 -0.02 0.00 -0.04 1.80 1.78 1zmsA1 ARG 323 HG2 0.00 -0.04 0.07 -0.04 1.67 1.65 1zmsA1 ARG 323 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1zmsA1 ARG 323 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1zmsA1 ARG 323 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1zmsA1 HIS 324 H -0.08 0.64 -0.08 -0.55 8.41 8.35 1zmsA1 HIS 324 HA -0.05 -0.03 0.40 -0.75 4.63 4.21 1zmsA1 HIS 324 HB2 -0.02 0.15 0.24 -0.04 3.26 3.59 1zmsA1 HIS 324 HB3 -0.03 -0.07 0.02 -0.04 3.20 3.08 1zmsA1 HIS 324 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.87 1zmsA1 HIS 324 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.67 1zmsA1 ASP 325 H 0.06 0.79 0.04 -0.55 8.40 8.74 1zmsA1 ASP 325 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 1zmsA1 ASP 325 HB2 0.02 0.03 0.11 -0.04 2.71 2.82 1zmsA1 ASP 325 HB3 0.01 0.08 0.15 -0.04 2.70 2.89 1zmsA1 GLN 326 H 0.01 0.69 -0.14 -0.55 8.47 8.48 1zmsA1 GLN 326 HA -0.01 -0.03 0.43 -0.75 4.36 3.99 1zmsA1 GLN 326 HB2 -0.00 0.10 0.18 -0.04 2.15 2.38 1zmsA1 GLN 326 HB3 -0.00 0.14 0.22 -0.04 2.02 2.34 1zmsA1 GLN 326 HG2 -0.00 -0.05 0.08 -0.04 2.40 2.38 1zmsA1 GLN 326 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1zmsA1 GLN 326 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 1zmsA1 GLN 326 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1zmsA1 MET 327 H -0.02 0.62 -0.02 -0.55 8.47 8.50 1zmsA1 MET 327 HA -0.10 -0.04 0.47 -0.75 4.52 4.10 1zmsA1 MET 327 HB2 -0.08 -0.01 0.13 -0.04 2.15 2.15 1zmsA1 MET 327 HB3 -0.12 0.12 0.19 -0.04 2.03 2.18 1zmsA1 MET 327 HG2 -0.64 0.01 -0.19 -0.04 2.63 1.77 1zmsA1 MET 327 HG3 -0.46 -0.10 0.08 -0.04 2.56 2.04 1zmsA1 MET 327 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.01 1zmsA1 LEU 328 H -0.08 0.77 -0.03 -0.55 8.37 8.48 1zmsA1 LEU 328 HA -0.13 -0.03 0.45 -0.75 4.35 3.89 1zmsA1 LEU 328 HB2 -0.02 0.14 0.20 -0.04 1.64 1.91 1zmsA1 LEU 328 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1zmsA1 LEU 328 HG -0.07 0.02 0.02 -0.04 1.64 1.57 1zmsA1 LEU 328 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1zmsA1 LEU 328 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1zmsA1 SER 329 H -0.03 0.58 -0.22 -0.55 8.46 8.24 1zmsA1 SER 329 HA 0.01 -0.02 0.41 -0.75 4.49 4.14 1zmsA1 SER 329 HB2 -0.00 0.32 0.29 -0.04 3.95 4.52 1zmsA1 SER 329 HB3 0.01 -0.09 0.03 -0.04 3.93 3.84 1zmsA1 VAL 330 H -0.01 0.48 0.04 -0.55 8.24 8.20 1zmsA1 VAL 330 HA 0.04 -0.02 0.44 -0.75 4.13 3.83 1zmsA1 VAL 330 HB 0.02 0.14 0.25 -0.04 2.12 2.49 1zmsA1 VAL 330 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.90 1zmsA1 VAL 330 HG23 0.01 0.04 0.09 -0.04 0.95 1.04 1zmsA1 HIS 331 H 0.08 0.71 -0.02 -0.55 8.41 8.63 1zmsA1 HIS 331 HA 0.01 -0.05 0.39 -0.75 4.63 4.22 1zmsA1 HIS 331 HB2 0.00 0.19 0.19 -0.04 3.26 3.61 1zmsA1 HIS 331 HB3 0.00 -0.05 0.01 -0.04 3.20 3.12 1zmsA1 HIS 331 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1zmsA1 HIS 331 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1zmsA1 ASP 332 H 0.09 0.53 -0.33 -0.55 8.40 8.14 1zmsA1 ASP 332 HA 0.05 -0.03 0.45 -0.75 4.63 4.35 1zmsA1 ASP 332 HB2 0.04 0.26 0.27 -0.04 2.71 3.23 1zmsA1 ASP 332 HB3 0.03 -0.07 -0.02 -0.04 2.70 2.61 1zmsA1 ILE 333 H 0.04 0.51 0.02 -0.55 8.25 8.27 1zmsA1 ILE 333 HA 0.02 0.01 0.57 -0.75 4.18 4.03 1zmsA1 ILE 333 HB 0.03 0.14 0.25 -0.04 1.89 2.26 1zmsA1 ILE 333 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1zmsA1 ILE 333 HG13 0.02 -0.04 0.06 -0.04 1.21 1.21 1zmsA1 ILE 333 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.76 1zmsA1 ILE 333 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 1zmsA1 ARG 334 H 0.04 0.63 0.04 -0.55 8.46 8.63 1zmsA1 ARG 334 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1zmsA1 ARG 334 HB2 0.01 0.17 0.19 -0.04 1.90 2.23 1zmsA1 ARG 334 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 1zmsA1 ARG 334 HG2 0.04 -0.00 0.04 -0.04 1.67 1.70 1zmsA1 ARG 334 HG3 0.08 -0.04 -0.15 -0.04 1.67 1.52 1zmsA1 ARG 334 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 1zmsA1 ARG 334 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 1zmsA1 LEU 335 H 0.03 0.70 -0.21 -0.55 8.37 8.34 1zmsA1 LEU 335 HA 0.02 -0.02 0.41 -0.75 4.35 4.01 1zmsA1 LEU 335 HB2 0.03 0.13 0.22 -0.04 1.64 1.99 1zmsA1 LEU 335 HB3 0.03 -0.06 0.00 -0.04 1.64 1.57 1zmsA1 LEU 335 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1zmsA1 LEU 335 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1zmsA1 LEU 335 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1zmsA1 ALA 336 H 0.03 0.63 0.03 -0.55 8.40 8.55 1zmsA1 ALA 336 HA 0.04 -0.04 0.44 -0.75 4.34 4.02 1zmsA1 ALA 336 HB3 0.02 0.01 0.19 -0.04 1.41 1.59 1zmsA1 ASP 337 H 0.02 0.87 -0.02 -0.55 8.40 8.72 1zmsA1 ASP 337 HA 0.01 -0.03 0.42 -0.75 4.63 4.27 1zmsA1 ASP 337 HB2 0.00 0.19 0.17 -0.04 2.71 3.03 1zmsA1 ASP 337 HB3 -0.00 -0.07 0.04 -0.04 2.70 2.62 1zmsA1 MET 338 H 0.02 0.59 -0.12 -0.55 8.47 8.41 1zmsA1 MET 338 HA -0.03 -0.05 0.42 -0.75 4.52 4.11 1zmsA1 MET 338 HB2 0.07 0.15 0.16 -0.04 2.15 2.49 1zmsA1 MET 338 HB3 0.00 -0.08 0.08 -0.04 2.03 1.98 1zmsA1 MET 338 HG2 -0.04 -0.10 0.06 -0.04 2.63 2.52 1zmsA1 MET 338 HG3 0.00 0.54 0.19 -0.04 2.56 3.26 1zmsA1 MET 338 HE3 -0.05 -0.01 0.00 -0.04 2.10 1.99 1zmsA1 ASP 339 H 0.08 0.54 -0.14 -0.55 8.40 8.33 1zmsA1 ASP 339 HA 0.23 -0.02 0.47 -0.75 4.63 4.56 1zmsA1 ASP 339 HB2 0.06 0.20 0.23 -0.04 2.71 3.17 1zmsA1 ASP 339 HB3 0.07 -0.07 0.07 -0.04 2.70 2.72 1zmsA1 LEU 340 H 0.06 0.54 -0.07 -0.55 8.37 8.35 1zmsA1 LEU 340 HA 0.05 -0.01 0.47 -0.75 4.35 4.11 1zmsA1 LEU 340 HB2 0.03 0.21 0.28 -0.04 1.64 2.12 1zmsA1 LEU 340 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1zmsA1 LEU 340 HG 0.03 -0.02 0.05 -0.04 1.64 1.65 1zmsA1 LEU 340 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1zmsA1 LEU 340 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 1zmsA1 ARG 341 H 0.02 0.63 0.03 -0.55 8.46 8.59 1zmsA1 ARG 341 HA -0.00 -0.02 0.41 -0.75 4.34 3.97 1zmsA1 ARG 341 HB2 -0.03 0.05 0.09 -0.04 1.90 1.96 1zmsA1 ARG 341 HB3 -0.11 0.09 0.14 -0.04 1.80 1.88 1zmsA1 ARG 341 HG2 -0.11 -0.01 -0.04 -0.04 1.67 1.47 1zmsA1 ARG 341 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.62 1zmsA1 ARG 341 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1zmsA1 ARG 341 HD3 -0.12 0.00 -0.01 -0.04 3.22 3.06 1zmsA1 PHE 342 H 0.13 0.70 -0.16 -0.55 8.34 8.46 1zmsA1 PHE 342 HA 0.03 -0.02 0.47 -0.75 4.62 4.34 1zmsA1 PHE 342 HB2 0.02 0.18 0.28 -0.04 3.15 3.59 1zmsA1 PHE 342 HB3 0.02 -0.03 0.02 -0.04 3.06 3.02 1zmsA1 PHE 342 HD2 0.02 0.01 -0.00 -0.04 7.28 7.27 1zmsA1 PHE 342 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.32 1zmsA1 PHE 342 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1zmsA1 GLN 343 H 0.18 0.55 -0.04 -0.55 8.47 8.61 1zmsA1 GLN 343 HA 0.11 -0.04 0.37 -0.75 4.36 4.04 1zmsA1 GLN 343 HB2 0.08 0.01 0.18 -0.04 2.15 2.38 1zmsA1 GLN 343 HB3 0.07 0.24 0.26 -0.04 2.02 2.56 1zmsA1 GLN 343 HG2 0.05 0.01 -0.20 -0.04 2.40 2.23 1zmsA1 GLN 343 HG3 0.06 -0.05 0.03 -0.04 2.39 2.39 1zmsA1 GLN 343 HE21 0.05 -0.04 0.01 -0.04 6.97 6.95 1zmsA1 GLN 343 HE22 0.06 0.00 0.00 -0.04 7.69 7.71 1zmsA1 VAL 344 H 0.06 0.54 -0.11 -0.55 8.24 8.18 1zmsA1 VAL 344 HA 0.03 -0.01 0.41 -0.75 4.13 3.80 1zmsA1 VAL 344 HB 0.03 0.09 0.18 -0.04 2.12 2.38 1zmsA1 VAL 344 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 1zmsA1 VAL 344 HG23 0.01 0.07 0.05 -0.04 0.95 1.04 1zmsA1 LEU 345 H 