============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 13 1.040 13.730 12.435 12.962 -99.200 -91.000 TRP6 13 1.020 11.542 11.850 13.513 -99.200 -91.000 TYR 19 0.840 14.190 21.572 36.252 -99.200 -91.000 HIS 23 0.900 11.826 12.793 28.698 -99.200 -91.000 TRP 34 1.040 19.996 26.547 15.975 -99.200 -91.000 TRP6 34 1.020 19.406 28.086 17.661 -99.200 -91.000 PHE 42 1.000 13.134 25.008 27.572 -99.200 -91.000 TYR 50 0.840 16.188 23.631 31.658 -99.200 -91.000 TRP 53 1.040 20.983 12.876 28.400 -99.200 -91.000 TRP6 53 1.020 21.019 10.794 29.500 -99.200 -91.000 HIS 57 0.900 14.780 2.116 20.730 -99.200 -91.000 HIS 60 0.900 15.352 5.937 33.171 -99.200 -91.000 TYR 78 0.840 11.174 31.237 26.395 -99.200 -91.000 PHE 99 1.000 23.286 4.237 15.905 -99.200 -91.000 TYR 108 0.840 4.729 32.408 6.204 -99.200 -91.000 TYR 121 0.840 8.051 9.122 15.931 -99.200 -91.000 TRP 123 1.040 12.232 8.018 25.326 -99.200 -91.000 TRP6 123 1.020 13.256 9.580 23.876 -99.200 -91.000 TYR 125 0.840 0.049 8.272 31.975 -99.200 -91.000 TYR 131 0.840 8.098 4.379 28.855 -99.200 -91.000 HIS 139 0.900 2.191 4.881 13.276 -99.200 -91.000 TYR 141 0.840 -4.615 7.646 9.332 -99.200 -91.000 HIS 151 0.900 -14.078 14.671 15.325 -99.200 -91.000 HIS 152 0.900 -10.602 18.971 20.676 -99.200 -91.000 TYR 179 0.840 2.904 18.073 27.666 -99.200 -91.000 HIS 188 0.900 5.544 18.340 -0.578 -99.200 -91.000 PHE 212 1.000 -0.393 16.756 17.473 -99.200 -91.000 TYR 217 0.840 0.630 31.574 12.170 -99.200 -91.000 TYR 218 0.840 4.219 30.182 15.336 -99.200 -91.000 TRP 221 1.040 11.073 33.187 15.462 -99.200 -91.000 TRP6 221 1.020 11.014 31.180 16.689 -99.200 -91.000 HIS 223 0.900 13.841 27.743 7.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shyA1 VAL 495 HA -0.04 -0.18 0.04 -0.75 4.13 3.20 1shyA1 VAL 495 HB -0.10 -0.03 -0.27 -0.04 2.12 1.68 1shyA1 VAL 495 HG13 -0.07 -0.02 -0.61 -0.04 0.97 0.24 1shyA1 VAL 495 HG23 -0.08 -0.03 -0.29 -0.04 0.95 0.51 1shyA1 VAL 496 H -0.01 0.46 0.09 -0.55 8.24 8.23 1shyA1 VAL 496 HA -0.10 0.13 0.62 -0.75 4.13 4.02 1shyA1 VAL 496 HB 0.03 -0.04 -0.07 -0.04 2.12 2.00 1shyA1 VAL 496 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 1shyA1 VAL 496 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.65 1shyA1 ASN 497 H -0.06 0.18 0.18 -0.55 8.53 8.28 1shyA1 ASN 497 HA -0.03 0.05 0.38 -0.75 4.76 4.41 1shyA1 ASN 497 HB2 -0.00 0.11 0.00 -0.04 2.88 2.95 1shyA1 ASN 497 HB3 -0.00 -0.05 0.32 -0.04 2.79 3.01 1shyA1 ASN 497 HD21 0.00 -0.08 0.05 -0.04 7.03 6.95 1shyA1 ASN 497 HD22 0.01 0.43 0.13 -0.04 7.74 8.26 1shyA1 GLY 498 H -0.05 0.24 -0.16 -0.55 8.43 7.91 1shyA1 GLY 498 HA2 -0.04 0.12 0.77 -0.51 4.01 4.35 1shyA1 GLY 498 HA3 -0.08 0.02 0.07 -0.51 4.01 3.51 1shyA1 ILE 499 H -0.06 0.44 0.28 -0.55 8.25 8.36 1shyA1 ILE 499 HA -0.00 0.23 1.03 -0.75 4.18 4.69 1shyA1 ILE 499 HB 0.01 0.03 0.15 -0.04 1.89 2.05 1shyA1 ILE 499 HG12 0.01 -0.02 0.10 -0.04 1.49 1.54 1shyA1 ILE 499 HG13 0.02 0.27 -0.16 -0.04 1.21 1.30 1shyA1 ILE 499 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1shyA1 ILE 499 HD13 0.06 -0.03 0.00 -0.04 0.88 0.87 1shyA1 PRO 500 HA 0.01 0.26 0.58 -0.51 4.44 4.79 1shyA1 PRO 500 HB2 0.03 0.00 -0.05 -0.04 2.28 2.22 1shyA1 PRO 500 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1shyA1 PRO 500 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 1shyA1 PRO 500 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1shyA1 PRO 500 HD2 0.01 0.07 0.21 -0.04 3.68 3.94 1shyA1 PRO 500 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 1shyA1 THR 501 H 0.09 0.63 0.22 -0.55 8.28 8.66 1shyA1 THR 501 HA 0.06 0.04 0.63 -0.75 4.39 4.36 1shyA1 THR 501 HB 0.03 -0.06 0.01 -0.04 4.32 4.26 1shyA1 THR 501 HG23 0.04 0.02 -0.30 -0.04 1.22 0.94 1shyA1 ARG 502 H 0.06 0.09 0.11 -0.55 8.46 8.16 1shyA1 ARG 502 HA 0.07 0.05 0.29 -0.75 4.34 4.00 1shyA1 ARG 502 HB2 0.04 -0.03 0.15 -0.04 1.90 2.02 1shyA1 ARG 502 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 1shyA1 ARG 502 HG2 0.04 -0.00 0.03 -0.04 1.67 1.70 1shyA1 ARG 502 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 1shyA1 ARG 502 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1shyA1 ARG 502 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 1shyA1 THR 503 H -0.07 0.15 -0.19 -0.55 8.28 7.62 1shyA1 THR 503 HA -0.15 0.12 0.68 -0.75 4.39 4.29 1shyA1 THR 503 HB -0.00 0.03 -0.21 -0.04 4.32 4.09 1shyA1 THR 503 HG23 -0.05 0.06 -0.12 -0.04 1.22 1.07 1shyA1 ASN 504 H -0.25 0.06 0.03 -0.55 8.53 7.82 1shyA1 ASN 504 HA -0.46 0.21 0.79 -0.75 4.76 4.55 1shyA1 ASN 504 HB2 -0.01 0.25 0.06 -0.04 2.88 3.14 1shyA1 ASN 504 HB3 -0.10 -0.16 -0.20 -0.04 2.79 2.29 1shyA1 ASN 504 HD21 0.03 0.02 -0.12 -0.04 7.03 6.92 1shyA1 ASN 504 HD22 -0.06 -0.10 -0.02 -0.04 7.74 7.53 1shyA1 ILE 505 H -0.18 0.30 0.17 -0.55 8.25 7.99 1shyA1 ILE 505 HA -0.40 0.16 0.88 -0.75 4.18 4.07 1shyA1 ILE 505 HB -0.65 0.01 0.10 -0.04 1.89 1.31 1shyA1 ILE 505 HG12 -0.30 0.13 -0.65 -0.04 1.49 0.64 1shyA1 ILE 505 HG13 -0.35 0.01 -0.12 -0.04 1.21 0.71 1shyA1 ILE 505 HG23 -1.99 -0.05 -0.13 -0.04 0.93 -1.29 1shyA1 ILE 505 HD13 -0.42 -0.01 -0.08 -0.04 0.88 0.34 1shyA1 GLY 506 H -0.51 0.15 0.11 -0.55 8.43 7.64 1shyA1 GLY 506 HA2 -0.06 0.40 0.05 -0.51 4.01 3.89 1shyA1 GLY 506 HA3 -0.04 0.03 0.23 -0.51 4.01 3.72 1shyA1 TRP 507 H -1.36 -0.02 -0.08 -0.55 7.97 5.95 1shyA1 TRP 507 HA 0.03 0.38 0.69 -0.75 4.62 4.97 1shyA1 TRP 507 HB2 -0.01 -0.05 0.06 -0.04 3.23 3.19 1shyA1 TRP 507 HB3 0.01 0.05 0.11 -0.04 3.23 3.36 1shyA1 TRP 507 HD1 -0.02 0.09 -0.32 -0.04 7.22 6.93 1shyA1 TRP 507 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 1shyA1 TRP 507 HE3 -0.12 0.02 -0.09 -0.04 7.59 7.36 1shyA1 TRP 507 HZ2 -0.12 0.01 -0.07 -0.04 7.44 7.22 1shyA1 TRP 507 HZ3 -0.41 0.04 -0.10 -0.04 7.13 6.62 1shyA1 TRP 507 HH2 -0.41 0.02 -0.10 -0.04 7.19 6.66 1shyA1 MET 508 H -0.36 0.17 -0.19 -0.55 8.47 7.55 1shyA1 MET 508 HA 0.11 0.09 0.54 -0.75 4.52 4.51 1shyA1 MET 508 HB2 -0.24 0.20 0.21 -0.04 2.15 2.28 1shyA1 MET 508 HB3 0.14 -0.01 -0.01 -0.04 2.03 2.11 1shyA1 MET 508 HG2 -0.71 -0.09 -0.00 -0.04 2.63 1.79 1shyA1 MET 508 HG3 -0.45 -0.03 -0.02 -0.04 2.56 2.03 1shyA1 MET 508 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1shyA1 VAL 509 H 0.25 0.35 0.45 -0.55 8.24 8.74 1shyA1 VAL 509 HA 0.21 0.22 0.87 -0.75 4.13 4.68 1shyA1 VAL 509 HB 0.19 -0.08 0.03 -0.04 2.12 2.22 1shyA1 VAL 509 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.75 1shyA1 VAL 509 HG23 0.17 0.06 -0.24 -0.04 0.95 0.89 1shyA1 SER 510 H 0.11 0.47 0.22 -0.55 8.46 8.71 1shyA1 SER 510 HA 0.26 0.23 1.05 -0.75 4.49 5.28 1shyA1 SER 510 HB2 -0.75 -0.05 0.06 -0.04 3.95 3.18 1shyA1 SER 510 HB3 -0.40 -0.01 0.14 -0.04 3.93 3.61 1shyA1 LEU 511 H 0.13 0.76 0.31 -0.55 8.37 9.02 1shyA1 LEU 511 HA 0.08 0.11 0.76 -0.75 4.35 4.55 1shyA1 LEU 511 HB2 0.03 0.09 -0.05 -0.04 1.64 1.66 1shyA1 LEU 511 HB3 -0.05 -0.11 0.05 -0.04 1.64 1.49 1shyA1 LEU 511 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 1shyA1 LEU 511 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.50 1shyA1 LEU 511 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.95 1shyA1 ARG 512 H 0.08 0.60 0.32 -0.55 8.46 8.90 1shyA1 ARG 512 HA -0.07 0.14 1.15 -0.75 4.34 4.80 1shyA1 ARG 512 HB2 -0.11 -0.10 -0.16 -0.04 1.90 1.48 1shyA1 ARG 512 HB3 -0.28 0.07 -0.43 -0.04 1.80 1.12 1shyA1 ARG 512 HG2 -0.20 0.06 -0.09 -0.04 1.67 1.40 1shyA1 ARG 512 HG3 -0.30 -0.07 -0.14 -0.04 1.67 1.11 1shyA1 ARG 512 HD2 -0.64 -0.05 -0.30 -0.04 3.22 2.19 1shyA1 ARG 512 HD3 -1.53 -0.05 -0.14 -0.04 3.22 1.45 1shyA1 TYR 513 H 0.07 0.23 0.13 -0.55 8.29 8.18 1shyA1 TYR 513 HA -0.29 0.15 0.75 -0.75 4.56 4.42 1shyA1 TYR 513 HB2 -0.11 0.04 0.03 -0.04 3.06 2.99 1shyA1 TYR 513 HB3 -0.11 0.03 0.08 -0.04 2.98 2.94 1shyA1 TYR 513 HD2 -0.59 0.02 -0.09 -0.04 7.15 6.46 1shyA1 TYR 513 HE2 -0.14 -0.03 -0.02 -0.04 6.85 6.61 1shyA1 ARG 514 H -0.66 0.38 0.22 -0.55 8.46 7.85 1shyA1 ARG 514 HA -0.34 0.05 0.39 -0.75 4.34 3.68 1shyA1 ARG 514 HB2 -0.73 0.03 -0.12 -0.04 1.90 1.04 1shyA1 ARG 514 HB3 -0.33 -0.01 0.22 -0.04 1.80 1.65 1shyA1 ARG 514 HG2 -0.47 0.02 0.11 -0.04 1.67 1.29 1shyA1 ARG 514 HG3 -1.55 -0.05 0.04 -0.04 1.67 0.07 1shyA1 ARG 514 HD2 -0.25 -0.03 0.01 -0.04 3.22 2.91 1shyA1 ARG 514 HD3 -0.24 0.02 0.02 -0.04 3.22 2.97 1shyA1 ASN 515 H -0.12 0.18 -0.48 -0.55 8.53 7.56 1shyA1 ASN 515 HA -0.04 -0.00 0.20 -0.75 4.76 4.16 1shyA1 ASN 515 HB2 -0.07 0.18 -0.37 -0.04 2.88 2.59 1shyA1 ASN 515 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.67 1shyA1 ASN 515 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 1shyA1 ASN 515 HD22 -0.06 0.02 -0.22 -0.04 7.74 7.44 1shyA1 LYS 516 H -0.10 0.43 -0.24 -0.55 8.42 7.96 1shyA1 LYS 516 HA -0.11 0.11 0.88 -0.75 4.32 4.45 1shyA1 LYS 516 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 1shyA1 LYS 516 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.78 1shyA1 LYS 516 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1shyA1 LYS 516 HG3 -0.03 0.10 -0.29 -0.04 1.46 1.19 1shyA1 LYS 516 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1shyA1 LYS 516 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1shyA1 LYS 516 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.87 1shyA1 LYS 516 HE3 -0.01 0.10 -0.04 -0.04 2.99 3.00 1shyA1 HIS 517 H -0.11 0.08 