============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 1 1.040 21.202 38.257 78.643 -99.200 -91.000 TRP6 1 1.020 19.628 38.228 80.430 -99.200 -91.000 TYR 10 0.840 8.802 26.448 86.771 -99.200 -91.000 HIS 21 0.900 16.330 22.722 53.474 -99.200 -91.000 HIS 22 0.900 11.089 30.806 56.768 -99.200 -91.000 HIS 25 0.900 11.099 38.420 54.932 -99.200 -91.000 TYR 26 0.840 18.439 38.816 50.975 -99.200 -91.000 HIS 42 0.900 2.295 28.269 60.789 -99.200 -91.000 HIS 48 0.900 5.788 19.697 78.236 -99.200 -91.000 TYR 50 0.840 3.070 29.097 85.365 -99.200 -91.000 PHE 61 1.000 17.220 34.613 71.281 -99.200 -91.000 HIS 73 0.900 22.981 33.531 62.108 -99.200 -91.000 PHE 75 1.000 26.423 37.529 59.407 -99.200 -91.000 TYR 76 0.840 19.992 34.249 58.171 -99.200 -91.000 HIS 79 0.900 8.732 40.219 58.689 -99.200 -91.000 TYR 91 0.840 3.419 42.088 66.289 -99.200 -91.000 PHE 148 1.000 10.684 28.832 70.085 -99.200 -91.000 HIS 151 0.900 13.291 35.713 81.124 -99.200 -91.000 HIS 177 0.900 18.852 22.613 43.673 -99.200 -91.000 TYR 193 0.840 37.242 -5.266 66.723 -99.200 -91.000 PHE 205 1.000 21.641 12.952 53.233 -99.200 -91.000 PHE 213 1.000 32.421 7.855 60.343 -99.200 -91.000 TRP 224 1.040 40.945 8.178 61.276 -99.200 -91.000 TRP6 224 1.020 38.706 7.739 61.894 -99.200 -91.000 PHE 241 1.000 19.514 2.461 53.998 -99.200 -91.000 TYR 247 0.840 39.671 5.794 66.679 -99.200 -91.000 HIS 251 0.900 45.724 -2.553 69.935 -99.200 -91.000 PHE 260 1.000 28.188 10.965 60.977 -99.200 -91.000 TYR 261 0.840 33.279 15.899 56.216 -99.200 -91.000 HIS 274 0.900 28.989 16.443 67.472 -99.200 -91.000 PHE 275 1.000 29.885 6.406 65.318 -99.200 -91.000 TYR 277 0.840 34.696 4.727 65.541 -99.200 -91.000 HIS 278 0.900 31.146 4.037 73.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a02N1 TRP 399 HA -0.14 -0.04 0.17 -0.75 4.62 3.86 1a02N1 TRP 399 HB2 -0.10 -0.03 -0.02 -0.04 3.23 3.04 1a02N1 TRP 399 HB3 -0.06 0.09 -0.13 -0.04 3.23 3.10 1a02N1 TRP 399 HD1 -0.05 0.03 0.09 -0.04 7.22 7.24 1a02N1 TRP 399 HE1 -0.03 -0.01 0.01 -0.04 10.20 10.12 1a02N1 TRP 399 HE3 0.04 0.01 -0.09 -0.04 7.59 7.52 1a02N1 TRP 399 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.33 1a02N1 TRP 399 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.90 1a02N1 TRP 399 HH2 -0.08 -0.01 -0.03 -0.04 7.19 7.03 1a02N1 PRO 400 HA 0.07 0.18 0.67 -0.51 4.44 4.84 1a02N1 PRO 400 HB2 0.06 -0.05 0.00 -0.04 2.28 2.25 1a02N1 PRO 400 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1a02N1 PRO 400 HG2 0.07 -0.01 0.04 -0.04 2.03 2.10 1a02N1 PRO 400 HG3 0.04 0.09 -0.01 -0.04 2.03 2.10 1a02N1 PRO 400 HD2 0.38 0.01 0.17 -0.04 3.68 4.20 1a02N1 PRO 400 HD3 0.16 0.15 0.12 -0.04 3.65 4.04 1a02N1 LEU 401 H -0.09 0.01 -0.14 -0.55 8.37 7.61 1a02N1 LEU 401 HA -0.15 -0.02 0.34 -0.75 4.35 3.77 1a02N1 LEU 401 HB2 -1.03 0.02 -0.03 -0.04 1.64 0.56 1a02N1 LEU 401 HB3 -0.45 0.02 0.04 -0.04 1.64 1.22 1a02N1 LEU 401 HG -0.70 -0.01 0.03 -0.04 1.64 0.92 1a02N1 LEU 401 HD13 -0.50 -0.01 -0.00 -0.04 0.93 0.38 1a02N1 LEU 401 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 1a02N1 SER 402 H -0.12 -0.01 0.13 -0.55 8.46 7.92 1a02N1 SER 402 HA -0.03 0.17 0.44 -0.75 4.49 4.31 1a02N1 SER 402 HB2 -0.05 -0.03 -0.10 -0.04 3.95 3.72 1a02N1 SER 402 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 1a02N1 SER 403 H -0.01 0.46 0.24 -0.55 8.46 8.61 1a02N1 SER 403 HA -0.03 0.07 0.49 -0.75 4.49 4.27 1a02N1 SER 403 HB2 0.05 0.05 -0.21 -0.04 3.95 3.79 1a02N1 SER 403 HB3 0.06 -0.07 -0.19 -0.04 3.93 3.68 1a02N1 GLN 404 H 0.03 0.27 0.22 -0.55 8.47 8.44 1a02N1 GLN 404 HA 0.03 0.25 0.80 -0.75 4.36 4.69 1a02N1 GLN 404 HB2 0.01 0.04 -0.12 -0.04 2.15 2.03 1a02N1 GLN 404 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1a02N1 GLN 404 HG2 0.02 0.07 0.13 -0.04 2.40 2.58 1a02N1 GLN 404 HG3 0.02 0.02 0.18 -0.04 2.39 2.57 1a02N1 GLN 404 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1a02N1 GLN 404 HE22 0.01 0.01 0.06 -0.04 7.69 7.73 1a02N1 SER 405 H 0.03 0.20 0.22 -0.55 8.46 8.36 1a02N1 SER 405 HA 0.05 -0.06 0.61 -0.75 4.49 4.34 1a02N1 SER 405 HB2 0.04 0.01 0.26 -0.04 3.95 4.22 1a02N1 SER 405 HB3 0.04 0.01 0.17 -0.04 3.93 4.11 1a02N1 GLY 406 H 0.08 -0.01 0.39 -0.55 8.43 8.34 1a02N1 GLY 406 HA2 0.07 0.16 0.27 -0.51 4.01 4.00 1a02N1 GLY 406 HA3 0.14 -0.03 0.32 -0.51 4.01 3.94 1a02N1 SER 407 H 0.04 0.16 0.13 -0.55 8.46 8.24 1a02N1 SER 407 HA -0.04 0.16 0.35 -0.75 4.49 4.20 1a02N1 SER 407 HB2 -0.09 -0.00 0.13 -0.04 3.95 3.95 1a02N1 SER 407 HB3 -0.35 -0.01 0.02 -0.04 3.93 3.55 1a02N1 TYR 408 H 0.19 -0.16 -0.76 -0.55 8.29 7.01 1a02N1 TYR 408 HA 0.07 0.23 0.66 -0.75 4.56 4.77 1a02N1 TYR 408 HB2 0.03 -0.08 -0.19 -0.04 3.06 2.78 1a02N1 TYR 408 HB3 0.07 -0.03 -0.22 -0.04 2.98 2.76 1a02N1 TYR 408 HD2 0.10 0.04 -0.21 -0.04 7.15 7.04 1a02N1 TYR 408 HE2 0.11 0.00 -0.05 -0.04 6.85 6.88 1a02N1 GLU 409 H 0.14 0.02 -0.33 -0.55 8.60 7.89 1a02N1 GLU 409 HA 0.07 0.05 0.23 -0.75 4.29 3.89 1a02N1 GLU 409 HB2 0.08 0.07 -0.12 -0.04 2.09 2.08 1a02N1 GLU 409 HB3 0.13 0.19 -0.09 -0.04 1.99 2.19 1a02N1 GLU 409 HG2 0.25 -0.03 0.03 -0.04 2.34 2.55 1a02N1 GLU 409 HG3 0.08 0.06 -0.42 -0.04 2.34 2.02 1a02N1 LEU 410 H 0.05 -0.03 0.07 -0.55 8.37 7.91 1a02N1 LEU 410 HA -0.08 0.11 0.48 -0.75 4.35 4.11 1a02N1 LEU 410 HB2 0.00 -0.09 -0.06 -0.04 1.64 1.45 1a02N1 LEU 410 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.57 1a02N1 LEU 410 HG 0.01 0.03 -0.41 -0.04 1.64 1.23 1a02N1 LEU 410 HD13 -0.10 0.01 -0.27 -0.04 0.93 0.53 1a02N1 LEU 410 HD23 0.02 0.00 -0.38 -0.04 0.89 0.49 1a02N1 ARG 411 H -0.19 0.62 0.23 -0.55 8.46 8.57 1a02N1 ARG 411 HA -0.01 0.20 1.09 -0.75 4.34 4.87 1a02N1 ARG 411 HB2 -0.00 0.02 -0.21 -0.04 1.90 1.66 1a02N1 ARG 411 HB3 -0.23 0.04 0.01 -0.04 1.80 1.58 1a02N1 ARG 411 HG2 0.09 0.02 -0.28 -0.04 1.67 1.46 1a02N1 ARG 411 HG3 0.04 -0.07 0.03 -0.04 1.67 1.63 1a02N1 ARG 411 HD2 0.08 0.01 0.00 -0.04 3.22 3.27 1a02N1 ARG 411 HD3 0.10 -0.03 -0.04 -0.04 3.22 3.21 1a02N1 ILE 412 H 0.02 0.20 0.10 -0.55 8.25 8.02 1a02N1 ILE 412 HA -0.05 0.04 0.62 -0.75 4.18 4.04 1a02N1 ILE 412 HB 0.04 0.02 0.11 -0.04 1.89 2.03 1a02N1 ILE 412 HG12 0.09 -0.10 -0.11 -0.04 1.49 1.33 1a02N1 ILE 412 HG13 0.08 0.16 -0.14 -0.04 1.21 1.28 1a02N1 ILE 412 HG23 0.07 -0.02 -0.19 -0.04 0.93 0.75 1a02N1 ILE 412 HD13 0.33 -0.01 -0.28 -0.04 0.88 0.87 1a02N1 GLU 413 H -0.05 0.58 0.45 -0.55 8.60 9.03 1a02N1 GLU 413 HA 0.03 0.11 0.70 -0.75 4.29 4.38 1a02N1 GLU 413 HB2 -0.03 -0.01 -0.10 -0.04 2.09 1.91 1a02N1 GLU 413 HB3 -0.00 -0.06 -0.06 -0.04 1.99 1.82 1a02N1 GLU 413 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.24 1a02N1 GLU 413 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 1a02N1 VAL 414 H -0.02 0.48 0.29 -0.55 8.24 8.44 1a02N1 VAL 414 HA 0.01 0.20 0.94 -0.75 4.13 4.53 1a02N1 VAL 414 HB 0.00 -0.23 0.33 -0.04 2.12 2.19 1a02N1 VAL 414 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 1a02N1 VAL 414 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1a02N1 GLN 415 H 0.01 0.18 0.03 -0.55 8.47 8.15 1a02N1 GLN 415 HA 0.03 0.02 0.49 -0.75 4.36 4.14 1a02N1 GLN 415 HB2 0.01 -0.04 0.15 -0.04 2.15 2.23 1a02N1 GLN 415 HB3 0.00 0.16 0.04 -0.04 2.02 2.18 1a02N1 GLN 415 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 1a02N1 GLN 415 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 1a02N1 GLN 415 HE21 0.03 0.06 0.08 -0.04 6.97 7.10 1a02N1 GLN 415 HE22 0.03 0.06 0.03 -0.04 7.69 7.76 1a02N1 PRO 416 HA -0.01 0.11 0.44 -0.51 4.44 4.46 1a02N1 PRO 416 HB2 -0.04 0.10 0.12 -0.04 2.28 2.41 1a02N1 PRO 416 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 1a02N1 PRO 416 HG2 -0.03 0.13 -0.08 -0.04 2.03 2.01 1a02N1 PRO 416 HG3 -0.02 -0.04 0.05 -0.04 2.03 1.98 1a02N1 PRO 416 HD2 0.02 -0.05 0.26 -0.04 3.68 3.87 1a02N1 PRO 416 HD3 0.06 0.11 0.21 -0.04 3.65 3.98 1a02N1 LYS 417 H -0.02 0.52 0.30 -0.55 8.42 8.67 1a02N1 LYS 417 HA -0.01 0.10 0.62 -0.75 4.32 4.28 1a02N1 LYS 417 HB2 0.00 0.05 -0.08 -0.04 1.87 1.81 1a02N1 LYS 417 HB3 0.03 0.08 -0.02 -0.04 1.79 1.84 1a02N1 LYS 417 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 1a02N1 LYS 417 HG3 0.01 -0.08 -0.33 -0.04 1.46 1.02 1a02N1 LYS 417 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.66 1a02N1 LYS 417 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1a02N1 LYS 417 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1a02N1 LYS 417 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1a02N1 PRO 418 HA -0.15 0.22 0.37 -0.51 4.44 4.38 1a02N1 PRO 418 HB2 -0.19 -0.02 -0.05 -0.04 2.28 1.99 1a02N1 PRO 418 HB3 -0.24 0.03 0.07 -0.04 2.02 1.84 1a02N1 PRO 418 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 1a02N1 PRO 418 HG3 -0.06 0.09 0.08 -0.04 2.03 2.10 1a02N1 PRO 418 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 1a02N1 PRO 418 HD3 -0.02 0.21 0.29 -0.04 3.65 4.08 1a02N1 HIS 419 H 0.04 0.17 -0.38 -0.55 8.41 7.70 1a02N1 HIS 419 HA -0.01 0.12 0.78 -0.75 4.63 4.77 1a02N1 HIS 419 HB2 -0.01 -0.04 -0.01 -0.04 3.26 3.16 1a02N1 HIS 419 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.11 1a02N1 HIS 419 HD2 -0.02 -0.05 -0.12 -0.04 6.97 6.73 1a02N1 HIS 419 HE1 -0.02 0.12 -0.02 -0.04 7.75 7.78 1a02N1 HIS 420 H 0.11 0.53 -0.15 -0.55 8.41 8.35 1a02N1 HIS 420 HA 0.02 0.09 0.50 -0.75 4.63 4.49 1a02N1 HIS 420 HB2 -0.02 0.10 -0.11 -0.04 3.26 3.19 1a02N1 HIS 420 HB3 -0.05 -0.05 -0.13 -0.04 3.20 2.93 1a02N1 HIS 420 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1a02N1 HIS 420 HE1 0.06 -0.23 -0.02 -0.04 7.75 7.52 1a02N1 ARG 421 H -0.11 0.12 -0.04 -0.55 8.46 7.88 1a02N1 ARG 421 HA -0.01 -0.04 0.27 -0.75 4.34 3.81 1a02N1 ARG 421 HB2 -0.03 -0.03 0.01 -0.04 1.90 1.80 1a02N1 ARG 421 HB3 -0.10 0.02 0.11 -0.04 1.80 1.80 1a02N1 ARG 421 HG2 0.01 0.22 -0.18 -0.04 1.67 1.68 1a02N1 ARG 421 HG3 0.03 -0.14 -0.01 -0.04 1.67 1.50 1a02N1 ARG 421 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 1a02N1 ARG 421 HD3 -0.03 0.04 -0.00 -0.04 3.22 3.18 1a02N1 ALA 422 H 0.04 0.20 0.28 -0.55 8.40 8.38 1a02N1 ALA 422 HA 0.07 0.12 0.66 -0.75 4.34 4.43 1a02N1 ALA 422 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.40 1a02N1 HIS 423 H -0.29 0.40 0.35 -0.55 8.41 8.33 1a02N1 HIS 423 HA 0.09 0.20 1.01 -0.75 4.63 5.17 1a02N1 HIS 423 HB2 0.01 0.01 -0.00 -0.04 3.26 3.24 1a02N1 HIS 423 HB3 -0.02 0.03 0.00 -0.04 3.20 3.17 1a02N1 HIS 423 HD2 -0.09 0.32 -0.36 -0.04 6.97 6.80 1a02N1 HIS 423 HE1 -0.46 -0.04 -0.19 -0.04 7.75 7.02 1a02N1 TYR 424 H 0.37 0.11 0.12 -0.55 8.29 8.34 1a02N1 TYR 424 HA -0.03 0.35 0.78 -0.75 4.56 4.91 1a02N1 TYR 424 HB2 0.02 0.02 0.04 -0.04 3.06 3.10 1a02N1 TYR 424 HB3 0.01 -0.12 0.16 -0.04 2.98 2.99 1a02N1 TYR 424 HD2 0.00 -0.04 -0.03 -0.04 7.15 7.04 1a02N1 TYR 424 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1a02N1 GLU 425 H 0.13 0.21 0.18 -0.55 8.60 8.58 1a02N1 GLU 425 HA 0.12 0.18 0.56 -0.75 4.29 4.40 1a02N1 GLU 425 HB2 0.07 -0.02 0.04 -0.04 2.09 2.14 1a02N1 GLU 425 HB3 0.07 0.05 0.14 -0.04 1.99 2.20 1a02N1 GLU 425 HG2 0.05 0.04 -0.00 -0.04 2.34 2.39 1a02N1 GLU 425 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 1a02N1 THR 426 H 0.17 -0.06 -0.34 -0.55 8.28 7.50 1a02N1 THR 426 HA 0.05 0.18 0.66 -0.75 4.39 4.52 1a02N1 THR 426 HB 0.04 -0.03 -0.01 -0.04 4.32 4.27 1a02N1 THR 426 HG23 -0.00 0.01 0.11 -0.04 1.22 1.30 1a02N1 GLU 427 H 0.11 0.28 -0.57 -0.55 8.60 7.87 1a02N1 GLU 427 HA 0.03 0.20 0.75 -0.75 4.29 4.52 1a02N1 GLU 427 HB2 0.14 0.06 -0.05 -0.04 2.09 2.20 1a02N1 GLU 427 HB3 0.04 -0.02 0.17 -0.04 