0.07 0.50 -0.07 -0.55 8.37 8.32 1zmsA1 LEU 345 HA 0.10 -0.02 0.45 -0.75 4.35 4.12 1zmsA1 LEU 345 HB2 0.07 0.21 0.30 -0.04 1.64 2.18 1zmsA1 LEU 345 HB3 0.10 -0.05 0.00 -0.04 1.64 1.66 1zmsA1 LEU 345 HG 0.08 -0.05 0.07 -0.04 1.64 1.70 1zmsA1 LEU 345 HD13 -0.00 0.00 0.06 -0.04 0.93 0.94 1zmsA1 LEU 345 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1zmsA1 GLU 346 H 0.14 0.73 0.06 -0.55 8.60 8.98 1zmsA1 GLU 346 HA 0.11 -0.04 0.39 -0.75 4.29 4.00 1zmsA1 GLU 346 HB2 0.09 0.09 0.06 -0.04 2.09 2.30 1zmsA1 GLU 346 HB3 0.08 -0.08 0.11 -0.04 1.99 2.06 1zmsA1 GLU 346 HG2 0.15 -0.08 0.05 -0.04 2.34 2.41 1zmsA1 GLU 346 HG3 0.22 0.37 0.07 -0.04 2.34 2.95 1zmsA1 THR 347 H 0.08 0.37 -0.72 -0.55 8.28 7.46 1zmsA1 THR 347 HA 0.06 0.12 0.98 -0.75 4.39 4.80 1zmsA1 THR 347 HB 0.04 -0.11 0.24 -0.04 4.32 4.45 1zmsA1 THR 347 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.19 1zmsA1 ALA 348 H 0.08 0.59 0.04 -0.55 8.40 8.57 1zmsA1 ALA 348 HA 0.01 0.15 0.60 -0.75 4.34 4.34 1zmsA1 ALA 348 HB3 0.07 -0.03 0.14 -0.04 1.41 1.55 1zmsA1 SER 349 H -0.20 0.21 0.31 -0.55 8.46 8.23 1zmsA1 SER 349 HA -0.04 0.13 0.80 -0.75 4.49 4.62 1zmsA1 SER 349 HB2 0.02 0.14 0.01 -0.04 3.95 4.08 1zmsA1 SER 349 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 1zmsA1 TYR 350 H 0.09 0.20 0.09 -0.55 8.29 8.11 1zmsA1 TYR 350 HA 0.09 0.23 0.92 -0.75 4.56 5.04 1zmsA1 TYR 350 HB2 -0.36 0.03 0.02 -0.04 3.06 2.71 1zmsA1 TYR 350 HB3 -0.35 -0.15 -0.12 -0.04 2.98 2.31 1zmsA1 TYR 350 HD2 -0.08 0.05 -0.20 -0.04 7.15 6.88 1zmsA1 TYR 350 HE2 -0.30 0.08 -0.11 -0.04 6.85 6.49 1zmsA1 ASN 351 H 0.07 0.07 -0.02 -0.55 8.53 8.10 1zmsA1 ASN 351 HA 0.01 0.28 0.84 -0.75 4.76 5.14 1zmsA1 ASN 351 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 1zmsA1 ASN 351 HB3 0.02 0.01 -0.04 -0.04 2.79 2.73 1zmsA1 ASN 351 HD21 0.04 0.05 -0.01 -0.04 7.03 7.07 1zmsA1 ASN 351 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 1zmsA1 GLY 352 H 0.10 0.62 0.13 -0.55 8.43 8.73 1zmsA1 GLY 352 HA2 0.11 -0.00 0.05 -0.51 4.01 3.66 1zmsA1 GLY 352 HA3 0.11 0.16 0.46 -0.51 4.01 4.22 1zmsA1 VAL 353 H 0.19 0.02 -0.19 -0.55 8.24 7.71 1zmsA1 VAL 353 HA 0.09 0.34 1.09 -0.75 4.13 4.91 1zmsA1 VAL 353 HB 0.05 -0.09 -0.01 -0.04 2.12 2.03 1zmsA1 VAL 353 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 1zmsA1 VAL 353 HG23 0.05 0.03 -0.16 -0.04 0.95 0.82 1zmsA1 LEU 354 H -0.23 0.68 0.33 -0.55 8.37 8.61 1zmsA1 LEU 354 HA -0.22 0.22 0.91 -0.75 4.35 4.50 1zmsA1 LEU 354 HB2 -1.99 -0.00 -0.16 -0.04 1.64 -0.56 1zmsA1 LEU 354 HB3 -0.70 -0.14 0.09 -0.04 1.64 0.86 1zmsA1 LEU 354 HG -0.71 0.01 -0.11 -0.04 1.64 0.79 1zmsA1 LEU 354 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.55 1zmsA1 LEU 354 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.59 1zmsA1 ILE 355 H -0.03 0.35 0.10 -0.55 8.25 8.12 1zmsA1 ILE 355 HA 0.06 0.19 0.88 -0.75 4.18 4.56 1zmsA1 ILE 355 HB 0.06 0.03 0.15 -0.04 1.89 2.09 1zmsA1 ILE 355 HG12 0.00 -0.03 -0.32 -0.04 1.49 1.10 1zmsA1 ILE 355 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 1zmsA1 ILE 355 HG23 0.18 -0.02 -0.19 -0.04 0.93 0.86 1zmsA1 ILE 355 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1zmsA1 TRP 356 H 0.24 1.05 0.29 -0.55 7.97 9.00 1zmsA1 TRP 356 HA -0.02 0.14 0.91 -0.75 4.62 4.90 1zmsA1 TRP 356 HB2 -0.08 -0.02 -0.01 -0.04 3.23 3.08 1zmsA1 TRP 356 HB3 -0.05 -0.04 0.14 -0.04 3.23 3.24 1zmsA1 TRP 356 HD1 -0.04 0.01 0.03 -0.04 7.22 7.18 1zmsA1 TRP 356 HE1 -0.03 0.07 -0.10 -0.04 10.20 10.10 1zmsA1 TRP 356 HE3 -0.06 -0.01 -0.16 -0.04 7.59 7.32 1zmsA1 TRP 356 HZ2 -0.02 0.02 -0.40 -0.04 7.44 6.99 1zmsA1 TRP 356 HZ3 -0.06 -0.07 -0.47 -0.04 7.13 6.49 1zmsA1 TRP 356 HH2 -0.09 0.23 -0.52 -0.04 7.19 6.76 1zmsA1 LYS 357 H 0.33 0.24 0.19 -0.55 8.42 8.63 1zmsA1 LYS 357 HA -0.60 0.17 0.87 -0.75 4.32 4.01 1zmsA1 LYS 357 HB2 0.09 0.03 0.00 -0.04 1.87 1.95 1zmsA1 LYS 357 HB3 0.03 0.01 0.16 -0.04 1.79 1.95 1zmsA1 LYS 357 HG2 -0.32 -0.06 -0.27 -0.04 1.46 0.78 1zmsA1 LYS 357 HG3 -1.17 0.02 -0.08 -0.04 1.46 0.19 1zmsA1 LYS 357 HD2 0.21 0.03 -0.04 -0.04 1.69 1.85 1zmsA1 LYS 357 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1zmsA1 LYS 357 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.80 1zmsA1 LYS 357 HE3 0.37 0.02 -0.08 -0.04 2.99 3.26 1zmsA1 ILE 358 H -0.53 0.72 0.29 -0.55 8.25 8.18 1zmsA1 ILE 358 HA -0.17 0.20 1.05 -0.75 4.18 4.51 1zmsA1 ILE 358 HB -0.37 -0.06 0.12 -0.04 1.89 1.53 1zmsA1 ILE 358 HG12 -0.73 0.09 -0.23 -0.04 1.49 0.58 1zmsA1 ILE 358 HG13 -1.17 -0.05 -0.56 -0.04 1.21 -0.61 1zmsA1 ILE 358 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.50 1zmsA1 ILE 358 HD13 -1.46 -0.02 -0.19 -0.04 0.88 -0.83 1zmsA1 ARG 359 H -0.07 0.19 0.10 -0.55 8.46 8.13 1zmsA1 ARG 359 HA -0.07 0.16 0.76 -0.75 4.34 4.44 1zmsA1 ARG 359 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 1zmsA1 ARG 359 HB3 -0.02 0.01 0.14 -0.04 1.80 1.89 1zmsA1 ARG 359 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 1zmsA1 ARG 359 HG3 -0.08 -0.03 -0.10 -0.04 1.67 1.42 1zmsA1 ARG 359 HD2 -0.01 0.01 0.04 -0.04 3.22 3.21 1zmsA1 ARG 359 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1zmsA1 ASP 360 H 0.00 0.40 0.35 -0.55 8.40 8.60 1zmsA1 ASP 360 HA 0.02 -0.02 0.42 -0.75 4.63 4.30 1zmsA1 ASP 360 HB2 -0.01 0.29 0.24 -0.04 2.71 3.18 1zmsA1 ASP 360 HB3 -0.01 -0.16 0.22 -0.04 2.70 2.71 1zmsA1 TYR 361 H 0.11 0.38 -0.09 -0.55 8.29 8.15 1zmsA1 TYR 361 HA -0.06 0.13 0.19 -0.75 4.56 4.06 1zmsA1 TYR 361 HB2 -0.07 0.08 -0.15 -0.04 3.06 2.88 1zmsA1 TYR 361 HB3 -0.03 -0.12 -0.07 -0.04 2.98 2.72 1zmsA1 TYR 361 HD2 -0.05 -0.01 -0.22 -0.04 7.15 6.82 1zmsA1 TYR 361 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.71 1zmsA1 LYS 362 H 0.13 0.07 -0.16 -0.55 8.42 7.90 1zmsA1 LYS 362 HA 0.03 0.11 0.37 -0.75 4.32 4.08 1zmsA1 LYS 362 HB2 0.05 -0.06 0.10 -0.04 1.87 1.92 1zmsA1 LYS 362 HB3 0.02 0.07 -0.06 -0.04 1.79 1.79 1zmsA1 LYS 362 HG2 0.11 0.05 0.02 -0.04 1.46 1.60 1zmsA1 LYS 362 HG3 0.11 -0.04 0.03 -0.04 1.46 1.51 1zmsA1 LYS 362 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 1zmsA1 LYS 362 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 1zmsA1 LYS 362 HE2 0.03 0.04 -0.00 -0.04 2.99 3.01 1zmsA1 LYS 362 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1zmsA1 ARG 363 H -0.01 0.09 -0.11 -0.55 8.46 7.87 1zmsA1 ARG 363 HA -0.03 0.05 0.37 -0.75 4.34 3.98 1zmsA1 ARG 363 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 1zmsA1 ARG 363 HB3 -0.02 0.10 0.10 -0.04 1.80 1.94 1zmsA1 ARG 363 HG2 -0.02 0.00 -0.17 -0.04 1.67 1.44 1zmsA1 ARG 363 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1zmsA1 ARG 363 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1zmsA1 ARG 363 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1zmsA1 ARG 364 H -0.08 0.58 -0.15 -0.55 8.46 8.26 1zmsA1 ARG 364 HA -0.07 0.03 0.40 -0.75 4.34 3.95 1zmsA1 ARG 364 HB2 -0.16 0.06 -0.01 -0.04 1.90 1.75 1zmsA1 ARG 364 HB3 -0.11 -0.04 -0.06 -0.04 1.80 1.55 1zmsA1 ARG 364 HG2 -0.03 -0.06 -0.01 -0.04 1.67 1.53 1zmsA1 ARG 364 HG3 -0.05 0.06 0.09 -0.04 1.67 1.73 1zmsA1 ARG 364 HD2 -0.06 0.04 -0.24 -0.04 3.22 2.92 1zmsA1 ARG 364 HD3 -0.05 -0.09 -0.09 -0.04 3.22 2.95 1zmsA1 LYS 365 H -0.28 0.60 -0.20 -0.55 8.42 7.99 1zmsA1 LYS 365 HA -0.24 -0.02 0.41 -0.75 4.32 3.72 1zmsA1 LYS 365 HB2 -0.69 0.29 0.17 -0.04 1.87 1.60 1zmsA1 LYS 365 HB3 -0.19 0.01 0.09 -0.04 1.79 1.66 1zmsA1 LYS 365 HG2 -0.42 0.00 -0.02 -0.04 