0.14 -0.55 8.41 7.97 1shyA1 HIS 517 HA -0.22 0.18 0.78 -0.75 4.63 4.61 1shyA1 HIS 517 HB2 -0.44 0.05 0.06 -0.04 3.26 2.89 1shyA1 HIS 517 HB3 -0.33 -0.04 0.13 -0.04 3.20 2.92 1shyA1 HIS 517 HD2 -0.03 -0.00 -0.21 -0.04 6.97 6.68 1shyA1 HIS 517 HE1 0.22 0.03 -0.24 -0.04 7.75 7.72 1shyA1 ILE 518 H -0.53 0.49 0.45 -0.55 8.25 8.12 1shyA1 ILE 518 HA -0.30 0.11 0.90 -0.75 4.18 4.14 1shyA1 ILE 518 HB -0.07 0.01 -0.14 -0.04 1.89 1.66 1shyA1 ILE 518 HG12 -0.12 -0.03 0.10 -0.04 1.49 1.40 1shyA1 ILE 518 HG13 -0.07 -0.03 0.07 -0.04 1.21 1.13 1shyA1 ILE 518 HG23 -0.08 0.07 -0.13 -0.04 0.93 0.75 1shyA1 ILE 518 HD13 -0.09 0.03 -0.03 -0.04 0.88 0.75 1shyA1 CYS 519 H -0.73 0.19 0.33 -0.55 8.50 7.74 1shyA1 CYS 519 HA -0.09 0.03 0.69 -0.75 4.58 4.45 1shyA1 CYS 519 HB2 -0.16 -0.10 -0.24 -0.04 2.97 2.43 1shyA1 CYS 519 HB3 -0.05 0.15 -0.08 -0.04 2.97 2.94 1shyA1 GLY 520 H 0.13 0.51 0.09 -0.55 8.43 8.62 1shyA1 GLY 520 HA2 0.34 0.24 0.90 -0.51 4.01 4.99 1shyA1 GLY 520 HA3 0.23 -0.04 0.35 -0.51 4.01 4.05 1shyA1 GLY 521 H 0.23 0.15 0.30 -0.55 8.43 8.56 1shyA1 GLY 521 HA2 0.16 0.32 0.64 -0.51 4.01 4.62 1shyA1 GLY 521 HA3 0.17 -0.02 0.22 -0.51 4.01 3.87 1shyA1 SER 522 H 0.17 0.64 0.35 -0.55 8.46 9.07 1shyA1 SER 522 HA 0.27 0.23 0.92 -0.75 4.49 5.16 1shyA1 SER 522 HB2 0.11 -0.05 0.10 -0.04 3.95 4.07 1shyA1 SER 522 HB3 0.17 -0.05 0.10 -0.04 3.93 4.11 1shyA1 LEU 523 H 0.26 0.57 0.39 -0.55 8.37 9.04 1shyA1 LEU 523 HA 0.16 0.13 0.85 -0.75 4.35 4.73 1shyA1 LEU 523 HB2 0.15 0.03 0.03 -0.04 1.64 1.82 1shyA1 LEU 523 HB3 0.20 0.07 0.31 -0.04 1.64 2.18 1shyA1 LEU 523 HG 0.13 -0.14 -0.32 -0.04 1.64 1.27 1shyA1 LEU 523 HD13 0.11 0.01 -0.16 -0.04 0.93 0.84 1shyA1 LEU 523 HD23 0.11 0.04 -0.22 -0.04 0.89 0.78 1shyA1 ILE 524 H 0.15 0.64 0.47 -0.55 8.25 8.96 1shyA1 ILE 524 HA 0.05 0.22 1.03 -0.75 4.18 4.72 1shyA1 ILE 524 HB -0.02 -0.00 0.05 -0.04 1.89 1.87 1shyA1 ILE 524 HG12 0.09 -0.02 -0.01 -0.04 1.49 1.50 1shyA1 ILE 524 HG13 0.11 0.01 -0.02 -0.04 1.21 1.27 1shyA1 ILE 524 HG23 0.03 0.02 -0.12 -0.04 0.93 0.81 1shyA1 ILE 524 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.57 1shyA1 LYS 525 H 0.18 0.39 0.32 -0.55 8.42 8.75 1shyA1 LYS 525 HA 0.10 0.13 0.25 -0.75 4.32 4.04 1shyA1 LYS 525 HB2 0.16 0.01 -0.07 -0.04 1.87 1.93 1shyA1 LYS 525 HB3 0.22 -0.08 0.04 -0.04 1.79 1.93 1shyA1 LYS 525 HG2 0.07 -0.05 0.17 -0.04 1.46 1.61 1shyA1 LYS 525 HG3 0.04 0.21 0.14 -0.04 1.46 1.82 1shyA1 LYS 525 HD2 0.04 0.03 -0.12 -0.04 1.69 1.59 1shyA1 LYS 525 HD3 0.10 -0.03 0.01 -0.04 1.68 1.71 1shyA1 LYS 525 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 1shyA1 LYS 525 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1shyA1 GLU 526 H 0.09 0.18 0.11 -0.55 8.60 8.44 1shyA1 GLU 526 HA 0.06 0.09 0.20 -0.75 4.29 3.89 1shyA1 GLU 526 HB2 0.05 -0.03 0.13 -0.04 2.09 2.20 1shyA1 GLU 526 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 1shyA1 GLU 526 HG2 0.03 0.07 0.07 -0.04 2.34 2.46 1shyA1 GLU 526 HG3 0.05 -0.00 0.04 -0.04 2.34 2.38 1shyA1 SER 527 H 0.09 0.02 -0.47 -0.55 8.46 7.55 1shyA1 SER 527 HA -0.15 0.20 0.93 -0.75 4.49 4.71 1shyA1 SER 527 HB2 -0.12 -0.04 0.02 -0.04 3.95 3.76 1shyA1 SER 527 HB3 -0.60 0.02 0.15 -0.04 3.93 3.46 1shyA1 TRP 528 H 0.14 0.73 0.10 -0.55 7.97 8.40 1shyA1 TRP 528 HA 0.00 0.47 1.23 -0.75 4.62 5.57 1shyA1 TRP 528 HB2 -0.03 -0.16 0.06 -0.04 3.23 3.06 1shyA1 TRP 528 HB3 -0.04 0.01 -0.14 -0.04 3.23 3.02 1shyA1 TRP 528 HD1 -0.03 -0.16 -0.16 -0.04 7.22 6.83 1shyA1 TRP 528 HE1 -0.04 0.08 -0.04 -0.04 10.20 10.16 1shyA1 TRP 528 HE3 -0.05 0.00 -0.46 -0.04 7.59 7.05 1shyA1 TRP 528 HZ2 -0.05 0.05 -0.08 -0.04 7.44 7.32 1shyA1 TRP 528 HZ3 -0.05 0.07 -0.44 -0.04 7.13 6.67 1shyA1 TRP 528 HH2 -0.04 -0.02 -0.14 -0.04 7.19 6.94 1shyA1 VAL 529 H 0.20 0.65 0.29 -0.55 8.24 8.83 1shyA1 VAL 529 HA 0.17 0.23 1.14 -0.75 4.13 4.92 1shyA1 VAL 529 HB 0.15 -0.04 0.07 -0.04 2.12 2.25 1shyA1 VAL 529 HG13 0.16 0.02 -0.36 -0.04 0.97 0.75 1shyA1 VAL 529 HG23 0.11 -0.00 -0.20 -0.04 0.95 0.82 1shyA1 LEU 530 H 0.15 0.60 0.35 -0.55 8.37 8.93 1shyA1 LEU 530 HA 0.14 0.09 0.90 -0.75 4.35 4.72 1shyA1 LEU 530 HB2 0.06 -0.04 0.08 -0.04 1.64 1.71 1shyA1 LEU 530 HB3 0.10 0.01 0.21 -0.04 1.64 1.91 1shyA1 LEU 530 HG 0.12 0.09 -0.26 -0.04 1.64 1.56 1shyA1 LEU 530 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.97 1shyA1 LEU 530 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1shyA1 THR 531 H 0.15 0.52 0.40 -0.55 8.28 8.80 1shyA1 THR 531 HA 0.13 0.20 0.79 -0.75 4.39 4.75 1shyA1 THR 531 HB 0.14 0.03 -0.22 -0.04 4.32 4.23 1shyA1 THR 531 HG23 0.23 0.03 -0.11 -0.04 1.22 1.32 1shyA1 ALA 532 H 0.07 0.16 0.23 -0.55 8.40 8.32 1shyA1 ALA 532 HA 0.06 0.35 1.04 -0.75 4.34 5.04 1shyA1 ALA 532 HB3 0.05 -0.02 0.10 -0.04 1.41 1.49 1shyA1 ARG 533 H 0.03 0.40 0.29 -0.55 8.46 8.62 1shyA1 ARG 533 HA 0.16 0.12 0.24 -0.75 4.34 4.11 1shyA1 ARG 533 HB2 0.19 0.02 0.00 -0.04 1.90 2.08 1shyA1 ARG 533 HB3 0.05 0.08 -0.11 -0.04 1.80 1.79 1shyA1 ARG 533 HG2 0.04 -0.17 0.13 -0.04 1.67 1.62 1shyA1 ARG 533 HG3 0.11 0.00 -0.21 -0.04 1.67 1.53 1shyA1 ARG 533 HD2 0.10 0.09 0.03 -0.04 3.22 3.40 1shyA1 ARG 533 HD3 0.02 -0.01 0.13 -0.04 3.22 3.32 1shyA1 GLN 534 H 0.01 0.06 0.00 -0.55 8.47 7.99 1shyA1 GLN 534 HA 0.02 0.10 0.34 -0.75 4.36 4.06 1shyA1 GLN 534 HB2 -0.07 -0.05 0.02 -0.04 2.15 2.01 1shyA1 GLN 534 HB3 -0.04 0.02 0.15 -0.04 2.02 2.11 1shyA1 GLN 534 HG2 -0.17 -0.00 0.09 -0.04 2.40 2.28 1shyA1 GLN 534 HG3 -0.05 0.05 0.08 -0.04 2.39 2.43 1shyA1 GLN 534 HE21 -0.06 0.01 0.08 -0.04 6.97 6.97 1shyA1 GLN 534 HE22 -0.07 0.04 0.05 -0.04 7.69 7.68 1shyA1 CYS 535 H -0.06 0.26 -1.32 -0.55 8.50 6.83 1shyA1 CYS 535 HA -0.17 0.16 0.75 -0.75 4.58 4.56 1shyA1 CYS 535 HB2 -0.76 0.23 -0.02 -0.04 2.97 2.38 1shyA1 CYS 535 HB3 -0.60 -0.07 0.03 -0.04 2.97 2.29 1shyA1 PHE 536 H 0.07 0.33 -0.19 -0.55 8.34 7.99 1shyA1 PHE 536 HA 0.21 0.15 0.91 -0.75 4.62 5.14 1shyA1 PHE 536 HB2 0.06 0.02 0.12 -0.04 3.15 3.30 1shyA1 PHE 536 HB3 0.04 0.10 -0.02 -0.04 3.06 3.14 1shyA1 PHE 536 HD2 -0.61 0.04 -0.07 -0.04 7.28 6.60 1shyA1 PHE 536 HE2 -0.28 0.00 -0.19 -0.04 7.38 6.87 1shyA1 PHE 536 HZ -0.11 -0.01 -0.17 -0.04 7.32 6.99 1shyA1 PRO 537 HA -0.02 0.08 0.50 -0.51 4.44 4.49 1shyA1 PRO 537 HB2 -0.64 -0.04 -0.01 -0.04 2.28 1.55 1shyA1 PRO 537 HB3 -0.21 0.01 0.04 -0.04 2.02 1.81 1shyA1 PRO 537 HG2 -0.72 0.03 -0.00 -0.04 2.03 1.30 1shyA1 PRO 537 HG3 -0.22 0.06 -0.07 -0.04 2.03 1.77 1shyA1 PRO 537 HD2 -0.45 -0.01 0.14 -0.04 3.68 3.32 1shyA1 PRO 537 HD3 -0.12 0.35 -0.24 -0.04 3.65 3.60 1shyA1 SER 538 H -0.04 0.08 -0.07 -0.55 8.46 7.89 1shyA1 SER 538 HA 0.12 0.07 0.58 -0.75 4.49 4.51 1shyA1 SER 538 HB2 0.19 0.00 0.06 -0.04 3.95 4.16 1shyA1 SER 538 HB3 0.33 0.09 -0.21 -0.04 3.93 4.10 1shyA1 ARG 539 H 0.13 0.04 0.16 -0.55 8.46 8.24 1shyA1 ARG 539 HA 0.16 0.27 0.75 -0.75 4.34 4.77 1shyA1 ARG 539 HB2 0.08 0.00 0.09 -0.04 1.90 2.02 1shyA1 ARG 539 HB3 0.07 -0.03 -0.02 -0.04 1.80 1.78 1shyA1 ARG 539 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1shyA1 ARG 539 HG3 0.04 -0.03 0.03 -0.04 1.67 1.67 1shyA1 ARG 539 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 1shyA1 ARG 539 HD3 0.11 0.08 0.14 -0.04 3.22 3.51 1shyA1 ASP 540 H 0.15 -0.02 0.10 -0.55 8.40 8.08 1shyA1 ASP 540 HA 0.11 0.11 0.49 -0.75 4.63 4.58 1shyA1 ASP 540 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 1shyA1 ASP 540 HB3 0.11 -0.01 0.22 -0.04 2.70 2.97 1shyA1 LEU 541 H 0.13 0.23 0.19 -0.55 8.37 8.37 1shyA1 LEU 541 HA 0.46 0.09 0.24 -0.75 4.35 4.39 1shyA1 LEU 541 HB2 0.09 0.03 0.03 -0.04 1.64 1.75 1shyA1 LEU 541 HB3 0.11 0.06 0.08 -0.04 1.64 1.85 1shyA1 LEU 541 HG 0.05 0.01 0.02 -0.04 1.64 1.68 1shyA1 LEU 541 HD13 -0.02 -0.01 -0.35 -0.04 0.93 0.51 1shyA1 LEU 541 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.58 1shyA1 LYS 542 H 0.12 -0.03 -0.40 -0.55 8.42 7.55 1shyA1 LYS 542 HA 0.08 0.13 0.58 -0.75 4.32 4.36 1shyA1 LYS 542 HB2 0.06 -0.10 0.06 -0.04 1.87 1.85 1shyA1 LYS 542 HB3 0.03 0.04 -0.06 -0.04 1.79 1.77 1shyA1 LYS 542 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 1shyA1 LYS 542 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 1shyA1 LYS 542 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 1shyA1 LYS 542 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1shyA1 LYS 542 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1shyA1 LYS 542 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1shyA1 ASP 543 H 0.08 0.25 -0.11 -0.55 8.40 8.06 1shyA1 ASP 543 HA -0.10 0.05 0.27 -0.75 4.63 4.09 1shyA1 ASP 543 HB2 -0.18 0.12 0.09 -0.04 2.71 2.71 1shyA1 ASP 543 HB3 -0.44 -0.15 0.16 -0.04 2.70 2.23 1shyA1 TYR 544 H 0.30 0.15 -0.61 -0.55 8.29 7.58 1shyA1 TYR 544 HA 0.10 0.42 1.15 -0.75 4.56 5.48 1shyA1 TYR 544 HB2 0.16 0.03 -0.03 -0.04 3.06 3.17 1shyA1 TYR 544 HB3 0.16 -0.07 0.04 -0.04 2.98 3.08 1shyA1 TYR 544 HD2 0.17 -0.01 -0.16 -0.04 7.15 7.11 1shyA1 TYR 544 HE2 0.11 0.10 -0.20 -0.04 6.85 6.82 1shyA1 GLU 545 H 0.27 0.25 0.25 -0.55 8.60 8.81 1shyA1 GLU 545 HA 0.18 0.10 0.67 -0.75 4.29 4.49 1shyA1 GLU 545 HB2 0.17 0.14 -0.34 -0.04 2.09 2.02 1shyA1 GLU 545 HB3 0.21 -0.02 -0.06 -0.04 1.99 2.09 1shyA1 GLU 545 HG2 0.63 -0.05 -0.26 -0.04 2.34 2.62 1shyA1 GLU 545 HG3 0.22 0.01 -0.13 -0.04 2.34 2.40 1shyA1 ALA 546 H 0.20 0.75 0.28 -0.55 8.40 9.08 1shyA1 ALA 