1.99 2.14 1a02N1 GLU 427 HG2 0.04 0.14 -0.11 -0.04 2.34 2.37 1a02N1 GLU 427 HG3 0.14 -0.23 -0.29 -0.04 2.34 1.93 1a02N1 GLY 428 H -0.02 0.17 0.13 -0.55 8.43 8.15 1a02N1 GLY 428 HA2 -0.07 0.16 0.82 -0.51 4.01 4.40 1a02N1 GLY 428 HA3 -0.06 0.05 0.28 -0.51 4.01 3.76 1a02N1 SER 429 H -0.24 0.11 0.10 -0.55 8.46 7.88 1a02N1 SER 429 HA -1.60 0.02 0.35 -0.75 4.49 2.50 1a02N1 SER 429 HB2 -0.33 0.06 0.08 -0.04 3.95 3.72 1a02N1 SER 429 HB3 -0.12 0.04 0.12 -0.04 3.93 3.92 1a02N1 ARG 430 H -0.33 0.14 0.15 -0.55 8.46 7.87 1a02N1 ARG 430 HA -0.07 0.14 0.67 -0.75 4.34 4.32 1a02N1 ARG 430 HB2 0.01 0.11 0.05 -0.04 1.90 2.03 1a02N1 ARG 430 HB3 -0.06 -0.01 0.13 -0.04 1.80 1.83 1a02N1 ARG 430 HG2 -0.03 0.08 -0.07 -0.04 1.67 1.61 1a02N1 ARG 430 HG3 0.11 -0.12 -0.01 -0.04 1.67 1.61 1a02N1 ARG 430 HD2 0.08 0.16 -0.36 -0.04 3.22 3.06 1a02N1 ARG 430 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1a02N1 GLY 431 H -0.06 -0.16 -0.53 -0.55 8.43 7.14 1a02N1 GLY 431 HA2 0.07 -0.06 0.17 -0.51 4.01 3.69 1a02N1 GLY 431 HA3 0.07 0.21 0.44 -0.51 4.01 4.23 1a02N1 ALA 432 H 0.12 0.10 0.05 -0.55 8.40 8.12 1a02N1 ALA 432 HA 0.08 0.07 0.41 -0.75 4.34 4.15 1a02N1 ALA 432 HB3 0.15 -0.01 -0.08 -0.04 1.41 1.42 1a02N1 VAL 433 H -0.12 0.57 0.35 -0.55 8.24 8.50 1a02N1 VAL 433 HA -0.21 0.03 0.45 -0.75 4.13 3.64 1a02N1 VAL 433 HB -0.12 -0.03 0.10 -0.04 2.12 2.03 1a02N1 VAL 433 HG13 -0.14 0.03 0.05 -0.04 0.97 0.87 1a02N1 VAL 433 HG23 -0.47 0.04 0.00 -0.04 0.95 0.48 1a02N1 LYS 434 H -0.05 0.10 0.25 -0.55 8.42 8.17 1a02N1 LYS 434 HA -0.43 0.24 1.06 -0.75 4.32 4.44 1a02N1 LYS 434 HB2 -0.06 -0.09 0.01 -0.04 1.87 1.69 1a02N1 LYS 434 HB3 -0.16 0.21 0.16 -0.04 1.79 1.95 1a02N1 LYS 434 HG2 -0.22 0.02 -0.02 -0.04 1.46 1.19 1a02N1 LYS 434 HG3 -0.17 0.12 -0.37 -0.04 1.46 1.00 1a02N1 LYS 434 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1a02N1 LYS 434 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1a02N1 LYS 434 HE2 0.01 -0.08 0.00 -0.04 2.99 2.88 1a02N1 LYS 434 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1a02N1 ALA 435 H -0.08 0.55 -0.17 -0.55 8.40 8.15 1a02N1 ALA 435 HA -0.02 0.25 0.69 -0.75 4.34 4.51 1a02N1 ALA 435 HB3 0.01 -0.02 -0.37 -0.04 1.41 0.99 1a02N1 PRO 436 HA 0.00 0.09 0.31 -0.51 4.44 4.33 1a02N1 PRO 436 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 1a02N1 PRO 436 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1a02N1 PRO 436 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.95 1a02N1 PRO 436 HG3 0.00 0.09 0.03 -0.04 2.03 2.12 1a02N1 PRO 436 HD2 0.00 0.24 0.11 -0.04 3.68 3.99 1a02N1 PRO 436 HD3 -0.00 0.26 -0.13 -0.04 3.65 3.74 1a02N1 THR 437 H 0.01 0.04 -0.63 -0.55 8.28 7.14 1a02N1 THR 437 HA 0.01 0.17 0.53 -0.75 4.39 4.35 1a02N1 THR 437 HB 0.02 0.04 0.10 -0.04 4.32 4.44 1a02N1 THR 437 HG23 0.01 0.02 -0.03 -0.04 1.22 1.19 1a02N1 GLY 438 H 0.01 0.63 -0.19 -0.55 8.43 8.34 1a02N1 GLY 438 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1a02N1 GLY 438 HA3 0.02 0.14 0.82 -0.51 4.01 4.48 1a02N1 GLY 439 H 0.03 -0.13 -0.39 -0.55 8.43 7.39 1a02N1 GLY 439 HA2 0.14 0.14 0.40 -0.51 4.01 4.18 1a02N1 GLY 439 HA3 0.08 -0.02 0.32 -0.51 4.01 3.88 1a02N1 HIS 440 H 0.15 0.18 0.15 -0.55 8.41 8.35 1a02N1 HIS 440 HA 0.01 0.14 0.79 -0.75 4.63 4.82 1a02N1 HIS 440 HB2 -0.00 -0.17 0.01 -0.04 3.26 3.06 1a02N1 HIS 440 HB3 -0.00 0.46 0.16 -0.04 3.20 3.78 1a02N1 HIS 440 HD2 0.01 -0.12 -0.47 -0.04 6.97 6.34 1a02N1 HIS 440 HE1 0.02 -0.10 0.05 -0.04 7.75 7.67 1a02N1 PRO 441 HA 0.02 0.19 0.53 -0.51 4.44 4.67 1a02N1 PRO 441 HB2 0.05 -0.03 0.02 -0.04 2.28 2.28 1a02N1 PRO 441 HB3 0.03 0.02 -0.01 -0.04 2.02 2.01 1a02N1 PRO 441 HG2 0.06 -0.08 0.15 -0.04 2.03 2.12 1a02N1 PRO 441 HG3 0.03 -0.01 0.00 -0.04 2.03 2.01 1a02N1 PRO 441 HD2 0.01 0.41 0.22 -0.04 3.68 4.28 1a02N1 PRO 441 HD3 -0.05 0.06 -0.31 -0.04 3.65 3.31 1a02N1 VAL 442 H -0.02 0.27 0.39 -0.55 8.24 8.33 1a02N1 VAL 442 HA -0.08 0.27 1.09 -0.75 4.13 4.66 1a02N1 VAL 442 HB -0.01 -0.06 0.13 -0.04 2.12 2.13 1a02N1 VAL 442 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.71 1a02N1 VAL 442 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.79 1a02N1 VAL 443 H -0.18 0.73 0.37 -0.55 8.24 8.61 1a02N1 VAL 443 HA -0.19 0.11 1.11 -0.75 4.13 4.40 1a02N1 VAL 443 HB -0.53 0.03 0.00 -0.04 2.12 1.58 1a02N1 VAL 443 HG13 -0.31 -0.01 -0.26 -0.04 0.97 0.34 1a02N1 VAL 443 HG23 -0.89 -0.01 -0.20 -0.04 0.95 -0.19 1a02N1 GLN 444 H -0.19 0.62 0.31 -0.55 8.47 8.67 1a02N1 GLN 444 HA -0.14 0.15 0.79 -0.75 4.36 4.40 1a02N1 GLN 444 HB2 -0.08 -0.02 -0.32 -0.04 2.15 1.69 1a02N1 GLN 444 HB3 -0.21 -0.05 -0.09 -0.04 2.02 1.63 1a02N1 GLN 444 HG2 -0.11 0.03 -0.51 -0.04 2.40 1.77 1a02N1 GLN 444 HG3 -0.03 0.21 -0.16 -0.04 2.39 2.37 1a02N1 GLN 444 HE21 0.08 -0.15 -0.02 -0.04 6.97 6.84 1a02N1 GLN 444 HE22 0.06 0.67 0.02 -0.04 7.69 8.39 1a02N1 LEU 445 H -0.12 0.50 0.21 -0.55 8.37 8.41 1a02N1 LEU 445 HA -0.11 -0.02 0.44 -0.75 4.35 3.90 1a02N1 LEU 445 HB2 -0.13 0.00 0.06 -0.04 1.64 1.53 1a02N1 LEU 445 HB3 -0.06 0.05 0.06 -0.04 1.64 1.65 1a02N1 LEU 445 HG -0.13 -0.08 -0.16 -0.04 1.64 1.23 1a02N1 LEU 445 HD13 -0.39 -0.00 -0.12 -0.04 0.93 0.37 1a02N1 LEU 445 HD23 0.07 -0.01 -0.40 -0.04 0.89 0.50 1a02N1 HIS 446 H 0.00 0.52 0.14 -0.55 8.41 8.53 1a02N1 HIS 446 HA 0.05 0.21 0.65 -0.75 4.63 4.80 1a02N1 HIS 446 HB2 0.05 0.18 0.24 -0.04 3.26 3.70 1a02N1 HIS 446 HB3 0.05 -0.07 -0.00 -0.04 3.20 3.13 1a02N1 HIS 446 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.93 1a02N1 HIS 446 HE1 0.00 -0.04 -0.11 -0.04 7.75 7.57 1a02N1 GLY 447 H 0.24 0.41 0.10 -0.55 8.43 8.63 1a02N1 GLY 447 HA2 0.15 0.22 0.83 -0.51 4.01 4.69 1a02N1 GLY 447 HA3 0.16 0.01 0.41 -0.51 4.01 4.08 1a02N1 TYR 448 H 0.25 0.36 -0.40 -0.55 8.29 7.95 1a02N1 TYR 448 HA 0.19 0.15 0.72 -0.75 4.56 4.86 1a02N1 TYR 448 HB2 -0.06 -0.06 -0.13 -0.04 3.06 2.76 1a02N1 TYR 448 HB3 0.00 0.09 0.05 -0.04 2.98 3.09 1a02N1 TYR 448 HD2 -0.12 0.01 -0.05 -0.04 7.15 6.95 1a02N1 TYR 448 HE2 -0.06 0.13 -0.01 -0.04 6.85 6.86 1a02N1 MET 449 H 0.05 0.27 -0.11 -0.55 8.47 8.13 1a02N1 MET 449 HA -0.07 0.11 0.48 -0.75 4.52 4.28 1a02N1 MET 449 HB2 -0.03 -0.03 0.21 -0.04 2.15 2.26 1a02N1 MET 449 HB3 -0.04 0.00 0.07 -0.04 2.03 2.03 1a02N1 MET 449 HG2 0.04 0.06 -0.00 -0.04 2.63 2.69 1a02N1 MET 449 HG3 0.01 -0.01 0.02 -0.04 2.56 2.53 1a02N1 MET 449 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1a02N1 GLU 450 H -0.30 0.55 0.37 -0.55 8.60 8.67 1a02N1 GLU 450 HA -0.21 0.07 0.42 -0.75 4.29 3.82 1a02N1 GLU 450 HB2 -1.71 0.05 -0.16 -0.04 2.09 0.23 1a02N1 GLU 450 HB3 -0.33 -0.19 0.11 -0.04 1.99 1.54 1a02N1 GLU 450 HG2 -0.50 0.10 -0.48 -0.04 2.34 1.42 1a02N1 GLU 450 HG3 -0.39 0.00 -0.10 -0.04 2.34 1.80 1a02N1 ASN 451 H -0.09 0.15 -0.00 -0.55 8.53 8.05 1a02N1 ASN 451 HA 0.00 0.16 0.74 -0.75 4.76 4.91 1a02N1 ASN 451 HB2 -0.03 -0.04 -0.15 -0.04 2.88 2.62 1a02N1 ASN 451 HB3 -0.01 -0.00 0.22 -0.04 2.79 2.96 1a02N1 ASN 451 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1a02N1 ASN 451 HD22 -0.03 0.14 -0.05 -0.04 7.74 7.76 1a02N1 LYS 452 H 0.14 0.28 0.03 -0.55 8.42 8.32 1a02N1 LYS 452 HA 0.05 0.20 0.78 -0.75 4.32 4.59 1a02N1 LYS 452 HB2 0.18 0.00 0.01 -0.04 1.87 2.02 1a02N1 LYS 452 HB3 0.07 0.08 0.06 -0.04 1.79 1.96 1a02N1 LYS 452 HG2 0.03 -0.28 -0.22 -0.04 1.46 0.95 1a02N1 LYS 452 HG3 0.06 0.05 -0.06 -0.04 1.46 1.48 1a02N1 LYS 452 HD2 0.03 0.01 -0.01 -0.04 1.69 1.69 1a02N1 LYS 452 HD3 0.03 0.27 -0.03 -0.04 1.68 1.91 1a02N1 LYS 452 HE2 -0.00 -0.14 -0.12 -0.04 2.99 2.69 1a02N1 LYS 452 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1a02N1 PRO 453 HA 0.03 0.19 0.82 -0.51 4.44 4.97 1a02N1 PRO 453 HB2 0.00 0.07 0.02 -0.04 2.28 2.32 1a02N1 PRO 453 HB3 0.02 -0.09 0.11 -0.04 2.02 2.02 1a02N1 PRO 453 HG2 0.01 0.05 0.17 -0.04 2.03 2.22 1a02N1 PRO 453 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1a02N1 PRO 453 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1a02N1 PRO 453 HD3 0.03 0.11 0.10 -0.04 3.65 3.85 1a02N1 LEU 454 H -0.07 0.36 0.28 -0.55 8.37 8.39 1a02N1 LEU 454 HA -0.08 0.15 0.55 -0.75 4.35 4.21 1a02N1 LEU 454 HB2 -0.24 0.07 0.14 -0.04 1.64 1.56 1a02N1 LEU 454 HB3 -0.17 -0.02 0.01 -0.04 1.64 1.42 1a02N1 LEU 454 HG -0.43 -0.05 -0.04 -0.04 1.64 1.08 1a02N1 LEU 454 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 1a02N1 LEU 454 HD23 -0.44 0.02 -0.07 -0.04 0.89 0.36 1a02N1 GLY 455 H -0.08 0.22 0.10 -0.55 8.43 8.12 1a02N1 GLY 455 HA2 -0.04 0.13 0.70 -0.51 4.01 4.29 1a02N1 GLY 455 HA3 -0.03 0.02 0.20 -0.51 4.01 3.68 1a02N1 LEU 456 H -0.04 0.83 0.19 -0.55 8.37 8.80 1a02N1 LEU 456 HA -0.05 0.23 0.85 -0.75 4.35 4.63 1a02N1 LEU 456 HB2 -0.07 -0.05 -0.04 -0.04 1.64 1.44 1a02N1 LEU 456 HB3 -0.02 0.00 0.08 -0.04 1.64 1.66 1a02N1 LEU 456 HG 0.07 0.12 -0.12 -0.04 1.64 1.67 1a02N1 LEU 456 HD13 -0.05 0.04 -0.13 -0.04 0.93 0.74 1a02N1 LEU 456 HD23 -0.25 -0.02 -0.16 -0.04 0.89 0.41 1a02N1 GLN 457 H 0.01 0.53 0.36 -0.55 8.47 8.83 1a02N1 GLN 457 HA 0.06 0.28 0.93 -0.75 4.36 4.88 1a02N1 GLN 457 HB2 0.04 -0.05 0.08 -0.04 2.15 2.17 1a02N1 GLN 457 HB3 0.14 0.04 -0.09 -0.04 2.02 2.06 1a02N1 GLN 457 HG2 0.03 -0.00 -0.13 -0.04 2.40 2.25 1a02N1 GLN 457 HG3 -0.01 -0.01 -0.17 -0.04 2.39 2.15 1a02N1 GLN 457 HE21 0.01 0.01 -0.09 -0.04 6.97 6.85 1a02N1 GLN 457 HE22 0.00 -0.02 -0.12 -0.04 7.69 7.51 1a02N1 ILE 458 H 0.12 0.43 0.36 -0.55 8.25 8.62 1a02N1 ILE 458 HA 0.01 0.40 1.09 -0.75 4.18 4.92 1a02N1 ILE 458 HB 0.09 -0.15 0.09 -0.04 1.89 1.89 1a02N1 ILE 458 HG12 0.46 0.04 -0.24 -0.04 1.49 1.71 1a02N1 ILE 458 HG13 0.16 0.07 -0.62 -0.04 1.21 0.77 1a02N1 ILE 458 HG23 -0.04 -0.00 -0.04 -0.04 0.93 0.81 1a02N1 ILE 458 HD13 0.14 -0.03 -0.17 -0.04 0.88 0.78 1a02N1 PHE 459 H -0.43 0.64 0.39 -0.55 8.34 8.39 1a02N1 PHE 459 HA -0.01 0.09 0.56 -0.75 4.62 4.50 1a02N1 PHE 459 HB2 -0.00 0.05 0.16 -0.04 3.15 3.32 1a02N1 PHE 459 HB3 -0.00 0.04 0.07 -0.04 3.06 3.13 1a02N1 PHE 459 HD2 0.00 -0.02 -0.32 -0.04 7.28 6.91 1a02N1 PHE 459 HE2 0.03 -0.06 -0.30 -0.04 7.38 7.02 1a02N1 PHE 459 HZ 0.04 0.03 -0.20 -0.04 7.32 7.14 1a02N1 ILE 460 H 0.13 0.17 0.18 -0.55 8.25 8.18 1a02N1 ILE 460 HA -0.16 0.18 1.04 -0.75 4.18 4.48 1a02N1 ILE 460 HB 0.08 0.02 -0.06 -0.04 1.89 1.88 1a02N1 ILE 460 HG12 -0.00 -0.13 -0.21 -0.04 1.49 1.11 1a02N1 ILE 460 HG13 -0.00 0.06 -0.40 -0.04 1.21 0.83 1a02N1 ILE 460 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 1a02N1 ILE 460 HD13 -0.12 0.03 -0.10 -0.04 0.88 0.64 1a02N1 GLY 461 H -0.16 0.78 0.39 -0.55 8.43 8.90 1a02N1 GLY 461 HA2 0.18 0.02 1.08 -0.51 4.01 4.78 1a02N1 GLY 461 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1a02N1 THR 462 H 0.09 0.61 0.27 -0.55 8.28 8.70 1a02N1 THR 462 HA 0.30 0.06 0.38 -0.75 4.39 4.37 1a02N1 THR 462 HB -0.01 -0.09 0.12 -0.04 4.32 4.30 1a02N1 THR 462 HG23 -0.20 0.05 -0.08 -0.04 1.22 0.95 1a02N1 ALA 463 H 0.06 0.17 -0.01 -0.55 8.40 8.07 1a02N1 ALA 463 HA 0.01 0.18 0.37 -0.75 4.34 4.15 1a02N1 ALA 463 HB3 0.00 0.01 -0.22 -0.04 1.41 1.16 1a02N1 ASP 464 H -0.00 0.11 0.08 -0.55 8.40 8.05 1a02N1 ASP 464 HA -0.01 0.05 0.34 -0.75 4.63 4.26 1a02N1 ASP 464 HB2 0.02 0.24 -0.22 -0.04 2.71 2.71 1a02N1 ASP 464 HB3 0.01 -0.16 0.20 -0.04 2.70 2.70 1a02N1 GLU 465 H 0.00 0.09 0.10 -0.55 8.60 8.26 1a02N1 GLU 465 HA 0.04 0.17 0.55 -0.75 4.29 4.29 1a02N1 GLU 465 HB2 0.01 -0.05 0.21 -0.04 2.09 2.23 1a02N1 GLU 465 HB3 0.04 0.01 0.18 -0.04 1.99 2.18 1a02N1 GLU 465 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1a02N1 GLU 465 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 