============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 19 1.040 11.255 0.424 8.877 -99.200 -91.000 TRP6 19 1.020 11.130 0.615 11.228 -99.200 -91.000 HIS 26 0.900 4.729 -9.227 11.732 -99.200 -91.000 TYR 28 0.840 3.708 -4.005 19.176 -99.200 -91.000 TRP 37 1.040 10.140 7.887 5.884 -99.200 -91.000 TRP6 37 1.020 12.205 8.891 6.488 -99.200 -91.000 TYR 42 0.840 13.162 12.514 14.452 -99.200 -91.000 PHE 66 1.000 10.646 4.131 15.977 -99.200 -91.000 TYR 72 0.840 22.663 5.014 7.805 -99.200 -91.000 TYR 83 0.840 13.601 12.465 3.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3dA1 SER 441 HA -0.20 0.07 0.10 -0.75 4.49 3.70 2d3dA1 MET 442 H -0.08 0.15 -0.01 -0.55 8.47 7.98 2d3dA1 MET 442 HA -0.08 0.16 0.52 -0.75 4.52 4.36 2d3dA1 MET 442 HB2 -0.04 -0.01 0.15 -0.04 2.15 2.21 2d3dA1 MET 442 HB3 -0.03 0.01 0.13 -0.04 2.03 2.09 2d3dA1 MET 442 HG2 -0.08 -0.04 -0.03 -0.04 2.63 2.45 2d3dA1 MET 442 HG3 -0.04 -0.01 0.01 -0.04 2.56 2.48 2d3dA1 MET 442 HE3 -0.07 0.03 0.01 -0.04 2.10 2.03 2d3dA1 ASN 443 H -0.09 0.38 -0.78 -0.55 8.53 7.50 2d3dA1 ASN 443 HA -0.04 0.20 0.69 -0.75 4.76 4.86 2d3dA1 ASN 443 HB2 -0.05 0.08 0.05 -0.04 2.88 2.92 2d3dA1 ASN 443 HB3 -0.08 0.08 0.11 -0.04 2.79 2.86 2d3dA1 ASN 443 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.93 2d3dA1 ASN 443 HD22 -0.05 0.10 -0.00 -0.04 7.74 7.74 2d3dA1 PRO 444 HA -0.12 0.10 0.41 -0.51 4.44 4.32 2d3dA1 PRO 444 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.16 2d3dA1 PRO 444 HB3 -0.12 0.09 0.04 -0.04 2.02 1.98 2d3dA1 PRO 444 HG2 0.08 0.06 0.05 -0.04 2.03 2.17 2d3dA1 PRO 444 HG3 0.05 0.08 0.02 -0.04 2.03 2.13 2d3dA1 PRO 444 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 2d3dA1 PRO 444 HD3 -0.01 0.38 -0.03 -0.04 3.65 3.95 2d3dA1 LYS 445 H -0.09 0.11 -0.28 -0.55 8.42 7.61 2d3dA1 LYS 445 HA -0.15 0.13 0.46 -0.75 4.32 4.01 2d3dA1 LYS 445 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.76 2d3dA1 LYS 445 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 2d3dA1 LYS 445 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 2d3dA1 LYS 445 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 2d3dA1 LYS 445 HD2 -0.05 0.00 0.01 -0.04 1.69 1.62 2d3dA1 LYS 445 HD3 -0.11 