546 HA 0.20 0.27 1.12 -0.75 4.34 5.17 1shyA1 ALA 546 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.47 1shyA1 TRP 547 H 0.33 0.52 0.28 -0.55 7.97 8.55 1shyA1 TRP 547 HA -0.01 0.21 0.91 -0.75 4.62 4.98 1shyA1 TRP 547 HB2 -0.11 -0.02 0.14 -0.04 3.23 3.19 1shyA1 TRP 547 HB3 -0.09 -0.02 -0.06 -0.04 3.23 3.01 1shyA1 TRP 547 HD1 -0.01 -0.16 -0.53 -0.04 7.22 6.48 1shyA1 TRP 547 HE1 -0.01 -0.00 -0.16 -0.04 10.20 9.98 1shyA1 TRP 547 HE3 -0.15 -0.07 -0.13 -0.04 7.59 7.21 1shyA1 TRP 547 HZ2 -0.03 -0.00 -0.07 -0.04 7.44 7.30 1shyA1 TRP 547 HZ3 -0.08 -0.02 -0.40 -0.04 7.13 6.59 1shyA1 TRP 547 HH2 -0.03 0.01 -0.07 -0.04 7.19 7.07 1shyA1 LEU 548 H 0.08 0.49 0.38 -0.55 8.37 8.77 1shyA1 LEU 548 HA 0.14 0.22 0.94 -0.75 4.35 4.90 1shyA1 LEU 548 HB2 0.05 0.04 0.14 -0.04 1.64 1.84 1shyA1 LEU 548 HB3 0.08 -0.00 0.02 -0.04 1.64 1.70 1shyA1 LEU 548 HG 0.07 -0.02 -0.09 -0.04 1.64 1.56 1shyA1 LEU 548 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1shyA1 LEU 548 HD23 0.13 0.06 -0.43 -0.04 0.89 0.60 1shyA1 GLY 549 H 0.11 0.34 0.16 -0.55 8.43 8.48 1shyA1 GLY 549 HA2 0.10 0.22 0.27 -0.51 4.01 4.08 1shyA1 GLY 549 HA3 0.09 0.03 0.19 -0.51 4.01 3.81 1shyA1 ILE 550 H 0.16 0.20 -0.16 -0.55 8.25 7.89 1shyA1 ILE 550 HA 0.07 0.14 0.81 -0.75 4.18 4.45 1shyA1 ILE 550 HB 0.07 -0.14 -0.01 -0.04 1.89 1.77 1shyA1 ILE 550 HG12 0.03 0.07 -0.26 -0.04 1.49 1.28 1shyA1 ILE 550 HG13 0.16 -0.03 -0.42 -0.04 1.21 0.88 1shyA1 ILE 550 HG23 0.15 0.05 -0.31 -0.04 0.93 0.79 1shyA1 ILE 550 HD13 -0.65 0.01 -0.29 -0.04 0.88 -0.09 1shyA1 HIS 551 H 0.20 -0.09 0.12 -0.55 8.41 8.10 1shyA1 HIS 551 HA 0.28 0.21 0.81 -0.75 4.63 5.18 1shyA1 HIS 551 HB2 0.06 0.01 -0.15 -0.04 3.26 3.14 1shyA1 HIS 551 HB3 0.07 -0.07 -0.00 -0.04 3.20 3.14 1shyA1 HIS 551 HD2 0.07 -0.12 0.12 -0.04 6.97 6.99 1shyA1 HIS 551 HE1 0.02 0.26 -0.23 -0.04 7.75 7.75 1shyA1 ASP 552 H 0.13 -0.07 0.13 -0.55 8.40 8.05 1shyA1 ASP 552 HA 0.06 0.36 0.73 -0.75 4.63 5.03 1shyA1 ASP 552 HB2 -0.01 0.06 0.08 -0.04 2.71 2.79 1shyA1 ASP 552 HB3 0.02 -0.26 0.16 -0.04 2.70 2.59 1shyA1 VAL 553 H -0.09 1.06 0.29 -0.55 8.24 8.95 1shyA1 VAL 553 HA -1.43 0.03 0.29 -0.75 4.13 2.26 1shyA1 VAL 553 HB -0.29 0.17 0.19 -0.04 2.12 2.15 1shyA1 VAL 553 HG13 -0.50 -0.01 -0.04 -0.04 0.97 0.37 1shyA1 VAL 553 HG23 -0.84 0.01 0.04 -0.04 0.95 0.12 1shyA1 HIS 554 H -0.13 -0.04 -0.53 -0.55 8.41 7.17 1shyA1 HIS 554 HA -0.18 0.25 0.76 -0.75 4.63 4.72 1shyA1 HIS 554 HB2 -0.06 -0.09 0.01 -0.04 3.26 3.08 1shyA1 HIS 554 HB3 -0.01 0.04 0.13 -0.04 3.20 3.32 1shyA1 HIS 554 HD2 -0.10 0.07 0.02 -0.04 6.97 6.91 1shyA1 HIS 554 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 1shyA1 GLY 555 H 0.00 1.22 -0.02 -0.55 8.43 9.09 1shyA1 GLY 555 HA2 0.11 -0.08 0.33 -0.51 4.01 3.87 1shyA1 GLY 555 HA3 0.24 0.17 0.33 -0.51 4.01 4.25 1shyA1 ARG 556 H 0.06 -0.01 -0.27 -0.55 8.46 7.68 1shyA1 ARG 556 HA 0.02 0.18 0.09 -0.75 4.34 3.89 1shyA1 ARG 556 HB2 0.01 -0.09 0.07 -0.04 1.90 1.85 1shyA1 ARG 556 HB3 -0.00 0.05 -0.03 -0.04 1.80 1.78 1shyA1 ARG 556 HG2 0.01 0.07 -0.05 -0.04 1.67 1.67 1shyA1 ARG 556 HG3 0.06 -0.04 -0.12 -0.04 1.67 1.53 1shyA1 ARG 556 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1shyA1 ARG 556 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 1shyA1 GLY 557 H 0.01 -0.04 -0.03 -0.55 8.43 7.82 1shyA1 GLY 557 HA2 -0.01 0.15 0.54 -0.51 4.01 4.18 1shyA1 GLY 557 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1shyA1 ASP 558 H -0.01 0.39 -0.52 -0.55 8.40 7.71 1shyA1 ASP 558 HA -0.09 0.14 0.23 -0.75 4.63 4.15 1shyA1 ASP 558 HB2 -0.05 0.10 0.25 -0.04 2.71 2.97 1shyA1 ASP 558 HB3 -0.12 0.08 -0.02 -0.04 2.70 2.61 1shyA1 GLU 559 H -0.07 0.28 0.25 -0.55 8.60 8.51 1shyA1 GLU 559 HA -0.09 0.19 0.74 -0.75 4.29 4.38 1shyA1 GLU 559 HB2 -0.06 0.01 0.01 -0.04 2.09 2.02 1shyA1 GLU 559 HB3 -0.06 0.05 0.11 -0.04 1.99 2.04 1shyA1 GLU 559 HG2 -0.05 -0.05 0.19 -0.04 2.34 2.39 1shyA1 GLU 559 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.32 1shyA1 LYS 560 H -0.10 0.06 0.10 -0.55 8.42 7.92 1shyA1 LYS 560 HA -0.06 0.18 0.42 -0.75 4.32 4.10 1shyA1 LYS 560 HB2 -0.07 -0.04 0.15 -0.04 1.87 1.87 1shyA1 LYS 560 HB3 -0.10 0.01 0.05 -0.04 1.79 1.71 1shyA1 LYS 560 HG2 -0.00 0.02 0.11 -0.04 1.46 1.55 1shyA1 LYS 560 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1shyA1 LYS 560 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1shyA1 LYS 560 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1shyA1 LYS 560 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1shyA1 LYS 560 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 1shyA1 CYS 561 H -0.17 -0.05 -0.66 -0.55 8.50 7.08 1shyA1 CYS 561 HA -0.09 0.18 0.95 -0.75 4.58 4.86 1shyA1 CYS 561 HB2 -0.24 0.37 -0.01 -0.04 2.97 3.05 1shyA1 CYS 561 HB3 -0.91 -0.11 0.03 -0.04 2.97 1.94 1shyA1 LYS 562 H -0.12 0.01 -0.01 -0.55 8.42 7.75 1shyA1 LYS 562 HA -0.06 0.28 0.40 -0.75 4.32 4.18 1shyA1 LYS 562 HB2 -0.13 0.23 0.25 -0.04 1.87 2.18 1shyA1 LYS 562 HB3 -0.19 -0.02 0.11 -0.04 1.79 1.65 1shyA1 LYS 562 HG2 -0.46 -0.07 -0.21 -0.04 1.46 0.68 1shyA1 LYS 562 HG3 -0.21 -0.03 -0.03 -0.04 1.46 1.15 1shyA1 LYS 562 HD2 -0.59 -0.04 -0.06 -0.04 1.69 0.95 1shyA1 LYS 562 HD3 -0.21 0.09 0.05 -0.04 1.68 1.56 1shyA1 LYS 562 HE2 -0.38 0.01 -0.01 -0.04 2.99 2.56 1shyA1 LYS 562 HE3 -0.87 -0.04 -0.08 -0.04 2.99 1.95 1shyA1 GLN 563 H -0.07 0.36 0.26 -0.55 8.47 8.48 1shyA1 GLN 563 HA -0.10 0.13 0.75 -0.75 4.36 4.39 1shyA1 GLN 563 HB2 0.01 -0.08 0.12 -0.04 2.15 2.16 1shyA1 GLN 563 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.96 1shyA1 GLN 563 HG2 -0.02 0.03 0.05 -0.04 2.40 2.41 1shyA1 GLN 563 HG3 0.00 0.22 -0.22 -0.04 2.39 2.35 1shyA1 GLN 563 HE21 0.04 0.63 0.22 -0.04 6.97 7.82 1shyA1 GLN 563 HE22 0.05 0.00 0.00 -0.04 7.69 7.71 1shyA1 VAL 564 H -0.19 0.18 0.09 -0.55 8.24 7.77 1shyA1 VAL 564 HA -0.11 0.34 1.20 -0.75 4.13 4.80 1shyA1 VAL 564 HB -0.24 0.02 -0.08 -0.04 2.12 1.77 1shyA1 VAL 564 HG13 -1.20 -0.01 -0.14 -0.04 0.97 -0.42 1shyA1 VAL 564 HG23 -0.19 -0.01 -0.03 -0.04 0.95 0.68 1shyA1 LEU 565 H 0.07 0.66 0.29 -0.55 8.37 8.85 1shyA1 LEU 565 HA 0.00 0.16 0.96 -0.75 4.35 4.72 1shyA1 LEU 565 HB2 0.04 -0.01 0.05 -0.04 1.64 1.67 1shyA1 LEU 565 HB3 0.00 0.06 -0.06 -0.04 1.64 1.60 1shyA1 LEU 565 HG 0.00 -0.10 -0.50 -0.04 1.64 1.00 1shyA1 LEU 565 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 1shyA1 LEU 565 HD23 -0.02 0.06 -0.17 -0.04 0.89 0.71 1shyA1 ASN 566 H 0.02 0.16 0.16 -0.55 8.53 8.33 1shyA1 ASN 566 HA 0.08 0.16 0.72 -0.75 4.76 4.97 1shyA1 ASN 566 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 1shyA1 ASN 566 HB3 0.04 0.08 0.05 -0.04 2.79 2.92 1shyA1 ASN 566 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1shyA1 ASN 566 HD22 0.01 0.00 0.06 -0.04 7.74 7.78 1shyA1 VAL 567 H 0.09 0.31 0.12 -0.55 8.24 8.20 1shyA1 VAL 567 HA -0.01 0.15 0.94 -0.75 4.13 4.46 1shyA1 VAL 567 HB 0.09 0.04 0.06 -0.04 2.12 2.26 1shyA1 VAL 567 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 1shyA1 VAL 567 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.80 1shyA1 SER 568 H -0.09 0.65 0.33 -0.55 8.46 8.80 1shyA1 SER 568 HA -0.02 0.15 0.71 -0.75 4.49 4.58 1shyA1 SER 568 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.82 1shyA1 SER 568 HB3 -0.07 -0.06 -0.16 -0.04 3.93 3.59 1shyA1 GLN 569 H -0.10 0.38 0.20 -0.55 8.47 8.41 1shyA1 GLN 569 HA -0.01 0.14 0.74 -0.75 4.36 4.47 1shyA1 GLN 569 HB2 -0.10 -0.08 -0.05 -0.04 2.15 1.88 1shyA1 GLN 569 HB3 0.07 0.05 -0.16 -0.04 2.02 1.93 1shyA1 GLN 569 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 1shyA1 GLN 569 HG3 -0.01 0.22 -0.18 -0.04 2.39 2.38 1shyA1 GLN 569 HE21 0.19 0.02 -0.07 -0.04 6.97 7.07 1shyA1 GLN 569 HE22 0.21 0.01 -0.11 -0.04 7.69 7.76 1shyA1 LEU 570 H 0.00 0.23 0.14 -0.55 8.37 8.19 1shyA1 LEU 570 HA -0.12 0.22 0.86 -0.75 4.35 4.56 1shyA1 LEU 570 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.56 1shyA1 LEU 570 HB3 -0.13 -0.01 -0.08 -0.04 1.64 1.38 1shyA1 LEU 570 HG -0.91 0.03 -0.11 -0.04 1.64 0.61 1shyA1 LEU 570 HD13 -0.37 0.05 -0.29 -0.04 0.93 0.28 1shyA1 LEU 570 HD23 -0.87 0.01 -0.10 -0.04 0.89 -0.12 1shyA1 VAL 571 H 0.10 0.75 0.14 -0.55 8.24 8.68 1shyA1 VAL 571 HA 0.21 0.18 1.01 -0.75 4.13 4.78 1shyA1 VAL 571 HB 0.17 -0.04 0.12 -0.04 2.12 2.33 1shyA1 VAL 571 HG13 0.28 0.02 -0.11 -0.04 0.97 1.12 1shyA1 VAL 571 HG23 0.22 0.01 -0.19 -0.04 0.95 0.95 1shyA1 TYR 572 H 0.42 0.16 0.02 -0.55 8.29 8.34 1shyA1 TYR 572 HA 0.04 0.05 0.60 -0.75 4.56 4.50 1shyA1 TYR 572 HB2 -0.03 -0.06 0.08 -0.04 3.06 3.01 1shyA1 TYR 572 HB3 -0.07 0.18 0.01 -0.04 2.98 3.06 1shyA1 TYR 572 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1shyA1 TYR 572 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.71 1shyA1 GLY 573 H -0.18 0.53 0.15 -0.55 8.43 8.39 1shyA1 GLY 573 HA2 -1.63 0.08 0.51 -0.51 4.01 2.46 1shyA1 GLY 573 HA3 -1.38 -0.08 0.26 -0.51 4.01 2.30 1shyA1 PRO 574 HA -0.25 0.05 0.32 -0.51 4.44 4.05 1shyA1 PRO 574 HB2 -0.12 -0.09 -0.01 -0.04 2.28 2.02 1shyA1 PRO 574 HB3 -0.08 -0.00 0.10 -0.04 2.02 1.99 1shyA1 PRO 574 HG2 -0.18 0.03 0.09 -0.04 2.03 1.92 1shyA1 PRO 574 HG3 -0.36 0.07 0.11 -0.04 2.03 1.81 1shyA1 PRO 574 HD2 -1.46 0.06 0.17 -0.04 3.68 2.41 1shyA1 PRO 574 HD3 -1.91 0.19 0.17 -0.04 3.65 2.05 1shyA1 GLU 575 H -0.08 0.07 0.14 -0.55 8.60 8.18 1shyA1 