1a02N1 ARG 466 H 0.02 0.51 -0.19 -0.55 8.46 8.25 1a02N1 ARG 466 HA 0.02 0.13 0.75 -0.75 4.34 4.48 1a02N1 ARG 466 HB2 0.01 0.09 -0.19 -0.04 1.90 1.77 1a02N1 ARG 466 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 1a02N1 ARG 466 HG2 0.01 -0.05 -0.75 -0.04 1.67 0.84 1a02N1 ARG 466 HG3 0.01 0.42 -0.21 -0.04 1.67 1.85 1a02N1 ARG 466 HD2 0.01 -0.08 -0.09 -0.04 3.22 3.02 1a02N1 ARG 466 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1a02N1 ILE 467 H 0.01 0.12 0.09 -0.55 8.25 7.92 1a02N1 ILE 467 HA 0.01 0.05 0.64 -0.75 4.18 4.13 1a02N1 ILE 467 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 1a02N1 ILE 467 HG12 0.01 -0.04 0.01 -0.04 1.49 1.42 1a02N1 ILE 467 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1a02N1 ILE 467 HG23 0.01 0.06 -0.05 -0.04 0.93 0.90 1a02N1 ILE 467 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1a02N1 LEU 468 H 0.02 0.08 0.05 -0.55 8.37 7.98 1a02N1 LEU 468 HA 0.03 -0.01 0.22 -0.75 4.35 3.84 1a02N1 LEU 468 HB2 0.03 -0.00 0.06 -0.04 1.64 1.68 1a02N1 LEU 468 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 1a02N1 LEU 468 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 1a02N1 LEU 468 HD13 0.13 0.01 -0.27 -0.04 0.93 0.77 1a02N1 LEU 468 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.71 1a02N1 LYS 469 H 0.07 0.12 0.18 -0.55 8.42 8.23 1a02N1 LYS 469 HA 0.11 0.21 0.39 -0.75 4.32 4.27 1a02N1 LYS 469 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1a02N1 LYS 469 HB3 0.03 0.22 -0.14 -0.04 1.79 1.85 1a02N1 LYS 469 HG2 0.00 0.04 -0.15 -0.04 1.46 1.31 1a02N1 LYS 469 HG3 -0.01 -0.05 -0.32 -0.04 1.46 1.04 1a02N1 LYS 469 HD2 -0.02 0.05 -0.06 -0.04 1.69 1.62 1a02N1 LYS 469 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1a02N1 LYS 469 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1a02N1 LYS 469 HE3 -0.07 -0.05 -0.06 -0.04 2.99 2.76 1a02N1 PRO 470 HA 0.30 0.09 0.56 -0.51 4.44 4.88 1a02N1 PRO 470 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1a02N1 PRO 470 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1a02N1 PRO 470 HG2 -0.10 0.02 -0.08 -0.04 2.03 1.83 1a02N1 PRO 470 HG3 -0.22 0.13 -0.09 -0.04 2.03 1.81 1a02N1 PRO 470 HD2 0.02 0.04 0.09 -0.04 3.68 3.79 1a02N1 PRO 470 HD3 0.06 0.22 0.02 -0.04 3.65 3.90 1a02N1 HIS 471 H 0.25 0.40 0.38 -0.55 8.41 8.90 1a02N1 HIS 471 HA 0.06 0.01 0.46 -0.75 4.63 4.41 1a02N1 HIS 471 HB2 0.12 0.09 -0.15 -0.04 3.26 3.27 1a02N1 HIS 471 HB3 0.17 -0.08 -0.05 -0.04 3.20 3.20 1a02N1 HIS 471 HD2 0.25 -0.88 0.16 -0.04 6.97 6.45 1a02N1 HIS 471 HE1 0.20 0.08 -0.05 -0.04 7.75 7.94 1a02N1 ALA 472 H -0.15 0.05 0.20 -0.55 8.40 7.95 1a02N1 ALA 472 HA -0.13 0.30 0.80 -0.75 4.34 4.56 1a02N1 ALA 472 HB3 -0.51 0.01 0.04 -0.04 1.41 0.90 1a02N1 PHE 473 H 0.39 0.00 0.05 -0.55 8.34 8.23 1a02N1 PHE 473 HA -0.10 0.16 0.79 -0.75 4.62 4.72 1a02N1 PHE 473 HB2 -0.14 0.10 0.04 -0.04 3.15 3.11 1a02N1 PHE 473 HB3 -0.32 -0.01 0.10 -0.04 3.06 2.79 1a02N1 PHE 473 HD2 0.17 0.04 -0.04 -0.04 7.28 7.41 1a02N1 PHE 473 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.22 1a02N1 PHE 473 HZ 0.01 0.15 -0.55 -0.04 7.32 6.89 1a02N1 TYR 474 H 0.18 0.08 -0.19 -0.55 8.29 7.81 1a02N1 TYR 474 HA -0.07 0.28 1.03 -0.75 4.56 5.05 1a02N1 TYR 474 HB2 -0.21 -0.04 -0.07 -0.04 3.06 2.69 1a02N1 TYR 474 HB3 -0.12 0.04 0.00 -0.04 2.98 2.86 1a02N1 TYR 474 HD2 -0.69 0.02 -0.14 -0.04 7.15 6.30 1a02N1 TYR 474 HE2 -0.16 0.09 -0.02 -0.04 6.85 6.73 1a02N1 GLN 475 H 0.08 0.57 0.31 -0.55 8.47 8.89 1a02N1 GLN 475 HA 0.08 0.16 0.84 -0.75 4.36 4.69 1a02N1 GLN 475 HB2 0.03 -0.07 -0.07 -0.04 2.15 1.99 1a02N1 GLN 475 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1a02N1 GLN 475 HG2 0.01 -0.01 -0.69 -0.04 2.40 1.67 1a02N1 GLN 475 HG3 0.01 -0.05 -0.16 -0.04 2.39 2.15 1a02N1 GLN 475 HE21 0.04 -0.04 0.21 -0.04 6.97 7.15 1a02N1 GLN 475 HE22 0.06 0.66 0.20 -0.04 7.69 8.58 1a02N1 VAL 476 H 0.07 0.16 0.17 -0.55 8.24 8.10 1a02N1 VAL 476 HA 0.04 0.22 0.64 -0.75 4.13 4.28 1a02N1 VAL 476 HB 0.07 -0.00 -0.35 -0.04 2.12 1.79 1a02N1 VAL 476 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1a02N1 VAL 476 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.89 1a02N1 HIS 477 H 0.15 0.71 0.22 -0.55 8.41 8.94 1a02N1 HIS 477 HA 0.07 0.16 0.73 -0.75 4.63 4.83 1a02N1 HIS 477 HB2 0.08 0.02 -0.36 -0.04 3.26 2.96 1a02N1 HIS 477 HB3 0.14 -0.15 -0.26 -0.04 3.20 2.89 1a02N1 HIS 477 HD2 0.10 -0.09 -0.39 -0.04 6.97 6.54 1a02N1 HIS 477 HE1 0.08 0.02 -0.05 -0.04 7.75 7.76 1a02N1 ARG 478 H -0.26 0.17 -0.01 -0.55 8.46 7.80 1a02N1 ARG 478 HA -0.09 0.29 0.59 -0.75 4.34 4.37 1a02N1 ILE 479 H -0.03 0.60 0.00 -0.55 8.25 8.27 1a02N1 ILE 479 HA 0.08 -0.04 0.40 -0.75 4.18 3.86 1a02N1 THR 480 H -0.06 0.12 0.16 -0.55 8.28 7.95 1a02N1 THR 480 HA -0.25 0.06 0.29 -0.75 4.39 3.74 1a02N1 GLY 481 H -0.04 -0.08 -0.98 -0.55 8.43 6.78 1a02N1 GLY 481 HA2 -0.03 0.02 0.27 -0.51 4.01 3.77 1a02N1 GLY 481 HA3 -0.04 0.13 0.56 -0.51 4.01 4.15 1a02N1 LYS 482 H -0.02 0.05 -0.04 -0.55 8.42 7.86 1a02N1 LYS 482 HA -0.00 0.24 0.76 -0.75 4.32 4.56 1a02N1 LYS 482 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.79 1a02N1 LYS 482 HB3 -0.00 -0.13 0.17 -0.04 1.79 1.78 1a02N1 LYS 482 HG2 0.02 0.05 -0.01 -0.04 1.46 1.49 1a02N1 LYS 482 HG3 0.02 0.06 -0.09 -0.04 1.46 1.41 1a02N1 LYS 482 HD2 0.01 -0.21 -0.29 -0.04 1.69 1.16 1a02N1 LYS 482 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 1a02N1 LYS 482 HE2 0.13 0.07 -0.01 -0.04 2.99 3.13 1a02N1 LYS 482 HE3 0.08 -0.04 -0.07 -0.04 2.99 2.92 1a02N1 THR 483 H -0.01 0.15 0.09 -0.55 8.28 7.97 1a02N1 THR 483 HA -0.01 0.09 0.30 -0.75 4.39 4.02 1a02N1 VAL 484 H -0.02 -0.01 -0.62 -0.55 8.24 7.04 1a02N1 VAL 484 HA -0.01 0.22 0.73 -0.75 4.13 4.31 1a02N1 THR 485 H -0.02 0.29 -0.09 -0.55 8.28 7.92 1a02N1 THR 485 HA -0.04 -0.11 0.54 -0.75 4.39 4.02 1a02N1 THR 486 H -0.06 0.10 0.22 -0.55 8.28 7.99 1a02N1 THR 486 HA -0.03 0.09 0.42 -0.75 4.39 4.12 1a02N1 THR 486 HB -0.07 -0.06 0.12 -0.04 4.32 4.28 1a02N1 THR 486 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.09 1a02N1 THR 487 H -0.03 0.01 -0.01 -0.55 8.28 7.71 1a02N1 THR 487 HA 0.00 0.20 1.00 -0.75 4.39 4.84 1a02N1 THR 487 HB 0.01 -0.17 0.11 -0.04 4.32 4.23 1a02N1 THR 487 HG23 0.01 0.09 0.05 -0.04 1.22 1.33 1a02N1 SER 488 H 0.03 0.10 0.20 -0.55 8.46 8.24 1a02N1 SER 488 HA 0.12 0.12 0.65 -0.75 4.49 4.63 1a02N1 SER 488 HB2 0.03 -0.03 0.10 -0.04 3.95 4.01 1a02N1 SER 488 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 1a02N1 TYR 489 H 0.34 0.18 0.22 -0.55 8.29 8.48 1a02N1 TYR 489 HA -0.00 0.45 1.06 -0.75 4.56 5.31 1a02N1 TYR 489 HB2 -0.00 -0.02 -0.01 -0.04 3.06 2.98 1a02N1 TYR 489 HB3 -0.01 0.02 -0.27 -0.04 2.98 2.68 1a02N1 TYR 489 HD2 -0.02 -0.04 -0.03 -0.04 7.15 7.02 1a02N1 TYR 489 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1a02N1 GLU 490 H -0.05 0.28 0.39 -0.55 8.60 8.67 1a02N1 GLU 490 HA -0.40 0.12 0.83 -0.75 4.29 4.08 1a02N1 GLU 490 HB2 -0.12 0.05 -0.05 -0.04 2.09 1.94 1a02N1 GLU 490 HB3 -0.07 -0.08 0.17 -0.04 1.99 1.96 1a02N1 GLU 490 HG2 -0.11 0.00 -0.09 -0.04 2.34 2.10 1a02N1 GLU 490 HG3 -0.12 0.01 0.04 -0.04 2.34 2.23 1a02N1 LYS 491 H -0.21 0.19 0.14 -0.55 8.42 7.98 1a02N1 LYS 491 HA 0.01 0.31 1.18 -0.75 4.32 5.06 1a02N1 LYS 491 HB2 0.12 -0.02 -0.07 -0.04 1.87 1.85 1a02N1 LYS 491 HB3 -0.01 -0.02 0.18 -0.04 1.79 1.90 1a02N1 LYS 491 HG2 0.03 -0.00 -0.16 -0.04 1.46 1.29 1a02N1 LYS 491 HG3 0.06 0.04 -0.01 -0.04 1.46 1.51 1a02N1 LYS 491 HD2 0.09 -0.06 -0.01 -0.04 1.69 1.67 1a02N1 LYS 491 HD3 0.11 -0.00 0.00 -0.04 1.68 1.75 1a02N1 LYS 491 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1a02N1 LYS 491 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1a02N1 ILE 492 H -0.01 0.66 0.34 -0.55 8.25 8.69 1a02N1 ILE 492 HA -0.03 0.16 0.99 -0.75 4.18 4.54 1a02N1 ILE 492 HB -0.04 0.14 0.03 -0.04 1.89 1.97 1a02N1 ILE 492 HG12 -0.04 -0.09 -0.19 -0.04 1.49 1.13 1a02N1 ILE 492 HG13 -0.02 0.26 0.07 -0.04 1.21 1.48 1a02N1 ILE 492 HG23 -0.05 -0.02 0.05 -0.04 0.93 0.87 1a02N1 ILE 492 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.73 1a02N1 VAL 493 H -0.04 0.15 0.16 -0.55 8.24 7.96 1a02N1 VAL 493 HA -0.03 0.29 0.69 -0.75 4.13 4.33 1a02N1 VAL 493 HB -0.03 -0.49 0.16 -0.04 2.12 1.72 1a02N1 VAL 493 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.73 1a02N1 VAL 493 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1a02N1 GLY 494 H -0.04 -0.27 0.18 -0.55 8.43 7.74 1a02N1 GLY 494 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 1a02N1 GLY 494 HA3 -0.10 0.23 0.60 -0.51 4.01 4.23 1a02N1 ASN 495 H -0.04 -0.13 0.17 -0.55 8.53 7.98 1a02N1 ASN 495 HA -0.03 0.00 0.34 -0.75 4.76 4.32 1a02N1 ASN 495 HB2 -0.04 -0.02 -0.16 -0.04 2.88 2.62 1a02N1 ASN 495 HB3 -0.05 0.18 0.25 -0.04 2.79 3.14 1a02N1 ASN 495 HD21 -0.03 0.01 0.06 -0.04 7.03 7.03 1a02N1 ASN 495 HD22 -0.03 -0.08 0.07 -0.04 7.74 7.67 1a02N1 THR 496 H -0.04 0.04 -0.56 -0.55 8.28 7.17 1a02N1 THR 496 HA 0.01 0.09 0.69 -0.75 4.39 4.42 1a02N1 THR 496 HB 0.03 0.06 0.03 -0.04 4.32 4.40 1a02N1 THR 496 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 1a02N1 LYS 497 H 0.03 0.10 0.15 -0.55 8.42 8.14 1a02N1 LYS 497 HA 0.02 0.26 0.61 -0.75 4.32 4.45 1a02N1 LYS 497 HB2 0.05 -0.09 0.22 -0.04 1.87 2.01 1a02N1 LYS 497 HB3 0.06 0.01 -0.01 -0.04 1.79 1.81 1a02N1 LYS 497 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 1a02N1 LYS 497 HG3 0.03 -0.09 0.01 -0.04 1.46 1.36 1a02N1 LYS 497 HD2 0.05 0.09 0.03 -0.04 1.69 1.82 1a02N1 LYS 497 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 1a02N1 LYS 497 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.91 1a02N1 LYS 497 HE3 0.05 -0.08 0.03 -0.04 2.99 2.95 1a02N1 VAL 498 H 0.03 0.63 0.37 -0.55 8.24 8.72 1a02N1 VAL 498 HA 0.13 0.37 1.05 -0.75 4.13 4.92 1a02N1 VAL 498 HB 0.00 -0.14 0.07 -0.04 2.12 2.01 1a02N1 VAL 498 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 1a02N1 VAL 498 HG23 -0.05 0.05 -0.24 -0.04 0.95 0.68 1a02N1 LEU 499 H 0.10 0.84 0.40 -0.55 8.37 9.17 1a02N1 LEU 499 HA 0.07 0.33 1.03 -0.75 4.35 5.03 1a02N1 LEU 499 HB2 0.09 -0.00 0.11 -0.04 1.64 1.79 1a02N1 LEU 499 HB3 0.10 0.01 -0.12 -0.04 1.64 1.59 1a02N1 LEU 499 HG 0.10 -0.06 -0.17 -0.04 1.64 1.46 1a02N1 LEU 499 HD13 0.09 0.04 -0.17 -0.04 0.93 0.85 1a02N1 LEU 499 HD23 0.23 0.01 0.01 -0.04 0.89 1.10 1a02N1 GLU 500 H 0.02 0.37 0.38 -0.55 8.60 8.82 1a02N1 GLU 500 HA 0.02 0.36 0.87 -0.75 4.29 4.78 1a02N1 GLU 500 HB2 -0.01 0.00 -0.06 -0.04 2.09 1.98 1a02N1 GLU 500 HB3 -0.03 -0.10 0.15 -0.04 1.99 1.96 1a02N1 GLU 500 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.13 1a02N1 GLU 500 HG3 -0.02 0.00 -0.24 -0.04 2.34 2.05 1a02N1 ILE 501 H 0.02 0.79 0.29 -0.55 8.25 8.80 1a02N1 ILE 501 HA 0.02 0.25 0.83 -0.75 4.18 4.52 1a02N1 ILE 501 HB 0.02 0.02 0.09 -0.04 1.89 1.99 1a02N1 ILE 501 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 1a02N1 ILE 501 HG13 -0.01 -0.09 -0.00 -0.04 1.21 1.06 1a02N1 ILE 501 HG23 0.07 0.02 -0.22 -0.04 0.93 0.75 1a02N1 ILE 501 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 1a02N1 PRO 502 HA -0.03 0.19 0.50 -0.51 4.44 4.60 1a02N1 PRO 502 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.14 1a02N1 PRO 502 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1a02N1 PRO 502 HG2 -0.00 0.01 0.12 -0.04 2.03 2.11 1a02N1 PRO 502 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 1a02N1 PRO 502 HD2 0.01 0.22 0.23 -0.04 3.68 4.10 1a02N1 PRO 502 HD3 -0.00 0.13 0.05 -0.04 3.65 3.78 1a02N1 LEU 503 H -0.04 0.61 -0.06 -0.55 8.37 8.34 1a02N1 LEU 503 HA -0.05 0.26 0.65 -0.75 4.35 4.45 1a02N1 LEU 503 HB2 -0.10 -0.11 -0.20 -0.04 1.64 1.19 1a02N1 LEU 503 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 1a02N1 LEU 503 HG -0.09 0.01 -0.27 -0.04 1.64 1.26 1a02N1 LEU 503 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1a02N1 LEU 503 HD23 -0.08 0.07 -0.40 -0.04 0.89 0.43 1a02N1 GLU 504 H -0.02 0.30 -0.08 -0.55 8.60 8.26 1a02N1 GLU 504 HA 0.01 0.17 0.60 -0.75 4.29 4.32 1a02N1 GLU 504 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 1a02N1 GLU 504 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 1a02N1 GLU 504 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 1a02N1 GLU 504 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1a02N1 PRO 505 HA 0.08 0.12 0.38 -0.51 4.44 4.52 1a02N1 PRO 505 HB2 0.04 0.10 0.06 -0.04 2.28 2.43 1a02N1 PRO 505 HB3 0.11 0.09 0.02 -0.04 2.02 2.20 1a02N1 PRO 505 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 1a02N1 PRO 505 HG3 0.05 0.07 -0.22 -0.04 2.03 1.89 1a02N1 PRO 505 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 1a02N1 PRO 505 HD3 0.06 0.26 0.06 -0.04 3.65 3.99 1a02N1 LYS 506 H 0.02 0.08 -0.23 -0.55 8.42 7.74 1a02N1 LYS 506 HA 0.01 0.12 0.37 -0.75 4.32 4.07 1a02N1 LYS 506 HB2 0.01 -0.02 0.01 -0.04 1.87 1.82 1a02N1 LYS 506 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1a02N1 LYS 506 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1a02N1 LYS 506 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1a02N1 LYS 506 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 1a02N1 LYS 506 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1a02N1 LYS 506 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1a02N1 LYS 506 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1a02N1 ASN 507 H 0.01 0.03 -0.33 -0.55 8.53 7.70 1a02N1 ASN 507 HA 0.01 0.15 0.55 -0.75 4.76 4.71 1a02N1 ASN 507 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 1a02N1 ASN 507 HB3 -0.01 0.04 0.17 -0.04 2.79 2.95 1a02N1 ASN 507 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1a02N1 ASN 507 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1a02N1 ASN 508 H 0.02 0.30 -0.81 -0.55 8.53 7.50 1a02N1 ASN 508 HA 0.04 0.08 0.26 -0.75 4.76 4.38 1a02N1 ASN 508 HB2 0.02 -0.05 -0.30 -0.04 2.88 2.51 1a02N1 ASN 508 HB3 0.03 0.12 0.20 -0.04 2.79 3.10 1a02N1 ASN 508 HD21 0.07 -0.01 0.02 -0.04 7.03 7.06 1a02N1 ASN 508 HD22 0.06 0.06 0.03 -0.04 7.74 7.85 1a02N1 MET 509 H 0.03 0.29 -0.10 -0.55 8.47 8.15 1a02N1 MET 509 HA 0.00 -0.06 -0.11 -0.75 4.52 3.59 1a02N1 MET 509 HB2 0.07 0.15 -0.23 -0.04 2.15 2.10 1a02N1 MET 509 HB3 -0.01 -0.12 0.18 -0.04 2.03 2.04 1a02N1 MET 509 HG2 0.18 -0.01 -0.09 -0.04 2.63 2.68 1a02N1 MET 509 HG3 0.24 -0.03 -0.04 -0.04 2.56 2.69 1a02N1 MET 509 HE3 -0.20 -0.03 0.10 -0.04 2.10 1.94 1a02N1 ARG 510 H -0.01 0.18 -0.58 -0.55 8.46 7.50 1a02N1 ARG 510 HA -0.06 0.17 0.92 -0.75 4.34 4.62 1a02N1 ARG 510 HB2 -0.00 0.26 0.01 -0.04 1.90 2.13 1a02N1 ARG 510 HB3 -0.02 -0.11 -0.12 -0.04 1.80 1.51 1a02N1 ARG 510 HG2 -0.03 -0.08 -0.03 -0.04 1.67 1.48 1a02N1 ARG 510 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 1a02N1 ARG 510 HD2 0.03 0.09 -0.03 -0.04 3.22 3.26 1a02N1 ARG 510 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.08 1a02N1 ALA 511 H -0.08 0.54 0.29 -0.55 8.40 8.60 1a02N1 ALA 511 HA -0.05 0.06 0.76 -0.75 4.34 4.36 1a02N1 ALA 511 HB3 -0.10 0.03 -0.12 -0.04 1.41 1.18 1a02N1 THR 512 H -0.04 0.18 0.13 -0.55 8.28 8.00 1a02N1 THR 512 HA -0.03 0.20 0.82 -0.75 4.39 4.62 1a02N1 THR 512 HB -0.04 -0.06 0.10 -0.04 4.32 4.29 1a02N1 THR 512 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 1a02N1 ILE 513 H -0.00 0.91 0.26 -0.55 8.25 8.87 1a02N1 ILE 513 HA 0.02 0.03 0.80 -0.75 4.18 4.28 1a02N1 ILE 513 HB 0.07 0.06 0.16 -0.04 1.89 2.14 1a02N1 ILE 513 HG12 -0.11 0.17 -0.11 -0.04 1.49 1.40 1a02N1 ILE 513 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.95 1a02N1 ILE 513 HG23 0.12 -0.03 -0.03 -0.04 0.93 0.94 1a02N1 ILE 513 HD13 -0.17 -0.01 -0.31 -0.04 0.88 0.35 1a02N1 ASP 514 H 0.04 0.06 0.24 -0.55 8.40 8.19 1a02N1 ASP 514 HA 0.39 0.30 0.70 -0.75 4.63 5.27 1a02N1 ASP 514 HB2 -0.27 -0.00 0.17 -0.04 2.71 2.56 1a02N1 ASP 514 HB3 -0.33 0.10 -0.16 -0.04 2.70 2.27 1a02N1 CYS 515 H 0.05 -0.00 0.22 -0.55 8.50 8.22 1a02N1 CYS 515 HA -0.02 0.31 0.82 -0.75 4.58 4.94 1a02N1 CYS 515 HB2 0.00 -0.02 0.06 -0.04 2.97 2.96 1a02N1 CYS 515 HB3 -0.01 0.20 0.03 -0.04 2.97 3.15 1a02N1 ALA 516 H 0.07 0.07 -0.14 -0.55 8.40 7.85 1a02N1 ALA 516 HA 0.05 0.32 1.09 -0.75 4.34 5.04 1a02N1 ALA 516 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1a02N1 GLY 517 H 0.11 0.71 0.35 -0.55 8.43 9.06 1a02N1 GLY 517 HA2 0.01 0.21 0.88 -0.51 4.01 4.60 1a02N1 GLY 517 HA3 0.23 0.02 0.17 -0.51 4.01 3.92 1a02N1 ILE 518 H 0.25 0.29 0.11 -0.55 8.25 8.35 1a02N1 ILE 518 HA 0.03 0.30 1.22 -0.75 4.18 4.98 1a02N1 ILE 518 HB 0.15 0.01 0.07 -0.04 1.89 2.08 1a02N1 ILE 518 HG12 -0.11 0.05 -0.33 -0.04 1.49 1.06 1a02N1 ILE 518 HG13 -0.29 -0.09 -0.27 -0.04 1.21 0.52 1a02N1 ILE 518 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1a02N1 ILE 518 HD13 -0.14 0.03 -0.15 -0.04 0.88 0.58 1a02N1 LEU 519 H -0.01 0.67 0.24 -0.55 8.37 8.71 1a02N1 LEU 519 HA -0.65 0.19 0.84 -0.75 4.35 3.98 1a02N1 LEU 519 HB2 -0.18 -0.05 -0.10 -0.04 1.64 1.28 1a02N1 LEU 519 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 1a02N1 LEU 519 HG -0.13 0.01 -0.50 -0.04 1.64 0.98 1a02N1 LEU 519 HD13 -0.15 0.03 -0.09 -0.04 0.93 0.68 1a02N1 LEU 519 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.72 1a02N1 LYS 520 H -0.38 0.63 0.29 -0.55 8.42 8.40 1a02N1 LYS 520 HA -0.39 0.25 1.05 -0.75 4.32 4.49 1a02N1 LYS 520 HB2 -0.20 0.02 -0.05 -0.04 1.87 1.60 1a02N1 LYS 520 HB3 -0.81 -0.05 -0.06 -0.04 1.79 0.83 1a02N1 LYS 520 HG2 -0.60 -0.13 -0.09 -0.04 1.46 0.60 1a02N1 LYS 520 HG3 -0.54 0.16 -0.30 -0.04 1.46 0.75 1a02N1 LYS 520 HD2 -0.96 0.21 0.09 -0.04 1.69 0.98 1a02N1 LYS 520 HD3 -0.97 -0.01 -0.01 -0.04 1.68 0.65 1a02N1 LYS 520 HE2 -0.34 0.03 -0.02 -0.04 2.99 2.61 1a02N1 LYS 520 HE3 -0.09 -0.09 -0.03 -0.04 2.99 2.73 1a02N1 LEU 521 H -0.28 0.90 0.30 -0.55 8.37 8.75 1a02N1 LEU 521 HA -0.08 0.03 0.74 -0.75 4.35 4.29 1a02N1 LEU 521 HB2 -0.02 0.07 0.07 -0.04 1.64 1.71 1a02N1 LEU 521 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 1a02N1 LEU 521 HG -0.08 -0.01 -0.31 -0.04 1.64 1.20 1a02N1 LEU 521 HD13 -0.04 0.04 -0.15 -0.04 0.93 0.75 1a02N1 LEU 521 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1a02N1 ARG 522 H 0.03 0.13 0.14 -0.55 8.46 8.22 1a02N1 ARG 522 HA 0.09 0.09 0.65 -0.75 4.34 4.42 1a02N1 ARG 522 HB2 0.05 -0.01 0.11 -0.04 1.90 2.01 1a02N1 ARG 522 HB3 0.06 -0.03 0.04 -0.04 1.80 1.83 1a02N1 ARG 522 HG2 0.17 0.04 0.03 -0.04 1.67 1.87 1a02N1 ARG 522 HG3 0.09 0.01 0.10 -0.04 1.67 1.84 1a02N1 ARG 522 HD2 0.05 0.02 0.02 -0.04 3.22 3.26 1a02N1 ARG 522 HD3 0.05 0.00 0.01 -0.04 3.22 3.25 1a02N1 ASN 523 H 0.03 0.19 0.19 -0.55 8.53 8.39 1a02N1 ASN 523 HA 0.13 0.13 0.37 -0.75 4.76 4.64 1a02N1 ASN 523 HB2 -0.02 -0.04 0.20 -0.04 2.88 2.99 1a02N1 ASN 523 HB3 -0.05 -0.02 0.09 -0.04 2.79 2.76 1a02N1 ASN 523 HD21 -0.14 0.08 -0.13 -0.04 7.03 6.81 1a02N1 ASN 523 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 1a02N1 ALA 524 H 0.03 0.10 -0.07 -0.55 8.40 7.92 1a02N1 ALA 524 HA 0.04 0.08 0.24 -0.75 4.34 3.94 1a02N1 ALA 524 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1a02N1 ASP 525 H 0.06 0.29 -0.74 -0.55 8.40 7.47 1a02N1 ASP 525 HA 0.03 0.12 0.67 -0.75 4.63 4.70 1a02N1 ASP 525 HB2 0.04 0.17 0.13 -0.04 2.71 3.02 1a02N1 ASP 525 HB3 0.02 0.03 -0.00 -0.04 2.70 2.71 1a02N1 ILE 526 H 0.11 0.34 0.11 -0.55 8.25 8.26 1a02N1 ILE 526 HA -0.00 0.12 0.58 -0.75 4.18 4.12 1a02N1 ILE 526 HB 0.35 -0.07 0.15 -0.04 1.89 2.27 1a02N1 ILE 526 HG12 0.12 0.06 -0.02 -0.04 1.49 1.61 1a02N1 ILE 526 HG13 0.04 0.04 -0.09 -0.04 1.21 1.15 1a02N1 ILE 526 HG23 -0.41 -0.00 -0.16 -0.04 0.93 0.32 1a02N1 ILE 526 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.76 1a02N1 GLU 527 H 0.17 0.37 0.08 -0.55 8.60 8.67 1a02N1 GLU 527 HA 0.09 0.11 0.28 -0.75 4.29 4.02 1a02N1 GLU 527 HB2 0.08 -0.05 -0.07 -0.04 2.09 2.00 1a02N1 GLU 527 HB3 0.06 0.04 -0.04 -0.04 1.99 2.02 1a02N1 GLU 527 HG2 0.15 0.27 0.06 -0.04 2.34 2.78 1a02N1 GLU 527 HG3 0.28 -0.06 0.05 -0.04 2.34 2.58 1a02N1 LEU 528 H 0.05 0.03 -0.94 -0.55 8.37 6.96 1a02N1 LEU 528 HA 0.02 -0.03 0.35 -0.75 4.35 3.94 1a02N1 LEU 528 HB2 0.03 0.22 0.11 -0.04 1.64 1.96 1a02N1 LEU 528 HB3 0.02 0.15 0.03 -0.04 1.64 1.80 1a02N1 LEU 528 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 1a02N1 LEU 528 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1a02N1 LEU 528 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1a02N1 ARG 529 H 0.01 0.37 -0.17 -0.55 8.46 8.12 1a02N1 ARG 529 HA 0.00 -0.04 0.54 -0.75 4.34 4.09 1a02N1 ARG 529 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 1a02N1 ARG 529 HB3 -0.01 -0.05 0.13 -0.04 1.80 1.83 1a02N1 ARG 529 HG2 -0.02 0.51 0.28 -0.04 1.67 2.40 1a02N1 ARG 529 HG3 -0.03 -0.09 -0.03 -0.04 1.67 1.47 1a02N1 ARG 529 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 1a02N1 ARG 529 HD3 -0.02 -0.03 0.08 -0.04 3.22 3.20 1a02N1 LYS 530 H -0.00 0.05 0.21 -0.55 8.42 8.13 1a02N1 LYS 530 HA 0.00 0.08 0.48 -0.75 4.32 4.13 1a02N1 LYS 530 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 1a02N1 LYS 530 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.86 1a02N1 LYS 530 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1a02N1 LYS 530 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 1a02N1 LYS 530 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1a02N1 LYS 530 HD3 0.00 0.02 0.05 -0.04 1.68 1.72 1a02N1 LYS 530 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1a02N1 LYS 530 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1a02N1 GLY 531 H 0.00 0.19 0.13 -0.55 8.43 8.21 1a02N1 GLY 531 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 1a02N1 GLY 531 HA3 -0.01 0.19 0.82 -0.51 4.01 4.50 1a02N1 GLU 532 H -0.01 0.41 -0.13 -0.55 8.60 8.34 1a02N1 GLU 532 HA -0.01 -0.00 0.57 -0.75 4.29 4.09 1a02N1 GLU 532 HB2 -0.00 0.38 0.11 -0.04 2.09 2.53 1a02N1 GLU 532 HB3 0.02 -0.02 -0.09 -0.04 1.99 1.86 1a02N1 GLU 532 HG2 -0.07 0.03 -0.08 -0.04 2.34 2.18 1a02N1 GLU 532 HG3 -0.10 -0.01 -0.12 -0.04 2.34 2.07 1a02N1 THR 533 H 0.01 0.05 0.24 -0.55 8.28 8.04 1a02N1 THR 533 HA 0.03 0.21 0.85 -0.75 4.39 4.73 1a02N1 THR 533 HB 0.02 -0.02 0.10 -0.04 4.32 4.37 1a02N1 THR 533 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 1a02N1 ASP 534 H 0.05 -0.06 0.10 -0.55 8.40 7.95 1a02N1 ASP 534 HA 0.08 0.14 0.71 -0.75 4.63 4.80 1a02N1 ASP 534 HB2 0.09 -0.05 0.09 -0.04 2.71 2.80 1a02N1 ASP 534 HB3 0.31 0.10 -0.05 -0.04 2.70 3.01 1a02N1 ILE 535 H 0.08 0.18 0.16 -0.55 8.25 8.12 1a02N1 ILE 535 HA 0.07 0.19 0.90 -0.75 4.18 4.59 1a02N1 ILE 535 HB -0.04 -0.17 0.07 -0.04 1.89 1.71 1a02N1 ILE 535 HG12 0.02 -0.00 0.11 -0.04 1.49 1.58 1a02N1 ILE 535 HG13 -0.02 0.07 -0.08 -0.04 1.21 1.14 1a02N1 ILE 535 HG23 0.02 0.04 -0.08 -0.04 0.93 0.87 1a02N1 ILE 535 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 1a02N1 GLY 536 H -0.23 0.08 0.13 -0.55 8.43 7.87 1a02N1 GLY 536 HA2 -1.34 0.24 0.68 -0.51 4.01 3.08 1a02N1 GLY 536 HA3 -0.81 -0.05 0.33 -0.51 4.01 2.98 1a02N1 ARG 537 H -0.15 0.00 0.02 -0.55 8.46 7.78 1a02N1 ARG 537 HA -0.08 -0.04 0.33 -0.75 4.34 3.79 1a02N1 ARG 537 HB2 -0.05 -0.04 0.14 -0.04 