0.02 -0.12 -0.04 1.68 1.43 2d3dA1 LYS 445 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 2d3dA1 LYS 445 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2d3dA1 SER 446 H -0.10 0.23 -0.25 -0.55 8.46 7.80 2d3dA1 SER 446 HA -0.08 0.06 0.69 -0.75 4.49 4.41 2d3dA1 SER 446 HB2 -0.09 -0.07 0.08 -0.04 3.95 3.82 2d3dA1 SER 446 HB3 -0.12 0.17 0.17 -0.04 3.93 4.10 2d3dA1 LEU 447 H -0.11 0.50 0.03 -0.55 8.37 8.24 2d3dA1 LEU 447 HA -0.06 0.06 0.35 -0.75 4.35 3.94 2d3dA1 LEU 447 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 2d3dA1 LEU 447 HB3 0.19 -0.02 -0.00 -0.04 1.64 1.76 2d3dA1 LEU 447 HG -0.17 0.20 0.13 -0.04 1.64 1.77 2d3dA1 LEU 447 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2d3dA1 LEU 447 HD23 -0.50 -0.02 -0.04 -0.04 0.89 0.29 2d3dA1 THR 448 H -0.13 0.25 -0.51 -0.55 8.28 7.34 2d3dA1 THR 448 HA -0.18 0.18 0.78 -0.75 4.39 4.42 2d3dA1 THR 448 HB -0.22 -0.08 0.14 -0.04 4.32 4.12 2d3dA1 THR 448 HG23 -0.35 -0.01 -0.10 -0.04 1.22 0.72 2d3dA1 ASP 449 H -0.07 0.36 -0.42 -0.55 8.40 7.72 2d3dA1 ASP 449 HA -0.08 0.07 0.50 -0.75 4.63 4.37 2d3dA1 ASP 449 HB2 -0.06 0.24 0.27 -0.04 2.71 3.12 2d3dA1 ASP 449 HB3 -0.03 0.08 0.21 -0.04 2.70 2.92 2d3dA1 PRO 450 HA -0.24 0.11 0.35 -0.51 4.44 4.15 2d3dA1 PRO 450 HB2 -0.03 0.07 -0.16 -0.04 2.28 2.12 2d3dA1 PRO 450 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.90 2d3dA1 PRO 450 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 2d3dA1 PRO 450 HG3 -0.02 -0.03 0.11 -0.04 2.03 2.05 2d3dA1 PRO 450 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 2d3dA1 PRO 450 HD3 -0.08 0.28 0.33 -0.04 3.65 4.13 2d3dA1 LYS 451 H -0.04 0.10 -0.24 -0.55 8.42 7.69 2d3dA1 LYS 451 HA -0.01 0.11 0.39 -0.75 4.32 4.06 2d3dA1 LYS 451 HB2 -0.01 -0.01 -0.00 -0.04 1.87 1.80 2d3dA1 LYS 451 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 2d3dA1 LYS 451 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.44 2d3dA1 LYS 451 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.38 2d3dA1 LYS 451 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2d3dA1 LYS 451 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2d3dA1 LYS 451 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2d3dA1 LYS 451 