1.46 0.99 1zmsA1 LYS 365 HG3 -0.13 -0.03 -0.04 -0.04 1.46 1.21 1zmsA1 LYS 365 HD2 -0.06 -0.02 -0.19 -0.04 1.69 1.38 1zmsA1 LYS 365 HD3 -0.09 -0.11 -0.04 -0.04 1.68 1.40 1zmsA1 LYS 365 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1zmsA1 LYS 365 HE3 0.01 0.28 -0.03 -0.04 2.99 3.21 1zmsA1 GLN 366 H -0.09 0.64 -0.04 -0.55 8.47 8.43 1zmsA1 GLN 366 HA -0.03 0.01 0.44 -0.75 4.36 4.02 1zmsA1 GLN 366 HB2 -0.04 0.14 0.20 -0.04 2.15 2.42 1zmsA1 GLN 366 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 1zmsA1 GLN 366 HG2 -0.02 0.00 0.04 -0.04 2.40 2.38 1zmsA1 GLN 366 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 1zmsA1 GLN 366 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1zmsA1 GLN 366 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1zmsA1 GLU 367 H -0.05 0.49 -0.26 -0.55 8.60 8.23 1zmsA1 GLU 367 HA -0.02 0.01 0.46 -0.75 4.29 4.00 1zmsA1 GLU 367 HB2 -0.03 0.17 0.05 -0.04 2.09 2.24 1zmsA1 GLU 367 HB3 -0.01 -0.12 0.04 -0.04 1.99 1.86 1zmsA1 GLU 367 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1zmsA1 GLU 367 HG3 -0.03 0.60 0.10 -0.04 2.34 2.97 1zmsA1 ALA 368 H -0.05 0.37 -0.46 -0.55 8.40 7.72 1zmsA1 ALA 368 HA -0.00 0.18 0.40 -0.75 4.34 4.16 1zmsA1 ALA 368 HB3 -0.02 0.03 0.17 -0.04 1.41 1.55 1zmsA1 VAL 369 H -0.02 0.40 -0.04 -0.55 8.24 8.04 1zmsA1 VAL 369 HA 0.01 0.07 0.45 -0.75 4.13 3.91 1zmsA1 VAL 369 HB -0.01 0.08 0.22 -0.04 2.12 2.37 1zmsA1 VAL 369 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1zmsA1 VAL 369 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 1zmsA1 MET 370 H -0.01 0.63 -0.00 -0.55 8.47 8.55 1zmsA1 MET 370 HA 0.00 0.04 0.34 -0.75 4.52 4.15 1zmsA1 MET 370 HB2 -0.00 -0.07 0.04 -0.04 2.15 2.08 1zmsA1 MET 370 HB3 0.00 -0.03 0.11 -0.04 2.03 2.07 1zmsA1 MET 370 HG2 -0.01 0.50 0.14 -0.04 2.63 3.22 1zmsA1 MET 370 HG3 -0.00 -0.08 -0.00 -0.04 2.56 2.43 1zmsA1 MET 370 HE3 -0.00 -0.02 -0.00 -0.04 2.10 2.04 1zmsA1 GLY 371 H 0.01 0.20 -1.33 -0.55 8.43 6.76 1zmsA1 GLY 371 HA2 0.02 0.05 0.19 -0.51 4.01 3.75 1zmsA1 GLY 371 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1zmsA1 LYS 372 H 0.00 0.31 -0.25 -0.55 8.42 7.93 1zmsA1 LYS 372 HA 0.00 0.09 0.56 -0.75 4.32 4.22 1zmsA1 LYS 372 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1zmsA1 LYS 372 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.65 1zmsA1 LYS 372 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1zmsA1 LYS 372 HG3 0.00 0.06 -0.04 -0.04 1.46 1.43 1zmsA1 LYS 372 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1zmsA1 LYS 372 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1zmsA1 LYS 372 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1zmsA1 LYS 372 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1zmsA1 THR 373 H -0.00 0.57 -0.16 -0.55 8.28 8.13 1zmsA1 THR 373 HA -0.00 0.11 0.69 -0.75 4.39 4.44 1zmsA1 THR 373 HB -0.02 -0.03 -0.00 -0.04 4.32 4.23 1zmsA1 THR 373 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 1zmsA1 LEU 374 H -0.00 0.16 0.01 -0.55 8.37 7.99 1zmsA1 LEU 374 HA 0.03 0.11 0.54 -0.75 4.35 4.28 1zmsA1 LEU 374 HB2 0.01 -0.04 0.08 -0.04 1.64 1.64 1zmsA1 LEU 374 HB3 0.17 -0.02 0.03 -0.04 1.64 1.78 1zmsA1 LEU 374 HG 0.03 0.03 -0.01 -0.04 1.64 1.65 1zmsA1 LEU 374 HD13 0.08 -0.00 0.01 -0.04 0.93 0.97 1zmsA1 LEU 374 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 1zmsA1 SER 375 H -0.14 0.11 0.01 -0.55 8.46 7.89 1zmsA1 SER 375 HA -0.31 0.26 1.10 -0.75 4.49 4.79 1zmsA1 SER 375 HB2 -0.70 0.01 0.02 -0.04 3.95 3.23 1zmsA1 SER 375 HB3 -1.77 -0.06 -0.21 -0.04 3.93 1.85 1zmsA1 LEU 376 H -0.12 0.50 0.38 -0.55 8.37 8.58 1zmsA1 LEU 376 HA 0.14 0.17 0.86 -0.75 4.35 4.77 1zmsA1 LEU 376 HB2 0.24 -0.08 -0.03 -0.04 1.64 1.73 1zmsA1 LEU 376 HB3 0.39 0.08 0.01 -0.04 1.64 2.07 1zmsA1 LEU 376 HG -0.02 -0.06 -0.36 -0.04 1.64 1.16 1zmsA1 LEU 376 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.74 1zmsA1 LEU 376 HD23 0.05 0.10 -0.07 -0.04 0.89 0.92 1zmsA1 TYR 377 H 0.30 0.20 0.17 -0.55 8.29 8.40 1zmsA1 TYR 377 HA -0.18 0.36 1.23 -0.75 4.56 5.21 1zmsA1 TYR 377 HB2 -0.13 -0.04 0.06 -0.04 3.06 2.91 1zmsA1 TYR 377 HB3 -0.23 0.17 0.05 -0.04 2.98 2.93 1zmsA1 TYR 377 HD2 -0.08 0.00 -0.15 -0.04 7.15 6.88 1zmsA1 TYR 377 HE2 -0.07 -0.01 -0.16 -0.04 6.85 6.57 1zmsA1 SER 378 H -0.87 0.39 0.30 -0.55 8.46 7.73 1zmsA1 SER 378 HA -2.05 0.07 0.59 -0.75 4.49 2.35 1zmsA1 SER 378 HB2 -0.93 0.02 0.14 -0.04 3.95 3.14 1zmsA1 SER 378 HB3 -1.60 -0.08 0.08 -0.04 3.93 2.30 1zmsA1 GLN 379 H -0.42 0.07 0.17 -0.55 8.47 7.74 1zmsA1 GLN 379 HA -0.14 0.07 0.52 -0.75 4.36 4.06 1zmsA1 GLN 379 HB2 -0.05 0.06 0.16 -0.04 2.15 2.28 1zmsA1 GLN 379 HB3 -0.09 -0.06 0.14 -0.04 2.02 1.97 1zmsA1 GLN 379 HG2 -0.07 0.16 -0.22 -0.04 2.40 2.23 1zmsA1 GLN 379 HG3 -0.02 0.12 -0.03 -0.04 2.39 2.41 1zmsA1 GLN 379 HE21 -0.05 -0.06 0.04 -0.04 6.97 6.87 1zmsA1 GLN 379 HE22 -0.06 0.19 0.05 -0.04 7.69 7.83 1zmsA1 PRO 380 HA -0.06 0.25 0.71 -0.51 4.44 4.82 1zmsA1 PRO 380 HB2 -0.16 -0.03 0.00 -0.04 2.28 2.05 1zmsA1 PRO 380 HB3 -0.18 0.04 0.08 -0.04 2.02 1.92 1zmsA1 PRO 380 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.03 1zmsA1 PRO 380 HG3 -0.07 0.03 0.01 -0.04 2.03 1.95 1zmsA1 PRO 380 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 1zmsA1 PRO 380 HD3 -0.06 0.07 0.22 -0.04 3.65 3.84 1zmsA1 PHE 381 H -0.14 0.52 0.33 -0.55 8.34 8.50 1zmsA1 PHE 381 HA -0.30 0.10 0.81 -0.75 4.62 4.47 1zmsA1 PHE 381 HB2 -0.12 0.01 0.06 -0.04 3.15 3.06 1zmsA1 PHE 381 HB3 -0.13 0.09 -0.15 -0.04 3.06 2.82 1zmsA1 PHE 381 HD2 -0.08 0.05 -0.38 -0.04 7.28 6.82 1zmsA1 PHE 381 HE2 0.05 0.07 -0.39 -0.04 7.38 7.07 1zmsA1 PHE 381 HZ 0.28 -0.02 -0.22 -0.04 7.32 7.32 1zmsA1 TYR 382 H -0.06 0.77 0.38 -0.55 8.29 8.83 1zmsA1 TYR 382 HA -0.20 0.35 1.16 -0.75 4.56 5.12 1zmsA1 TYR 382 HB2 -0.02 -0.05 0.05 -0.04 3.06 2.99 1zmsA1 TYR 382 HB3 0.02 -0.05 0.13 -0.04 2.98 3.03 1zmsA1 TYR 382 HD2 -0.28 0.13 -0.12 -0.04 7.15 6.83 1zmsA1 TYR 382 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.73 1zmsA1 THR 383 H 0.12 0.32 0.17 -0.55 8.28 8.34 1zmsA1 THR 383 HA 0.06 0.07 0.44 -0.75 4.39 4.20 1zmsA1 THR 383 HB 0.10 0.07 0.01 -0.04 4.32 4.46 1zmsA1 THR 383 HG23 0.19 0.03 -0.05 -0.04 1.22 1.35 1zmsA1 GLY 384 H 0.14 0.18 -0.00 -0.55 8.43 8.20 1zmsA1 GLY 384 HA2 -0.08 0.39 0.45 -0.51 4.01 4.27 1zmsA1 GLY 384 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 1zmsA1 TYR 385 H -0.35 0.20 0.14 -0.55 8.29 7.73 1zmsA1 TYR 385 HA -0.55 0.08 0.35 -0.75 4.56 3.68 1zmsA1 TYR 385 HB2 -0.47 -0.03 0.12 -0.04 3.06 2.64 1zmsA1 TYR 385 HB3 -1.38 0.05 -0.00 -0.04 2.98 1.60 1zmsA1 TYR 385 HD2 -0.65 0.01 0.05 -0.04 7.15 6.52 1zmsA1 TYR 385 HE2 -0.36 0.01 0.00 -0.04 6.85 6.46 1zmsA1 PHE 386 H -0.09 0.04 -0.34 -0.55 8.34 7.39 1zmsA1 PHE 386 HA -0.57 0.24 0.85 -0.75 4.62 4.38 1zmsA1 PHE 386 HB2 -0.28 -0.00 0.09 -0.04 3.15 2.91 1zmsA1 PHE 386 HB3 -1.09 0.01 0.12 -0.04 3.06 2.07 1zmsA1 PHE 386 HD2 -0.49 0.00 -0.04 -0.04 7.28 6.71 1zmsA1 PHE 386 HE2 -0.07 -0.00 -0.04 -0.04 7.38 7.23 1zmsA1 PHE 386 HZ -0.14 -0.01 -0.04 -0.04 7.32 7.10 1zmsA1 GLY 387 H -0.00 0.42 -0.25 -0.55 8.43 8.05 1zmsA1 GLY 387 HA2 -0.10 0.27 0.75 -0.51 4.01 4.42 1zmsA1 GLY 387 HA3 0.01 -0.09 0.30 -0.51 4.01 3.72 1zmsA1 TYR 388 H 0.00 0.10 0.13 -0.55 8.29 7.97 1zmsA1 TYR 388 HA 0.19 0.06 0.42 -0.75 4.56 4.48 1zmsA1 TYR 388 HB2 0.12 -0.08 0.06 -0.04 3.06 3.12 1zmsA1 TYR 388 HB3 0.11 0.09 0.01 -0.04 2.98 