1.90 1.91 1a02N1 ARG 537 HB3 -0.05 0.06 0.11 -0.04 1.80 1.88 1a02N1 ARG 537 HG2 -0.03 0.06 -0.07 -0.04 1.67 1.60 1a02N1 ARG 537 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1a02N1 ARG 537 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.16 1a02N1 ARG 537 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 1a02N1 LYS 538 H -0.05 0.05 0.17 -0.55 8.42 8.04 1a02N1 LYS 538 HA -0.00 -0.07 0.35 -0.75 4.32 3.84 1a02N1 LYS 538 HB2 -0.02 0.27 -0.03 -0.04 1.87 2.05 1a02N1 LYS 538 HB3 -0.01 0.00 0.19 -0.04 1.79 1.94 1a02N1 LYS 538 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1a02N1 LYS 538 HG3 -0.02 -0.11 -0.31 -0.04 1.46 0.98 1a02N1 LYS 538 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1a02N1 LYS 538 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.62 1a02N1 LYS 538 HE2 -0.02 0.08 0.06 -0.04 2.99 3.07 1a02N1 LYS 538 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1a02N1 ASN 539 H -0.07 0.80 -0.39 -0.55 8.53 8.32 1a02N1 ASN 539 HA 0.07 0.07 0.66 -0.75 4.76 4.81 1a02N1 ASN 539 HB2 0.02 0.04 0.01 -0.04 2.88 2.92 1a02N1 ASN 539 HB3 -0.10 0.04 0.22 -0.04 2.79 2.92 1a02N1 ASN 539 HD21 0.17 -0.02 -0.02 -0.04 7.03 7.13 1a02N1 ASN 539 HD22 0.14 -0.01 0.03 -0.04 7.74 7.86 1a02N1 THR 540 H 0.07 0.34 -0.25 -0.55 8.28 7.89 1a02N1 THR 540 HA 0.30 0.34 1.06 -0.75 4.39 5.33 1a02N1 THR 540 HB 0.12 -0.08 -0.02 -0.04 4.32 4.29 1a02N1 THR 540 HG23 0.10 -0.02 -0.20 -0.04 1.22 1.07 1a02N1 ARG 541 H 0.08 0.07 -0.02 -0.55 8.46 8.04 1a02N1 ARG 541 HA -0.09 0.22 0.93 -0.75 4.34 4.65 1a02N1 ARG 541 HB2 0.02 -0.07 0.03 -0.04 1.90 1.84 1a02N1 ARG 541 HB3 -0.03 0.05 -0.03 -0.04 1.80 1.75 1a02N1 ARG 541 HG2 -0.04 0.08 -0.12 -0.04 1.67 1.55 1a02N1 ARG 541 HG3 -0.02 -0.08 -0.10 -0.04 1.67 1.43 1a02N1 ARG 541 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 1a02N1 ARG 541 HD3 -0.00 0.05 -0.00 -0.04 3.22 3.22 1a02N1 VAL 542 H -0.11 0.40 0.32 -0.55 8.24 8.30 1a02N1 VAL 542 HA -0.00 0.18 0.68 -0.75 4.13 4.24 1a02N1 VAL 542 HB -0.32 0.03 -0.09 -0.04 2.12 1.70 1a02N1 VAL 542 HG13 -0.18 -0.01 -0.20 -0.04 0.97 0.54 1a02N1 VAL 542 HG23 -0.61 0.01 -0.32 -0.04 0.95 -0.01 1a02N1 ARG 543 H -0.07 0.82 0.29 -0.55 8.46 8.95 1a02N1 ARG 543 HA -0.11 0.17 0.52 -0.75 4.34 4.17 1a02N1 ARG 543 HB2 -0.05 0.50 0.00 -0.04 1.90 2.31 1a02N1 ARG 543 HB3 -0.12 -0.09 -0.05 -0.04 1.80 1.50 1a02N1 ARG 543 HG2 -0.06 0.29 -0.29 -0.04 1.67 1.57 1a02N1 ARG 543 HG3 -0.04 -0.13 -0.16 -0.04 1.67 1.30 1a02N1 ARG 543 HD2 -0.04 -0.07 -0.05 -0.04 3.22 3.02 1a02N1 ARG 543 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 1a02N1 LEU 544 H -0.18 0.19 0.11 -0.55 8.37 7.95 1a02N1 LEU 544 HA -0.36 0.12 0.82 -0.75 4.35 4.17 1a02N1 LEU 544 HB2 -0.23 -0.06 0.19 -0.04 1.64 1.50 1a02N1 LEU 544 HB3 -0.52 0.03 0.02 -0.04 1.64 1.14 1a02N1 LEU 544 HG -0.15 -0.00 -0.05 -0.04 1.64 1.40 1a02N1 LEU 544 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1a02N1 LEU 544 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.66 1a02N1 VAL 545 H -0.72 0.58 0.33 -0.55 8.24 7.88 1a02N1 VAL 545 HA -0.54 0.32 1.16 -0.75 4.13 4.31 1a02N1 VAL 545 HB -1.83 -0.02 0.02 -0.04 2.12 0.25 1a02N1 VAL 545 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.61 1a02N1 VAL 545 HG23 -0.31 -0.00 -0.21 -0.04 0.95 0.39 1a02N1 PHE 546 H -0.25 0.65 0.32 -0.55 8.34 8.50 1a02N1 PHE 546 HA -0.07 0.45 1.18 -0.75 4.62 5.42 1a02N1 PHE 546 HB2 -0.05 -0.11 -0.09 -0.04 3.15 2.86 1a02N1 PHE 546 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.97 1a02N1 PHE 546 HD2 -0.06 0.06 -0.15 -0.04 7.28 7.09 1a02N1 PHE 546 HE2 -0.06 -0.02 -0.15 -0.04 7.38 7.11 1a02N1 PHE 546 HZ -0.06 -0.00 -0.12 -0.04 7.32 7.10 1a02N1 ARG 547 H 0.13 0.49 0.33 -0.55 8.46 8.85 1a02N1 ARG 547 HA 0.06 0.29 1.12 -0.75 4.34 5.05 1a02N1 ARG 547 HB2 0.12 -0.04 -0.05 -0.04 1.90 1.89 1a02N1 ARG 547 HB3 -0.11 -0.01 -0.10 -0.04 1.80 1.54 1a02N1 ARG 547 HG2 0.15 0.16 0.03 -0.04 1.67 1.96 1a02N1 ARG 547 HG3 0.26 -0.04 -0.35 -0.04 1.67 1.49 1a02N1 ARG 547 HD2 0.29 -0.00 -0.16 -0.04 3.22 3.30 1a02N1 ARG 547 HD3 0.30 -0.05 -0.12 -0.04 3.22 3.31 1a02N1 VAL 548 H -0.07 0.53 0.37 -0.55 8.24 8.52 1a02N1 VAL 548 HA -0.20 0.28 0.88 -0.75 4.13 4.34 1a02N1 VAL 548 HB -0.14 -0.02 -0.07 -0.04 2.12 1.86 1a02N1 VAL 548 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.70 1a02N1 VAL 548 HG23 -0.05 -0.04 -0.08 -0.04 0.95 0.74 1a02N1 HIS 549 H -0.09 0.25 0.04 -0.55 8.41 8.07 1a02N1 HIS 549 HA 0.03 0.16 0.78 -0.75 4.63 4.84 1a02N1 HIS 549 HB2 0.01 0.00 0.14 -0.04 3.26 3.38 1a02N1 HIS 549 HB3 0.04 0.02 -0.00 -0.04 3.20 3.21 1a02N1 HIS 549 HD2 0.04 0.00 -0.09 -0.04 6.97 6.88 1a02N1 HIS 549 HE1 0.25 0.04 -0.10 -0.04 7.75 7.90 1a02N1 ILE 550 H 0.02 0.57 0.07 -0.55 8.25 8.37 1a02N1 ILE 550 HA -0.13 0.14 0.62 -0.75 4.18 4.05 1a02N1 ILE 550 HB -0.11 -0.03 0.16 -0.04 1.89 1.87 1a02N1 ILE 550 HG12 -0.46 0.04 -0.07 -0.04 1.49 0.96 1a02N1 ILE 550 HG13 -0.21 -0.06 -0.08 -0.04 1.21 0.82 1a02N1 ILE 550 HG23 -0.47 0.01 -0.16 -0.04 0.93 0.27 1a02N1 ILE 550 HD13 -0.77 -0.02 -0.12 -0.04 0.88 -0.08 1a02N1 PRO 551 HA 0.06 0.21 0.63 -0.51 4.44 4.82 1a02N1 PRO 551 HB2 0.06 -0.02 0.01 -0.04 2.28 2.29 1a02N1 PRO 551 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 1a02N1 PRO 551 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1a02N1 PRO 551 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 1a02N1 PRO 551 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1a02N1 PRO 551 HD3 -0.04 0.24 0.43 -0.04 3.65 4.24 1a02N1 GLU 552 H 0.07 0.58 0.18 -0.55 8.60 8.88 1a02N1 GLU 552 HA 0.11 0.28 0.95 -0.75 4.29 4.89 1a02N1 GLU 552 HB2 0.08 -0.03 -0.01 -0.04 2.09 2.08 1a02N1 GLU 552 HB3 0.08 -0.26 0.13 -0.04 1.99 1.90 1a02N1 GLU 552 HG2 0.21 0.11 -0.11 -0.04 2.34 2.50 1a02N1 GLU 552 HG3 0.16 0.07 -0.29 -0.04 2.34 2.23 1a02N1 SER 553 H 0.06 0.16 0.16 -0.55 8.46 8.30 1a02N1 SER 553 HA 0.03 0.17 0.51 -0.75 4.49 4.44 1a02N1 SER 553 HB2 0.02 0.04 0.03 -0.04 3.95 4.01 1a02N1 SER 553 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 1a02N1 SER 554 H 0.04 0.02 -0.04 -0.55 8.46 7.93 1a02N1 SER 554 HA 0.02 0.17 0.37 -0.75 4.49 4.29 1a02N1 SER 554 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 1a02N1 SER 554 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 1a02N1 GLY 555 H 0.03 0.29 -0.85 -0.55 8.43 7.36 1a02N1 GLY 555 HA2 0.03 0.08 0.26 -0.51 4.01 3.87 1a02N1 GLY 555 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 1a02N1 ARG 556 H 0.04 -0.16 -0.50 -0.55 8.46 7.29 1a02N1 ARG 556 HA 0.03 0.18 0.41 -0.75 4.34 4.20 1a02N1 ARG 556 HB2 0.05 -0.14 -0.05 -0.04 1.90 1.73 1a02N1 ARG 556 HB3 0.05 0.01 -0.08 -0.04 1.80 1.74 1a02N1 ARG 556 HG2 0.03 0.09 -0.15 -0.04 1.67 1.59 1a02N1 ARG 556 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.60 1a02N1 ARG 556 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1a02N1 ARG 556 HD3 0.03 -0.04 0.02 -0.04 3.22 3.18 1a02N1 ILE 557 H 0.04 0.18 0.00 -0.55 8.25 7.92 1a02N1 ILE 557 HA 0.06 0.34 0.74 -0.75 4.18 4.58 1a02N1 ILE 557 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1a02N1 ILE 557 HG12 0.03 0.03 -0.46 -0.04 1.49 1.06 1a02N1 ILE 557 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 1a02N1 ILE 557 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 1a02N1 ILE 557 HD13 0.04 0.01 -0.17 -0.04 0.88 0.72 1a02N1 VAL 558 H 0.12 0.53 0.09 -0.55 8.24 8.43 1a02N1 VAL 558 HA 0.10 0.09 0.75 -0.75 4.13 4.32 1a02N1 VAL 558 HB 0.35 0.06 0.14 -0.04 2.12 2.62 1a02N1 VAL 558 HG13 0.27 -0.02 -0.12 -0.04 0.97 1.05 1a02N1 VAL 558 HG23 0.13 -0.00 -0.01 -0.04 0.95 1.03 1a02N1 SER 559 H 0.09 0.19 0.23 -0.55 8.46 8.43 1a02N1 SER 559 HA 0.22 0.26 1.08 -0.75 4.49 5.29 1a02N1 SER 559 HB2 0.09 -0.03 0.16 -0.04 3.95 4.13 1a02N1 SER 559 HB3 0.26 0.08 0.03 -0.04 3.93 4.26 1a02N1 LEU 560 H 0.09 0.55 0.40 -0.55 8.37 8.86 1a02N1 LEU 560 HA 0.07 0.42 1.16 -0.75 4.35 5.24 1a02N1 LEU 560 HB2 0.03 0.01 0.01 -0.04 1.64 1.66 1a02N1 LEU 560 HB3 0.06 -0.09 0.22 -0.04 1.64 1.79 1a02N1 LEU 560 HG 0.13 0.03 -0.02 -0.04 1.64 1.74 1a02N1 LEU 560 HD13 0.09 -0.02 -0.25 -0.04 0.93 0.71 1a02N1 LEU 560 HD23 0.12 -0.05 -0.05 -0.04 0.89 0.87 1a02N1 GLN 561 H 0.06 0.27 -0.05 -0.55 8.47 8.20 1a02N1 GLN 561 HA 0.08 0.40 0.92 -0.75 4.36 5.01 1a02N1 GLN 561 HB2 0.12 0.06 -0.31 -0.04 2.15 1.98 1a02N1 GLN 561 HB3 0.07 -0.08 -0.27 -0.04 2.02 1.70 1a02N1 GLN 561 HG2 0.06 -0.06 -0.31 -0.04 2.40 2.05 1a02N1 GLN 561 HG3 0.10 0.07 -0.07 -0.04 2.39 2.45 1a02N1 GLN 561 HE21 0.11 0.14 -0.15 -0.04 6.97 7.04 1a02N1 GLN 561 HE22 0.07 -0.06 -0.14 -0.04 7.69 7.52 1a02N1 THR 562 H 0.07 0.61 0.31 -0.55 8.28 8.71 1a02N1 THR 562 HA 0.04 0.13 0.73 -0.75 4.39 4.54 1a02N1 THR 562 HB 0.09 0.05 -0.09 -0.04 4.32 4.33 1a02N1 THR 562 HG23 0.05 -0.04 -0.31 -0.04 1.22 0.88 1a02N1 ALA 563 H 0.01 0.22 0.18 -0.55 8.40 8.26 1a02N1 ALA 563 HA -0.17 0.33 1.17 -0.75 4.34 4.92 1a02N1 ALA 563 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1a02N1 SER 564 H -0.15 0.61 0.33 -0.55 8.46 8.71 1a02N1 SER 564 HA 0.04 0.00 0.56 -0.75 4.49 4.34 1a02N1 SER 564 HB2 0.00 -0.01 0.22 -0.04 3.95 4.12 1a02N1 SER 564 HB3 0.03 -0.03 0.19 -0.04 3.93 4.08 1a02N1 ASN 565 H -0.01 0.03 0.17 -0.55 8.53 8.17 1a02N1 ASN 565 HA -0.02 0.09 0.50 -0.75 4.76 4.57 1a02N1 ASN 565 HB2 -0.03 -0.00 0.07 -0.04 2.88 2.88 1a02N1 ASN 565 HB3 -0.03 0.09 0.16 -0.04 2.79 2.97 1a02N1 ASN 565 HD21 0.00 -0.02 0.07 -0.04 7.03 7.05 1a02N1 ASN 565 HD22 -0.01 0.04 0.06 -0.04 7.74 7.80 1a02N1 PRO 566 HA -0.06 0.48 0.75 -0.51 4.44 5.10 1a02N1 PRO 566 HB2 -0.05 -0.06 0.02 -0.04 2.28 2.15 1a02N1 PRO 566 HB3 -0.03 -0.09 0.14 -0.04 2.02 2.00 1a02N1 PRO 566 HG2 -0.05 0.05 0.14 -0.04 2.03 2.12 1a02N1 PRO 566 HG3 -0.04 -0.00 0.12 -0.04 2.03 2.07 1a02N1 PRO 566 HD2 -0.03 0.07 0.27 -0.04 3.68 3.95 1a02N1 PRO 566 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 1a02N1 ILE 567 H -0.10 0.56 0.33 -0.55 8.25 8.49 1a02N1 ILE 567 HA -0.12 0.28 0.76 -0.75 4.18 4.34 1a02N1 ILE 567 HB -0.13 -0.14 -0.09 -0.04 1.89 1.49 1a02N1 ILE 567 HG12 -0.10 0.02 -0.21 -0.04 1.49 1.15 1a02N1 ILE 567 HG13 -0.11 -0.09 -0.17 -0.04 1.21 0.80 1a02N1 ILE 567 HG23 -0.03 0.03 -0.40 -0.04 0.93 0.49 1a02N1 ILE 567 HD13 -0.07 0.12 -0.43 -0.04 0.88 0.45 1a02N1 GLU 568 H -0.17 0.81 0.21 -0.55 8.60 8.90 1a02N1 GLU 568 HA -0.06 0.03 0.70 -0.75 4.29 4.21 1a02N1 GLU 568 HB2 -0.06 0.06 0.05 -0.04 2.09 2.10 1a02N1 GLU 568 HB3 0.01 0.09 0.28 -0.04 1.99 2.32 1a02N1 GLU 568 HG2 0.21 0.11 -0.20 -0.04 2.34 2.42 1a02N1 GLU 568 HG3 0.14 -0.15 -0.28 -0.04 2.34 2.01 1a02N1 CYS 569 H -0.11 0.66 0.27 -0.55 8.50 8.77 1a02N1 CYS 569 HA -0.00 0.20 0.61 -0.75 4.58 4.64 1a02N1 CYS 569 HB2 -0.48 0.17 0.09 -0.04 2.97 2.71 1a02N1 CYS 569 HB3 -0.09 -0.15 0.21 -0.04 2.97 2.90 1a02N1 SER 570 H 0.06 0.19 -0.31 -0.55 8.46 7.85 1a02N1 SER 570 HA 0.09 0.22 0.99 -0.75 4.49 5.04 1a02N1 SER 570 HB2 0.09 0.11 -0.00 -0.04 3.95 4.10 1a02N1 SER 570 HB3 0.06 0.04 0.02 -0.04 3.93 4.02 1a02N1 GLN 571 H 0.07 0.20 0.13 -0.55 8.47 8.32 1a02N1 GLN 571 HA 0.01 0.15 0.33 -0.75 4.36 4.10 1a02N1 GLN 571 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 1a02N1 GLN 571 HB3 0.03 -0.12 0.19 -0.04 2.02 2.07 1a02N1 GLN 571 HG2 -0.01 0.02 -0.15 -0.04 2.40 2.22 1a02N1 GLN 571 HG3 -0.01 0.06 0.02 -0.04 2.39 2.41 1a02N1 GLN 571 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 1a02N1 GLN 571 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.58 1a02N1 ARG 572 H 0.04 0.08 0.01 -0.55 8.46 8.04 1a02N1 ARG 572 