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2d3dA1 LEU 452 H -0.01 0.24 -0.32 -0.55 8.37 7.72 2d3dA1 LEU 452 HA 0.08 0.07 0.52 -0.75 4.35 4.27 2d3dA1 LEU 452 HB2 0.09 0.15 0.11 -0.04 1.64 1.95 2d3dA1 LEU 452 HB3 0.32 0.01 -0.06 -0.04 1.64 1.87 2d3dA1 LEU 452 HG 0.00 -0.09 -0.04 -0.04 1.64 1.46 2d3dA1 LEU 452 HD13 -0.08 0.06 -0.01 -0.04 0.93 0.86 2d3dA1 LEU 452 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.65 2d3dA1 LEU 453 H -0.12 0.60 -0.04 -0.55 8.37 8.26 2d3dA1 LEU 453 HA -0.38 0.04 0.41 -0.75 4.35 3.66 2d3dA1 LEU 453 HB2 -0.73 0.02 0.03 -0.04 1.64 0.91 2d3dA1 LEU 453 HB3 -1.69 -0.08 0.01 -0.04 1.64 -0.17 2d3dA1 LEU 453 HG -0.37 0.10 -0.18 -0.04 1.64 1.16 2d3dA1 LEU 453 HD13 -1.26 -0.03 -0.11 -0.04 0.93 -0.51 2d3dA1 LEU 453 HD23 -0.61 -0.00 0.02 -0.04 0.89 0.25 2d3dA1 LYS 454 H -0.08 0.41 -0.42 -0.55 8.42 7.79 2d3dA1 LYS 454 HA 0.10 0.07 0.67 -0.75 4.32 4.41 2d3dA1 LYS 454 HB2 0.01 0.13 0.12 -0.04 1.87 2.09 2d3dA1 LYS 454 HB3 0.04 -0.08 0.15 -0.04 1.79 1.86 2d3dA1 LYS 454 HG2 0.13 -0.04 0.09 -0.04 1.46 1.60 2d3dA1 LYS 454 HG3 0.07 0.05 0.07 -0.04 1.46 1.61 2d3dA1 LYS 454 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2d3dA1 LYS 454 HD3 0.05 -0.09 0.03 -0.04 1.68 1.63 2d3dA1 LYS 454 HE2 0.09 -0.07 -0.01 -0.04 2.99 2.96 2d3dA1 LYS 454 HE3 0.16 0.07 -0.25 -0.04 2.99 2.92 2d3dA1 ASN 455 H 0.04 0.45 -0.75 -0.55 8.53 7.73 2d3dA1 ASN 455 HA 0.05 0.15 0.86 -0.75 4.76 5.07 2d3dA1 ASN 455 HB2 0.04 0.12 -0.07 -0.04 2.88 2.92 2d3dA1 ASN 455 HB3 0.06 -0.02 0.24 -0.04 2.79 3.04 2d3dA1 ASN 455 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 2d3dA1 ASN 455 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 2d3dA1 ILE 456 H 0.06 0.26 -0.02 -0.55 8.25 8.01 2d3dA1 ILE 456 HA 0.16 0.07 0.27 -0.75 4.18 3.93 2d3dA1 ILE 456 HB 0.06 0.09 0.12 -0.04 1.89 2.12 2d3dA1 ILE 456 HG12 0.02 0.04 0.05 -0.04 1.49 1.56 2d3dA1 ILE 456 HG13 -0.03 0.22 0.04 -0.04 1.21 1.39 2d3dA1 ILE 456 HG23 0.10 0.00 -0.18 -0.04 0.93 0.81 2d3dA1 ILE 456 HD13 -0.26 -0.03 0.02 -0.04 0.88 0.57 2d3dA1 PRO 457 HA 0.14 0.00 0.54 -0.51 4.44 4.61 2d3dA1 PRO 457 HB2 0.07 0.04 0.02 -0.04 2.28 2.36 2d3dA1 PRO 457 HB3 0.08 0.01 0.08 -0.04 2.02 2.14 2d3dA1 PRO 457 