GLU 575 HA -0.06 0.15 0.24 -0.75 4.29 3.87 1shyA1 GLU 575 HB2 -0.04 -0.03 0.16 -0.04 2.09 2.14 1shyA1 GLU 575 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.95 1shyA1 GLU 575 HG2 -0.03 0.08 0.05 -0.04 2.34 2.39 1shyA1 GLU 575 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 1shyA1 GLY 576 H 0.01 -0.04 -0.11 -0.55 8.43 7.74 1shyA1 GLY 576 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 1shyA1 GLY 576 HA3 0.07 -0.09 0.28 -0.51 4.01 3.76 1shyA1 SER 577 H -0.08 0.11 -0.24 -0.55 8.46 7.70 1shyA1 SER 577 HA 0.01 -0.03 0.11 -0.75 4.49 3.83 1shyA1 SER 577 HB2 -0.48 -0.14 0.10 -0.04 3.95 3.39 1shyA1 SER 577 HB3 -0.90 -0.04 0.04 -0.04 3.93 2.99 1shyA1 ASP 578 H -0.04 0.08 0.11 -0.55 8.40 8.01 1shyA1 ASP 578 HA -0.02 0.33 0.86 -0.75 4.63 5.04 1shyA1 ASP 578 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 1shyA1 ASP 578 HB3 -0.01 -0.23 0.30 -0.04 2.70 2.72 1shyA1 LEU 579 H -0.19 0.02 -0.17 -0.55 8.37 7.48 1shyA1 LEU 579 HA 0.02 0.23 0.70 -0.75 4.35 4.54 1shyA1 LEU 579 HB2 -0.37 -0.06 0.06 -0.04 1.64 1.24 1shyA1 LEU 579 HB3 0.09 0.06 -0.04 -0.04 1.64 1.71 1shyA1 LEU 579 HG -0.18 -0.09 -0.01 -0.04 1.64 1.32 1shyA1 LEU 579 HD13 0.15 0.01 -0.05 -0.04 0.93 0.99 1shyA1 LEU 579 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 1shyA1 VAL 580 H 0.08 0.80 0.33 -0.55 8.24 8.90 1shyA1 VAL 580 HA 0.07 0.09 0.39 -0.75 4.13 3.93 1shyA1 VAL 580 HB -0.56 -0.01 0.00 -0.04 2.12 1.51 1shyA1 VAL 580 HG13 0.03 0.00 -0.49 -0.04 0.97 0.47 1shyA1 VAL 580 HG23 -0.35 -0.02 -0.41 -0.04 0.95 0.13 1shyA1 LEU 581 H 0.23 0.78 0.22 -0.55 8.37 9.05 1shyA1 LEU 581 HA 0.18 0.15 0.93 -0.75 4.35 4.87 1shyA1 LEU 581 HB2 -0.04 0.06 0.12 -0.04 1.64 1.75 1shyA1 LEU 581 HB3 -0.02 0.03 -0.13 -0.04 1.64 1.49 1shyA1 LEU 581 HG 0.02 -0.09 -0.15 -0.04 1.64 1.39 1shyA1 LEU 581 HD13 -1.09 -0.00 -0.06 -0.04 0.93 -0.26 1shyA1 LEU 581 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.67 1shyA1 MET 582 H 0.26 0.71 0.31 -0.55 8.47 9.21 1shyA1 MET 582 HA 0.06 0.24 0.82 -0.75 4.52 4.89 1shyA1 MET 582 HB2 0.17 0.06 0.08 -0.04 2.15 2.42 1shyA1 MET 582 HB3 0.12 -0.14 0.13 -0.04 2.03 2.10 1shyA1 MET 582 HG2 0.03 -0.02 -0.17 -0.04 2.63 2.43 1shyA1 MET 582 HG3 -0.01 0.04 -0.03 -0.04 2.56 2.52 1shyA1 MET 582 HE3 0.14 -0.01 -0.15 -0.04 2.10 2.04 1shyA1 LYS 583 H -0.13 0.53 0.28 -0.55 8.42 8.55 1shyA1 LYS 583 HA -1.12 0.40 1.00 -0.75 4.32 3.85 1shyA1 LYS 583 HB2 -0.55 -0.02 0.06 -0.04 1.87 1.32 1shyA1 LYS 583 HB3 -0.40 -0.15 -0.01 -0.04 1.79 1.19 1shyA1 LYS 583 HG2 -2.30 0.15 0.08 -0.04 1.46 -0.65 1shyA1 LYS 583 HG3 -0.94 -0.01 -0.05 -0.04 1.46 0.42 1shyA1 LYS 583 HD2 -0.33 -0.10 -0.16 -0.04 1.69 1.07 1shyA1 LYS 583 HD3 -0.52 0.13 0.01 -0.04 1.68 1.26 1shyA1 LYS 583 HE2 -0.18 -0.03 -0.02 -0.04 2.99 2.72 1shyA1 LYS 583 HE3 -0.12 0.03 -0.04 -0.04 2.99 2.82 1shyA1 LEU 584 H -0.38 0.44 0.17 -0.55 8.37 8.05 1shyA1 LEU 584 HA -0.10 0.10 1.12 -0.75 4.35 4.71 1shyA1 LEU 584 HB2 -0.06 0.17 -0.09 -0.04 1.64 1.62 1shyA1 LEU 584 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.52 1shyA1 LEU 584 HG -0.12 -0.01 -0.17 -0.04 1.64 1.30 1shyA1 LEU 584 HD13 -0.10 0.02 0.06 -0.04 0.93 0.86 1shyA1 LEU 584 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 1shyA1 ALA 585 H -0.05 0.67 0.16 -0.55 8.40 8.64 1shyA1 ALA 585 HA -0.08 0.01 0.28 -0.75 4.34 3.80 1shyA1 ALA 585 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 1shyA1 ARG 586 H -0.09 0.34 0.19 -0.55 8.46 8.34 1shyA1 ARG 586 HA -0.04 -0.03 0.40 -0.75 4.34 3.91 1shyA1 ARG 586 HB2 -0.03 -0.08 0.28 -0.04 1.90 2.03 1shyA1 ARG 586 HB3 -0.03 0.30 0.16 -0.04 1.80 2.19 1shyA1 ARG 586 HG2 -0.02 0.02 -0.44 -0.04 1.67 1.18 1shyA1 ARG 586 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.55 1shyA1 ARG 586 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.07 1shyA1 ARG 586 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1shyA1 PRO 587 HA -0.05 0.13 0.51 -0.51 4.44 4.52 1shyA1 PRO 587 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1shyA1 PRO 587 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.89 1shyA1 PRO 587 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.01 1shyA1 PRO 587 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.95 1shyA1 PRO 587 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 1shyA1 PRO 587 HD3 -0.04 0.06 0.19 -0.04 3.65 3.81 1shyA1 ALA 588 H -0.00 0.54 0.32 -0.55 8.40 8.70 1shyA1 ALA 588 HA 0.01 0.06 0.60 -0.75 4.34 4.25 1shyA1 ALA 588 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 1shyA1 VAL 589 H 0.02 0.17 0.09 -0.55 8.24 7.96 1shyA1 VAL 589 HA 0.02 0.11 0.74 -0.75 4.13 4.25 1shyA1 VAL 589 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1shyA1 VAL 589 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1shyA1 VAL 589 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1shyA1 LEU 590 H 0.02 0.14 0.06 -0.55 8.37 8.04 1shyA1 LEU 590 HA 0.04 0.16 0.59 -0.75 4.35 4.39 1shyA1 LEU 590 HB2 0.03 -0.08 0.21 -0.04 1.64 1.76 1shyA1 LEU 590 HB3 0.04 0.25 0.10 -0.04 1.64 1.98 1shyA1 LEU 590 HG 0.04 -0.00 -0.03 -0.04 1.64 1.61 1shyA1 LEU 590 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.88 1shyA1 LEU 590 HD23 0.06 -0.02 -0.44 -0.04 0.89 0.45 1shyA1 ASP 591 H 0.04 0.18 0.17 -0.55 8.40 8.25 1shyA1 ASP 591 HA -0.01 0.20 0.84 -0.75 4.63 4.91 1shyA1 ASP 591 HB2 -0.04 -0.35 0.30 -0.04 2.71 2.58 1shyA1 ASP 591 HB3 0.03 0.09 0.13 -0.04 2.70 2.91 1shyA1 ASP 592 H -0.24 0.12 0.15 -0.55 8.40 7.89 1shyA1 ASP 592 HA -0.16 0.19 0.59 -0.75 4.63 4.49 1shyA1 ASP 592 HB2 -0.81 -0.01 0.06 -0.04 2.71 1.91 1shyA1 ASP 592 HB3 -0.36 0.02 0.04 -0.04 2.70 2.36 1shyA1 PHE 593 H -0.22 0.00 -0.02 -0.55 8.34 7.54 1shyA1 PHE 593 HA -0.03 0.12 0.47 -0.75 4.62 4.42 1shyA1 PHE 593 HB2 -0.00 0.10 0.05 -0.04 3.15 3.25 1shyA1 PHE 593 HB3 -0.01 0.02 0.00 -0.04 3.06 3.03 1shyA1 PHE 593 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 1shyA1 PHE 593 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 1shyA1 PHE 593 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 1shyA1 VAL 594 H 0.08 -0.01 -0.31 -0.55 8.24 7.44 1shyA1 VAL 594 HA 0.08 0.33 1.04 -0.75 4.13 4.83 1shyA1 VAL 594 HB 0.07 -0.03 0.14 -0.04 2.12 2.26 1shyA1 VAL 594 HG13 0.08 0.01 -0.22 -0.04 0.97 0.79 1shyA1 VAL 594 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.79 1shyA1 SER 595 H 0.10 0.50 0.07 -0.55 8.46 8.58 1shyA1 SER 595 HA 0.09 0.13 0.67 -0.75 4.49 4.63 1shyA1 SER 595 HB2 0.12 0.02 0.04 -0.04 3.95 4.09 1shyA1 SER 595 HB3 0.09 0.05 -0.26 -0.04 3.93 3.76 1shyA1 THR 596 H 0.11 0.09 0.04 -0.55 8.28 7.97 1shyA1 THR 596 HA 0.16 0.31 0.78 -0.75 4.39 4.88 1shyA1 THR 596 HB 0.07 0.12 -0.24 -0.04 4.32 4.23 1shyA1 THR 596 HG23 0.08 -0.04 -0.22 -0.04 1.22 1.00 1shyA1 ILE 597 H 0.05 0.61 0.33 -0.55 8.25 8.69 1shyA1 ILE 597 HA -0.28 0.10 0.94 -0.75 4.18 4.19 1shyA1 ILE 597 HB -0.93 -0.08 0.05 -0.04 1.89 0.89 1shyA1 ILE 597 HG12 -0.36 -0.07 0.02 -0.04 1.49 1.03 1shyA1 ILE 597 HG13 -0.45 -0.10 0.15 -0.04 1.21 0.77 1shyA1 ILE 597 HG23 -0.11 0.05 -0.00 -0.04 0.93 0.83 1shyA1 ILE 597 HD13 -1.21 -0.03 -0.28 -0.04 0.88 -0.67 1shyA1 ASP 598 H -0.20 0.22 0.24 -0.55 8.40 8.11 1shyA1 ASP 598 HA -0.04 0.13 0.57 -0.75 4.63 4.53 1shyA1 ASP 598 HB2 -0.10 0.33 0.22 -0.04 2.71 3.12 1shyA1 ASP 598 HB3 -0.05 -0.02 0.10 -0.04 2.70 2.69 1shyA1 LEU 599 H -0.01 0.23 0.22 -0.55 8.37 8.27 1shyA1 LEU 599 HA -0.04 0.19 0.83 -0.75 4.35 4.58 1shyA1 LEU 599 HB2 0.00 -0.06 0.04 -0.04 1.64 1.58 1shyA1 LEU 599 HB3 0.01 0.12 -0.05 -0.04 1.64 1.68 1shyA1 LEU 599 HG -0.08 0.08 -0.17 -0.04 1.64 1.43 1shyA1 LEU 599 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.51 1shyA1 LEU 599 HD23 -0.03 0.00 0.03 -0.04 0.89 0.85 1shyA1 PRO 600 HA 0.02 0.03 0.49 -0.51 4.44 4.46 1shyA1 PRO 600 HB2 0.05 0.10 -0.09 -0.04 2.28 2.30 1shyA1 PRO 600 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1shyA1 PRO 600 HG2 0.02 -0.08 0.04 -0.04 2.03 1.97 1shyA1 PRO 600 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 1shyA1 PRO 600 HD2 0.04 0.06 0.06 -0.04 3.68 3.80 1shyA1 PRO 600 HD3 -0.01 0.34 0.23 -0.04 3.65 4.18 1shyA1 ASN 601 H 0.06 0.06 0.15 -0.55 8.53 8.26 1shyA1 ASN 601 HA 0.09 0.18 0.77 -0.75 4.76 5.05 1shyA1 ASN 601 HB2 0.06 -0.01 0.15 -0.04 2.88 3.04 1shyA1 ASN 601 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.71 1shyA1 ASN 601 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 1shyA1 ASN 601 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 1shyA1 TYR 602 H 0.17 0.13 0.11 -0.55 8.29 8.15 1shyA1 TYR 602 HA 0.04 0.13 0.21 -0.75 4.56 4.19 1shyA1 TYR 602 HB2 0.02 -0.05 0.12 -0.04 3.06 3.11 1shyA1 TYR 602 HB3 -0.00 -0.06 0.17 -0.04 2.98 3.05 1shyA1 TYR 602 HD2 -0.02 0.06 0.04 -0.04 7.15 7.18 1shyA1 TYR 602 HE2 -0.16 0.08 0.02 -0.04 6.85 6.75 1shyA1 GLY 603 H -0.10 -0.00 -0.07 -0.55 8.43 7.71 1shyA1 GLY 603 HA2 -0.57 0.11 0.27 -0.51 4.01 3.32 1shyA1 GLY 603 HA3 -0.25 -0.05 0.28 -0.51 4.01 3.49 1shyA1 SER 604 H -0.04 0.19 -0.39 -0.55 8.46 7.67 1shyA1 SER 604 HA -0.02 -0.09 0.16 -0.75 4.49 3.79 1shyA1 SER 604 HB2 0.01 0.10 0.10 -0.04 3.95 4.12 1shyA1 SER 604 HB3 0.03 -0.14 0.12 -0.04 3.93 3.89 1shyA1 THR 605 H -0.00 0.03 0.14 -0.55 8.28 7.90 1shyA1 THR 605 HA -0.02 0.24 0.88 -0.75 4.39 4.73 1shyA1 THR 605 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1shyA1 