HA 0.07 0.14 0.35 -0.75 4.34 4.15 1a02N1 ARG 572 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1a02N1 ARG 572 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 1a02N1 ARG 572 HG2 0.04 0.00 -0.20 -0.04 1.67 1.47 1a02N1 ARG 572 HG3 0.06 0.04 0.02 -0.04 1.67 1.75 1a02N1 ARG 572 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1a02N1 ARG 572 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1a02N1 SER 573 H 0.05 0.04 -0.18 -0.55 8.46 7.82 1a02N1 SER 573 HA 0.03 0.01 0.36 -0.75 4.49 4.13 1a02N1 SER 573 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 1a02N1 SER 573 HB3 0.04 0.11 0.04 -0.04 3.93 4.08 1a02N1 ALA 574 H 0.05 0.31 -0.56 -0.55 8.40 7.66 1a02N1 ALA 574 HA 0.10 0.05 0.37 -0.75 4.34 4.10 1a02N1 ALA 574 HB3 -0.10 0.06 0.08 -0.04 1.41 1.41 1a02N1 HIS 575 H 0.09 0.32 -0.26 -0.55 8.41 8.01 1a02N1 HIS 575 HA -0.07 0.09 0.66 -0.75 4.63 4.55 1a02N1 HIS 575 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.19 1a02N1 HIS 575 HB3 -0.03 0.05 0.20 -0.04 3.20 3.38 1a02N1 HIS 575 HD2 -0.01 -0.06 -0.05 -0.04 6.97 6.80 1a02N1 HIS 575 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 1a02N1 GLU 576 H 0.00 0.38 0.08 -0.55 8.60 8.52 1a02N1 GLU 576 HA -0.19 0.11 0.60 -0.75 4.29 4.06 1a02N1 GLU 576 HB2 -0.01 -0.08 0.01 -0.04 2.09 1.97 1a02N1 GLU 576 HB3 -0.04 -0.05 -0.07 -0.04 1.99 1.79 1a02N1 GLU 576 HG2 0.02 0.20 -0.02 -0.04 2.34 2.51 1a02N1 GLU 576 HG3 0.01 -0.11 -0.11 -0.04 2.34 2.09 1a02N1 LEU 577 H 0.01 0.28 0.12 -0.55 8.37 8.24 1a02N1 LEU 577 HA 0.02 0.04 0.56 -0.75 4.35 4.21 1a02N1 LEU 577 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 1a02N1 LEU 577 HB3 0.03 0.11 -0.05 -0.04 1.64 1.68 1a02N1 LEU 577 HG 0.02 -0.16 0.15 -0.04 1.64 1.61 1a02N1 LEU 577 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 1a02N1 LEU 577 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1a02N1 PRO 578 HA 0.16 0.33 0.51 -0.51 4.44 4.93 1a02N1 PRO 578 HB2 0.39 -0.11 -0.13 -0.04 2.28 2.39 1a02N1 PRO 578 HB3 0.26 0.11 -0.01 -0.04 2.02 2.33 1a02N1 PRO 578 HG2 0.10 -0.05 -0.12 -0.04 2.03 1.92 1a02N1 PRO 578 HG3 0.08 -0.05 -0.24 -0.04 2.03 1.77 1a02N1 PRO 578 HD2 0.04 -0.06 -0.20 -0.04 3.68 3.42 1a02N1 PRO 578 HD3 0.05 0.17 0.12 -0.04 3.65 3.96 1a02N1 MET 579 H 0.20 0.44 0.20 -0.55 8.47 8.76 1a02N1 MET 579 HA 0.11 0.03 0.71 -0.75 4.52 4.61 1a02N1 MET 579 HB2 0.03 0.13 -0.18 -0.04 2.15 2.09 1a02N1 MET 579 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.93 1a02N1 MET 579 HG2 -0.06 -0.09 -0.25 -0.04 2.63 2.19 1a02N1 MET 579 HG3 -0.03 0.06 -0.04 -0.04 2.56 2.51 1a02N1 MET 579 HE3 -0.15 0.02 -0.00 -0.04 2.10 1.93 1a02N1 VAL 580 H 0.11 0.18 0.14 -0.55 8.24 8.11 1a02N1 VAL 580 HA 0.30 0.10 0.84 -0.75 4.13 4.62 1a02N1 VAL 580 HB 0.06 0.05 0.04 -0.04 2.12 2.23 1a02N1 VAL 580 HG13 0.17 -0.04 -0.07 -0.04 0.97 0.99 1a02N1 VAL 580 HG23 0.17 -0.01 -0.08 -0.04 0.95 0.99 1a02N1 GLU 581 H 0.07 0.80 0.60 -0.55 8.60 9.52 1a02N1 GLU 581 HA 0.00 0.17 0.94 -0.75 4.29 4.65 1a02N1 GLU 581 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 1a02N1 GLU 581 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.04 1a02N1 GLU 581 HG2 -0.06 0.04 -0.10 -0.04 2.34 2.19 1a02N1 GLU 581 HG3 -0.05 -0.08 -0.15 -0.04 2.34 2.01 1a02N1 ARG 582 H 0.07 0.21 0.40 -0.55 8.46 8.59 1a02N1 ARG 582 HA 0.05 0.17 0.82 -0.75 4.34 4.62 1a02N1 ARG 582 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 1a02N1 ARG 582 HB3 0.04 0.03 -0.11 -0.04 1.80 1.72 1a02N1 ARG 582 HG2 0.03 0.02 0.12 -0.04 1.67 1.79 1a02N1 ARG 582 HG3 0.02 0.16 -0.13 -0.04 1.67 1.68 1a02N1 ARG 582 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.10 1a02N1 ARG 582 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1a02N1 GLN 583 H 0.07 0.28 0.18 -0.55 8.47 8.46 1a02N1 GLN 583 HA 0.10 0.14 0.96 -0.75 4.36 4.81 1a02N1 GLN 583 HB2 0.13 -0.01 -0.01 -0.04 2.15 2.21 1a02N1 GLN 583 HB3 0.17 0.09 -0.23 -0.04 2.02 2.02 1a02N1 GLN 583 HG2 0.41 -0.03 -0.04 -0.04 2.40 2.70 1a02N1 GLN 583 HG3 0.21 -0.06 -0.20 -0.04 2.39 2.30 1a02N1 GLN 583 HE21 0.30 0.10 0.14 -0.04 6.97 7.46 1a02N1 GLN 583 HE22 0.35 0.38 0.08 -0.04 7.69 8.47 1a02N1 ASP 584 H 0.05 0.14 0.20 -0.55 8.40 8.25 1a02N1 ASP 584 HA 0.04 0.08 0.47 -0.75 4.63 4.47 1a02N1 ASP 584 HB2 0.01 -0.22 0.43 -0.04 2.71 2.89 1a02N1 ASP 584 HB3 0.05 -0.04 0.34 -0.04 2.70 3.00 1a02N1 THR 585 H 0.12 0.08 0.10 -0.55 8.28 8.04 1a02N1 THR 585 HA 0.09 0.21 0.87 -0.75 4.39 4.80 1a02N1 THR 585 HB 0.14 -0.01 0.07 -0.04 4.32 4.49 1a02N1 THR 585 HG23 0.08 0.01 -0.03 -0.04 1.22 1.24 1a02N1 ASP 586 H 0.05 0.15 0.16 -0.55 8.40 8.22 1a02N1 ASP 586 HA 0.17 0.27 0.82 -0.75 4.63 5.13 1a02N1 ASP 586 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 1a02N1 ASP 586 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1a02N1 SER 587 H -0.07 0.12 0.01 -0.55 8.46 7.98 1a02N1 SER 587 HA -1.29 0.12 0.71 -0.75 4.49 3.27 1a02N1 SER 587 HB2 -0.24 0.11 -0.27 -0.04 3.95 3.51 1a02N1 SER 587 HB3 -0.06 -0.10 -0.13 -0.04 3.93 3.60 1a02N1 CYS 588 H -0.25 0.61 0.37 -0.55 8.50 8.68 1a02N1 CYS 588 HA 0.09 0.03 0.35 -0.75 4.58 4.30 1a02N1 CYS 588 HB2 0.15 -0.04 0.20 -0.04 2.97 3.24 1a02N1 CYS 588 HB3 0.24 0.20 -0.09 -0.04 2.97 3.28 1a02N1 LEU 589 H 0.15 0.14 0.18 -0.55 8.37 8.29 1a02N1 LEU 589 HA 0.15 0.00 1.07 -0.75 4.35 4.82 1a02N1 LEU 589 HB2 0.08 -0.01 0.10 -0.04 1.64 1.76 1a02N1 LEU 589 HB3 0.11 0.10 0.03 -0.04 1.64 1.84 1a02N1 LEU 589 HG 0.12 -0.04 0.11 -0.04 1.64 1.79 1a02N1 LEU 589 HD13 0.24 -0.02 0.00 -0.04 0.93 1.11 1a02N1 LEU 589 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 1a02N1 VAL 590 H 0.02 0.58 0.17 -0.55 8.24 8.46 1a02N1 VAL 590 HA -0.02 0.00 0.26 -0.75 4.13 3.61 1a02N1 VAL 590 HB -0.21 -0.00 -0.01 -0.04 2.12 1.86 1a02N1 VAL 590 HG13 -0.15 0.03 -0.11 -0.04 0.97 0.70 1a02N1 VAL 590 HG23 -0.41 0.07 0.01 -0.04 0.95 0.58 1a02N1 TYR 591 H 0.05 0.01 -0.52 -0.55 8.29 7.28 1a02N1 TYR 591 HA 0.02 0.06 0.48 -0.75 4.56 4.37 1a02N1 TYR 591 HB2 0.06 -0.02 0.05 -0.04 3.06 3.11 1a02N1 TYR 591 HB3 0.04 0.05 -0.02 -0.04 2.98 3.00 1a02N1 TYR 591 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 1a02N1 TYR 591 HE2 0.01 -0.00 0.00 -0.04 6.85 6.81 1a02N1 GLY 592 H 0.27 0.45 -0.08 -0.55 8.43 8.53 1a02N1 GLY 592 HA2 0.23 -0.04 0.12 -0.51 4.01 3.81 1a02N1 GLY 592 HA3 0.18 0.18 0.05 -0.51 4.01 3.91 1a02N1 GLY 593 H 0.04 0.88 0.12 -0.55 8.43 8.92 1a02N1 GLY 593 HA2 0.02 -0.00 0.35 -0.51 4.01 3.86 1a02N1 GLY 593 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 1a02N1 GLN 594 H 0.07 0.28 -0.62 -0.55 8.47 7.66 1a02N1 GLN 594 HA 0.04 0.02 0.39 -0.75 4.36 4.06 1a02N1 GLN 594 HB2 0.08 0.03 0.07 -0.04 2.15 2.28 1a02N1 GLN 594 HB3 0.08 -0.05 -0.08 -0.04 2.02 1.93 1a02N1 GLN 594 HG2 0.06 0.11 -0.04 -0.04 2.40 2.49 1a02N1 GLN 594 HG3 0.06 -0.02 0.07 -0.04 2.39 2.46 1a02N1 GLN 594 HE21 0.07 -0.00 0.03 -0.04 6.97 7.03 1a02N1 GLN 594 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 1a02N1 GLN 595 H 0.04 0.10 0.18 -0.55 8.47 8.24 1a02N1 GLN 595 HA 0.02 0.27 1.04 -0.75 4.36 4.92 1a02N1 GLN 595 HB2 0.05 0.02 0.05 -0.04 2.15 2.23 1a02N1 GLN 595 HB3 0.07 -0.08 0.16 -0.04 2.02 2.12 1a02N1 GLN 595 HG2 0.11 0.13 -0.30 -0.04 2.40 2.30 1a02N1 GLN 595 HG3 0.12 -0.01 -0.20 -0.04 2.39 2.26 1a02N1 GLN 595 HE21 0.21 -0.02 -0.06 -0.04 6.97 7.06 1a02N1 GLN 595 HE22 0.13 -0.03 -0.18 -0.04 7.69 7.57 1a02N1 MET 596 H -0.02 0.62 0.24 -0.55 8.47 8.76 1a02N1 MET 596 HA 0.02 0.06 0.81 -0.75 4.52 4.65 1a02N1 MET 596 HB2 -0.07 0.03 -0.06 -0.04 2.15 2.01 1a02N1 MET 596 HB3 -0.15 -0.04 0.02 -0.04 2.03 1.83 1a02N1 MET 596 HG2 -0.03 -0.04 -0.11 -0.04 2.63 2.41 1a02N1 MET 596 HG3 0.07 -0.13 0.10 -0.04 2.56 2.56 1a02N1 MET 596 HE3 -0.76 -0.02 -0.16 -0.04 2.10 1.12 1a02N1 ILE 597 H -0.01 0.10 0.23 -0.55 8.25 8.02 1a02N1 ILE 597 HA -0.26 0.30 1.06 -0.75 4.18 4.54 1a02N1 ILE 597 HB -0.03 -0.06 0.19 -0.04 1.89 1.95 1a02N1 ILE 597 HG12 -0.29 0.04 -0.02 -0.04 1.49 1.18 1a02N1 ILE 597 HG13 0.06 -0.02 -0.16 -0.04 1.21 1.05 1a02N1 ILE 597 HG23 -0.19 0.01 -0.18 -0.04 0.93 0.53 1a02N1 ILE 597 HD13 0.16 0.00 -0.02 -0.04 0.88 0.98 1a02N1 LEU 598 H -0.19 0.77 0.40 -0.55 8.37 8.81 1a02N1 LEU 598 HA 0.04 0.33 0.99 -0.75 4.35 4.95 1a02N1 LEU 598 HB2 -0.11 0.01 0.14 -0.04 1.64 1.63 1a02N1 LEU 598 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.55 1a02N1 LEU 598 HG 0.12 0.00 -0.05 -0.04 1.64 1.68 1a02N1 LEU 598 HD13 0.08 0.03 -0.08 -0.04 0.93 0.93 1a02N1 LEU 598 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.54 1a02N1 THR 599 H 0.11 0.55 0.35 -0.55 8.28 8.74 1a02N1 THR 599 HA 0.07 0.28 1.09 -0.75 4.39 5.07 1a02N1 THR 599 HB 0.03 -0.10 0.18 -0.04 4.32 4.39 1a02N1 THR 599 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.19 1a02N1 GLY 600 H -0.18 0.62 0.18 -0.55 8.43 8.51 1a02N1 GLY 600 HA2 -0.13 0.02 0.67 -0.51 4.01 4.06 1a02N1 GLY 600 HA3 -0.32 0.27 0.63 -0.51 4.01 4.09 1a02N1 GLN 601 H -0.37 0.56 0.36 -0.55 8.47 8.48 1a02N1 GLN 601 HA -0.25 0.13 0.97 -0.75 4.36 4.46 1a02N1 GLN 601 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 1a02N1 GLN 601 HB3 0.09 0.09 0.03 -0.04 2.02 2.19 1a02N1 GLN 601 HG2 -0.05 -0.06 -0.20 -0.04 2.40 2.04 1a02N1 GLN 601 HG3 0.23 0.02 -0.06 -0.04 2.39 2.54 1a02N1 GLN 601 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1a02N1 GLN 601 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.51 1a02N1 ASN 602 H -0.13 0.15 0.16 -0.55 8.53 8.16 1a02N1 ASN 602 HA -0.03 0.03 0.29 -0.75 4.76 4.30 1a02N1 ASN 602 HB2 0.03 0.14 -0.29 -0.04 2.88 2.72 1a02N1 ASN 602 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.68 1a02N1 ASN 602 HD21 -0.04 0.32 -0.34 -0.04 7.03 6.93 1a02N1 ASN 602 HD22 -0.02 -0.12 -0.86 -0.04 7.74 6.69 1a02N1 PHE 603 H -0.07 0.38 -0.05 -0.55 8.34 8.05 1a02N1 PHE 603 HA 0.01 0.08 0.71 -0.75 4.62 4.66 1a02N1 PHE 603 HB2 0.01 -0.05 -0.21 -0.04 3.15 2.87 1a02N1 PHE 603 HB3 0.01 0.07 -0.14 -0.04 3.06 2.95 1a02N1 PHE 603 HD2 -0.00 0.04 -0.53 -0.04 7.28 6.75 1a02N1 PHE 603 HE2 0.00 -0.09 -0.35 -0.04 7.38 6.90 1a02N1 PHE 603 HZ 0.02 -0.02 -0.38 -0.04 7.32 6.89 1a02N1 THR 604 H 0.13 0.16 0.03 -0.55 8.28 8.05 1a02N1 THR 604 HA 0.06 0.18 0.61 -0.75 4.39 4.50 1a02N1 THR 604 HB 0.03 0.02 0.18 -0.04 4.32 4.50 1a02N1 THR 604 HG23 0.03 0.08 -0.04 -0.04 1.22 1.25 1a02N1 SER 605 H 0.03 0.01 0.21 -0.55 8.46 8.16 1a02N1 SER 605 HA 0.03 0.33 0.90 -0.75 4.49 5.00 1a02N1 SER 605 HB2 0.02 -0.05 0.03 -0.04 3.95 3.92 1a02N1 SER 605 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1a02N1 GLU 606 H 0.02 -0.08 0.19 -0.55 8.60 8.18 1a02N1 GLU 606 HA 0.01 0.12 0.51 -0.75 4.29 4.17 1a02N1 GLU 606 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1a02N1 GLU 606 HB3 0.00 -0.04 0.19 -0.04 1.99 2.10 1a02N1 GLU 606 HG2 0.01 -0.13 0.15 -0.04 2.34 2.33 1a02N1 GLU 606 HG3 0.00 0.04 0.09 -0.04 2.34 2.43 1a02N1 SER 607 H 0.02 -0.19 -0.62 -0.55 8.46 7.12 1a02N1 SER 607 HA -0.01 0.23 0.31 -0.75 4.49 4.27 1a02N1 SER 607 HB2 -0.01 0.15 -0.20 -0.04 3.95 3.85 1a02N1 SER 607 HB3 -0.10 -0.00 -0.18 -0.04 3.93 3.60 1a02N1 LYS 608 H -0.01 0.65 0.47 -0.55 8.42 8.97 1a02N1 LYS 608 HA -0.04 0.14 0.86 -0.75 4.32 4.52 1a02N1 LYS 608 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1a02N1 LYS 608 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 1a02N1 LYS 608 HG2 -0.01 0.31 -0.16 -0.04 1.46 1.56 1a02N1 LYS 608 HG3 -0.01 -0.09 -0.01 -0.04 1.46 1.32 1a02N1 LYS 608 HD2 -0.02 -0.08 0.05 -0.04 1.69 1.60 1a02N1 LYS 608 HD3 -0.02 0.18 0.04 -0.04 1.68 1.83 1a02N1 LYS 608 