3.15 1zmsA1 TYR 388 HD2 0.07 -0.03 0.05 -0.04 7.15 7.20 1zmsA1 TYR 388 HE2 -1.12 0.09 -0.00 -0.04 6.85 5.78 1zmsA1 LYS 389 H 0.25 0.22 0.22 -0.55 8.42 8.56 1zmsA1 LYS 389 HA -0.40 0.22 0.87 -0.75 4.32 4.24 1zmsA1 LYS 389 HB2 0.35 -0.03 0.03 -0.04 1.87 2.18 1zmsA1 LYS 389 HB3 0.12 0.01 -0.01 -0.04 1.79 1.88 1zmsA1 LYS 389 HG2 -0.16 0.04 -0.17 -0.04 1.46 1.13 1zmsA1 LYS 389 HG3 -0.22 0.02 -0.01 -0.04 1.46 1.20 1zmsA1 LYS 389 HD2 0.24 -0.05 -0.02 -0.04 1.69 1.81 1zmsA1 LYS 389 HD3 0.08 0.06 -0.18 -0.04 1.68 1.60 1zmsA1 LYS 389 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1zmsA1 LYS 389 HE3 0.11 0.00 -0.03 -0.04 2.99 3.03 1zmsA1 MET 390 H -0.55 0.66 0.34 -0.55 8.47 8.37 1zmsA1 MET 390 HA -0.27 0.11 1.05 -0.75 4.52 4.66 1zmsA1 MET 390 HB2 -0.66 -0.04 -0.02 -0.04 2.15 1.39 1zmsA1 MET 390 HB3 -0.59 0.16 0.23 -0.04 2.03 1.79 1zmsA1 MET 390 HG2 -0.26 0.03 -0.18 -0.04 2.63 2.18 1zmsA1 MET 390 HG3 -0.22 -0.19 -0.70 -0.04 2.56 1.41 1zmsA1 MET 390 HE3 -0.69 0.03 -0.28 -0.04 2.10 1.13 1zmsA1 CYS 391 H -0.20 0.55 0.37 -0.55 8.50 8.67 1zmsA1 CYS 391 HA 0.23 0.10 0.36 -0.75 4.58 4.51 1zmsA1 CYS 391 HB2 -0.11 0.10 -0.03 -0.04 2.97 2.88 1zmsA1 CYS 391 HB3 -0.07 0.13 -0.28 -0.04 2.97 2.72 1zmsA1 ALA 392 H -0.21 0.18 0.19 -0.55 8.40 8.01 1zmsA1 ALA 392 HA 0.09 0.25 1.10 -0.75 4.34 5.03 1zmsA1 ALA 392 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 1zmsA1 ARG 393 H 0.16 0.55 0.23 -0.55 8.46 8.85 1zmsA1 ARG 393 HA -0.17 0.47 1.01 -0.75 4.34 4.89 1zmsA1 ARG 393 HB2 -0.36 0.02 -0.23 -0.04 1.90 1.30 1zmsA1 ARG 393 HB3 0.05 -0.11 -0.06 -0.04 1.80 1.64 1zmsA1 ARG 393 HG2 -0.29 -0.01 -0.28 -0.04 1.67 1.05 1zmsA1 ARG 393 HG3 -0.95 0.06 -0.12 -0.04 1.67 0.61 1zmsA1 ARG 393 HD2 -0.25 0.02 -0.16 -0.04 3.22 2.78 1zmsA1 ARG 393 HD3 -0.07 -0.07 -0.19 -0.04 3.22 2.86 1zmsA1 VAL 394 H 0.10 0.59 0.35 -0.55 8.24 8.73 1zmsA1 VAL 394 HA 0.19 0.31 1.08 -0.75 4.13 4.96 1zmsA1 VAL 394 HB -0.03 -0.01 -0.17 -0.04 2.12 1.87 1zmsA1 VAL 394 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.66 1zmsA1 VAL 394 HG23 -0.06 0.00 -0.22 -0.04 0.95 0.63 1zmsA1 TYR 395 H 0.30 0.64 0.23 -0.55 8.29 8.91 1zmsA1 TYR 395 HA 0.02 0.42 1.01 -0.75 4.56 5.26 1zmsA1 TYR 395 HB2 0.11 -0.21 0.16 -0.04 3.06 3.07 1zmsA1 TYR 395 HB3 0.05 0.11 -0.08 -0.04 2.98 3.02 1zmsA1 TYR 395 HD2 0.17 0.09 -0.24 -0.04 7.15 7.13 1zmsA1 TYR 395 HE2 -0.09 0.01 -0.19 -0.04 6.85 6.54 1zmsA1 LEU 396 H -0.00 0.34 0.06 -0.55 8.37 8.22 1zmsA1 LEU 396 HA 0.01 0.03 0.40 -0.75 4.35 4.03 1zmsA1 LEU 396 HB2 -0.10 0.11 0.05 -0.04 1.64 1.65 1zmsA1 LEU 396 HB3 -0.21 -0.01 0.02 -0.04 1.64 1.40 1zmsA1 LEU 396 HG -0.11 0.03 -0.10 -0.04 1.64 1.42 1zmsA1 LEU 396 HD13 -0.27 0.04 -0.29 -0.04 0.93 0.36 1zmsA1 LEU 396 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.59 1zmsA1 ASN 397 H 0.08 0.12 -0.22 -0.55 8.53 7.96 1zmsA1 ASN 397 HA 0.05 0.26 0.92 -0.75 4.76 5.23 1zmsA1 ASN 397 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.80 1zmsA1 ASN 397 HB3 0.05 0.07 -0.00 -0.04 2.79 2.88 1zmsA1 ASN 397 HD21 0.03 -0.01 0.09 -0.04 7.03 7.10 1zmsA1 ASN 397 HD22 0.04 0.10 -0.02 -0.04 7.74 7.82 1zmsA1 GLY 398 H 0.14 0.23 -0.28 -0.55 8.43 7.96 1zmsA1 GLY 398 HA2 0.08 -0.15 0.22 -0.51 4.01 3.65 1zmsA1 GLY 398 HA3 0.06 0.18 0.19 -0.51 4.01 3.93 1zmsA1 ASP 399 H -0.05 0.25 0.09 -0.55 8.40 8.15 1zmsA1 ASP 399 HA -0.18 0.24 0.78 -0.75 4.63 4.71 1zmsA1 ASP 399 HB2 -1.58 0.09 -0.13 -0.04 2.71 1.05 1zmsA1 ASP 399 HB3 -0.39 -0.07 -0.03 -0.04 2.70 2.17 1zmsA1 GLY 400 H -0.11 0.20 0.12 -0.55 8.43 8.10 1zmsA1 GLY 400 HA2 -0.05 0.12 0.34 -0.51 4.01 3.91 1zmsA1 GLY 400 HA3 -0.04 0.01 0.43 -0.51 4.01 3.90 1zmsA1 MET 401 H -0.03 0.13 0.18 -0.55 8.47 8.19 1zmsA1 MET 401 HA -0.05 0.14 0.41 -0.75 4.52 4.27 1zmsA1 MET 401 HB2 -0.06 -0.05 0.06 -0.04 2.15 2.06 1zmsA1 MET 401 HB3 -0.07 0.05 0.06 -0.04 2.03 2.03 1zmsA1 MET 401 HG2 -0.03 -0.05 0.07 -0.04 2.63 2.58 1zmsA1 MET 401 HG3 -0.03 0.03 0.04 -0.04 2.56 2.56 1zmsA1 MET 401 HE3 -0.03 0.01 0.03 -0.04 2.10 2.07 1zmsA1 GLY 402 H -0.08 0.29 -0.41 -0.55 8.43 7.69 1zmsA1 GLY 402 HA2 -0.32 0.17 0.70 -0.51 4.01 4.05 1zmsA1 GLY 402 HA3 -0.20 0.18 0.17 -0.51 4.01 3.66 1zmsA1 LYS 403 H -0.04 0.31 -0.62 -0.55 8.42 7.51 1zmsA1 LYS 403 HA 0.01 0.00 0.02 -0.75 4.32 3.60 1zmsA1 LYS 403 HB2 -0.03 -0.19 -0.19 -0.04 1.87 1.41 1zmsA1 LYS 403 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 1zmsA1 LYS 403 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 1zmsA1 LYS 403 HG3 0.02 0.22 -0.03 -0.04 1.46 1.63 1zmsA1 LYS 403 HD2 -0.02 -0.18 0.04 -0.04 1.69 1.49 1zmsA1 LYS 403 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1zmsA1 LYS 403 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1zmsA1 LYS 403 HE3 0.03 0.08 0.03 -0.04 2.99 3.09 1zmsA1 GLY 404 H 0.04 0.91 0.40 -0.55 8.43 9.24 1zmsA1 GLY 404 HA2 0.04 0.01 0.45 -0.51 4.01 4.00 1zmsA1 GLY 404 HA3 0.03 0.01 0.45 -0.51 4.01 3.99 1zmsA1 THR 405 H 0.08 0.46 -0.77 -0.55 8.28 7.50 1zmsA1 THR 405 HA 0.09 0.16 1.03 -0.75 4.39 4.91 1zmsA1 THR 405 HB 0.23 -0.14 0.03 -0.04 4.32 4.40 1zmsA1 THR 405 HG23 0.06 0.03 -0.09 -0.04 1.22 1.18 1zmsA1 HIS 406 H 0.20 0.84 0.17 -0.55 8.41 9.08 1zmsA1 HIS 406 HA 0.02 -0.06 1.14 -0.75 4.63 4.98 1zmsA1 HIS 406 HB2 0.02 0.03 0.04 -0.04 3.26 3.31 1zmsA1 HIS 406 HB3 0.03 -0.03 0.11 -0.04 3.20 3.26 1zmsA1 HIS 406 HD2 -0.01 -0.03 -0.57 -0.04 6.97 6.31 1zmsA1 HIS 406 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.64 1zmsA1 LEU 407 H 0.16 0.44 0.23 -0.55 8.37 8.66 1zmsA1 LEU 407 HA 0.10 0.23 0.73 -0.75 4.35 4.65 1zmsA1 LEU 407 HB2 0.08 0.07 -0.03 -0.04 1.64 1.72 1zmsA1 LEU 407 HB3 0.10 -0.10 0.10 -0.04 1.64 1.69 1zmsA1 LEU 407 HG 0.05 0.07 -0.10 -0.04 1.64 1.62 1zmsA1 LEU 407 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1zmsA1 LEU 407 HD23 0.01 -0.02 -0.49 -0.04 0.89 0.35 1zmsA1 SER 408 H 0.14 0.32 0.23 -0.55 8.46 8.60 1zmsA1 SER 408 HA -0.04 0.21 0.93 -0.75 4.49 4.84 1zmsA1 SER 408 HB2 0.18 -0.06 0.11 -0.04 3.95 4.14 1zmsA1 SER 408 HB3 -0.11 0.00 -0.07 -0.04 3.93 3.72 1zmsA1 LEU 409 H -0.35 0.47 0.21 -0.55 8.37 8.15 1zmsA1 LEU 409 HA -0.05 0.26 1.08 -0.75 4.35 4.87 1zmsA1 LEU 409 HB2 -0.37 -0.00 -0.15 -0.04 1.64 1.07 1zmsA1 LEU 409 HB3 -0.79 -0.02 0.09 -0.04 1.64 0.88 1zmsA1 LEU 409 HG -0.20 0.01 -0.29 -0.04 1.64 1.12 1zmsA1 LEU 409 HD13 0.02 0.04 -0.07 -0.04 0.93 0.88 1zmsA1 LEU 409 HD23 -0.55 -0.00 -0.13 -0.04 0.89 0.17 1zmsA1 PHE 410 H 0.24 0.83 0.29 -0.55 8.34 9.15 1zmsA1 PHE 410 HA 0.16 0.14 0.86 -0.75 4.62 5.02 1zmsA1 PHE 410 HB2 0.09 0.02 -0.14 -0.04 3.15 3.08 1zmsA1 PHE 410 HB3 0.11 -0.02 -0.27 -0.04 3.06 2.83 1zmsA1 PHE 410 HD2 0.15 0.01 -0.38 -0.04 7.28 7.02 1zmsA1 PHE 410 HE2 -0.09 0.00 -0.26 -0.04 7.38 6.99 1zmsA1 PHE 410 HZ -0.13 -0.03 -0.22 -0.04 7.32 6.89 1zmsA1 PHE 411 H 0.50 0.54 0.15 -0.55 8.34 8.98 1zmsA1 PHE 411 HA 0.16 0.17 0.91 -0.75 4.62 5.10 1zmsA1 PHE 411 HB2 0.23 -0.05 0.03 -0.04 3.15 3.32 1zmsA1 PHE 411 HB3 0.43 0.13 0.21 -0.04 3.06 3.79 1zmsA1 PHE 411 HD2 0.30 -0.02 -0.08 -0.04 7.28 7.44 1zmsA1 PHE 411 HE2 -0.18 -0.01 -0.12 -0.04 7.38 7.02 1zmsA1 PHE 411 HZ -0.43 -0.02 -0.11 -0.04 7.32 6.72 1zmsA1 VAL 412 H -0.41 0.78 0.35 -0.55 8.24 8.41 1zmsA1 VAL 412 HA -0.22 0.22 1.04 -0.75 4.13 4.42 1zmsA1 VAL 412 HB -0.09 -0.03 -0.19 -0.04 2.12 1.77 1zmsA1 VAL 412 HG13 -0.06 0.03 -0.30 -0.04 0.97 0.60 1zmsA1 VAL 412 HG23 0.02 -0.03 -0.37 -0.04 0.95 0.53 1zmsA1 