THR 605 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1shyA1 ILE 606 H -0.01 0.25 0.15 -0.55 8.25 8.09 1shyA1 ILE 606 HA -0.02 0.14 0.43 -0.75 4.18 3.97 1shyA1 ILE 606 HB -0.03 0.10 -0.10 -0.04 1.89 1.83 1shyA1 ILE 606 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.31 1shyA1 ILE 606 HG13 -0.03 0.01 -0.39 -0.04 1.21 0.76 1shyA1 ILE 606 HG23 -0.06 0.01 0.03 -0.04 0.93 0.87 1shyA1 ILE 606 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.83 1shyA1 PRO 607 HA 0.01 0.02 0.51 -0.51 4.44 4.46 1shyA1 PRO 607 HB2 0.01 0.15 -0.03 -0.04 2.28 2.38 1shyA1 PRO 607 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1shyA1 PRO 607 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 1shyA1 PRO 607 HG3 0.02 0.02 0.03 -0.04 2.03 2.05 1shyA1 PRO 607 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 1shyA1 PRO 607 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 1shyA1 GLU 608 H 0.01 0.05 0.16 -0.55 8.60 8.27 1shyA1 GLU 608 HA 0.02 0.14 0.41 -0.75 4.29 4.10 1shyA1 GLU 608 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 1shyA1 GLU 608 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1shyA1 GLU 608 HG2 0.01 0.05 0.16 -0.04 2.34 2.52 1shyA1 GLU 608 HG3 0.01 0.04 -0.10 -0.04 2.34 2.25 1shyA1 LYS 609 H 0.04 0.77 0.31 -0.55 8.42 8.99 1shyA1 LYS 609 HA 0.12 -0.02 0.30 -0.75 4.32 3.97 1shyA1 LYS 609 HB2 0.00 0.09 -0.35 -0.04 1.87 1.58 1shyA1 LYS 609 HB3 -0.00 -0.00 0.19 -0.04 1.79 1.94 1shyA1 LYS 609 HG2 -0.13 0.00 0.01 -0.04 1.46 1.30 1shyA1 LYS 609 HG3 -0.07 0.00 0.03 -0.04 1.46 1.38 1shyA1 LYS 609 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1shyA1 LYS 609 HD3 -0.02 -0.01 -0.18 -0.04 1.68 1.44 1shyA1 LYS 609 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 1shyA1 LYS 609 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1shyA1 THR 610 H 0.05 0.19 -0.43 -0.55 8.28 7.54 1shyA1 THR 610 HA 0.06 0.08 0.66 -0.75 4.39 4.43 1shyA1 THR 610 HB -0.00 -0.10 0.08 -0.04 4.32 4.26 1shyA1 THR 610 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 1shyA1 SER 611 H 0.04 0.13 0.24 -0.55 8.46 8.32 1shyA1 SER 611 HA -0.26 0.11 0.54 -0.75 4.49 4.13 1shyA1 SER 611 HB2 -0.31 0.01 0.09 -0.04 3.95 3.71 1shyA1 SER 611 HB3 0.04 0.01 0.14 -0.04 3.93 4.08 1shyA1 CYS 612 H -0.24 0.63 0.45 -0.55 8.50 8.78 1shyA1 CYS 612 HA -0.05 0.17 1.00 -0.75 4.58 4.95 1shyA1 CYS 612 HB2 -0.14 -0.05 -0.20 -0.04 2.97 2.53 1shyA1 CYS 612 HB3 -0.12 -0.01 -0.13 -0.04 2.97 2.66 1shyA1 SER 613 H -0.01 0.71 0.38 -0.55 8.46 9.00 1shyA1 SER 613 HA -0.21 0.24 0.92 -0.75 4.49 4.69 1shyA1 SER 613 HB2 0.08 -0.06 0.00 -0.04 3.95 3.92 1shyA1 SER 613 HB3 -0.64 0.07 0.01 -0.04 3.93 3.33 1shyA1 VAL 614 H -0.23 0.64 0.34 -0.55 8.24 8.44 1shyA1 VAL 614 HA 0.10 0.35 0.93 -0.75 4.13 4.76 1shyA1 VAL 614 HB 0.12 0.02 0.06 -0.04 2.12 2.28 1shyA1 VAL 614 HG13 0.27 -0.01 -0.06 -0.04 0.97 1.13 1shyA1 VAL 614 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.83 1shyA1 TYR 615 H 0.20 0.33 0.21 -0.55 8.29 8.48 1shyA1 TYR 615 HA -0.13 0.42 1.11 -0.75 4.56 5.19 1shyA1 TYR 615 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 1shyA1 TYR 615 HB3 -0.26 -0.01 0.01 -0.04 2.98 2.67 1shyA1 TYR 615 HD2 -0.02 0.05 -0.19 -0.04 7.15 6.96 1shyA1 TYR 615 HE2 0.10 -0.01 -0.13 -0.04 6.85 6.76 1shyA1 GLY 616 H -0.22 0.50 0.34 -0.55 8.43 8.51 1shyA1 GLY 616 HA2 -0.18 0.06 0.65 -0.51 4.01 4.03 1shyA1 GLY 616 HA3 -0.05 0.02 0.29 -0.51 4.01 3.76 1shyA1 TRP 617 H 0.23 0.19 0.12 -0.55 7.97 7.96 1shyA1 TRP 617 HA 0.08 0.25 0.80 -0.75 4.62 5.00 1shyA1 TRP 617 HB2 -0.56 0.02 0.03 -0.04 3.23 2.68 1shyA1 TRP 617 HB3 -0.16 -0.01 0.13 -0.04 3.23 3.15 1shyA1 TRP 617 HD1 0.00 0.16 -0.17 -0.04 7.22 7.17 1shyA1 TRP 617 HE1 -0.03 0.32 -0.08 -0.04 10.20 10.37 1shyA1 TRP 617 HE3 -0.14 0.05 -0.04 -0.04 7.59 7.43 1shyA1 TRP 617 HZ2 0.02 0.02 -0.38 -0.04 7.44 7.06 1shyA1 TRP 617 HZ3 0.02 0.08 -0.35 -0.04 7.13 6.83 1shyA1 TRP 617 HH2 -0.01 0.06 -0.24 -0.04 7.19 6.96 1shyA1 GLY 618 H 0.09 -0.07 -0.29 -0.55 8.43 7.61 1shyA1 GLY 618 HA2 0.09 0.02 0.39 -0.51 4.01 4.00 1shyA1 GLY 618 HA3 -0.00 -0.02 0.09 -0.51 4.01 3.57 1shyA1 TYR 619 H 0.06 0.36 0.09 -0.55 8.29 8.26 1shyA1 TYR 619 HA -0.17 -0.00 0.04 -0.75 4.56 3.67 1shyA1 TYR 619 HB2 -0.07 0.03 0.06 -0.04 3.06 3.03 1shyA1 TYR 619 HB3 -0.09 -0.05 0.12 -0.04 2.98 2.92 1shyA1 TYR 619 HD2 -0.05 0.04 -0.09 -0.04 7.15 7.01 1shyA1 TYR 619 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.79 1shyA1 THR 620 H -0.58 -0.02 0.13 -0.55 8.28 7.27 1shyA1 THR 620 HA -0.33 0.37 0.66 -0.75 4.39 4.33 1shyA1 THR 620 HB -0.19 0.00 0.14 -0.04 4.32 4.23 1shyA1 THR 620 HG23 -0.46 0.12 -0.19 -0.04 1.22 0.64 1shyA1 GLY 621 H -1.76 0.02 0.02 -0.55 8.43 6.16 1shyA1 GLY 621 HA2 -0.53 0.02 0.27 -0.51 4.01 3.25 1shyA1 GLY 621 HA3 -0.37 0.09 0.33 -0.51 4.01 3.55 1shyA1 LEU 622 H -0.24 -0.07 -0.50 -0.55 8.37 7.02 1shyA1 LEU 622 HA -0.05 0.18 0.66 -0.75 4.35 4.39 1shyA1 LEU 622 HB2 0.00 -0.09 -0.09 -0.04 1.64 1.42 1shyA1 LEU 622 HB3 0.01 -0.07 -0.16 -0.04 1.64 1.38 1shyA1 LEU 622 HG -0.08 0.23 -0.09 -0.04 1.64 1.66 1shyA1 LEU 622 HD13 0.08 0.00 -0.05 -0.04 0.93 0.93 1shyA1 LEU 622 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1shyA1 ILE 623 H -0.00 0.15 0.11 -0.55 8.25 7.96 1shyA1 ILE 623 HA 0.02 0.09 0.43 -0.75 4.18 3.97 1shyA1 ILE 623 HB 0.01 -0.05 0.12 -0.04 1.89 1.92 1shyA1 ILE 623 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1shyA1 ILE 623 HG13 0.01 -0.00 0.09 -0.04 1.21 1.27 1shyA1 ILE 623 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1shyA1 ILE 623 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1shyA1 ASN 624 H 0.03 0.07 -0.18 -0.55 8.53 7.90 1shyA1 ASN 624 HA 0.06 0.22 0.57 -0.75 4.76 4.86 1shyA1 ASN 624 HB2 0.02 -0.04 0.09 -0.04 2.88 2.91 1shyA1 ASN 624 HB3 0.02 0.07 0.01 -0.04 2.79 2.85 1shyA1 ASN 624 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 1shyA1 ASN 624 HD22 0.02 0.05 -0.04 -0.04 7.74 7.73 1shyA1 TYR 625 H 0.17 0.23 -0.12 -0.55 8.29 8.02 1shyA1 TYR 625 HA -0.01 0.00 0.42 -0.75 4.56 4.21 1shyA1 TYR 625 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 1shyA1 TYR 625 HB3 0.02 0.04 0.11 -0.04 2.98 3.11 1shyA1 TYR 625 HD2 0.01 -0.01 -0.00 -0.04 7.15 7.11 1shyA1 TYR 625 HE2 0.05 0.12 -0.03 -0.04 6.85 6.95 1shyA1 ASP 626 H -0.09 0.14 0.22 -0.55 8.40 8.12 1shyA1 ASP 626 HA -0.12 0.17 0.51 -0.75 4.63 4.43 1shyA1 ASP 626 HB2 -0.11 -0.02 0.14 -0.04 2.71 2.69 1shyA1 ASP 626 HB3 -0.07 0.07 0.14 -0.04 2.70 2.80 1shyA1 GLY 627 H -1.49 0.11 -0.25 -0.55 8.43 6.24 1shyA1 GLY 627 HA2 -0.78 0.11 0.22 -0.51 4.01 3.04 1shyA1 GLY 627 HA3 -0.25 0.07 0.36 -0.51 4.01 3.69 1shyA1 LEU 628 H -0.31 0.01 -0.23 -0.55 8.37 7.28 1shyA1 LEU 628 HA 0.02 0.18 0.66 -0.75 4.35 4.45 1shyA1 LEU 628 HB2 -0.14 -0.06 0.02 -0.04 1.64 1.43 1shyA1 LEU 628 HB3 -0.26 0.14 0.00 -0.04 1.64 1.49 1shyA1 LEU 628 HG -0.19 -0.02 -0.10 -0.04 1.64 1.29 1shyA1 LEU 628 HD13 -0.20 0.03 -0.04 -0.04 0.93 0.68 1shyA1 LEU 628 HD23 -0.59 -0.02 -0.19 -0.04 0.89 0.05 1shyA1 LEU 629 H 0.17 0.26 0.26 -0.55 8.37 8.52 1shyA1 LEU 629 HA -0.85 0.09 0.33 -0.75 4.35 3.17 1shyA1 LEU 629 HB2 -0.16 0.03 0.15 -0.04 1.64 1.62 1shyA1 LEU 629 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 1shyA1 LEU 629 HG -0.36 0.11 -0.03 -0.04 1.64 1.32 1shyA1 LEU 629 HD13 -1.77 0.00 -0.14 -0.04 0.93 -1.02 1shyA1 LEU 629 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54 1shyA1 ARG 630 H -0.31 0.32 0.33 -0.55 8.46 8.25 1shyA1 ARG 630 HA -0.06 0.27 1.02 -0.75 4.34 4.82 1shyA1 ARG 630 HB2 -0.07 0.19 0.06 -0.04 1.90 2.04 1shyA1 ARG 630 HB3 -0.09 -0.05 -0.19 -0.04 1.80 1.42 1shyA1 ARG 630 HG2 -0.01 -0.04 -0.59 -0.04 1.67 0.99 1shyA1 ARG 630 HG3 0.06 0.02 -0.39 -0.04 1.67 1.32 1shyA1 ARG 630 HD2 0.31 -0.09 -0.11 -0.04 3.22 3.28 1shyA1 ARG 630 HD3 -0.04 0.16 -0.13 -0.04 3.22 3.17 1shyA1 VAL 631 H -0.13 0.69 0.26 -0.55 8.24 8.51 1shyA1 VAL 631 HA -0.46 0.36 1.16 -0.75 4.13 4.44 1shyA1 VAL 631 HB -0.35 -0.04 -0.16 -0.04 2.12 1.53 1shyA1 VAL 631 HG13 -0.13 0.01 -0.06 -0.04 0.97 0.74 1shyA1 VAL 631 HG23 -0.91 0.01 -0.12 -0.04 0.95 -0.11 1shyA1 ALA 632 H -0.40 0.55 0.28 -0.55 8.40 8.29 1shyA1 ALA 632 HA -0.22 0.16 1.00 -0.75 4.34 4.53 1shyA1 ALA 632 HB3 -0.10 0.01 -0.14 -0.04 1.41 1.14 1shyA1 HIS 633 H -0.06 0.18 0.16 -0.55 8.41 8.14 1shyA1 HIS 633 HA -0.15 0.29 0.93 -0.75 4.63 4.94 1shyA1 HIS 633 HB2 -0.09 -0.04 0.13 -0.04 3.26 3.22 1shyA1 HIS 633 HB3 -0.21 0.05 0.07 -0.04 3.20 3.07 1shyA1 HIS 633 HD2 -0.06 0.02 0.02 -0.04 6.97 6.90 1shyA1 HIS 633 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.56 1shyA1 LEU 634 H -0.13 0.58 0.21 -0.55 8.37 8.49 1shyA1 LEU 634 HA -0.01 0.13 0.50 -0.75 4.35 4.22 1shyA1 LEU 634 HB2 -0.07 -0.04 -0.31 -0.04 1.64 1.18 1shyA1 LEU 634 HB3 0.04 -0.04 -0.36 -0.04 1.64 1.24 1shyA1 LEU 634 HG -0.03 -0.07 -0.76 -0.04 1.64 0.73 1shyA1 LEU 634 HD13 0.12 0.00 -0.26 -0.04 0.93 0.75 1shyA1 LEU 634 HD23 0.06 0.04 -0.35 -0.04 0.89 0.60 1shyA1 TYR 635 H 0.16 0.84 0.35 -0.55 8.29 9.10 1shyA1 TYR 635 HA -0.01 0.28 0.78 -0.75 4.56 4.85 1shyA1 TYR 635 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.05 1shyA1 TYR 635 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.85 1shyA1 TYR 635 HD2 0.00 0.10 -0.09 -0.04 7.15 7.12 1shyA1 TYR 635 