HG2 0.06 0.09 0.05 -0.04 2.03 2.18 2d3dA1 PRO 457 HG3 0.08 0.03 0.07 -0.04 2.03 2.17 2d3dA1 PRO 457 HD2 0.07 0.07 -0.06 -0.04 3.68 3.73 2d3dA1 PRO 457 HD3 0.08 0.20 0.13 -0.04 3.65 4.02 2d3dA1 MET 458 H 0.09 0.28 -0.24 -0.55 8.47 8.06 2d3dA1 MET 458 HA 0.01 -0.00 0.56 -0.75 4.52 4.33 2d3dA1 MET 458 HB2 0.06 0.18 0.12 -0.04 2.15 2.47 2d3dA1 MET 458 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 2d3dA1 MET 458 HG2 0.03 -0.05 -0.00 -0.04 2.63 2.57 2d3dA1 MET 458 HG3 0.02 0.04 0.01 -0.04 2.56 2.58 2d3dA1 MET 458 HE3 -0.00 -0.01 -0.17 -0.04 2.10 1.88 2d3dA1 TRP 459 H 0.28 0.66 0.04 -0.55 7.97 8.41 2d3dA1 TRP 459 HA -0.02 0.03 0.48 -0.75 4.62 4.36 2d3dA1 TRP 459 HB2 -0.01 0.32 -0.03 -0.04 3.23 3.47 2d3dA1 TRP 459 HB3 0.04 0.01 0.11 -0.04 3.23 3.35 2d3dA1 TRP 459 HD1 -0.09 -0.08 -0.27 -0.04 7.22 6.74 2d3dA1 TRP 459 HE1 -0.08 0.41 0.12 -0.04 10.20 10.61 2d3dA1 TRP 459 HE3 0.11 0.01 -0.32 -0.04 7.59 7.34 2d3dA1 TRP 459 HZ2 0.10 0.03 -0.14 -0.04 7.44 7.40 2d3dA1 TRP 459 HZ3 0.17 -0.04 -0.12 -0.04 7.13 7.10 2d3dA1 TRP 459 HH2 0.22 -0.02 -0.11 -0.04 7.19 7.24 2d3dA1 LEU 460 H 0.37 0.82 -0.12 -0.55 8.37 8.89 2d3dA1 LEU 460 HA 0.20 0.07 0.29 -0.75 4.35 4.15 2d3dA1 LEU 460 HB2 0.23 0.13 0.06 -0.04 1.64 2.01 2d3dA1 LEU 460 HB3 0.24 -0.17 -0.47 -0.04 1.64 1.21 2d3dA1 LEU 460 HG 0.45 0.15 -0.06 -0.04 1.64 2.14 2d3dA1 LEU 460 HD13 0.23 -0.02 -0.24 -0.04 0.93 0.86 2d3dA1 LEU 460 HD23 0.44 0.01 -0.11 -0.04 0.89 1.19 2d3dA1 LYS 461 H 0.03 0.58 -0.16 -0.55 8.42 8.32 2d3dA1 LYS 461 HA -0.26 -0.23 0.50 -0.75 4.32 3.57 2d3dA1 LYS 461 HB2 -0.21 0.06 0.17 -0.04 1.87 1.85 2d3dA1 LYS 461 HB3 -0.15 0.18 0.15 -0.04 1.79 1.92 2d3dA1 LYS 461 HG2 -0.36 0.04 -0.05 -0.04 1.46 1.05 2d3dA1 LYS 461 HG3 -1.18 -0.11 0.09 -0.04 1.46 0.22 2d3dA1 LYS 461 HD2 -0.18 -0.01 -0.00 -0.04 1.69 1.45 2d3dA1 LYS 461 HD3 -0.15 0.05 -0.02 -0.04 1.68 1.52 2d3dA1 LYS 461 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.80 2d3dA1 LYS 461 HE3 -0.23 -0.04 0.00 -0.04 2.99 2.68 2d3dA1 SER 462 H -0.13 0.54 -0.34 -0.55 8.46 7.98 2d3dA1 SER 462 HA -0.14 -0.00 0.39 -0.75 4.49 3.98 2d3dA1 SER 462 HB2 -0.19 -0.04 0.10 -0.04 3.95 3.78 2d3dA1 SER 462 HB3 -0.17 0.06 0.14 -0.04 3.93 3.91 2d3dA1 