ILE 413 H -0.22 0.23 0.12 -0.55 8.25 7.83 1zmsA1 ILE 413 HA -0.31 0.14 0.98 -0.75 4.18 4.24 1zmsA1 ILE 413 HB -0.04 0.06 0.22 -0.04 1.89 2.10 1zmsA1 ILE 413 HG12 -0.29 -0.12 -0.17 -0.04 1.49 0.87 1zmsA1 ILE 413 HG13 0.08 0.08 0.06 -0.04 1.21 1.39 1zmsA1 ILE 413 HG23 0.23 0.01 -0.07 -0.04 0.93 1.07 1zmsA1 ILE 413 HD13 -0.72 -0.00 -0.02 -0.04 0.88 0.10 1zmsA1 MET 414 H -0.07 0.65 0.39 -0.55 8.47 8.89 1zmsA1 MET 414 HA -0.04 0.13 1.00 -0.75 4.52 4.85 1zmsA1 MET 414 HB2 -0.03 0.01 -0.13 -0.04 2.15 1.97 1zmsA1 MET 414 HB3 -0.03 0.06 0.05 -0.04 2.03 2.08 1zmsA1 MET 414 HG2 -0.07 -0.04 -0.26 -0.04 2.63 2.21 1zmsA1 MET 414 HG3 -0.12 -0.06 -0.33 -0.04 2.56 2.01 1zmsA1 MET 414 HE3 -0.08 0.01 -0.10 -0.04 2.10 1.88 1zmsA1 ARG 415 H -0.00 0.71 0.29 -0.55 8.46 8.90 1zmsA1 ARG 415 HA 0.04 0.01 0.55 -0.75 4.34 4.18 1zmsA1 ARG 415 HB2 -0.03 0.24 0.01 -0.04 1.90 2.07 1zmsA1 ARG 415 HB3 -0.00 -0.09 0.15 -0.04 1.80 1.82 1zmsA1 ARG 415 HG2 0.01 0.01 -0.25 -0.04 1.67 1.40 1zmsA1 ARG 415 HG3 -0.03 0.02 -0.10 -0.04 1.67 1.52 1zmsA1 ARG 415 HD2 -0.03 -0.04 -0.14 -0.04 3.22 2.96 1zmsA1 ARG 415 HD3 -0.05 0.12 -0.36 -0.04 3.22 2.89 1zmsA1 GLY 416 H 0.22 0.14 0.29 -0.55 8.43 8.53 1zmsA1 GLY 416 HA2 0.22 0.15 0.63 -0.51 4.01 4.51 1zmsA1 GLY 416 HA3 0.30 0.00 0.36 -0.51 4.01 4.16 1zmsA1 GLU 417 H 0.29 0.21 0.13 -0.55 8.60 8.69 1zmsA1 GLU 417 HA -0.02 0.16 0.52 -0.75 4.29 4.20 1zmsA1 GLU 417 HB2 0.07 0.02 0.12 -0.04 2.09 2.25 1zmsA1 GLU 417 HB3 -0.26 0.03 0.03 -0.04 1.99 1.75 1zmsA1 GLU 417 HG2 -0.22 -0.00 0.04 -0.04 2.34 2.12 1zmsA1 GLU 417 HG3 -0.27 -0.00 0.16 -0.04 2.34 2.19 1zmsA1 TYR 418 H 0.39 0.05 -0.41 -0.55 8.29 7.77 1zmsA1 TYR 418 HA 0.07 0.23 0.87 -0.75 4.56 4.98 1zmsA1 TYR 418 HB2 0.11 0.13 -0.07 -0.04 3.06 3.18 1zmsA1 TYR 418 HB3 0.06 0.01 0.12 -0.04 2.98 3.13 1zmsA1 TYR 418 HD2 0.06 -0.05 -0.06 -0.04 7.15 7.06 1zmsA1 TYR 418 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1zmsA1 ASP 419 H 0.22 0.31 -0.23 -0.55 8.40 8.16 1zmsA1 ASP 419 HA 0.55 0.05 0.32 -0.75 4.63 4.80 1zmsA1 ASP 419 HB2 0.13 0.05 0.03 -0.04 2.71 2.88 1zmsA1 ASP 419 HB3 0.27 0.06 0.01 -0.04 2.70 3.01 1zmsA1 ALA 420 H 0.14 0.07 -0.39 -0.55 8.40 7.68 1zmsA1 ALA 420 HA 0.15 0.07 0.30 -0.75 4.34 4.11 1zmsA1 ALA 420 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 1zmsA1 LEU 421 H 0.17 0.47 -0.53 -0.55 8.37 7.94 1zmsA1 LEU 421 HA 0.08 0.16 0.86 -0.75 4.35 4.70 1zmsA1 LEU 421 HB2 0.10 0.10 0.03 -0.04 1.64 1.82 1zmsA1 LEU 421 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 1zmsA1 LEU 421 HG 0.09 -0.09 -0.14 -0.04 1.64 1.45 1zmsA1 LEU 421 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1zmsA1 LEU 421 HD23 0.04 0.03 -0.13 -0.04 0.89 0.80 1zmsA1 LEU 422 H 0.19 0.31 -0.07 -0.55 8.37 8.25 1zmsA1 LEU 422 HA -0.20 0.15 0.76 -0.75 4.35 4.30 1zmsA1 LEU 422 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.59 1zmsA1 LEU 422 HB3 -1.00 0.06 0.01 -0.04 1.64 0.68 1zmsA1 LEU 422 HG -0.88 -0.11 -0.05 -0.04 1.64 0.57 1zmsA1 LEU 422 HD13 -0.07 0.11 -0.18 -0.04 0.93 0.74 1zmsA1 LEU 422 HD23 -0.02 -0.03 -0.43 -0.04 0.89 0.37 1zmsA1 PRO 423 HA -0.04 0.06 0.52 -0.51 4.44 4.46 1zmsA1 PRO 423 HB2 -0.10 -0.01 0.03 -0.04 2.28 2.16 1zmsA1 PRO 423 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1zmsA1 PRO 423 HG2 -0.07 0.01 0.09 -0.04 2.03 2.02 1zmsA1 PRO 423 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 1zmsA1 PRO 423 HD2 -0.21 0.01 0.21 -0.04 3.68 3.64 1zmsA1 PRO 423 HD3 -0.19 0.19 0.26 -0.04 3.65 3.87 1zmsA1 TRP 424 H 0.19 0.21 0.20 -0.55 7.97 8.01 1zmsA1 TRP 424 HA 0.19 0.11 0.57 -0.75 4.62 4.73 1zmsA1 TRP 424 HB2 0.11 -0.01 0.04 -0.04 3.23 3.32 1zmsA1 TRP 424 HB3 0.14 -0.12 0.06 -0.04 3.23 3.27 1zmsA1 TRP 424 HD1 0.10 0.04 -0.08 -0.04 7.22 7.25 1zmsA1 TRP 424 HE1 0.10 0.35 0.05 -0.04 10.20 10.66 1zmsA1 TRP 424 HE3 0.24 0.03 -0.25 -0.04 7.59 7.57 1zmsA1 TRP 424 HZ2 0.20 -0.16 0.03 -0.04 7.44 7.47 1zmsA1 TRP 424 HZ3 0.23 0.00 -0.15 -0.04 7.13 7.18 1zmsA1 TRP 424 HH2 0.35 -0.04 0.03 -0.04 7.19 7.49 1zmsA1 PRO 425 HA 0.67 0.04 0.45 -0.51 4.44 5.10 1zmsA1 PRO 425 HB2 0.37 0.07 -0.02 -0.04 2.28 2.66 1zmsA1 PRO 425 HB3 0.30 -0.09 0.00 -0.04 2.02 2.19 1zmsA1 PRO 425 HG2 0.15 0.03 -0.12 -0.04 2.03 2.04 1zmsA1 PRO 425 HG3 0.17 0.06 0.09 -0.04 2.03 2.32 1zmsA1 PRO 425 HD2 0.14 0.07 0.27 -0.04 3.68 4.11 1zmsA1 PRO 425 HD3 0.18 0.04 0.22 -0.04 3.65 4.04 1zmsA1 PHE 426 H 0.61 0.76 0.32 -0.55 8.34 9.47 1zmsA1 PHE 426 HA -0.30 0.05 0.52 -0.75 4.62 4.13 1zmsA1 PHE 426 HB2 0.04 0.05 0.13 -0.04 3.15 3.33 1zmsA1 PHE 426 HB3 0.29 -0.06 0.18 -0.04 3.06 3.43 1zmsA1 PHE 426 HD2 -0.95 0.02 -0.09 -0.04 7.28 6.22 1zmsA1 PHE 426 HE2 -0.39 0.09 -0.04 -0.04 7.38 6.99 1zmsA1 PHE 426 HZ -0.12 -0.00 -0.08 -0.04 7.32 7.08 1zmsA1 LYS 427 H -0.70 0.08 0.20 -0.55 8.42 7.45 1zmsA1 LYS 427 HA -0.23 0.23 0.88 -0.75 4.32 4.44 1zmsA1 LYS 427 HB2 -0.13 -0.05 0.10 -0.04 1.87 1.75 1zmsA1 LYS 427 HB3 -0.11 0.10 -0.18 -0.04 1.79 1.56 1zmsA1 LYS 427 HG2 -0.27 -0.02 0.04 -0.04 1.46 1.17 1zmsA1 LYS 427 HG3 -0.21 -0.01 -0.15 -0.04 1.46 1.05 1zmsA1 LYS 427 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.53 1zmsA1 LYS 427 HD3 -0.08 -0.05 -0.03 -0.04 1.68 1.48 1zmsA1 LYS 427 HE2 -0.09 0.03 -0.07 -0.04 2.99 2.82 1zmsA1 LYS 427 HE3 -0.04 -0.06 -0.06 -0.04 2.99 2.79 1zmsA1 GLN 428 H -1.48 -0.02 0.09 -0.55 8.47 6.51 1zmsA1 GLN 428 HA -0.31 0.08 0.56 -0.75 4.36 3.93 1zmsA1 GLN 428 HB2 -0.58 -0.10 0.06 -0.04 2.15 1.49 1zmsA1 GLN 428 HB3 -0.23 0.31 0.16 -0.04 2.02 2.22 1zmsA1 GLN 428 HG2 -1.19 -0.15 0.12 -0.04 2.40 1.14 1zmsA1 GLN 428 HG3 -0.27 0.01 0.06 -0.04 2.39 2.14 1zmsA1 GLN 428 HE21 -0.21 0.15 0.00 -0.04 6.97 6.87 1zmsA1 GLN 428 HE22 -0.47 -0.24 0.04 -0.04 7.69 6.99 1zmsA1 LYS 429 H -0.15 0.07 0.28 -0.55 8.42 8.06 1zmsA1 LYS 429 HA -0.14 0.19 0.66 -0.75 4.32 4.27 1zmsA1 LYS 429 HB2 -0.09 0.02 0.18 -0.04 1.87 1.94 1zmsA1 LYS 429 HB3 -0.10 -0.12 0.19 -0.04 1.79 1.72 1zmsA1 LYS 429 HG2 -0.14 0.02 -0.18 -0.04 1.46 1.12 1zmsA1 LYS 429 HG3 -0.09 0.08 -0.00 -0.04 1.46 1.40 1zmsA1 LYS 429 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 1zmsA1 LYS 429 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.49 1zmsA1 LYS 429 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.77 1zmsA1 LYS 429 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 1zmsA1 VAL 430 H -0.42 0.56 0.44 -0.55 8.24 8.27 1zmsA1 VAL 430 HA -0.33 0.27 1.13 -0.75 4.13 4.46 1zmsA1 VAL 430 HB -1.33 -0.03 0.11 -0.04 2.12 0.83 1zmsA1 VAL 430 HG13 -0.61 -0.04 -0.24 -0.04 0.97 0.03 1zmsA1 VAL 430 HG23 -0.91 0.05 -0.15 -0.04 0.95 -0.10 1zmsA1 THR 431 H -0.19 0.43 0.23 -0.55 8.28 8.19 1zmsA1 THR 431 HA -0.15 0.17 1.18 -0.75 4.39 4.84 1zmsA1 THR 431 HB -0.06 -0.03 0.19 -0.04 4.32 4.38 1zmsA1 THR 431 HG23 -0.01 -0.00 -0.23 -0.04 1.22 0.94 1zmsA1 LEU 432 H -0.04 0.56 0.36 -0.55 8.37 8.70 1zmsA1 LEU 432 HA -0.05 0.13 0.80 -0.75 4.35 4.48 1zmsA1 LEU 432 HB2 0.05 0.03 0.14 -0.04 1.64 1.81 1zmsA1 LEU 432 HB3 -0.31 -0.04 0.01 -0.04 1.64 1.26 1zmsA1 LEU 432 HG -0.10 -0.03 -0.08 -0.04 1.64 1.39 1zmsA1 LEU 432 HD13 0.17 0.02 -0.04 -0.04 0.93 1.04 1zmsA1 LEU 432 HD23 0.05 -0.00 -0.19 -0.04 0.89 0.71 1zmsA1 MET 433 H -0.04 0.33 0.33 -0.55 8.47 8.54 1zmsA1 MET 433 HA 0.37 0.03 0.62 -0.75 4.52 4.78 1zmsA1 MET 433 HB2 0.13 0.19 0.04 -0.04 2.15 2.46 1zmsA1 MET 433 HB3 0.13 0.03 -0.03 -0.04 2.03 2.13 1zmsA1 MET 433 HG2 0.02 0.25 -0.11 -0.04 2.63 2.75 1zmsA1 MET 433 HG3 0.01 -0.10 -0.22 -0.04 2.56 2.21 1zmsA1 MET 433 HE3 0.05 -0.01 -0.22 -0.04 2.10 1.88 1zmsA1 LEU 434 H 0.23 0.77 0.40 -0.55 8.37 9.23 1zmsA1 LEU 434 HA 0.05 0.19 1.04 -0.75 4.35 4.87 1zmsA1 LEU 434 HB2 0.09 -0.05 0.01 -0.04 1.64 1.65 1zmsA1 LEU 434 HB3 0.07 -0.05 0.16 -0.04 1.64 1.78 1zmsA1 LEU 434 HG 0.12 0.18 -0.15 -0.04 1.64 1.75 1zmsA1 LEU 434 HD13 0.00 0.04 -0.04 -0.04 0.93 0.89 1zmsA1 LEU 434 HD23 -0.23 -0.03 -0.07 -0.04 0.89 0.53 1zmsA1 MET 435 H 0.09 0.64 0.32 -0.55 8.47 8.97 1zmsA1 MET 435 HA -0.02 0.05 0.65 -0.75 4.52 4.44 1zmsA1 MET 435 HB2 0.04 -0.02 0.02 -0.04 2.15 2.15 1zmsA1 MET 435 HB3 -0.21 0.04 -0.04 -0.04 2.03 1.77 1zmsA1 MET 435 HG2 -0.00 0.09 -0.12 -0.04 2.63 2.56 1zmsA1 MET 435 HG3 -0.11 0.00 -0.13 -0.04 2.56 2.29 1zmsA1 MET 435 HE3 -0.52 0.01 -0.08 -0.04 2.10 1.47 1zmsA1 ASP 436 H 0.94 0.15 0.08 -0.55 8.40 9.01 1zmsA1 ASP 436 HA -0.03 0.13 0.71 -0.75 4.63 4.68 1zmsA1 ASP 436 HB2 -0.04 0.23 -0.29 -0.04 2.71 2.57 1zmsA1 ASP 436 HB3 0.00 -0.06 -0.11 -0.04 2.70 2.49 1zmsA1 GLN 437 H -0.03 0.38 0.13 -0.55 8.47 8.40 1zmsA1 GLN 437 HA -0.00 0.12 0.57 -0.75 4.36 4.30 1zmsA1 GLN 437 HB2 0.00 0.19 -0.01 -0.04 2.15 2.29 1zmsA1 GLN 437 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1zmsA1 GLN 437 HG2 0.01 -0.05 -0.10 -0.04 2.40 2.22 1zmsA1 GLN 437 HG3 0.11 0.08 -0.02 -0.04 2.39 2.51 1zmsA1 GLN 437 HE21 0.17 0.31 0.21 -0.04 6.97 7.62 1zmsA1 GLN 437 HE22 0.17 0.40 0.25 -0.04 7.69 8.47 1zmsA1 GLY 438 H -0.12 -0.06 -0.24 -0.55 8.43 7.46 1zmsA1 GLY 438 HA2 -0.06 0.14 0.52 -0.51 4.01 4.09 1zmsA1 GLY 438 HA3 -0.11 -0.07 0.31 -0.51 4.01 3.64 1zmsA1 SER 439 H -0.05 0.14 0.16 -0.55 8.46 8.16 1zmsA1 SER 439 HA -0.04 0.20 0.41 -0.75 4.49 4.30 1zmsA1 SER 439 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 1zmsA1 SER 439 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1zmsA1 SER 440 H -0.08 -0.03 -0.39 -0.55 8.46 7.42 1zmsA1 SER 440 HA -0.06 0.17 0.49 -0.75 4.49 4.33 1zmsA1 SER 440 HB2 -0.07 0.06 0.04 -0.04 3.95 3.94 1zmsA1 SER 440 HB3 -0.06 -0.01 0.02 -0.04 3.93 3.84 1zmsA1 ARG 441 H -0.11 0.31 -0.51 -0.55 8.46 7.60 1zmsA1 ARG 441 HA -0.23 0.09 0.26 -0.75 4.34 3.71 1zmsA1 ARG 441 HB2 -0.13 0.05 -0.32 -0.04 1.90 1.46 1zmsA1 ARG 441 HB3 -0.35 -0.05 0.21 -0.04 1.80 1.56 1zmsA1 ARG 441 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 1zmsA1 ARG 441 HG3 0.06 0.04 0.05 -0.04 1.67 1.77 1zmsA1 ARG 441 HD2 -0.05 0.18 -0.02 -0.04 3.22 3.29 1zmsA1 ARG 441 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1zmsA1 ARG 442 H -0.18 -0.00 -0.22 -0.55 8.46 7.51 1zmsA1 ARG 442 HA -0.13 0.25 0.79 -0.75 4.34 4.49 1zmsA1 ARG 442 HB2 -0.09 -0.04 -0.06 -0.04 1.90 1.67 1zmsA1 ARG 442 HB3 -0.04 -0.08 0.17 -0.04 1.80 1.81 1zmsA1 ARG 442 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1zmsA1 ARG 442 HG3 -0.04 0.08 0.03 -0.04 1.67 1.71 1zmsA1 ARG 442 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.11 1zmsA1 ARG 442 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1zmsA1 HIS 443 H -0.40 0.28 -0.22 -0.55 8.41 7.52 1zmsA1 HIS 443 HA 0.20 -0.02 0.44 -0.75 4.63 4.50 1zmsA1 HIS 443 HB2 0.05 0.02 -0.05 -0.04 3.26 3.24 1zmsA1 HIS 443 HB3 0.09 0.12 -0.02 -0.04 3.20 3.35 1zmsA1 HIS 443 HD2 0.02 0.03 -0.03 -0.04 6.97 6.94 1zmsA1 HIS 443 HE1 -0.02 0.29 0.06 -0.04 7.75 8.03 1zmsA1 LEU 444 H 0.23 0.58 0.34 -0.55 8.37 8.97 1zmsA1 LEU 444 HA 0.04 0.18 0.93 -0.75 4.35 4.74 1zmsA1 LEU 444 HB2 -0.04 -0.06 0.20 -0.04 1.64 1.69 1zmsA1 LEU 444 HB3 -0.17 0.03 0.02 -0.04 1.64 1.47 1zmsA1 LEU 444 HG 0.01 0.05 -0.04 -0.04 1.64 1.61 1zmsA1 LEU 444 HD13 -0.39 -0.02 -0.02 -0.04 0.93 0.45 1zmsA1 LEU 444 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.85 1zmsA1 GLY 445 H -0.01 0.30 0.26 -0.55 8.43 8.43 1zmsA1 GLY 445 HA2 0.42 0.08 0.72 -0.51 4.01 4.71 1zmsA1 GLY 445 HA3 0.14 0.05 0.38 -0.51 4.01 4.08 1zmsA1 ASP 446 H 0.26 0.79 0.40 -0.55 8.40 9.29 1zmsA1 ASP 446 HA 0.05 0.06 0.61 -0.75 4.63 4.59 1zmsA1 ASP 446 HB2 -0.02 0.08 -0.11 -0.04 2.71 2.62 1zmsA1 ASP 446 HB3 0.25 -0.06 0.01 -0.04 2.70 2.85 1zmsA1 ALA 447 H 0.05 0.16 0.23 -0.55 8.40 8.30 1zmsA1 ALA 447 HA -0.12 0.25 1.25 -0.75 4.34 4.96 1zmsA1 ALA 447 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1zmsA1 PHE 448 H -0.36 0.60 0.44 -0.55 8.34 8.47 1zmsA1 PHE 448 HA 0.00 0.09 0.54 -0.75 4.62 4.50 1zmsA1 PHE 448 HB2 0.04 -0.02 0.08 -0.04 3.15 3.20 1zmsA1 PHE 448 HB3 0.05 0.10 -0.12 -0.04 3.06 3.05 1zmsA1 PHE 448 HD2 0.02 0.01 -0.48 -0.04 7.28 6.79 1zmsA1 PHE 448 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 1zmsA1 PHE 448 HZ 0.29 0.08 -0.02 -0.04 7.32 7.62 1zmsA1 LYS 449 H 0.22 0.20 0.12 -0.55 8.42 8.40 1zmsA1 LYS 449 HA 0.01 0.19 0.86 -0.75 4.32 4.62 1zmsA1 LYS 449 HB2 0.03 -0.08 0.03 -0.04 1.87 1.81 1zmsA1 LYS 449 HB3 0.04 -0.02 0.14 -0.04 1.79 1.91 1zmsA1 LYS 449 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.36 1zmsA1 LYS 449 HG3 -0.04 0.19 -0.05 -0.04 1.46 1.52 1zmsA1 LYS 449 HD2 -0.07 0.06 0.04 -0.04 1.69 1.68 1zmsA1 LYS 449 HD3 -0.04 -0.11 0.01 -0.04 1.68 1.51 1zmsA1 LYS 449 HE2 -0.07 -0.09 0.06 -0.04 2.99 2.85 1zmsA1 LYS 449 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.87 1zmsA1 PRO 450 HA -0.39 -0.11 0.32 -0.51 4.44 3.74 1zmsA1 PRO 450 HB2 -0.35 0.16 -0.02 -0.04 2.28 2.03 1zmsA1 PRO 450 HB3 -1.97 -0.01 -0.04 -0.04 2.02 -0.04 1zmsA1 PRO 450 HG2 -0.03 0.05 -0.21 -0.04 2.03 1.80 1zmsA1 PRO 450 HG3 -0.31 -0.07 -0.05 -0.04 2.03 1.57 1zmsA1 PRO 450 HD2 -0.14 0.17 -0.22 -0.04 3.68 3.44 1zmsA1 PRO 450 HD3 -0.05 0.11 0.10 -0.04 3.65 3.77 1zmsA1 ASP 451 H 0.31 0.04 0.15 -0.55 8.40 8.35 1zmsA1 ASP 451 HA 0.09 0.21 0.71 -0.75 4.63 4.89 1zmsA1 ASP 451 HB2 0.12 0.07 0.14 -0.04 2.71 2.99 1zmsA1 ASP 451 HB3 0.23 -0.10 0.21 -0.04 2.70 3.00 1zmsA1 PRO 452 HA 0.17 0.15 0.32 -0.51 4.44 4.57 1zmsA1 PRO 452 HB2 0.08 0.02 -0.02 -0.04 2.28 2.33 1zmsA1 PRO 452 HB3 0.07 0.10 0.09 -0.04 2.02 2.23 1zmsA1 PRO 452 HG2 0.07 -0.10 0.09 -0.04 2.03 2.05 1zmsA1 PRO 452 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1zmsA1 PRO 452 HD2 0.06 0.02 0.29 -0.04 3.68 4.02 1zmsA1 PRO 452 HD3 0.04 0.31 0.23 -0.04 3.65 4.19 1zmsA1 ASN 453 H 0.10 0.05 -0.28 -0.55 8.53 7.86 1zmsA1 ASN 453 HA 0.08 0.17 0.49 -0.75 4.76 4.75 1zmsA1 ASN 453 HB2 0.06 -0.03 -0.02 -0.04 2.88 2.85 1zmsA1 ASN 453 HB3 0.05 -0.00 0.10 -0.04 2.79 2.90 1zmsA1 ASN 453 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1zmsA1 ASN 453 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1zmsA1 SER 454 H 0.20 0.63 -0.34 -0.55 8.46 8.39 1zmsA1 SER 454 HA 0.04 0.07 0.65 -0.75 4.49 4.49 1zmsA1 SER 454 HB2 0.15 -0.02 0.13 -0.04 3.95 4.16 1zmsA1 SER 454 HB3 0.25 0.11 0.18 -0.04 3.93 4.43 1zmsA1 SER 455 H -0.03 0.17 0.18 -0.55 8.46 8.24 1zmsA1 SER 455 HA -0.00 0.15 0.40 -0.75 4.49 4.28 1zmsA1 SER 455 HB2 -0.04 0.01 0.17 -0.04 3.95 4.04 1zmsA1 SER 455 HB3 -0.02 0.06 0.13 -0.04 3.93 4.07 1zmsA1 SER 456 H -0.26 0.01 -0.72 -0.55 8.46 6.95 1zmsA1 SER 456 HA -0.22 0.04 0.75 -0.75 4.49 4.31 1zmsA1 SER 456 HB2 -1.14 -0.07 -0.01 -0.04 3.95 2.69 1zmsA1 SER 456 HB3 -0.60 0.09 0.05 -0.04 3.93 3.44 1zmsA1 PHE 457 H -0.08 0.34 -0.10 -0.55 8.34 7.95 1zmsA1 PHE 457 HA 0.24 0.22 0.88 -0.75 4.62 5.21 1zmsA1 PHE 457 HB2 0.21 0.15 0.05 -0.04 3.15 3.52 1zmsA1 PHE 457 HB3 0.36 0.02 0.21 -0.04 3.06 3.61 1zmsA1 PHE 457 HD2 0.17 0.18 -0.07 -0.04 7.28 7.52 1zmsA1 PHE 457 HE2 0.29 -0.06 -0.02 -0.04 7.38 7.54 1zmsA1 PHE 457 HZ 0.17 0.00 -0.07 -0.04 7.32 7.38 1zmsA1 LYS 458 H 0.12 0.08 -0.38 -0.55 8.42 7.69 1zmsA1 LYS 458 HA 0.30 0.09 0.65 -0.75 4.32 4.61 1zmsA1 LYS 458 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 1zmsA1 LYS 458 HB3 0.10 0.05 -0.00 -0.04 1.79 1.89 1zmsA1 LYS 458 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1zmsA1 LYS 458 HG3 0.01 -0.02 -0.18 -0.04 1.46 1.23 1zmsA1 LYS 458 HD2 -0.10 0.05 -0.62 -0.04 1.69 0.98 1zmsA1 LYS 458 HD3 -0.07 0.02 -0.16 -0.04 1.68 1.44 1zmsA1 LYS 458 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.87 1zmsA1 LYS 458 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.91 1zmsA1 LYS 459 H -0.18 0.08 0.06 -0.55 8.42 7.83 1zmsA1 LYS 459 HA -2.47 0.08 0.36 -0.75 4.32 1.54 1zmsA1 LYS 459 HB2 -1.02 -0.00 0.07 -0.04 1.87 0.87 1zmsA1 LYS 459 HB3 -0.46 -0.05 0.09 -0.04 1.79 1.33 1zmsA1 LYS 459 HG2 -0.53 0.16 -0.17 -0.04 1.46 0.87 1zmsA1 LYS 459 HG3 -1.28 -0.02 -0.04 -0.04 1.46 0.07 1zmsA1 LYS 459 HD2 -0.32 0.05 -0.07 -0.04 1.69 1.31 1zmsA1 LYS 459 HD3 -0.23 -0.05 -0.06 -0.04 1.68 1.31 1zmsA1 LYS 459 HE2 -0.02 -0.07 -0.37 -0.04 2.99 2.49 1zmsA1 LYS 459 HE3 -0.01 -0.00 -0.14 -0.04 2.99 2.81 1zmsA1 PRO 460 HA -0.16 -0.07 0.27 -0.51 4.44 3.97 1zmsA1 PRO 460 HB2 -0.11 -0.06 -0.04 -0.04 2.28 2.03 1zmsA1 PRO 460 HB3 -0.07 0.07 -0.19 -0.04 2.02 1.79 1zmsA1 PRO 460 HG2 0.07 0.15 -0.18 -0.04 2.03 2.03 1zmsA1 PRO 460 HG3 -0.03 0.07 -0.14 -0.04 2.03 1.88 1zmsA1 PRO 460 HD2 -0.81 -0.02 0.16 -0.04 3.68 2.98 1zmsA1 PRO 460 HD3 -0.94 0.24 0.19 -0.04 3.65 3.09 1zmsA1 THR 461 H -0.10 -0.07 0.11 -0.55 8.28 7.68 1zmsA1 THR 461 HA -0.09 0.19 0.84 -0.75 4.39 4.57 1zmsA1 THR 461 HB -0.07 -0.10 0.11 -0.04 4.32 4.22 1zmsA1 THR 461 HG23 -0.05 -0.02 -0.14 -0.04 1.22 0.97 1zmsA1 GLY 462 H -0.06 -0.02 0.08 -0.55 8.43 7.89 1zmsA1 GLY 462 HA2 -0.04 0.20 0.75 -0.51 4.01 4.41 1zmsA1 GLY 462 HA3 -0.05 -0.00 0.35 -0.51 4.01 3.81 1zmsA1 GLU 463 H -0.05 0.10 0.13 -0.55 8.60 8.25 1zmsA1 GLU 463 HA -0.04 0.11 0.41 -0.75 4.29 4.02 1zmsA1 GLU 463 HB2 -0.06 -0.05 0.17 -0.04 2.09 2.12 1zmsA1 GLU 463 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.90 1zmsA1 GLU 463 HG2 -0.04 -0.00 0.05 -0.04 2.34 2.31 1zmsA1 GLU 463 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 1zmsA1 MET 464 H -0.05 0.11 -0.04 -0.55 8.47 7.94 1zmsA1 MET 464 HA -0.05 0.24 0.97 -0.75 4.52 4.93 1zmsA1 MET 464 HB2 -0.03 -0.03 -0.08 -0.04 2.15 1.97 1zmsA1 MET 464 HB3 -0.03 0.05 -0.03 -0.04 2.03 1.97 1zmsA1 MET 464 HG2 -0.08 0.10 -0.28 -0.04 2.63 2.33 1zmsA1 MET 464 HG3 -0.09 -0.15 -0.27 -0.04 2.56 2.02 1zmsA1 MET 464 HE3 -0.19 -0.01 -0.09 -0.04 2.10 1.77 1zmsA1 ASN 465 H -0.07 0.59 0.26 -0.55 8.53 8.76 1zmsA1 ASN 465 HA -0.07 0.06 0.71 -0.75 4.76 4.71 1zmsA1 ASN 465 HB2 -0.08 0.03 0.21 -0.04 2.88 2.99 1zmsA1 ASN 465 HB3 -0.10 -0.04 0.29 -0.04 2.79 2.89 1zmsA1 ASN 465 HD21 -0.07 0.17 -0.24 -0.04 7.03 6.85 1zmsA1 ASN 465 HD22 0.00 0.16 -0.16 -0.04 7.74 7.70 1zmsA1 ILE 466 H -0.10 0.19 0.12 -0.55 8.25 7.91 1zmsA1 ILE 466 HA -0.08 0.02 0.44 -0.75 4.18 3.80 1zmsA1 ILE 466 HB -0.12 -0.06 0.00 -0.04 1.89 1.68 1zmsA1 ILE 466 HG12 -0.07 0.01 0.03 -0.04 1.49 1.43 1zmsA1 ILE 466 HG13 -0.07 -0.02 -0.00 -0.04 1.21 1.08 1zmsA1 ILE 466 HG23 -0.10 0.03 -0.16 -0.04 0.93 0.65 1zmsA1 ILE 466 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.76 1zmsA1 ALA 467 H -0.09 0.06 0.13 -0.55 8.40 7.95 1zmsA1 ALA 467 HA -0.02 0.25 0.43 -0.75 4.34 4.26 1zmsA1 ALA 467 HB3 -0.09 -0.03 -0.08 -0.04 1.41 1.16 1zmsA1 SER 468 H 0.21 0.61 0.32 -0.55 8.46 9.05 1zmsA1 SER 468 HA 0.18 0.08 0.81 -0.75 4.49 4.80 1zmsA1 SER 468 HB2 -0.13 0.05 -0.13 -0.04 3.95 3.70 1zmsA1 SER 468 HB3 0.11 0.05 0.11 -0.04 3.93 4.16 1zmsA1 GLY 469 H 0.36 0.16 0.01 -0.55 8.43 8.42 1zmsA1 GLY 469 HA2 0.28 0.12 0.46 -0.51 4.01 4.37 1zmsA1 GLY 469 HA3 0.11 0.08 0.55 -0.51 4.01 4.24 1zmsA1 CYS 470 H -0.38 0.67 0.17 -0.55 8.50 8.41 1zmsA1 CYS 470 HA -0.01 0.23 0.94 -0.75 4.58 4.98 1zmsA1 CYS 470 HB2 0.38 -0.04 0.16 -0.04 2.97 3.42 1zmsA1 CYS 470 HB3 0.18 0.03 -0.08 -0.04 2.97 3.06 1zmsA1 PRO 471 HA -0.09 -0.00 0.41 -0.51 4.44 4.25 1zmsA1 PRO 471 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1zmsA1 PRO 471 HB3 0.05 0.10 0.07 -0.04 2.02 2.19 1zmsA1 PRO 471 HG2 0.09 0.07 0.02 -0.04 2.03 2.17 1zmsA1 PRO 471 HG3 0.34 0.03 -0.08 -0.04 2.03 2.28 1zmsA1 PRO 471 HD2 0.01 0.14 0.15 -0.04 3.68 3.94 1zmsA1 PRO 471 HD3 0.02 0.27 -0.09 -0.04 3.65 3.80 1zmsA1 VAL 472 H -0.02 0.16 -0.32 -0.55 8.24 7.50 1zmsA1 VAL 472 HA -0.14 0.17 0.75 -0.75 4.13 4.16 1zmsA1 VAL 472 HB -0.09 0.04 0.04 -0.04 2.12 2.07 1zmsA1 VAL 472 HG13 -0.43 -0.02 -0.24 -0.04 0.97 0.25 1zmsA1 VAL 472 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 1zmsA1 PHE 473 H 0.19 0.31 -0.31 -0.55 8.34 7.97 1zmsA1 PHE 473 HA -0.00 0.04 0.38 -0.75 4.62 4.28 1zmsA1 PHE 473 HB2 -0.08 0.04 0.25 -0.04 3.15 3.32 1zmsA1 PHE 473 HB3 -0.03 0.07 0.15 -0.04 3.06 3.21 1zmsA1 PHE 473 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 1zmsA1 PHE 473 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 1zmsA1 PHE 473 HZ -0.00 0.12 -0.22 -0.04 7.32 7.18 1zmsA1 VAL 474 H 0.19 0.29 0.10 -0.55 8.24 8.27 1zmsA1 VAL 474 HA -0.14 0.24 0.86 -0.75 4.13 4.34 1zmsA1 VAL 474 HB -0.01 -0.04 -0.09 -0.04 2.12 1.94 1zmsA1 VAL 474 HG13 -0.20 0.05 -0.04 -0.04 0.97 0.74 1zmsA1 VAL 474 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 1zmsA1 ALA 475 H -0.24 0.16 0.11 -0.55 8.40 7.88 1zmsA1 ALA 475 HA -0.79 0.19 0.53 -0.75 4.34 3.52 1zmsA1 ALA 475 HB3 -0.25 -0.00 0.14 -0.04 1.41 1.26 1zmsA1 GLN 476 H -0.09 0.90 0.50 -0.55 8.47 9.24 1zmsA1 GLN 476 HA 0.01 0.01 0.23 -0.75 4.36 3.87 1zmsA1 GLN 476 HB2 0.02 0.06 0.07 -0.04 2.15 2.25 1zmsA1 GLN 476 HB3 0.05 -0.04 -0.05 -0.04 2.02 1.94 1zmsA1 GLN 476 HG2 0.07 -0.03 -0.34 -0.04 2.40 2.06 1zmsA1 GLN 476 HG3 0.07 0.04 -0.87 -0.04 2.39 1.58 1zmsA1 GLN 476 HE21 0.05 -0.05 -0.09 -0.04 6.97 6.84 1zmsA1 GLN 476 HE22 0.08 0.22 -0.49 -0.04 7.69 7.47 1zmsA1 THR 477 H -0.05 0.12 -0.27 -0.55 8.28 7.53 1zmsA1 THR 477 HA 0.00 0.10 0.35 -0.75 4.39 4.09 1zmsA1 THR 477 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1zmsA1 THR 477 HG23 -0.03 0.01 0.05 -0.04 1.22 1.22 1zmsA1 VAL 478 H -0.06 0.06 -0.08 -0.55 8.24 7.61 1zmsA1 VAL 478 HA 0.00 0.02 0.34 -0.75 4.13 3.74 1zmsA1 VAL 478 HB -0.10 0.08 0.16 -0.04 2.12 2.21 1zmsA1 VAL 478 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1zmsA1 VAL 478 HG23 -0.06 -0.00 0.09 -0.04 0.95 0.94 1zmsA1 LEU 479 H -0.06 0.51 -0.36 -0.55 8.37 7.92 1zmsA1 LEU 479 HA -0.11 -0.04 0.33 -0.75 4.35 3.78 1zmsA1 LEU 479 HB2 -0.08 -0.06 -0.06 -0.04 1.64 1.41 1zmsA1 LEU 479 HB3 -0.01 0.21 0.07 -0.04 1.64 1.87 1zmsA1 LEU 479 HG -0.12 0.02 -0.36 -0.04 1.64 1.14 1zmsA1 LEU 479 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1zmsA1 LEU 479 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 1zmsA1 GLU 480 H 0.00 0.59 -0.01 -0.55 8.60 8.63 1zmsA1 GLU 480 HA -0.07 -0.00 0.46 -0.75 4.29 3.93 1zmsA1 GLU 480 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 1zmsA1 GLU 480 HB3 0.02 -0.07 0.11 -0.04 1.99 2.00 1zmsA1 GLU 480 HG2 0.02 -0.10 -0.02 -0.04 2.34 2.20 1zmsA1 GLU 480 HG3 0.06 0.12 0.08 -0.04 2.34 2.56 1zmsA1 ASN 481 H 0.03 0.35 -0.34 -0.55 8.53 8.02 1zmsA1 ASN 481 HA 0.01 0.11 0.85 -0.75 4.76 4.97 1zmsA1 ASN 481 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 