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 1shyA1 ILE 636 H 0.07 0.56 0.16 -0.55 8.25 8.49 1shyA1 ILE 636 HA 0.00 0.24 0.82 -0.75 4.18 4.49 1shyA1 ILE 636 HB 0.01 -0.10 0.15 -0.04 1.89 1.91 1shyA1 ILE 636 HG12 -0.04 0.17 -0.04 -0.04 1.49 1.55 1shyA1 ILE 636 HG13 -0.04 -0.04 -0.07 -0.04 1.21 1.02 1shyA1 ILE 636 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 1shyA1 ILE 636 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 1shyA1 MET 637 H 0.03 0.43 0.10 -0.55 8.47 8.48 1shyA1 MET 637 HA 0.01 0.05 0.78 -0.75 4.52 4.61 1shyA1 MET 637 HB2 -0.01 0.01 -0.06 -0.04 2.15 2.04 1shyA1 MET 637 HB3 -0.00 0.02 -0.15 -0.04 2.03 1.86 1shyA1 MET 637 HG2 -0.04 -0.02 -0.04 -0.04 2.63 2.49 1shyA1 MET 637 HG3 -0.05 -0.03 0.03 -0.04 2.56 2.48 1shyA1 MET 637 HE3 -0.08 -0.01 -0.14 -0.04 2.10 1.84 1shyA1 GLY 638 H 0.01 0.10 0.14 -0.55 8.43 8.13 1shyA1 GLY 638 HA2 0.01 0.18 0.68 -0.51 4.01 4.38 1shyA1 GLY 638 HA3 0.02 -0.00 0.37 -0.51 4.01 3.88 1shyA1 ASN 639 H 0.01 0.23 0.18 -0.55 8.53 8.40 1shyA1 ASN 639 HA 0.03 0.13 0.46 -0.75 4.76 4.63 1shyA1 ASN 639 HB2 -0.00 -0.00 0.07 -0.04 2.88 2.91 1shyA1 ASN 639 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.77 1shyA1 ASN 639 HD21 -0.03 0.31 0.07 -0.04 7.03 7.34 1shyA1 ASN 639 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 1shyA1 GLU 640 H 0.02 0.08 -0.08 -0.55 8.60 8.07 1shyA1 GLU 640 HA 0.02 0.13 0.34 -0.75 4.29 4.04 1shyA1 GLU 640 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 1shyA1 GLU 640 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 1shyA1 GLU 640 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1shyA1 GLU 640 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1shyA1 LYS 641 H 0.04 0.03 -0.26 -0.55 8.42 7.68 1shyA1 LYS 641 HA 0.10 0.15 0.64 -0.75 4.32 4.45 1shyA1 LYS 641 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 1shyA1 LYS 641 HB3 0.17 0.08 -0.03 -0.04 1.79 1.96 1shyA1 LYS 641 HG2 0.05 -0.07 0.00 -0.04 1.46 1.39 1shyA1 LYS 641 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 1shyA1 LYS 641 HD2 0.06 0.05 0.00 -0.04 1.69 1.76 1shyA1 LYS 641 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 1shyA1 LYS 641 HE2 0.03 0.05 -0.07 -0.04 2.99 2.96 1shyA1 LYS 641 HE3 0.03 -0.10 -0.12 -0.04 2.99 2.76 1shyA1 CYS 642 H 0.06 0.33 -0.28 -0.55 8.50 8.06 1shyA1 CYS 642 HA 0.09 0.05 0.31 -0.75 4.58 4.28 1shyA1 CYS 642 HB2 0.04 0.16 0.00 -0.04 2.97 3.14 1shyA1 CYS 642 HB3 0.06 0.00 0.09 -0.04 2.97 3.08 1shyA1 SER 643 H 0.08 0.45 -0.38 -0.55 8.46 8.06 1shyA1 SER 643 HA 0.07 0.11 0.46 -0.75 4.49 4.39 1shyA1 SER 643 HB2 0.04 0.12 0.14 -0.04 3.95 4.21 1shyA1 SER 643 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.90 1shyA1 GLN 644 H 0.10 0.26 -0.24 -0.55 8.47 8.05 1shyA1 GLN 644 HA 0.04 -0.01 0.45 -0.75 4.36 4.09 1shyA1 GLN 644 HB2 0.07 0.12 0.14 -0.04 2.15 2.44 1shyA1 GLN 644 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1shyA1 GLN 644 HG2 0.02 -0.03 0.06 -0.04 2.40 2.41 1shyA1 GLN 644 HG3 0.04 0.10 0.13 -0.04 2.39 2.61 1shyA1 GLN 644 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1shyA1 GLN 644 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 1shyA1 HIS 645 H 0.23 0.27 -0.33 -0.55 8.41 8.04 1shyA1 HIS 645 HA -0.02 0.12 0.70 -0.75 4.63 4.67 1shyA1 HIS 645 HB2 0.04 0.02 0.11 -0.04 3.26 3.38 1shyA1 HIS 645 HB3 -0.10 0.06 0.03 -0.04 3.20 3.14 1shyA1 HIS 645 HD2 0.02 0.08 -0.14 -0.04 6.97 6.88 1shyA1 HIS 645 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 1shyA1 HIS 646 H 0.22 0.23 -0.32 -0.55 8.41 7.99 1shyA1 HIS 646 HA 0.04 0.18 0.64 -0.75 4.63 4.74 1shyA1 HIS 646 HB2 0.04 0.14 0.12 -0.04 3.26 3.51 1shyA1 HIS 646 HB3 0.02 -0.13 0.10 -0.04 3.20 3.14 1shyA1 HIS 646 HD2 0.05 0.31 0.02 -0.04 6.97 7.30 1shyA1 HIS 646 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.63 1shyA1 ARG 647 H 0.06 0.06 -0.71 -0.55 8.46 7.32 1shyA1 ARG 647 HA 0.03 0.00 0.34 -0.75 4.34 3.96 1shyA1 ARG 647 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 1shyA1 ARG 647 HB3 -0.01 0.08 0.01 -0.04 1.80 1.84 1shyA1 ARG 647 HG2 0.01 0.03 -0.55 -0.04 1.67 1.12 1shyA1 ARG 647 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 1shyA1 ARG 647 HD2 -0.01 0.05 -0.06 -0.04 3.22 3.15 1shyA1 ARG 647 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1shyA1 GLY 648 H 0.04 0.22 0.00 -0.55 8.43 8.15 1shyA1 GLY 648 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1shyA1 GLY 648 HA3 0.02 0.02 0.16 -0.51 4.01 3.70 1shyA1 LYS 649 H 0.05 0.43 -0.96 -0.55 8.42 7.39 1shyA1 LYS 649 HA 0.02 0.00 0.41 -0.75 4.32 4.00 1shyA1 LYS 649 HB2 0.08 0.31 0.14 -0.04 1.87 2.35 1shyA1 LYS 649 HB3 0.04 -0.10 -0.02 -0.04 1.79 1.67 1shyA1 LYS 649 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 1shyA1 LYS 649 HG3 0.04 0.11 0.12 -0.04 1.46 1.69 1shyA1 LYS 649 HD2 0.02 -0.06 0.05 -0.04 1.69 1.65 1shyA1 LYS 649 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 1shyA1 LYS 649 HE2 0.06 0.07 0.03 -0.04 2.99 3.11 1shyA1 LYS 649 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1shyA1 VAL 650 H 0.03 0.14 -0.20 -0.55 8.24 7.66 1shyA1 VAL 650 HA -0.03 0.21 0.86 -0.75 4.13 4.41 1shyA1 VAL 650 HB -0.16 -0.06 -0.17 -0.04 2.12 1.70 1shyA1 VAL 650 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.79 1shyA1 VAL 650 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.64 1shyA1 THR 651 H -0.03 0.23 0.06 -0.55 8.28 7.99 1shyA1 THR 651 HA -0.02 0.11 0.59 -0.75 4.39 4.32 1shyA1 THR 651 HB -0.02 -0.00 0.05 -0.04 4.32 4.31 1shyA1 THR 651 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1shyA1 LEU 652 H -0.03 0.13 0.01 -0.55 8.37 7.93 1shyA1 LEU 652 HA -0.05 0.06 0.24 -0.75 4.35 3.84 1shyA1 LEU 652 HB2 -0.03 -0.05 -0.01 -0.04 1.64 1.52 1shyA1 LEU 652 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.56 1shyA1 LEU 652 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 1shyA1 LEU 652 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.75 1shyA1 LEU 652 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 1shyA1 ASN 653 H -0.07 0.11 0.18 -0.55 8.53 8.21 1shyA1 ASN 653 HA -0.07 0.18 0.67 -0.75 4.76 4.78 1shyA1 ASN 653 HB2 -0.09 0.05 0.15 -0.04 2.88 2.95 1shyA1 ASN 653 HB3 -0.19 -0.15 0.08 -0.04 2.79 2.50 1shyA1 ASN 653 HD21 -0.03 0.05 0.01 -0.04 7.03 7.01 1shyA1 ASN 653 HD22 -0.05 0.03 0.05 -0.04 7.74 7.73 1shyA1 GLU 654 H -0.14 0.19 0.17 -0.55 8.60 8.26 1shyA1 GLU 654 HA -0.11 0.14 0.50 -0.75 4.29 4.06 1shyA1 GLU 654 HB2 -0.06 0.06 0.17 -0.04 2.09 2.21 1shyA1 GLU 654 HB3 -0.05 0.02 0.15 -0.04 1.99 2.07 1shyA1 GLU 654 HG2 -0.06 -0.03 0.14 -0.04 2.34 2.35 1shyA1 GLU 654 HG3 -0.20 -0.01 0.03 -0.04 2.34 2.12 1shyA1 SER 655 H -0.36 -0.12 -0.83 -0.55 8.46 6.60 1shyA1 SER 655 HA -0.64 0.18 0.73 -0.75 4.49 4.01 1shyA1 SER 655 HB2 -0.40 0.02 0.07 -0.04 3.95 3.59 1shyA1 SER 655 HB3 -1.40 -0.00 -0.04 -0.04 3.93 2.45 1shyA1 GLU 656 H -0.13 0.45 -0.07 -0.55 8.60 8.30 1shyA1 GLU 656 HA 0.01 0.19 0.99 -0.75 4.29 4.72 1shyA1 GLU 656 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 1shyA1 GLU 656 HB3 -0.01 0.05 0.02 -0.04 1.99 2.00 1shyA1 GLU 656 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.34 1shyA1 GLU 656 HG3 -0.04 -0.11 -0.16 -0.04 2.34 2.00 1shyA1 ILE 657 H 0.09 0.75 0.29 -0.55 8.25 8.83 1shyA1 ILE 657 HA 0.03 0.09 0.69 -0.75 4.18 4.24 1shyA1 ILE 657 HB 0.02 0.05 -0.25 -0.04 1.89 1.67 1shyA1 ILE 657 HG12 0.01 0.09 -0.12 -0.04 1.49 1.42 1shyA1 ILE 657 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1shyA1 ILE 657 HG23 0.08 0.01 -0.37 -0.04 0.93 0.60 1shyA1 ILE 657 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1shyA1 CYS 658 H 0.05 0.20 0.13 -0.55 8.50 8.33 1shyA1 CYS 658 HA 0.24 0.41 1.24 -0.75 4.58 5.71 1shyA1 CYS 658 HB2 0.05 0.05 -0.10 -0.04 2.97 2.93 1shyA1 CYS 658 HB3 0.09 -0.01 -0.15 -0.04 2.97 2.86 1shyA1 ALA 659 H 0.34 0.78 0.30 -0.55 8.40 9.27 1shyA1 ALA 659 HA 0.05 0.15 0.68 -0.75 4.34 4.47 1shyA1 ALA 659 HB3 -0.12 -0.01 -0.21 -0.04 1.41 1.03 1shyA1 GLY 660 H 0.08 0.58 0.30 -0.55 8.43 8.83 1shyA1 GLY 660 HA2 0.09 0.17 0.74 -0.51 4.01 4.51 1shyA1 GLY 660 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1shyA1 ALA 661 H 0.07 0.25 0.16 -0.55 8.40 8.33 1shyA1 ALA 661 HA 0.21 0.08 0.87 -0.75 4.34 4.75 1shyA1 ALA 661 HB3 0.08 0.08 0.04 -0.04 1.41 1.57 1shyA1 GLU 662 H 0.14 0.15 0.10 -0.55 8.60 8.46 1shyA1 GLU 662 HA 0.03 0.04 0.43 -0.75 4.29 4.04 1shyA1 GLU 662 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.14 1shyA1 GLU 662 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1shyA1 GLU 662 HG2 -0.00 0.00 0.05 -0.04 2.34 2.34 1shyA1 GLU 662 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.22 1shyA1 LYS 663 H 0.04 0.17 0.23 -0.55 8.42 8.31 1shyA1 LYS 663 HA 0.04 0.03 0.37 -0.75 4.32 4.00 1shyA1 LYS 663 HB2 0.02 0.14 -0.27 -0.04 1.87 1.72 1shyA1 LYS 663 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 1shyA1 LYS 663 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1shyA1 LYS 663 HG3 0.01 -0.00 -0.13 -0.04 1.46 1.30 1shyA1 LYS 663 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 1shyA1 LYS 663 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1shyA1 LYS 663 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1shyA1 LYS 663 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1shyA1 ILE 664 H 0.04 0.16 -0.51 -0.55 8.25 7.39 1shyA1 ILE 664 HA 0.02 0.26 1.06 -0.75 4.18 4.77 1shyA1 ILE 664 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 1shyA1 ILE 664 HG12 0.05 0.01 -0.19 -0.04 1.49 1.32 1shyA1 ILE 664 HG13 0.04 -0.05 -0.54 -0.04 1.21 0.62 1shyA1 ILE 664 HG23 0.03 0.05 -0.12 -0.04 0.93 0.85 1shyA1 ILE 664 HD13 0.03 0.02 -0.10 -0.04 0.88 0.80 1shyA1 GLY 665 H 0.02 0.19 0.10 -0.55 8.43 8.19 1shyA1 GLY 665 HA2 0.02 0.15 0.61 -0.51 4.01 4.28 1shyA1 GLY 665 HA3 0.02 0.23 0.18 -0.51 4.01 3.93 1shyA1 SER 666 H 0.03 0.33 0.11 -0.55 8.46 8.39 1shyA1 SER 666 HA 0.01 0.26 0.34 -0.75 4.49 4.35 1shyA1 SER 666 HB2 -0.00 0.20 0.16 -0.04 3.95 4.27 1shyA1 SER 666 HB3 0.02 0.01 -0.08 -0.04 3.93 3.83 1shyA1 GLY 667 H -0.00 0.50 0.09 -0.55 8.43 8.47 1shyA1 GLY 667 HA2 0.05 -0.01 0.27 -0.51 4.01 3.80 1shyA1 GLY 667 HA3 0.04 0.15 0.77 -0.51 4.01 4.46 1shyA1 PRO 668 HA 0.01 0.14 0.34 -0.51 4.44 4.42 1shyA1 PRO 668 HB2 0.07 -0.01 -0.05 -0.04 2.28 2.24 1shyA1 PRO 668 HB3 0.09 0.06 -0.01 -0.04 2.02 2.11 1shyA1 PRO 668 HG2 -0.05 0.06 -0.06 -0.04 2.03 1.93 1shyA1 PRO 668 HG3 0.13 0.03 -0.03 -0.04 2.03 2.12 1shyA1 PRO 668 HD2 0.03 0.13 0.18 -0.04 3.68 3.98 1shyA1 PRO 668 HD3 0.14 0.11 0.11 -0.04 3.65 3.98 1shyA1 CYS 669 H -0.04 0.18 0.11 -0.55 8.50 8.21 1shyA1 CYS 669 HA 0.06 0.09 0.60 -0.75 4.58 4.58 1shyA1 CYS 669 HB2 0.08 0.11 -0.45 -0.04 2.97 2.67 1shyA1 CYS 669 HB3 0.06 0.14 -0.05 -0.04 2.97 3.08 1shyA1 GLU 670 H -0.07 0.15 0.13 -0.55 8.60 8.26 1shyA1 GLU 670 HA -0.48 0.06 0.54 -0.75 4.29 3.65 1shyA1 GLU 670 HB2 -0.13 -0.04 0.15 -0.04 2.09 2.03 1shyA1 GLU 670 HB3 -0.11 0.11 0.07 -0.04 1.99 2.01 1shyA1 GLU 670 HG2 -0.05 -0.06 0.12 -0.04 2.34 2.30 1shyA1 GLU 670 HG3 -0.13 0.05 0.07 -0.04 2.34 2.29 1shyA1 GLY 671 H -0.47 0.21 0.25 -0.55 8.43 7.87 1shyA1 GLY 671 HA2 -0.18 0.26 0.27 -0.51 4.01 3.85 1shyA1 GLY 671 HA3 -0.03 0.09 0.38 -0.51 4.01 3.93 1shyA1 ASP 672 H -0.41 0.54 -0.46 -0.55 8.40 7.52 1shyA1 ASP 672 HA 0.05 0.08 0.82 -0.75 4.63 4.83 1shyA1 ASP 672 HB2 -0.12 0.08 0.15 -0.04 2.71 2.79 1shyA1 ASP 672 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1shyA1 TYR 673 H -0.50 0.04 -0.02 -0.55 8.29 7.26 1shyA1 TYR 673 HA 0.03 0.02 0.11 -0.75 4.56 3.97 1shyA1 TYR 673 HB2 -0.03 0.07 -0.02 -0.04 3.06 3.05 1shyA1 TYR 673 HB3 -0.01 0.07 -0.00 -0.04 2.98 3.00 1shyA1 TYR 673 HD2 -0.03 0.08 -0.18 -0.04 7.15 6.98 1shyA1 TYR 673 HE2 -0.04 0.02 -0.12 -0.04 6.85 6.67 1shyA1 GLY 674 H 0.17 0.80 0.31 -0.55 8.43 9.17 1shyA1 GLY 674 HA2 0.12 -0.11 0.46 -0.51 4.01 3.97 1shyA1 GLY 674 HA3 0.10 0.28 0.83 -0.51 4.01 4.71 1shyA1 GLY 675 H 0.16 0.21 -0.41 -0.55 8.43 7.85 1shyA1 GLY 675 HA2 0.19 0.01 0.40 -0.51 4.01 4.10 1shyA1 GLY 675 HA3 0.17 0.22 0.40 -0.51 4.01 4.29 1shyA1 PRO 676 HA 0.15 0.18 0.70 -0.51 4.44 4.97 1shyA1 PRO 676 HB2 0.14 0.01 -0.14 -0.04 2.28 2.25 1shyA1 PRO 676 HB3 0.16 0.03 0.08 -0.04 2.02 2.25 1shyA1 PRO 676 HG2 0.46 -0.01 0.06 -0.04 2.03 2.50 1shyA1 PRO 676 HG3 0.51 0.03 0.00 -0.04 2.03 2.53 1shyA1 PRO 676 HD2 0.23 0.15 0.27 -0.04 3.68 4.28 1shyA1 PRO 676 HD3 0.23 0.15 0.11 -0.04 3.65 4.11 1shyA1 LEU 677 H 0.09 0.64 0.26 -0.55 8.37 8.82 1shyA1 LEU 677 HA 0.00 0.25 0.83 -0.75 4.35 4.68 1shyA1 LEU 677 HB2 -0.63 0.02 -0.06 -0.04 1.64 0.93 1shyA1 LEU 677 HB3 -0.19 -0.14 0.08 -0.04 1.64 1.35 1shyA1 LEU 677 HG -0.25 0.02 -0.53 -0.04 1.64 0.84 1shyA1 LEU 677 HD13 -0.75 0.03 -0.28 -0.04 0.93 -0.11 1shyA1 LEU 677 HD23 -0.45 -0.03 -0.30 -0.04 0.89 0.07 1shyA1 VAL 678 H 0.07 0.99 0.28 -0.55 8.24 9.03 1shyA1 VAL 678 HA -0.10 0.17 1.36 -0.75 4.13 4.81 1shyA1 VAL 678 HB -0.31 0.02 -0.05 -0.04 2.12 1.73 1shyA1 VAL 678 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 1shyA1 VAL 678 HG23 -0.15 0.02 -0.16 -0.04 0.95 0.62 1shyA1 CYS 679 H -0.11 0.38 0.31 -0.55 8.50 8.53 1shyA1 CYS 679 HA -0.05 0.28 0.99 -0.75 4.58 5.04 1shyA1 CYS 679 HB2 -0.09 -0.07 -0.04 -0.04 2.97 2.73 1shyA1 CYS 679 HB3 -0.07 0.08 0.03 -0.04 2.97 2.97 1shyA1 GLU 680 H -0.04 0.47 0.24 -0.55 8.60 8.72 1shyA1 GLU 680 HA -0.09 -0.01 0.30 -0.75 4.29 3.74 1shyA1 GLU 680 HB2 -0.03 0.15 -0.08 -0.04 2.09 2.08 1shyA1 GLU 680 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.91 1shyA1 GLU 680 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1shyA1 GLU 680 HG3 -0.00 0.04 -0.22 -0.04 2.34 2.12 1shyA1 GLN 681 H -0.09 0.04 0.01 -0.55 8.47 7.88 1shyA1 GLN 681 HA -0.00 0.20 0.58 -0.75 4.36 4.38 1shyA1 GLN 681 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1shyA1 GLN 681 HB3 -0.05 0.08 -0.04 -0.04 2.02 1.97 1shyA1 GLN 681 HG2 -0.30 -0.12 0.14 -0.04 2.40 2.08 1shyA1 GLN 681 HG3 -0.13 0.06 0.03 -0.04 2.39 2.31 1shyA1 GLN 681 HE21 -0.29 0.08 -0.05 -0.04 6.97 6.67 1shyA1 GLN 681 HE22 -0.48 -0.29 0.12 -0.04 7.69 7.00 1shyA1 HIS 682 H -0.17 0.07 0.12 -0.55 8.41 7.89 1shyA1 HIS 682 HA -0.01 0.07 0.29 -0.75 4.63 4.23 1shyA1 HIS 682 HB2 -0.01 -0.12 0.15 -0.04 3.26 3.25 1shyA1 HIS 682 HB3 -0.01 0.06 0.03 -0.04 3.20 3.24 1shyA1 HIS 682 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 1shyA1 HIS 682 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1shyA1 LYS 683 H 0.07 -0.05 -0.08 -0.55 8.42 7.81 1shyA1 LYS 683 HA 0.04 0.18 0.48 -0.75 4.32 4.25 1shyA1 LYS 683 HB2 0.04 0.08 -0.20 -0.04 1.87 1.74 1shyA1 LYS 683 HB3 0.03 -0.09 0.02 -0.04 1.79 1.71 1shyA1 LYS 683 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 1shyA1 LYS 683 HG3 0.02 0.05 0.09 -0.04 1.46 1.58 1shyA1 LYS 683 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1shyA1 LYS 683 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 1shyA1 LYS 683 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1shyA1 LYS 683 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1shyA1 MET 684 H 0.03 -0.00 0.09 -0.55 8.47 8.04 1shyA1 MET 684 HA 0.00 0.25 0.67 -0.75 4.52 4.69 1shyA1 MET 684 HB2 -0.02 -0.05 0.18 -0.04 2.15 2.22 1shyA1 MET 684 HB3 0.00 0.06 0.04 -0.04 2.03 2.09 1shyA1 MET 684 HG2 0.00 -0.07 -0.05 -0.04 2.63 2.47 1shyA1 MET 684 HG3 -0.00 0.07 -0.01 -0.04 2.56 2.58 1shyA1 MET 684 HE3 0.01 0.02 -0.01 -0.04 2.10 2.09 1shyA1 ARG 685 H -0.06 0.16 0.16 -0.55 8.46 8.17 1shyA1 ARG 685 HA -0.10 0.22 0.76 -0.75 4.34 4.47 1shyA1 ARG 685 HB2 -0.16 -0.04 0.14 -0.04 1.90 1.79 1shyA1 ARG 685 HB3 -0.30 0.05 -0.07 -0.04 1.80 1.44 1shyA1 ARG 685 HG2 0.02 0.04 -0.08 -0.04 1.67 1.60 1shyA1 ARG 685 HG3 -0.01 0.02 -0.15 -0.04 1.67 1.49 1shyA1 ARG 685 HD2 0.06 0.03 -0.03 -0.04 3.22 3.24 1shyA1 ARG 685 HD3 0.03 -0.04 0.04 -0.04 3.22 3.22 1shyA1 MET 686 H -0.16 0.53 0.28 -0.55 8.47 8.57 1shyA1 MET 686 HA -0.19 0.16 0.79 -0.75 4.52 4.53 1shyA1 MET 686 HB2 -0.12 -0.04 -0.09 -0.04 2.15 1.86 1shyA1 MET 686 HB3 -0.10 0.10 -0.30 -0.04 2.03 1.69 1shyA1 MET 686 HG2 -0.07 0.03 -0.34 -0.04 2.63 2.20 1shyA1 MET 686 HG3 -0.09 -0.07 -0.46 -0.04 2.56 1.89 1shyA1 MET 686 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 1shyA1 VAL 687 H -0.19 0.53 0.13 -0.55 8.24 8.16 1shyA1 VAL 687 HA -0.16 0.11 0.95 -0.75 4.13 4.29 1shyA1 VAL 687 HB -0.16 -0.03 0.11 -0.04 2.12 2.00 1shyA1 VAL 687 HG13 -0.05 0.06 0.09 -0.04 0.97 1.03 1shyA1 VAL 687 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.86 1shyA1 LEU 688 H -0.07 0.57 0.43 -0.55 8.37 8.75 1shyA1 LEU 688 HA -0.02 0.13 0.82 -0.75 4.35 4.52 1shyA1 LEU 688 HB2 -0.09 0.03 0.01 -0.04 1.64 1.55 1shyA1 LEU 688 HB3 -0.07 -0.02 -0.17 -0.04 1.64 1.34 1shyA1 LEU 688 HG -0.05 -0.03 -0.07 -0.04 1.64 1.45 1shyA1 LEU 688 HD13 -0.09 0.05 -0.37 -0.04 0.93 0.48 1shyA1 LEU 688 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.63 1shyA1 GLY 689 H -0.03 0.37 0.34 -0.55 8.43 8.57 1shyA1 GLY 689 HA2 0.10 0.53 0.61 -0.51 4.01 4.74 1shyA1 GLY 689 HA3 0.04 -0.04 0.22 -0.51 4.01 3.72 1shyA1 VAL 690 H 0.19 0.17 0.22 -0.55 8.24 8.28 1shyA1 VAL 690 HA 0.17 0.28 0.91 -0.75 4.13 4.74 1shyA1 VAL 690 HB 0.13 -0.10 0.02 -0.04 2.12 2.13 1shyA1 VAL 690 HG13 0.12 0.09 -0.27 -0.04 0.97 0.87 1shyA1 VAL 690 HG23 0.13 0.02 -0.22 -0.04 0.95 0.84 1shyA1 ILE 691 H 0.22 0.91 0.11 -0.55 8.25 8.93 1shyA1 ILE 691 HA 0.12 0.04 0.37 -0.75 4.18 3.96 1shyA1 ILE 691 HB 0.20 -0.10 0.14 -0.04 1.89 2.09 1shyA1 ILE 691 HG12 0.30 -0.02 -0.13 -0.04 1.49 1.60 1shyA1 ILE 691 HG13 0.35 -0.00 -0.27 -0.04 1.21 1.25 1shyA1 ILE 691 HG23 0.20 -0.02 -0.31 -0.04 0.93 0.76 1shyA1 ILE 691 HD13 0.19 -0.05 -0.12 -0.04 0.88 0.85 1shyA1 VAL 692 H -0.07 0.29 0.28 -0.55 8.24 8.20 1shyA1 VAL 692 HA -0.12 0.07 0.74 -0.75 4.13 4.07 1shyA1 VAL 692 HB -0.13 0.02 0.17 -0.04 2.12 2.14 1shyA1 VAL 692 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1shyA1 VAL 692 HG23 -0.10 0.07 -0.07 -0.04 0.95 0.81 1shyA1 PRO 693 HA -0.49 -0.07 0.36 -0.51 4.44 3.73 1shyA1 PRO 693 HB2 -0.27 0.10 0.06 -0.04 2.28 2.12 1shyA1 PRO 693 HB3 -0.38 0.01 0.09 -0.04 2.02 1.70 1shyA1 PRO 693 HG2 -0.39 0.08 0.10 -0.04 2.03 1.78 1shyA1 PRO 693 HG3 -1.43 0.00 0.08 -0.04 2.03 0.64 1shyA1 PRO 693 HD2 -0.29 0.14 0.21 -0.04 3.68 3.70 1shyA1 PRO 693 HD3 -0.48 0.05 0.23 -0.04 3.65 3.41 1shyA1 GLY 694 H -0.02 -0.02 0.09 -0.55 8.43 7.94 1shyA1 GLY 694 HA2 -0.08 0.25 0.79 -0.51 4.01 4.46 1shyA1 GLY 694 HA3 -0.03 0.02 0.40 -0.51 4.01 3.89 1shyA1 ARG 695 H 0.01 0.24 0.13 -0.55 8.46 8.30 1shyA1 ARG 695 HA -0.00 0.17 0.76 -0.75 4.34 4.51 1shyA1 ARG 695 HB2 0.06 0.03 0.10 -0.04 1.90 2.06 1shyA1 ARG 695 HB3 