LEU 463 H -0.18 0.28 -0.52 -0.55 8.37 7.41 2d3dA1 LEU 463 HA -0.15 0.16 0.77 -0.75 4.35 4.37 2d3dA1 LEU 463 HB2 -0.19 0.05 0.04 -0.04 1.64 1.49 2d3dA1 LEU 463 HB3 -0.14 -0.07 0.05 -0.04 1.64 1.43 2d3dA1 LEU 463 HG -0.57 0.07 -0.17 -0.04 1.64 0.93 2d3dA1 LEU 463 HD13 -0.71 -0.01 -0.09 -0.04 0.93 0.08 2d3dA1 LEU 463 HD23 -0.24 0.00 -0.11 -0.04 0.89 0.50 2d3dA1 ARG 464 H -0.03 0.48 -0.31 -0.55 8.46 8.05 2d3dA1 ARG 464 HA 0.24 -0.02 0.38 -0.75 4.34 4.18 2d3dA1 ARG 464 HB2 0.02 0.15 0.20 -0.04 1.90 2.23 2d3dA1 ARG 464 HB3 0.08 -0.09 0.21 -0.04 1.80 1.95 2d3dA1 ARG 464 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 2d3dA1 ARG 464 HG3 -0.02 0.06 -0.34 -0.04 1.67 1.33 2d3dA1 ARG 464 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 2d3dA1 ARG 464 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.16 2d3dA1 LEU 465 H 0.18 0.65 -0.05 -0.55 8.37 8.60 2d3dA1 LEU 465 HA 0.12 0.17 0.79 -0.75 4.35 4.68 2d3dA1 LEU 465 HB2 0.15 0.10 -0.01 -0.04 1.64 1.84 2d3dA1 LEU 465 HB3 0.33 -0.08 0.11 -0.04 1.64 1.96 2d3dA1 LEU 465 HG 0.06 0.24 -0.52 -0.04 1.64 1.37 2d3dA1 LEU 465 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 2d3dA1 LEU 465 HD23 0.19 -0.01 0.01 -0.04 0.89 1.04 2d3dA1 HIS 466 H 0.68 0.18 -0.17 -0.55 8.41 8.55 2d3dA1 HIS 466 HA 0.07 0.00 0.24 -0.75 4.63 4.18 2d3dA1 HIS 466 HB2 0.01 0.00 0.04 -0.04 3.26 3.27 2d3dA1 HIS 466 HB3 0.03 0.11 0.07 -0.04 3.20 3.36 2d3dA1 HIS 466 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.90 2d3dA1 HIS 466 HE1 -0.03 0.06 0.04 -0.04 7.75 7.78 2d3dA1 LYS 467 H -0.35 0.16 -0.41 -0.55 8.42 7.27 2d3dA1 LYS 467 HA -0.21 0.10 0.39 -0.75 4.32 3.85 2d3dA1 LYS 467 HB2 -0.38 0.05 0.07 -0.04 1.87 1.58 2d3dA1 LYS 467 HB3 -0.33 0.02 0.06 -0.04 1.79 1.50 2d3dA1 LYS 467 HG2 -0.51 -0.08 -0.07 -0.04 1.46 0.77 2d3dA1 LYS 467 HG3 -1.22 0.04 -0.10 -0.04 1.46 0.14 2d3dA1 LYS 467 HD2 -0.28 0.00 -0.00 -0.04 1.69 1.37 2d3dA1 LYS 467 HD3 -0.26 0.00 0.00 -0.04 1.68 1.38 2d3dA1 LYS 467 HE2 -0.18 0.06 0.01 -0.04 2.99 2.85 2d3dA1 LYS 467 HE3 -0.14 -0.00 0.02 -0.04 2.99 2.83 2d3dA1 TYR 468 H -0.13 0.40 -0.40 -0.55 8.29 7.62 2d3dA1 TYR 468 HA 0.03 0.18 0.71 -0.75 4.56 4.73 2d3dA1 TYR 468 HB2 0.08 0.11 -0.00 -0.04 3.06 