HE2 -0.01 0.09 -0.10 -0.04 2.99 2.94 1a02N1 LYS 608 HE3 -0.01 -0.09 -0.01 -0.04 2.99 2.83 1a02N1 VAL 609 H -0.07 0.25 0.23 -0.55 8.24 8.10 1a02N1 VAL 609 HA -0.11 0.47 1.25 -0.75 4.13 4.98 1a02N1 VAL 609 HB -0.10 -0.01 0.13 -0.04 2.12 2.09 1a02N1 VAL 609 HG13 -0.27 0.00 -0.21 -0.04 0.97 0.45 1a02N1 VAL 609 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.57 1a02N1 VAL 610 H -0.45 0.45 0.31 -0.55 8.24 7.99 1a02N1 VAL 610 HA -0.20 0.21 1.30 -0.75 4.13 4.69 1a02N1 VAL 610 HB -1.07 -0.02 -0.01 -0.04 2.12 0.98 1a02N1 VAL 610 HG13 -0.23 0.02 -0.22 -0.04 0.97 0.50 1a02N1 VAL 610 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 1a02N1 PHE 611 H -0.12 0.78 0.41 -0.55 8.34 8.86 1a02N1 PHE 611 HA -0.09 0.38 1.08 -0.75 4.62 5.23 1a02N1 PHE 611 HB2 -0.50 0.02 0.17 -0.04 3.15 2.80 1a02N1 PHE 611 HB3 -0.21 -0.03 -0.05 -0.04 3.06 2.73 1a02N1 PHE 611 HD2 0.08 -0.00 -0.11 -0.04 7.28 7.20 1a02N1 PHE 611 HE2 -0.49 -0.02 -0.19 -0.04 7.38 6.63 1a02N1 PHE 611 HZ -0.80 -0.03 -0.18 -0.04 7.32 6.27 1a02N1 THR 612 H 0.09 0.68 0.33 -0.55 8.28 8.84 1a02N1 THR 612 HA -0.02 0.29 1.01 -0.75 4.39 4.91 1a02N1 THR 612 HB 0.11 0.04 0.08 -0.04 4.32 4.52 1a02N1 THR 612 HG23 -0.02 -0.00 -0.30 -0.04 1.22 0.86 1a02N1 GLU 613 H 0.32 0.45 0.35 -0.55 8.60 9.18 1a02N1 GLU 613 HA 0.35 0.23 0.94 -0.75 4.29 5.06 1a02N1 GLU 613 HB2 0.58 -0.07 0.13 -0.04 2.09 2.69 1a02N1 GLU 613 HB3 0.26 -0.04 -0.09 -0.04 1.99 2.08 1a02N1 GLU 613 HG2 0.52 0.03 -0.11 -0.04 2.34 2.75 1a02N1 GLU 613 HG3 0.14 -0.05 -0.08 -0.04 2.34 2.32 1a02N1 LYS 614 H 0.17 0.36 0.20 -0.55 8.42 8.59 1a02N1 LYS 614 HA 0.11 0.16 0.84 -0.75 4.32 4.67 1a02N1 LYS 614 HB2 0.12 -0.00 -0.10 -0.04 1.87 1.84 1a02N1 LYS 614 HB3 0.08 0.11 -0.13 -0.04 1.79 1.81 1a02N1 LYS 614 HG2 0.08 0.02 -0.38 -0.04 1.46 1.13 1a02N1 LYS 614 HG3 0.10 -0.01 -0.25 -0.04 1.46 1.26 1a02N1 LYS 614 HD2 0.08 -0.01 -0.10 -0.04 1.69 1.62 1a02N1 LYS 614 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1a02N1 LYS 614 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 1a02N1 LYS 614 HE3 0.05 0.19 0.06 -0.04 2.99 3.25 1a02N1 THR 615 H 0.07 0.42 0.08 -0.55 8.28 8.30 1a02N1 THR 615 HA 0.05 0.18 0.66 -0.75 4.39 4.53 1a02N1 THR 615 HB 0.04 -0.06 0.18 -0.04 4.32 4.44 1a02N1 THR 615 HG23 0.05 0.05 0.02 -0.04 1.22 1.30 1a02N1 THR 616 H 0.03 0.18 0.16 -0.55 8.28 8.10 1a02N1 THR 616 HA 0.03 0.17 0.37 -0.75 4.39 4.21 1a02N1 THR 616 HB 0.02 0.05 0.09 -0.04 4.32 4.43 1a02N1 THR 616 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 1a02N1 ASP 617 H 0.03 -0.08 -0.61 -0.55 8.40 7.20 1a02N1 ASP 617 HA 0.02 0.24 0.68 -0.75 4.63 4.82 1a02N1 ASP 617 HB2 0.03 -0.10 -0.05 -0.04 2.71 2.55 1a02N1 ASP 617 HB3 0.02 0.07 0.10 -0.04 2.70 2.86 1a02N1 GLY 618 H 0.04 0.52 -0.25 -0.55 8.43 8.20 1a02N1 GLY 618 HA2 0.05 0.08 0.22 -0.51 4.01 3.85 1a02N1 GLY 618 HA3 0.03 0.15 0.46 -0.51 4.01 4.15 1a02N1 GLN 619 H 0.04 -0.10 -0.44 -0.55 8.47 7.43 1a02N1 GLN 619 HA 0.04 0.11 0.44 -0.75 4.36 4.19 1a02N1 GLN 619 HB2 0.04 -0.16 0.10 -0.04 2.15 2.08 1a02N1 GLN 619 HB3 0.04 0.10 -0.03 -0.04 2.02 2.09 1a02N1 GLN 619 HG2 0.03 0.08 -0.13 -0.04 2.40 2.34 1a02N1 GLN 619 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 1a02N1 GLN 619 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1a02N1 GLN 619 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1a02N1 GLN 620 H 0.05 0.18 0.27 -0.55 8.47 8.43 1a02N1 GLN 620 HA 0.10 0.22 0.76 -0.75 4.36 4.68 1a02N1 GLN 620 HB2 0.09 0.07 0.15 -0.04 2.15 2.43 1a02N1 GLN 620 HB3 0.07 0.05 0.19 -0.04 2.02 2.28 1a02N1 GLN 620 HG2 0.05 0.01 -0.00 -0.04 2.40 2.41 1a02N1 GLN 620 HG3 0.06 -0.05 0.01 -0.04 2.39 2.37 1a02N1 GLN 620 HE21 0.07 -0.04 -0.48 -0.04 6.97 6.47 1a02N1 GLN 620 HE22 0.06 -0.00 -0.32 -0.04 7.69 7.38 1a02N1 ILE 621 H 0.15 0.28 0.28 -0.55 8.25 8.41 1a02N1 ILE 621 HA 0.09 0.22 0.93 -0.75 4.18 4.67 1a02N1 ILE 621 HB 0.08 -0.02 0.08 -0.04 1.89 1.99 1a02N1 ILE 621 HG12 0.17 -0.00 -0.17 -0.04 1.49 1.44 1a02N1 ILE 621 HG13 0.08 -0.02 -0.11 -0.04 1.21 1.11 1a02N1 ILE 621 HG23 0.06 0.04 -0.20 -0.04 0.93 0.79 1a02N1 ILE 621 HD13 0.11 0.02 -0.20 -0.04 0.88 0.77 1a02N1 TRP 622 H 0.26 0.17 0.28 -0.55 7.97 8.13 1a02N1 TRP 622 HA -0.01 0.22 0.86 -0.75 4.62 4.93 1a02N1 TRP 622 HB2 -0.03 0.03 -0.13 -0.04 3.23 3.05 1a02N1 TRP 622 HB3 0.05 -0.11 0.04 -0.04 3.23 3.17 1a02N1 TRP 622 HD1 -0.09 0.07 0.08 -0.04 7.22 7.24 1a02N1 TRP 622 HE1 -0.15 0.07 -0.05 -0.04 10.20 10.03 1a02N1 TRP 622 HE3 0.20 -0.06 -0.42 -0.04 7.59 7.27 1a02N1 TRP 622 HZ2 -0.16 0.24 -0.11 -0.04 7.44 7.37 1a02N1 TRP 622 HZ3 0.49 0.02 -0.22 -0.04 7.13 7.37 1a02N1 TRP 622 HH2 0.01 0.09 -0.23 -0.04 7.19 7.02 1a02N1 GLU 623 H -0.32 0.33 0.13 -0.55 8.60 8.20 1a02N1 GLU 623 HA -0.39 0.31 0.83 -0.75 4.29 4.29 1a02N1 GLU 623 HB2 -0.06 0.01 -0.20 -0.04 2.09 1.80 1a02N1 GLU 623 HB3 -0.11 -0.02 0.04 -0.04 1.99 1.85 1a02N1 GLU 623 HG2 -0.09 -0.04 -0.13 -0.04 2.34 2.04 1a02N1 GLU 623 HG3 -0.17 0.03 -0.05 -0.04 2.34 2.11 1a02N1 MET 624 H -0.60 0.57 0.26 -0.55 8.47 8.15 1a02N1 MET 624 HA -0.29 0.09 0.73 -0.75 4.52 4.30 1a02N1 MET 624 HB2 -0.70 0.03 -0.14 -0.04 2.15 1.30 1a02N1 MET 624 HB3 -1.00 -0.03 0.03 -0.04 2.03 0.99 1a02N1 MET 624 HG2 0.03 0.04 -0.08 -0.04 2.63 2.58 1a02N1 MET 624 HG3 -0.15 0.05 -0.31 -0.04 2.56 2.11 1a02N1 MET 624 HE3 -0.01 0.04 0.05 -0.04 2.10 2.14 1a02N1 GLU 625 H -0.13 0.17 0.14 -0.55 8.60 8.23 1a02N1 GLU 625 HA -0.10 0.14 0.79 -0.75 4.29 4.37 1a02N1 GLU 625 HB2 -0.07 -0.00 0.07 -0.04 2.09 2.05 1a02N1 GLU 625 HB3 -0.06 -0.04 0.18 -0.04 1.99 2.03 1a02N1 GLU 625 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.17 1a02N1 GLU 625 HG3 -0.04 0.08 -0.47 -0.04 2.34 1.87 1a02N1 ALA 626 H -0.01 0.58 0.38 -0.55 8.40 8.80 1a02N1 ALA 626 HA -0.05 0.07 0.69 -0.75 4.34 4.30 1a02N1 ALA 626 HB3 0.07 0.05 0.02 -0.04 1.41 1.50 1a02N1 THR 627 H -0.03 0.17 0.15 -0.55 8.28 8.02 1a02N1 THR 627 HA -0.02 0.09 0.62 -0.75 4.39 4.32 1a02N1 THR 627 HB -0.01 0.03 0.06 -0.04 4.32 4.35 1a02N1 THR 627 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1a02N1 VAL 628 H -0.02 0.26 0.28 -0.55 8.24 8.20 1a02N1 VAL 628 HA -0.01 -0.04 0.89 -0.75 4.13 4.22 1a02N1 VAL 628 HB -0.06 -0.07 0.03 -0.04 2.12 1.97 1a02N1 VAL 628 HG13 -0.04 0.02 0.10 -0.04 0.97 1.02 1a02N1 VAL 628 HG23 -0.03 0.04 -0.35 -0.04 0.95 0.57 1a02N1 ASP 629 H 0.05 0.52 0.29 -0.55 8.40 8.71 1a02N1 ASP 629 HA 0.02 0.00 0.44 -0.75 4.63 4.34 1a02N1 LYS 630 H 0.01 0.21 0.17 -0.55 8.42 8.26 1a02N1 LYS 630 HA 0.05 0.06 0.74 -0.75 4.32 4.41 1a02N1 ASP 631 H 0.03 0.10 -0.02 -0.55 8.40 7.96 1a02N1 ASP 631 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1a02N1 LYS 632 H -0.01 0.29 0.12 -0.55 8.42 8.27 1a02N1 LYS 632 HA 0.02 0.09 0.64 -0.75 4.32 4.32 1a02N1 SER 633 H 0.06 0.15 -0.04 -0.55 8.46 8.08 1a02N1 SER 633 HA 0.12 0.09 0.44 -0.75 4.49 4.39 1a02N1 GLN 634 H 0.15 0.44 0.24 -0.55 8.47 8.76 1a02N1 GLN 634 HA 0.07 0.14 0.58 -0.75 4.36 4.40 1a02N1 PRO 635 HA 0.08 0.25 0.40 -0.51 4.44 4.66 1a02N1 PRO 635 HB2 0.02 0.01 0.17 -0.04 2.28 2.44 1a02N1 PRO 635 HB3 0.03 0.00 0.15 -0.04 2.02 2.16 1a02N1 PRO 635 HG2 0.01 0.06 -0.03 -0.04 2.03 2.03 1a02N1 PRO 635 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1a02N1 PRO 635 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1a02N1 PRO 635 HD3 0.04 0.12 0.18 -0.04 3.65 3.94 1a02N1 ASN 636 H 0.05 0.10 -1.02 -0.55 8.53 7.12 1a02N1 ASN 636 HA -0.28 -0.01 0.50 -0.75 4.76 4.22 1a02N1 ASN 636 HB2 -0.24 0.75 0.39 -0.04 2.88 3.74 1a02N1 ASN 636 HB3 -0.13 -0.03 -0.16 -0.04 2.79 2.43 1a02N1 ASN 636 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1a02N1 ASN 636 HD22 -0.06 0.06 0.03 -0.04 7.74 7.73 1a02N1 MET 637 H 0.18 0.57 0.19 -0.55 8.47 8.87 1a02N1 MET 637 HA 0.11 0.32 0.87 -0.75 4.52 5.07 1a02N1 MET 637 HB2 0.02 0.03 -0.11 -0.04 2.15 2.04 1a02N1 MET 637 HB3 0.08 -0.11 0.09 -0.04 2.03 2.05 1a02N1 MET 637 HG2 -0.54 -0.06 -0.17 -0.04 2.63 1.82 1a02N1 MET 637 HG3 -0.23 0.21 0.08 -0.04 2.56 2.58 1a02N1 MET 637 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1a02N1 LEU 638 H -0.05 0.52 0.28 -0.55 8.37 8.57 1a02N1 LEU 638 HA 0.02 0.23 0.96 -0.75 4.35 4.81 1a02N1 LEU 638 HB2 -0.22 -0.09 0.04 -0.04 1.64 1.33 1a02N1 LEU 638 HB3 -0.13 0.02 -0.09 -0.04 1.64 1.40 1a02N1 LEU 638 HG -0.04 -0.06 -0.43 -0.04 1.64 1.06 1a02N1 LEU 638 HD13 -0.79 -0.02 -0.20 -0.04 0.93 -0.11 1a02N1 LEU 638 HD23 -0.03 0.05 -0.06 -0.04 0.89 0.81 1a02N1 PHE 639 H 0.22 0.34 0.09 -0.55 8.34 8.43 1a02N1 PHE 639 HA -0.01 0.21 0.96 -0.75 4.62 5.03 1a02N1 PHE 639 HB2 -0.00 -0.00 0.23 -0.04 3.15 3.33 1a02N1 PHE 639 HB3 -0.00 0.02 0.07 -0.04 3.06 3.10 1a02N1 PHE 639 HD2 0.02 0.03 -0.04 -0.04 7.28 7.25 1a02N1 PHE 639 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.30 1a02N1 PHE 639 HZ 0.03 0.00 -0.06 -0.04 7.32 7.25 1a02N1 VAL 640 H -0.06 0.61 0.19 -0.55 8.24 8.43 1a02N1 VAL 640 HA -0.02 0.05 0.81 -0.75 4.13 4.21 1a02N1 VAL 640 HB -0.14 -0.07 -0.03 -0.04 2.12 1.84 1a02N1 VAL 640 HG13 -0.08 0.03 -0.21 -0.04 0.97 0.67 1a02N1 VAL 640 HG23 -0.17 0.02 -0.13 -0.04 0.95 0.63 1a02N1 GLU 641 H -0.02 0.38 0.09 -0.55 8.60 8.50 1a02N1 GLU 641 HA -0.01 0.17 0.80 -0.75 4.29 4.50 1a02N1 GLU 641 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1a02N1 GLU 641 HB3 -0.02 0.05 0.22 -0.04 1.99 2.20 1a02N1 GLU 641 HG2 -0.02 0.05 -0.24 -0.04 2.34 2.10 1a02N1 GLU 641 HG3 0.00 0.19 0.02 -0.04 2.34 2.51 1a02N1 ILE 642 H -0.07 0.59 0.01 -0.55 8.25 8.23 1a02N1 ILE 642 HA -0.34 0.04 0.31 -0.75 4.18 3.43 1a02N1 ILE 642 HB -0.05 -0.12 -0.06 -0.04 1.89 1.62 1a02N1 ILE 642 HG12 -0.35 -0.02 -0.15 -0.04 1.49 0.93 1a02N1 ILE 642 HG13 -0.11 -0.02 -0.09 -0.04 1.21 0.95 1a02N1 ILE 642 HG23 -0.44 0.04 -0.19 -0.04 0.93 0.30 1a02N1 ILE 642 HD13 0.05 -0.03 -0.29 -0.04 0.88 0.57 1a02N1 PRO 643 HA -0.05 0.05 0.55 -0.51 4.44 4.47 1a02N1 PRO 643 HB2 -0.01 0.11 -0.07 -0.04 2.28 2.27 1a02N1 PRO 643 HB3 -0.13 0.02 0.03 -0.04 2.02 1.89 1a02N1 PRO 643 HG2 -0.53 0.01 -0.08 -0.04 2.03 1.39 1a02N1 PRO 643 HG3 -0.69 0.02 -0.06 -0.04 2.03 1.25 1a02N1 PRO 643 HD2 -1.47 0.02 0.11 -0.04 3.68 2.29 1a02N1 PRO 643 HD3 -0.45 0.17 0.14 -0.04 3.65 3.48 1a02N1 GLU 644 H 0.03 0.06 0.13 -0.55 8.60 8.27 1a02N1 GLU 644 HA 0.05 0.15 0.21 -0.75 4.29 3.95 1a02N1 GLU 644 HB2 0.05 0.02 0.16 -0.04 2.09 2.29 1a02N1 GLU 644 HB3 0.02 -0.10 0.07 -0.04 1.99 1.94 1a02N1 GLU 644 HG2 -0.06 0.16 -0.04 -0.04 2.34 2.37 1a02N1 GLU 644 HG3 0.10 0.02 0.14 -0.04 2.34 2.55 1a02N1 TYR 645 H -0.23 0.62 0.14 -0.55 8.29 8.27 1a02N1 TYR 645 HA -0.81 0.04 0.42 -0.75 4.56 3.46 1a02N1 TYR 645 HB2 -1.55 0.02 0.00 -0.04 3.06 1.50 1a02N1 TYR 645 HB3 -0.58 -0.01 -0.09 -0.04 2.98 2.27 1a02N1 TYR 645 HD2 -0.79 0.18 -0.21 -0.04 7.15 6.29 1a02N1 TYR 645 HE2 -0.38 0.03 -0.04 -0.04 6.85 6.42 1a02N1 ARG 646 H -2.03 0.08 0.03 -0.55 8.46 5.99 1a02N1 ARG 646 HA -0.40 0.11 0.31 -0.75 4.34 3.61 1a02N1 ARG 646 HB2 -0.50 0.03 0.01 -0.04 1.90 1.40 1a02N1 ARG 646 HB3 -1.00 0.04 0.09 -0.04 1.80 0.89 1a02N1 ARG 646 HG2 -2.58 -0.04 0.08 -0.04 1.67 -0.90 1a02N1 ARG 646 HG3 -0.91 -0.06 0.05 -0.04 1.67 0.71 1a02N1 ARG 646 HD2 -0.49 0.07 -0.01 -0.04 3.22 2.75 1a02N1 ARG 646 HD3 -1.59 -0.01 -0.02 -0.04 3.22 1.56 1a02N1 ASN 647 H -0.95 0.09 -0.09 -0.55 8.53 7.03 1a02N1 ASN 647 HA -0.21 0.16 0.69 -0.75 4.76 4.65 1a02N1 ASN 647 HB2 -0.13 0.05 0.03 -0.04 2.88 2.78 1a02N1 ASN 647 HB3 0.05 -0.00 0.13 -0.04 2.79 2.93 1a02N1 ASN 647 HD21 0.03 0.08 -0.20 -0.04 7.03 6.91 1a02N1 ASN 647 HD22 0.03 0.02 -0.05 -0.04 7.74 7.69 1a02N1 LYS 648 H -0.28 0.32 0.08 -0.55 8.42 7.99 1a02N1 LYS 648 HA -0.18 0.06 0.34 -0.75 4.32 3.79 1a02N1 LYS 648 HB2 -0.37 -0.05 0.10 -0.04 1.87 1.51 1a02N1 LYS 648 HB3 -0.25 0.16 -0.01 -0.04 1.79 1.65 1a02N1 LYS 648 HG2 -0.43 -0.05 0.11 -0.04 1.46 1.05 1a02N1 LYS 648 HG3 -0.54 -0.03 -0.06 -0.04 1.46 0.80 1a02N1 LYS 648 HD2 -0.15 0.14 0.03 -0.04 1.69 1.67 1a02N1 LYS 648 HD3 -0.17 -0.02 0.02 -0.04 1.68 1.47 1a02N1 LYS 648 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1a02N1 LYS 648 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1a02N1 HIS 649 H -0.08 0.03 -0.67 -0.55 8.41 7.14 1a02N1 HIS 649 HA -0.06 0.22 0.84 -0.75 4.63 4.88 1a02N1 HIS 649 HB2 -0.03 -0.03 -0.01 -0.04 3.26 3.15 1a02N1 HIS 649 HB3 -0.03 0.03 0.15 -0.04 3.20 3.30 1a02N1 HIS 649 HD2 -0.03 0.08 -0.12 -0.04 6.97 6.86 1a02N1 HIS 649 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 1a02N1 ILE 650 H -0.01 0.16 -0.24 -0.55 8.25 7.61 1a02N1 ILE 650 HA 0.01 0.06 0.49 -0.75 4.18 3.99 1a02N1 ILE 650 HB -0.05 0.11 0.07 -0.04 1.89 1.98 1a02N1 ILE 650 HG12 -0.10 0.11 -0.01 -0.04 1.49 1.45 1a02N1 ILE 650 HG13 -0.07 -0.10 -0.16 -0.04 1.21 0.84 1a02N1 ILE 650 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1a02N1 ILE 650 HD13 -0.25 0.02 -0.18 -0.04 0.88 0.42 1a02N1 ARG 651 H -0.01 0.02 0.22 -0.55 8.46 8.14 1a02N1 ARG 651 HA 0.00 0.18 0.82 -0.75 4.34 4.59 1a02N1 ARG 651 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 1a02N1 ARG 651 HB3 -0.00 0.01 0.10 -0.04 1.80 1.86 1a02N1 ARG 651 HG2 0.00 0.05 -0.24 -0.04 1.67 1.44 1a02N1 ARG 651 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.59 1a02N1 ARG 651 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1a02N1 ARG 651 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1a02N1 THR 652 H -0.02 -0.03 0.17 -0.55 8.28 7.85 1a02N1 THR 652 HA 0.00 0.24 0.88 -0.75 4.39 4.75 1a02N1 THR 652 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1a02N1 THR 652 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 1a02N1 PRO 653 HA -0.11 0.13 0.63 -0.51 4.44 4.59 1a02N1 PRO 653 HB2 -0.21 0.04 -0.06 -0.04 2.28 2.01 1a02N1 PRO 653 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1a02N1 PRO 653 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 1a02N1 PRO 653 HG3 0.13 0.04 0.07 -0.04 2.03 2.23 1a02N1 PRO 653 HD2 0.03 0.07 0.27 -0.04 3.68 4.00 1a02N1 PRO 653 HD3 0.10 0.15 0.16 -0.04 3.65 4.01 1a02N1 VAL 654 H -0.21 0.37 0.33 -0.55 8.24 8.18 1a02N1 VAL 654 HA -0.08 0.19 0.98 -0.75 4.13 4.47 1a02N1 VAL 654 HB -0.38 -0.09 0.02 -0.04 2.12 1.63 1a02N1 VAL 654 HG13 0.02 0.02 -0.02 -0.04 0.97 0.94 1a02N1 VAL 654 HG23 -0.29 0.01 -0.01 -0.04 0.95 0.62 1a02N1 LYS 655 H 0.01 0.17 0.18 -0.55 8.42 8.22 1a02N1 LYS 655 HA 0.02 0.22 1.03 -0.75 4.32 4.84 1a02N1 LYS 655 HB2 0.02 -0.06 0.22 -0.04 1.87 2.02 1a02N1 LYS 655 HB3 0.03 0.10 0.08 -0.04 1.79 1.96 1a02N1 LYS 655 HG2 -0.06 0.07 -0.02 -0.04 1.46 1.40 1a02N1 LYS 655 HG3 -0.04 -0.05 -0.09 -0.04 1.46 1.24 1a02N1 LYS 655 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1a02N1 LYS 655 HD3 -0.07 0.03 0.00 -0.04 1.68 1.60 1a02N1 LYS 655 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1a02N1 LYS 655 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1a02N1 VAL 656 H 0.24 0.39 0.23 -0.55 8.24 8.55 1a02N1 VAL 656 HA 0.33 0.17 1.02 -0.75 4.13 4.90 1a02N1 VAL 656 HB 0.73 0.07 0.13 -0.04 2.12 3.01 1a02N1 VAL 656 HG13 0.60 -0.04 -0.23 -0.04 0.97 1.25 1a02N1 VAL 656 HG23 0.77 -0.01 -0.28 -0.04 0.95 1.40 1a02N1 ASN 657 H 0.31 0.52 0.43 -0.55 8.53 9.25 1a02N1 ASN 657 HA 0.07 0.37 1.01 -0.75 4.76 5.46 1a02N1 ASN 657 HB2 0.10 -0.10 0.06 -0.04 2.88 2.90 1a02N1 ASN 657 HB3 -0.02 -0.01 0.17 -0.04 2.79 2.88 1a02N1 ASN 657 HD21 0.35 -0.08 -0.14 -0.04 7.03 7.11 1a02N1 ASN 657 HD22 0.01 0.47 0.01 -0.04 7.74 8.19 1a02N1 PHE 658 H -0.43 0.48 0.33 -0.55 8.34 8.17 1a02N1 PHE 658 HA -0.62 0.53 0.76 -0.75 4.62 4.54 1a02N1 PHE 658 HB2 -1.07 -0.03 -0.06 -0.04 3.15 1.95 1a02N1 PHE 658 HB3 -1.70 0.01 -0.17 -0.04 3.06 1.15 1a02N1 PHE 658 HD2 -0.30 -0.00 -0.43 -0.04 7.28 6.50 1a02N1 PHE 658 HE2 0.01 0.07 -0.22 -0.04 7.38 7.20 1a02N1 PHE 658 HZ -0.01 0.00 -0.12 -0.04 7.32 7.15 1a02N1 TYR 659 H -0.49 0.34 0.32 -0.55 8.29 7.91 1a02N1 TYR 659 HA -0.09 0.12 0.46 -0.75 4.56 4.30 1a02N1 TYR 659 HB2 -0.06 0.12 0.08 -0.04 3.06 3.15 1a02N1 TYR 659 HB3 -0.11 0.10 -0.04 -0.04 2.98 2.88 1a02N1 TYR 659 HD2 -0.06 0.01 -0.33 -0.04 7.15 6.73 1a02N1 TYR 659 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.61 1a02N1 VAL 660 H 0.11 0.18 0.14 -0.55 8.24 8.13 1a02N1 VAL 660 HA -0.05 0.22 0.82 -0.75 4.13 4.37 1a02N1 VAL 660 HB 0.02 -0.02 -0.02 -0.04 2.12 2.05 1a02N1 VAL 660 HG13 -0.41 0.01 -0.16 -0.04 0.97 0.36 1a02N1 VAL 660 HG23 -0.19 -0.00 -0.14 -0.04 0.95 0.57 1a02N1 ILE 661 H 0.02 0.65 0.33 -0.55 8.25 8.70 1a02N1 ILE 661 HA 0.04 0.25 1.07 -0.75 4.18 4.79 1a02N1 ILE 661 HB 0.12 -0.01 -0.16 -0.04 1.89 1.79 1a02N1 ILE 661 HG12 0.04 -0.03 -0.45 -0.04 1.49 1.01 1a02N1 ILE 661 HG13 0.01 0.12 -0.31 -0.04 1.21 0.98 1a02N1 ILE 661 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.96 1a02N1 ILE 661 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1a02N1 ASN 662 H 0.02 0.93 0.31 -0.55 8.53 9.24 1a02N1 ASN 662 HA 0.01 0.11 0.61 -0.75 4.76 4.74 1a02N1 ASN 662 HB2 0.01 0.11 0.13 -0.04 2.88 3.09 1a02N1 ASN 662 HB3 0.00 -0.09 0.04 -0.04 2.79 2.70 1a02N1 ASN 662 HD21 0.10 0.22 0.08 -0.04 7.03 7.40 1a02N1 ASN 662 HD22 0.03 0.21 0.07 -0.04 7.74 8.00 1a02N1 GLY 663 H 0.00 0.14 0.08 -0.55 8.43 8.11 1a02N1 GLY 663 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 1a02N1 GLY 663 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 1a02N1 LYS 664 H -0.01 -0.12 0.29 -0.55 8.42 8.03 1a02N1 LYS 664 HA -0.01 0.23 0.74 -0.75 4.32 4.52 1a02N1 LYS 664 HB2 -0.01 0.07 -0.19 -0.04 1.87 1.71 1a02N1 LYS 664 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 1a02N1 LYS 664 HG2 -0.02 0.01 -0.26 -0.04 1.46 1.14 1a02N1 LYS 664 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 1a02N1 LYS 664 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 1a02N1 LYS 664 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 1a02N1 LYS 664 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1a02N1 LYS 664 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1a02N1 ARG 665 H -0.02 0.01 0.17 -0.55 8.46 8.07 1a02N1 ARG 665 HA -0.03 0.25 0.82 -0.75 4.34 4.62 1a02N1 ARG 665 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.92 1a02N1 ARG 665 HB3 -0.02 0.02 0.21 -0.04 1.80 1.96 1a02N1 ARG 665 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 1a02N1 ARG 665 HG3 -0.02 0.03 -0.13 -0.04 1.67 1.51 1a02N1 ARG 665 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1a02N1 ARG 665 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1a02N1 LYS 666 H -0.02 0.18 -0.44 -0.55 8.42 7.58 1a02N1 LYS 666 HA -0.02 0.17 0.84 -0.75 4.32 4.56 1a02N1 LYS 666 HB2 -0.01 0.22 0.15 -0.04 1.87 2.19 1a02N1 LYS 666 HB3 -0.00 0.15 0.08 -0.04 1.79 1.97 1a02N1 LYS 666 HG2 -0.02 0.02 -0.21 -0.04 1.46 1.21 1a02N1 LYS 666 HG3 -0.02 -0.21 -0.42 -0.04 1.46 0.78 1a02N1 LYS 666 HD2 -0.02 -0.10 -0.13 -0.04 1.69 1.40 1a02N1 LYS 666 HD3 -0.04 0.25 -0.05 -0.04 1.68 1.80 1a02N1 LYS 666 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1a02N1 LYS 666 HE3 -0.02 -0.09 -0.08 -0.04 2.99 2.76 1a02N1 ARG 667 H -0.05 0.23 -0.04 -0.55 8.46 8.05 1a02N1 ARG 667 HA -0.02 0.22 1.13 -0.75 4.34 4.92 1a02N1 ARG 667 HB2 -0.31 0.10 -0.01 -0.04 1.90 1.63 1a02N1 ARG 667 HB3 -0.16 -0.04 -0.11 -0.04 1.80 1.46 1a02N1 ARG 667 HG2 -0.13 -0.06 -0.09 -0.04 1.67 1.36 1a02N1 ARG 667 HG3 -0.15 0.01 -0.05 -0.04 1.67 1.43 1a02N1 ARG 667 HD2 -0.21 -0.04 -0.05 -0.04 3.22 2.87 1a02N1 ARG 667 HD3 -0.48 0.05 -0.10 -0.04 3.22 2.65 1a02N1 SER 668 H 0.03 0.59 0.30 -0.55 8.46 8.83 1a02N1 SER 668 HA 0.01 0.13 0.63 -0.75 4.49 4.50 1a02N1 SER 668 HB2 0.05 -0.07 0.12 -0.04 3.95 4.00 1a02N1 SER 668 HB3 0.10 0.03 -0.08 -0.04 3.93 3.94 1a02N1 GLN 669 H -0.02 0.06 0.19 -0.55 8.47 8.15 1a02N1 GLN 669 HA -0.06 0.06 0.42 -0.75 4.36 4.02 1a02N1 GLN 669 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.13 1a02N1 GLN 669 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 1a02N1 GLN 669 HG2 -0.02 0.00 0.16 -0.04 2.40 2.49 1a02N1 GLN 669 HG3 -0.03 -0.07 0.10 -0.04 2.39 2.36 1a02N1 GLN 669 HE21 -0.02 0.02 0.08 -0.04 6.97 7.01 1a02N1 GLN 669 HE22 -0.03 -0.06 0.13 -0.04 7.69 7.70 1a02N1 PRO 670 HA -0.07 0.13 0.56 -0.51 4.44 4.55 1a02N1 PRO 670 HB2 -0.09 0.06 -0.01 -0.04 2.28 2.20 1a02N1 PRO 670 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1a02N1 PRO 670 HG2 -0.08 0.01 0.12 -0.04 2.03 2.04 1a02N1 PRO 670 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1a02N1 PRO 670 HD2 -0.06 -0.02 0.25 -0.04 3.68 3.82 1a02N1 PRO 670 HD3 -0.06 0.15 0.18 -0.04 3.65 3.87 1a02N1 GLN 671 H -0.46 0.72 0.47 -0.55 8.47 8.65 1a02N1 GLN 671 HA -0.52 0.13 0.76 -0.75 4.36 3.97 1a02N1 GLN 671 HB2 -1.23 0.14 0.10 -0.04 2.15 1.12 1a02N1 GLN 671 HB3 -2.02 -0.00 -0.11 -0.04 2.02 -0.15 1a02N1 GLN 671 HG2 -0.26 -0.09 -0.07 -0.04 2.40 1.94 1a02N1 GLN 671 HG3 -0.29 -0.00 0.01 -0.04 2.39 2.06 1a02N1 GLN 671 HE21 -0.11 0.02 -0.06 -0.04 6.97 6.78 1a02N1 GLN 671 HE22 -0.11 -0.03 -0.05 -0.04 7.69 7.46 1a02N1 HIS 672 H -0.28 0.13 0.16 -0.55 8.41 7.88 1a02N1 HIS 672 HA -0.02 0.28 1.04 -0.75 4.63 5.18 1a02N1 HIS 672 HB2 -0.01 -0.05 0.13 -0.04 3.26 3.29 1a02N1 HIS 672 HB3 0.00 0.05 0.04 -0.04 3.20 3.25 1a02N1 HIS 672 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.89 1a02N1 HIS 672 HE1 -0.01 -0.02 -0.10 -0.04 7.75 7.58 1a02N1 PHE 673 H 0.29 0.64 0.32 -0.55 8.34 9.04 1a02N1 PHE 673 HA 0.14 0.29 0.59 -0.75 4.62 4.89 1a02N1 PHE 673 HB2 0.53 0.00 -0.37 -0.04 3.15 3.27 1a02N1 PHE 673 HB3 0.36 -0.07 -0.25 -0.04 3.06 3.06 1a02N1 PHE 673 HD2 -0.04 0.04 -0.22 -0.04 7.28 7.02 1a02N1 PHE 673 HE2 -0.60 -0.01 -0.34 -0.04 7.38 6.39 1a02N1 PHE 673 HZ -0.14 -0.00 -0.44 -0.04 7.32 6.70 1a02N1 THR 674 H -1.46 0.25 0.16 -0.55 8.28 6.68 1a02N1 THR 674 HA -0.11 0.13 0.83 -0.75 4.39 4.47 1a02N1 THR 674 HB -0.16 0.05 0.02 -0.04 4.32 4.19 1a02N1 THR 674 HG23 -0.30 -0.01 -0.06 -0.04 1.22 0.81 1a02N1 TYR 675 H -0.04 0.40 0.28 -0.55 8.29 8.38 1a02N1 TYR 675 HA -0.13 0.42 0.93 -0.75 4.56 5.02 1a02N1 TYR 675 HB2 -0.49 -0.06 0.10 -0.04 3.06 2.57 1a02N1 TYR 675 HB3 -0.23 -0.06 -0.09 -0.04 2.98 2.56 1a02N1 TYR 675 HD2 0.04 0.01 -0.32 -0.04 7.15 6.84 1a02N1 TYR 675 HE2 0.34 0.03 -0.21 -0.04 6.85 6.96 1a02N1 HIS 676 H 0.06 0.48 0.46 -0.55 8.41 8.87 1a02N1 HIS 676 HA -0.05 0.17 0.91 -0.75 4.63 4.91 1a02N1 HIS 676 HB2 -0.02 -0.10 -0.09 -0.04 3.26 3.01 1a02N1 HIS 676 HB3 -0.02 0.16 -0.02 -0.04 3.20 3.28 1a02N1 HIS 676 HD2 -0.04 0.03 0.03 -0.04 6.97 6.94 1a02N1 HIS 676 HE1 -0.09 -0.01 -0.11 -0.04 7.75 7.50 1a02N1 PRO 677 HA -0.03 -0.02 0.42 -0.51 4.44 4.30 1a02N1 PRO 677 HB2 0.00 0.08 -0.08 -0.04 2.28 2.25 1a02N1 PRO 677 HB3 -0.02 -0.03 -0.49 -0.04 2.02 1.45 1a02N1 PRO 677 HG2 0.03 0.05 -0.10 -0.04 2.03 1.96 1a02N1 PRO 677 HG3 0.02 0.20 -0.50 -0.04 2.03 1.71 1a02N1 PRO 677 HD2 0.15 0.09 0.11 -0.04 3.68 4.00 1a02N1 PRO 677 HD3 0.01 0.12 -0.34 -0.04 3.65 3.39 1a02N1 VAL 678 H -0.02 0.17 0.07 -0.55 8.24 7.92 1a02N1 VAL 678 HA 0.04 0.20 0.62 -0.75 4.13 4.23 1a02N1 VAL 678 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1a02N1 VAL 678 HG13 -0.02 0.01 0.09 -0.04 0.97 1.02 1a02N1 VAL 678 HG23 0.10 0.01 0.05 -0.04 0.95 1.06