1zmsA1 ASN 481 HB3 0.01 -0.07 0.01 -0.04 2.79 2.70 1zmsA1 ASN 481 HD21 0.00 -0.08 -0.10 -0.04 7.03 6.80 1zmsA1 ASN 481 HD22 0.00 -0.08 -0.38 -0.04 7.74 7.24 1zmsA1 GLY 482 H 0.11 0.48 0.09 -0.55 8.43 8.56 1zmsA1 GLY 482 HA2 -0.02 0.05 0.49 -0.51 4.01 4.03 1zmsA1 GLY 482 HA3 0.09 -0.01 0.42 -0.51 4.01 4.00 1zmsA1 THR 483 H -0.30 0.09 0.15 -0.55 8.28 7.68 1zmsA1 THR 483 HA -0.10 0.32 0.67 -0.75 4.39 4.53 1zmsA1 THR 483 HB -0.13 -0.01 0.19 -0.04 4.32 4.33 1zmsA1 THR 483 HG23 -0.09 0.02 0.04 -0.04 1.22 1.15 1zmsA1 TYR 484 H -0.11 0.20 -0.47 -0.55 8.29 7.36 1zmsA1 TYR 484 HA 0.02 -0.04 0.60 -0.75 4.56 4.39 1zmsA1 TYR 484 HB2 -0.06 0.18 0.06 -0.04 3.06 3.20 1zmsA1 TYR 484 HB3 -0.02 0.01 0.03 -0.04 2.98 2.96 1zmsA1 TYR 484 HD2 0.01 0.24 -0.11 -0.04 7.15 7.25 1zmsA1 TYR 484 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 1zmsA1 ILE 485 H -0.00 0.23 -0.13 -0.55 8.25 7.80 1zmsA1 ILE 485 HA -0.06 0.24 0.76 -0.75 4.18 4.37 1zmsA1 ILE 485 HB -0.12 0.08 0.01 -0.04 1.89 1.82 1zmsA1 ILE 485 HG12 -0.38 -0.01 -0.22 -0.04 1.49 0.84 1zmsA1 ILE 485 HG13 -0.16 0.13 -0.10 -0.04 1.21 1.05 1zmsA1 ILE 485 HG23 -0.18 -0.05 -0.11 -0.04 0.93 0.54 1zmsA1 ILE 485 HD13 -0.73 -0.01 -0.12 -0.04 0.88 -0.02 1zmsA1 LYS 486 H -0.00 0.41 0.15 -0.55 8.42 8.43 1zmsA1 LYS 486 HA -0.00 0.03 0.54 -0.75 4.32 4.13 1zmsA1 LYS 486 HB2 0.01 0.16 -0.24 -0.04 1.87 1.76 1zmsA1 LYS 486 HB3 0.05 0.04 0.00 -0.04 1.79 1.85 1zmsA1 LYS 486 HG2 0.02 -0.02 -0.16 -0.04 1.46 1.27 1zmsA1 LYS 486 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 1zmsA1 LYS 486 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1zmsA1 LYS 486 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1zmsA1 LYS 486 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1zmsA1 LYS 486 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 1zmsA1 ASP 487 H 0.01 0.17 0.12 -0.55 8.40 8.16 1zmsA1 ASP 487 HA 0.02 0.03 0.33 -0.75 4.63 4.26 1zmsA1 ASP 487 HB2 0.04 0.27 0.00 -0.04 2.71 2.99 1zmsA1 ASP 487 HB3 0.03 -0.00 0.20 -0.04 2.70 2.89 1zmsA1 ASP 488 H 0.00 0.05 -0.15 -0.55 8.40 7.76 1zmsA1 ASP 488 HA 0.03 0.00 0.27 -0.75 4.63 4.18 1zmsA1 ASP 488 HB2 0.03 0.03 -0.13 -0.04 2.71 2.60 1zmsA1 ASP 488 HB3 0.02 0.17 0.24 -0.04 2.70 3.09 1zmsA1 THR 489 H -0.01 0.12 -0.18 -0.55 8.28 7.66 1zmsA1 THR 489 HA -0.05 0.20 0.73 -0.75 4.39 4.52 1zmsA1 THR 489 HB -0.08 -0.08 0.05 -0.04 4.32 4.16 1zmsA1 THR 489 HG23 0.02 0.14 -0.25 -0.04 1.22 1.09 1zmsA1 ILE 490 H -0.19 0.47 0.29 -0.55 8.25 8.27 1zmsA1 ILE 490 HA 0.02 0.34 1.01 -0.75 4.18 4.79 1zmsA1 ILE 490 HB -0.04 0.03 0.03 -0.04 1.89 1.87 1zmsA1 ILE 490 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 1zmsA1 ILE 490 HG13 -0.22 -0.02 -0.14 -0.04 1.21 0.80 1zmsA1 ILE 490 HG23 -0.14 0.03 -0.25 -0.04 0.93 0.53 1zmsA1 ILE 490 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 1zmsA1 PHE 491 H 0.18 0.27 0.21 -0.55 8.34 8.46 1zmsA1 PHE 491 HA -0.08 0.33 1.21 -0.75 4.62 5.32 1zmsA1 PHE 491 HB2 -0.02 -0.04 0.09 -0.04 3.15 3.13 1zmsA1 PHE 491 HB3 -0.03 0.04 -0.09 -0.04 3.06 2.94 1zmsA1 PHE 491 HD2 -0.00 0.02 -0.20 -0.04 7.28 7.06 1zmsA1 PHE 491 HE2 0.01 0.04 -0.13 -0.04 7.38 7.26 1zmsA1 PHE 491 HZ 0.01 0.00 -0.10 -0.04 7.32 7.19 1zmsA1 ILE 492 H -0.02 0.85 0.37 -0.55 8.25 8.90 1zmsA1 ILE 492 HA 0.00 0.22 1.14 -0.75 4.18 4.79 1zmsA1 ILE 492 HB -0.09 -0.02 0.09 -0.04 1.89 1.83 1zmsA1 ILE 492 HG12 -0.12 0.04 -0.08 -0.04 1.49 1.29 1zmsA1 ILE 492 HG13 -0.19 -0.07 -0.33 -0.04 1.21 0.57 1zmsA1 ILE 492 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.77 1zmsA1 ILE 492 HD13 -0.45 -0.01 -0.17 -0.04 0.88 0.21 1zmsA1 LYS 493 H 0.01 0.84 0.38 -0.55 8.42 9.09 1zmsA1 LYS 493 HA 0.00 0.32 1.13 -0.75 4.32 5.02 1zmsA1 LYS 493 HB2 -0.01 -0.07 -0.13 -0.04 1.87 1.62 1zmsA1 LYS 493 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 1zmsA1 LYS 493 HG2 -0.03 -0.02 -0.31 -0.04 1.46 1.06 1zmsA1 LYS 493 HG3 -0.03 0.21 0.06 -0.04 1.46 1.66 1zmsA1 LYS 493 HD2 -0.06 -0.04 -0.11 -0.04 1.69 1.44 1zmsA1 LYS 493 HD3 -0.05 -0.04 -0.15 -0.04 1.68 1.41 1zmsA1 LYS 493 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.80 1zmsA1 LYS 493 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.83 1zmsA1 VAL 494 H -0.12 0.46 0.33 -0.55 8.24 8.35 1zmsA1 VAL 494 HA -0.04 0.34 1.06 -0.75 4.13 4.73 1zmsA1 VAL 494 HB -0.38 -0.07 0.01 -0.04 2.12 1.64 1zmsA1 VAL 494 HG13 0.17 0.00 -0.18 -0.04 0.97 0.92 1zmsA1 VAL 494 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1zmsA1 ILE 495 H -0.04 0.42 0.25 -0.55 8.25 8.32 1zmsA1 ILE 495 HA 0.05 0.25 1.10 -0.75 4.18 4.82 1zmsA1 ILE 495 HB -0.03 -0.05 0.16 -0.04 1.89 1.93 1zmsA1 ILE 495 HG12 0.00 0.04 -0.10 -0.04 1.49 1.39 1zmsA1 ILE 495 HG13 -0.02 -0.06 -0.57 -0.04 1.21 0.52 1zmsA1 ILE 495 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1zmsA1 ILE 495 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1zmsA1 VAL 496 H 0.15 0.91 0.30 -0.55 8.24 9.05 1zmsA1 VAL 496 HA -0.06 0.28 1.01 -0.75 4.13 4.61 1zmsA1 VAL 496 HB 0.13 -0.02 0.09 -0.04 2.12 2.28 1zmsA1 VAL 496 HG13 0.18 0.03 -0.19 -0.04 0.97 0.95 1zmsA1 VAL 496 HG23 0.14 -0.02 -0.15 -0.04 0.95 0.88 1zmsA1 ASP 497 H -0.07 0.70 0.26 -0.55 8.40 8.74 1zmsA1 ASP 497 HA -0.03 -0.01 0.54 -0.75 4.63 4.38 1zmsA1 ASP 497 HB2 -0.06 0.04 0.12 -0.04 2.71 2.77 1zmsA1 ASP 497 HB3 -0.10 -0.15 0.30 -0.04 2.70 2.72 1zmsA1 THR 498 H -0.01 0.02 0.25 -0.55 8.28 8.00 1zmsA1 THR 498 HA -0.02 0.24 0.88 -0.75 4.39 4.73 1zmsA1 THR 498 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 1zmsA1 THR 498 HG23 0.04 0.08 -0.15 -0.04 1.22 1.15 1zmsA1 SER 499 H -0.02 -0.01 0.15 -0.55 8.46 8.03 1zmsA1 SER 499 HA -0.01 0.08 0.35 -0.75 4.49 4.16 1zmsA1 SER 499 HB2 -0.02 0.03 0.04 -0.04 3.95 3.97 1zmsA1 SER 499 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 1zmsA1 ASP 500 H -0.04 -0.01 -0.43 -0.55 8.40 7.37 1zmsA1 ASP 500 HA -0.03 0.09 0.58 -0.75 4.63 4.52 1zmsA1 ASP 500 HB2 -0.06 -0.01 0.10 -0.04 2.71 2.70 1zmsA1 ASP 500 HB3 -0.05 0.03 0.08 -0.04 2.70 2.72 1zmsA1 LEU 501 H -0.03 0.42 -0.02 -0.55 8.37 8.20 1zmsA1 LEU 501 HA -0.04 0.02 0.38 -0.75 4.35 3.95 1zmsA1 LEU 501 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 1zmsA1 LEU 501 HB3 -0.07 0.17 -0.20 -0.04 1.64 1.51 1zmsA1 LEU 501 HG -0.02 0.33 -0.07 -0.04 1.64 1.83 1zmsA1 LEU 501 HD13 -0.02 -0.06 -0.54 -0.04 0.93 0.27 1zmsA1 LEU 501 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.79 1zmsA1 PRO 502 HA -0.01 -0.03 0.51 -0.51 4.44 4.40 1zmsA1 PRO 502 HB2 -0.02 0.03 0.15 -0.04 2.28 2.40 1zmsA1 PRO 502 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 1zmsA1 PRO 502 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 1zmsA1 PRO 502 HG3 -0.02 0.00 0.08 -0.04 2.03 2.06 1zmsA1 PRO 502 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 1zmsA1 PRO 502 HD3 -0.03 0.07 0.12 -0.04 3.65 3.78 1zmsA1 ASP 503 H -0.01 0.04 0.29 -0.55 8.40 8.17 1zmsA1 ASP 503 HA -0.01 0.15 0.58 -0.75 4.63 4.59 1zmsA1 ASP 503 HB2 0.00 -0.05 0.09 -0.04 2.71 2.71 1zmsA1 ASP 503 HB3 -0.01 0.11 0.12 -0.04 2.70 2.88 1zmsA1 PRO 504 HA 0.01 0.13 0.16 -0.51 4.44 4.23 1zmsA1 PRO 504 HB2 0.06 -0.02 0.05 -0.04 2.28 2.33 1zmsA1 PRO 504 HB3 0.04 0.04 0.05 -0.04 2.02 2.12 1zmsA1 PRO 504 HG2 0.07 -0.08 -0.00 -0.04 2.03 1.98 1zmsA1 PRO 504 HG3 0.02 0.13 0.01 -0.04 2.03 2.15 1zmsA1 PRO 504 HD2 0.02 0.05 0.12 -0.04 3.68 3.83 1zmsA1 PRO 504 HD3 -0.00 0.20 0.15 -0.04 3.65 3.96