3.21 2d3dA1 TYR 468 HB3 0.06 0.01 0.06 -0.04 2.98 3.07 2d3dA1 TYR 468 HD2 0.03 0.14 -0.06 -0.04 7.15 7.23 2d3dA1 TYR 468 HE2 0.00 0.05 0.05 -0.04 6.85 6.91 2d3dA1 SER 469 H 0.08 0.60 -0.29 -0.55 8.46 8.30 2d3dA1 SER 469 HA 0.13 0.03 0.41 -0.75 4.49 4.31 2d3dA1 SER 469 HB2 0.12 0.02 0.20 -0.04 3.95 4.25 2d3dA1 SER 469 HB3 0.07 0.05 0.07 -0.04 3.93 4.08 2d3dA1 ASP 470 H 0.05 0.21 -0.26 -0.55 8.40 7.86 2d3dA1 ASP 470 HA 0.04 0.04 0.36 -0.75 4.63 4.32 2d3dA1 ASP 470 HB2 0.03 0.02 0.04 -0.04 2.71 2.77 2d3dA1 ASP 470 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 2d3dA1 ALA 471 H 0.10 0.22 -0.31 -0.55 8.40 7.87 2d3dA1 ALA 471 HA 0.05 0.14 0.68 -0.75 4.34 4.46 2d3dA1 ALA 471 HB3 0.08 -0.01 0.10 -0.04 1.41 1.55 2d3dA1 LEU 472 H 0.10 0.21 -0.13 -0.55 8.37 8.00 2d3dA1 LEU 472 HA 0.06 0.22 0.90 -0.75 4.35 4.77 2d3dA1 LEU 472 HB2 0.15 0.02 -0.02 -0.04 1.64 1.74 2d3dA1 LEU 472 HB3 0.12 -0.02 0.03 -0.04 1.64 1.73 2d3dA1 LEU 472 HG 0.14 0.04 -0.12 -0.04 1.64 1.66 2d3dA1 LEU 472 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 2d3dA1 LEU 472 HD23 0.09 0.03 -0.12 -0.04 0.89 0.84 2d3dA1 SER 473 H 0.07 0.52 0.05 -0.55 8.46 8.55 2d3dA1 SER 473 HA 0.06 0.00 0.21 -0.75 4.49 4.01 2d3dA1 SER 473 HB2 0.06 -0.07 0.08 -0.04 3.95 3.98 2d3dA1 SER 473 HB3 0.07 0.07 0.14 -0.04 3.93 4.17 2d3dA1 GLY 474 H 0.03 0.11 -0.36 -0.55 8.43 7.66 2d3dA1 GLY 474 HA2 0.01 0.07 0.55 -0.51 4.01 4.13 2d3dA1 GLY 474 HA3 0.01 0.00 0.21 -0.51 4.01 3.73 2d3dA1 THR 475 H 0.01 0.42 -0.26 -0.55 8.28 7.90 2d3dA1 THR 475 HA -0.04 0.11 0.57 -0.75 4.39 4.28 2d3dA1 THR 475 HB -0.02 0.08 0.15 -0.04 4.32 4.48 2d3dA1 THR 475 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 2d3dA1 PRO 476 HA -0.03 0.18 0.44 -0.51 4.44 4.52 2d3dA1 PRO 476 HB2 -0.25 -0.07 0.04 -0.04 2.28 1.96 2d3dA1 PRO 476 HB3 -0.09 0.12 0.13 -0.04 2.02 2.14 2d3dA1 PRO 476 HG2 -0.18 -0.16 0.06 -0.04 2.03 1.71 2d3dA1 PRO 476 HG3 -0.12 0.09 0.08 -0.04 2.03 2.05 2d3dA1 PRO 476 HD2 -0.08 0.02 0.23 -0.04 3.68 3.81 2d3dA1 PRO 476 HD3 -0.06 0.30 0.27 -0.04 3.65 4.13 2d3dA1 TRP 477 H 0.07 0.29 0.21 -0.55 7.97 7.99 2d3dA1 TRP 477 HA -0.34 0.06 0.22 -0.75 4.62 3.81 2d3dA1 TRP 477 HB2 -0.43 -0.02 0.08 -0.04 3.23 2.82 