0.03 0.03 0.20 -0.04 1.80 2.02 1shyA1 ARG 695 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 1shyA1 ARG 695 HG3 -0.03 -0.02 -0.41 -0.04 1.67 1.18 1shyA1 ARG 695 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 1shyA1 ARG 695 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 1shyA1 GLY 696 H 0.02 -0.02 -0.21 -0.55 8.43 7.68 1shyA1 GLY 696 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1shyA1 GLY 696 HA3 0.02 0.25 0.65 -0.51 4.01 4.42 1shyA1 CYS 697 H 0.03 0.12 0.08 -0.55 8.50 8.18 1shyA1 CYS 697 HA 0.04 0.18 0.65 -0.75 4.58 4.69 1shyA1 CYS 697 HB2 0.09 0.01 0.00 -0.04 2.97 3.02 1shyA1 CYS 697 HB3 0.08 0.10 -0.06 -0.04 2.97 3.06 1shyA1 ALA 698 H 0.03 0.19 -0.07 -0.55 8.40 8.00 1shyA1 ALA 698 HA 0.03 0.16 0.12 -0.75 4.34 3.90 1shyA1 ALA 698 HB3 0.03 -0.00 -0.41 -0.04 1.41 0.98 1shyA1 ILE 699 H 0.02 0.10 -0.43 -0.55 8.25 7.40 1shyA1 ILE 699 HA 0.02 0.12 0.64 -0.75 4.18 4.20 1shyA1 ILE 699 HB 0.00 -0.00 -0.02 -0.04 1.89 1.83 1shyA1 ILE 699 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1shyA1 ILE 699 HG13 0.02 0.05 -0.07 -0.04 1.21 1.16 1shyA1 ILE 699 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.62 1shyA1 ILE 699 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.62 1shyA1 PRO 700 HA 0.02 -0.01 -0.28 -0.51 4.44 3.66 1shyA1 PRO 700 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1shyA1 PRO 700 HB3 0.01 0.03 -0.02 -0.04 2.02 2.01 1shyA1 PRO 700 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1shyA1 PRO 700 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1shyA1 PRO 700 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1shyA1 PRO 700 HD3 0.01 0.26 0.32 -0.04 3.65 4.21 1shyA1 ASN 701 H 0.03 0.35 -0.02 -0.55 8.53 8.34 1shyA1 ASN 701 HA 0.05 -0.05 0.27 -0.75 4.76 4.27 1shyA1 ASN 701 HB2 0.03 -0.02 -0.28 -0.04 2.88 2.58 1shyA1 ASN 701 HB3 0.03 0.16 -0.11 -0.04 2.79 2.83 1shyA1 ASN 701 HD21 0.07 -0.07 0.07 -0.04 7.03 7.06 1shyA1 ASN 701 HD22 0.03 0.09 0.09 -0.04 7.74 7.90 1shyA1 ARG 702 H 0.00 0.44 -0.24 -0.55 8.46 8.10 1shyA1 ARG 702 HA -0.08 0.14 0.75 -0.75 4.34 4.39 1shyA1 ARG 702 HB2 -0.08 0.07 -0.19 -0.04 1.90 1.67 1shyA1 ARG 702 HB3 -0.07 -0.04 0.04 -0.04 1.80 1.69 1shyA1 ARG 702 HG2 -0.81 0.02 -0.15 -0.04 1.67 0.70 1shyA1 ARG 702 HG3 -0.37 0.14 -0.02 -0.04 1.67 1.38 1shyA1 ARG 702 HD2 -0.03 -0.06 -0.08 -0.04 3.22 3.01 1shyA1 ARG 702 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1shyA1 PRO 703 HA 0.05 0.01 0.30 -0.51 4.44 4.29 1shyA1 PRO 703 HB2 0.09 0.03 -0.25 -0.04 2.28 2.11 1shyA1 PRO 703 HB3 -0.03 -0.08 -0.13 -0.04 2.02 1.74 1shyA1 PRO 703 HG2 0.13 0.06 -0.09 -0.04 2.03 2.09 1shyA1 PRO 703 HG3 -0.16 -0.05 -0.06 -0.04 2.03 1.71 1shyA1 PRO 703 HD2 -0.14 0.16 0.08 -0.04 3.68 3.74 1shyA1 PRO 703 HD3 -0.20 0.12 -0.03 -0.04 3.65 3.50 1shyA1 GLY 704 H 0.17 0.55 0.34 -0.55 8.43 8.94 1shyA1 GLY 704 HA2 0.01 0.12 0.78 -0.51 4.01 4.41 1shyA1 GLY 704 HA3 -0.06 0.01 0.38 -0.51 4.01 3.83 1shyA1 ILE 705 H -0.11 0.19 0.16 -0.55 8.25 7.94 1shyA1 ILE 705 HA 0.15 0.24 1.01 -0.75 4.18 4.83 1shyA1 ILE 705 HB -0.02 -0.04 -0.09 -0.04 1.89 1.70 1shyA1 ILE 705 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 1shyA1 ILE 705 HG13 -0.07 -0.07 -0.10 -0.04 1.21 0.94 1shyA1 ILE 705 HG23 -0.16 0.02 -0.01 -0.04 0.93 0.74 1shyA1 ILE 705 HD13 -0.05 0.00 -0.47 -0.04 0.88 0.31 1shyA1 PHE 706 H 0.39 0.97 0.37 -0.55 8.34 9.51 1shyA1 PHE 706 HA 0.03 0.20 0.81 -0.75 4.62 4.90 1shyA1 PHE 706 HB2 0.03 -0.01 -0.13 -0.04 3.15 3.00 1shyA1 PHE 706 HB3 0.05 -0.11 -0.10 -0.04 3.06 2.86 1shyA1 PHE 706 HD2 0.04 0.07 -0.27 -0.04 7.28 7.08 1shyA1 PHE 706 HE2 0.04 0.08 -0.07 -0.04 7.38 7.39 1shyA1 PHE 706 HZ 0.02 0.02 -0.11 -0.04 7.32 7.21 1shyA1 VAL 707 H 0.20 0.35 0.24 -0.55 8.24 8.48 1shyA1 VAL 707 HA 0.11 0.21 1.07 -0.75 4.13 4.76 1shyA1 VAL 707 HB 0.11 0.01 0.06 -0.04 2.12 2.26 1shyA1 VAL 707 HG13 0.11 -0.00 0.07 -0.04 0.97 1.11 1shyA1 VAL 707 HG23 0.27 0.01 -0.20 -0.04 0.95 0.99 1shyA1 ARG 708 H 0.07 0.53 0.10 -0.55 8.46 8.60 1shyA1 ARG 708 HA 0.07 0.15 0.46 -0.75 4.34 4.27 1shyA1 ARG 708 HB2 -0.01 0.05 -0.36 -0.04 1.90 1.53 1shyA1 ARG 708 HB3 0.03 -0.13 0.08 -0.04 1.80 1.73 1shyA1 ARG 708 HG2 0.04 -0.11 -0.03 -0.04 1.67 1.53 1shyA1 ARG 708 HG3 0.02 0.02 -0.00 -0.04 1.67 1.68 1shyA1 ARG 708 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1shyA1 ARG 708 HD3 -0.03 0.15 -0.16 -0.04 3.22 3.14 1shyA1 VAL 709 H 0.10 0.53 0.19 -0.55 8.24 8.52 1shyA1 VAL 709 HA 0.26 0.06 0.47 -0.75 4.13 4.17 1shyA1 VAL 709 HB 0.07 0.07 0.07 -0.04 2.12 2.29 1shyA1 VAL 709 HG13 0.09 0.00 -0.15 -0.04 0.97 0.87 1shyA1 VAL 709 HG23 0.10 0.02 -0.31 -0.04 0.95 0.72 1shyA1 ALA 710 H 0.08 0.17 -0.02 -0.55 8.40 8.08 1shyA1 ALA 710 HA 0.11 0.02 0.21 -0.75 4.34 3.92 1shyA1 ALA 710 HB3 0.03 0.05 0.01 -0.04 1.41 1.46 1shyA1 TYR 711 H 0.14 0.10 -0.66 -0.55 8.29 7.32 1shyA1 TYR 711 HA -0.02 0.10 0.31 -0.75 4.56 4.20 1shyA1 TYR 711 HB2 -0.18 0.05 0.10 -0.04 3.06 2.99 1shyA1 TYR 711 HB3 -0.58 0.14 0.03 -0.04 2.98 2.53 1shyA1 TYR 711 HD2 -0.94 0.06 -0.07 -0.04 7.15 6.16 1shyA1 TYR 711 HE2 -0.09 -0.03 -0.04 -0.04 6.85 6.66 1shyA1 TYR 712 H 0.22 0.57 -0.38 -0.55 8.29 8.16 1shyA1 TYR 712 HA 0.11 0.11 0.84 -0.75 4.56 4.87 1shyA1 TYR 712 HB2 0.21 0.12 0.08 -0.04 3.06 3.43 1shyA1 TYR 712 HB3 0.33 -0.09 0.12 -0.04 2.98 3.30 1shyA1 TYR 712 HD2 0.08 0.07 -0.01 -0.04 7.15 7.25 1shyA1 TYR 712 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.84 1shyA1 ALA 713 H 0.24 0.47 -0.22 -0.55 8.40 8.34 1shyA1 ALA 713 HA 0.10 0.03 0.08 -0.75 4.34 3.80 1shyA1 ALA 713 HB3 0.21 0.01 -0.07 -0.04 1.41 1.52 1shyA1 LYS 714 H 0.07 0.17 -0.19 -0.55 8.42 7.91 1shyA1 LYS 714 HA 0.03 0.04 0.40 -0.75 4.32 4.04 1shyA1 LYS 714 HB2 -0.46 0.03 0.11 -0.04 1.87 1.50 1shyA1 LYS 714 HB3 -0.13 -0.01 0.08 -0.04 1.79 1.69 1shyA1 LYS 714 HG2 -0.16 0.04 -0.02 -0.04 1.46 1.28 1shyA1 LYS 714 HG3 -0.11 -0.00 0.05 -0.04 1.46 1.36 1shyA1 LYS 714 HD2 -0.96 0.01 0.04 -0.04 1.69 0.73 1shyA1 LYS 714 HD3 -0.34 0.03 0.01 -0.04 1.68 1.34 1shyA1 LYS 714 HE2 -0.09 0.01 0.03 -0.04 2.99 2.90 1shyA1 LYS 714 HE3 -0.04 -0.07 0.04 -0.04 2.99 2.87 1shyA1 TRP 715 H 0.22 0.11 -0.15 -0.55 7.97 7.60 1shyA1 TRP 715 HA -0.06 0.02 0.26 -0.75 4.62 4.09 1shyA1 TRP 715 HB2 -0.01 -0.04 0.11 -0.04 3.23 3.25 1shyA1 TRP 715 HB3 0.04 0.12 0.16 -0.04 3.23 3.51 1shyA1 TRP 715 HD1 -0.04 -0.02 -0.00 -0.04 7.22 7.11 1shyA1 TRP 715 HE1 -0.05 0.06 -0.09 -0.04 10.20 10.08 1shyA1 TRP 715 HE3 -0.03 0.06 -0.03 -0.04 7.59 7.55 1shyA1 TRP 715 HZ2 -0.06 0.12 -0.45 -0.04 7.44 7.01 1shyA1 TRP 715 HZ3 -0.10 -0.04 -0.12 -0.04 7.13 6.83 1shyA1 TRP 715 HH2 -0.09 -0.01 -0.20 -0.04 7.19 6.85 1shyA1 ILE 716 H 0.12 0.57 -0.16 -0.55 8.25 8.23 1shyA1 ILE 716 HA -1.11 -0.00 0.32 -0.75 4.18 2.63 1shyA1 ILE 716 HB -0.27 0.12 0.06 -0.04 1.89 1.77 1shyA1 ILE 716 HG12 0.07 -0.06 -0.04 -0.04 1.49 1.42 1shyA1 ILE 716 HG13 0.28 0.33 -0.08 -0.04 1.21 1.69 1shyA1 ILE 716 HG23 -0.40 -0.02 -0.14 -0.04 0.93 0.33 1shyA1 ILE 716 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.78 1shyA1 HIS 717 H -0.14 0.72 -0.09 -0.55 8.41 8.36 1shyA1 HIS 717 HA -0.23 -0.07 0.39 -0.75 4.63 3.97 1shyA1 HIS 717 HB2 -0.11 0.16 0.26 -0.04 3.26 3.53 1shyA1 HIS 717 HB3 -0.11 -0.06 0.03 -0.04 3.20 3.02 1shyA1 HIS 717 HD2 -0.02 0.04 -0.18 -0.04 6.97 6.76 1shyA1 HIS 717 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 1shyA1 LYS 718 H -0.17 0.51 -0.08 -0.55 8.42 8.13 1shyA1 LYS 718 HA -0.12 0.03 0.33 -0.75 4.32 3.81 1shyA1 LYS 718 HB2 -0.07 -0.08 0.06 -0.04 1.87 1.74 1shyA1 LYS 718 HB3 -0.11 0.04 0.07 -0.04 1.79 1.74 1shyA1 LYS 718 HG2 -0.12 0.08 -0.20 -0.04 1.46 1.18 1shyA1 LYS 718 HG3 -0.04 -0.07 0.00 -0.04 1.46 1.31 1shyA1 LYS 718 HD2 0.04 -0.09 -0.04 -0.04 1.69 1.56 1shyA1 LYS 718 HD3 -0.09 0.10 -0.09 -0.04 1.68 1.56 1shyA1 LYS 718 HE2 0.18 -0.04 -0.03 -0.04 2.99 3.05 1shyA1 LYS 718 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 1shyA1 ILE 719 H -0.59 0.30 -0.51 -0.55 8.25 6.90 1shyA1 ILE 719 HA -0.38 0.10 0.78 -0.75 4.18 3.94 1shyA1 ILE 719 HB -1.08 0.08 0.11 -0.04 1.89 0.96 1shyA1 ILE 719 HG12 -1.02 0.13 -0.09 -0.04 1.49 0.48 1shyA1 ILE 719 HG13 -1.25 -0.08 -0.11 -0.04 1.21 -0.27 1shyA1 ILE 719 HG23 -0.93 -0.03 -0.18 -0.04 0.93 -0.25 1shyA1 ILE 719 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.65 1shyA1 ILE 720 H -0.62 0.47 0.10 -0.55 8.25 7.64 1shyA1 ILE 720 HA -1.26 0.08 0.38 -0.75 4.18 2.62 1shyA1 ILE 720 HB -0.48 -0.12 -0.09 -0.04 1.89 1.16 1shyA1 ILE 720 HG12 -0.48 -0.03 -0.16 -0.04 1.49 0.77 1shyA1 ILE 720 HG13 -0.37 0.04 0.20 -0.04 1.21 1.04 1shyA1 ILE 720 HG23 -1.22 0.00 -0.10 -0.04 0.93 -0.44 1shyA1 ILE 720 HD13 -0.15 -0.03 -0.16 -0.04 0.88 0.50 1shyA1 LEU 721 H -0.20 0.54 0.16 -0.55 8.37 8.33 1shyA1 LEU 721 HA -0.01 -0.08 0.55 -0.75 4.35 4.05 1shyA1 LEU 721 HB2 -0.02 0.20 0.18 -0.04 1.64 1.96 1shyA1 LEU 721 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1shyA1 LEU 721 HG 0.02 -0.04 0.07 -0.04 1.64 1.64 1shyA1 LEU 721 HD13 0.14 -0.02 0.01 -0.04 0.93 1.03 1shyA1 LEU 721 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 1shyA1 THR 722 H 0.02 0.01 0.08 -0.55 8.28 7.84 1shyA1 THR 722 HA 0.01 0.09 0.19 -0.75 4.39 3.92 1shyA1 THR 722 HB 0.03 0.26 -0.04 -0.04 4.32 4.53 1shyA1 THR 722 HG23 0.15 0.07 -0.23 -0.04 1.22 1.17