2d3dA1 TRP 477 HB3 -0.32 0.28 0.23 -0.04 3.23 3.38 2d3dA1 TRP 477 HD1 -0.16 0.12 0.00 -0.04 7.22 7.14 2d3dA1 TRP 477 HE1 -0.25 0.51 -0.09 -0.04 10.20 10.33 2d3dA1 TRP 477 HE3 -0.26 -0.04 -0.30 -0.04 7.59 6.95 2d3dA1 TRP 477 HZ2 -1.35 -0.02 -0.26 -0.04 7.44 5.77 2d3dA1 TRP 477 HZ3 -0.13 0.01 -0.13 -0.04 7.13 6.83 2d3dA1 TRP 477 HH2 -0.45 -0.00 -0.10 -0.04 7.19 6.60 2d3dA1 ILE 478 H -1.22 0.12 -0.20 -0.55 8.25 6.39 2d3dA1 ILE 478 HA -0.95 0.08 0.27 -0.75 4.18 2.83 2d3dA1 ILE 478 HB -0.51 0.03 -0.01 -0.04 1.89 1.36 2d3dA1 ILE 478 HG12 -0.61 -0.04 -0.04 -0.04 1.49 0.76 2d3dA1 ILE 478 HG13 -0.37 0.01 -0.19 -0.04 1.21 0.62 2d3dA1 ILE 478 HG23 -1.69 0.01 -0.01 -0.04 0.93 -0.80 2d3dA1 ILE 478 HD13 -0.24 0.02 -0.05 -0.04 0.88 0.56 2d3dA1 GLU 479 H -0.28 0.31 -0.39 -0.55 8.60 7.69 2d3dA1 GLU 479 HA -0.08 0.11 0.68 -0.75 4.29 4.24 2d3dA1 GLU 479 HB2 -0.14 -0.04 0.01 -0.04 2.09 1.89 2d3dA1 GLU 479 HB3 -0.13 0.13 0.07 -0.04 1.99 2.02 2d3dA1 GLU 479 HG2 -0.07 0.00 -0.25 -0.04 2.34 1.98 2d3dA1 GLU 479 HG3 -0.07 -0.02 -0.02 -0.04 2.34 2.18 2d3dA1 LEU 480 H -0.19 0.62 -0.03 -0.55 8.37 8.23 2d3dA1 LEU 480 HA -0.19 -0.01 0.30 -0.75 4.35 3.70 2d3dA1 LEU 480 HB2 -0.16 0.15 -0.12 -0.04 1.64 1.47 2d3dA1 LEU 480 HB3 -0.31 0.03 0.05 -0.04 1.64 1.37 2d3dA1 LEU 480 HG -0.41 -0.03 -0.22 -0.04 1.64 0.94 2d3dA1 LEU 480 HD13 0.04 0.00 0.00 -0.04 0.93 0.94 2d3dA1 LEU 480 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.58 2d3dA1 ILE 481 H -0.37 0.54 -0.22 -0.55 8.25 7.65 2d3dA1 ILE 481 HA -1.82 0.02 0.16 -0.75 4.18 1.79 2d3dA1 ILE 481 HB -0.32 -0.00 0.09 -0.04 1.89 1.62 2d3dA1 ILE 481 HG12 -0.23 0.12 -0.09 -0.04 1.49 1.25 2d3dA1 ILE 481 HG13 -0.89 0.01 -0.32 -0.04 1.21 -0.03 2d3dA1 ILE 481 HG23 -0.21 0.02 0.01 -0.04 0.93 0.71 2d3dA1 ILE 481 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.72 2d3dA1 TYR 482 H -0.16 0.32 -0.58 -0.55 8.29 7.32 2d3dA1 TYR 482 HA -0.06 0.14 0.74 -0.75 4.56 4.63 2d3dA1 TYR 482 HB2 -0.12 0.12 0.04 -0.04 3.06 3.06 2d3dA1 TYR 482 HB3 -0.06 -0.09 0.10 -0.04 2.98 2.88 2d3dA1 TYR 482 HD2 -0.08 0.11 0.00 -0.04 7.15 7.14 2d3dA1 TYR 482 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 2d3dA1 LEU 483 H -0.19 0.48 -0.20 -0.55 8.37 7.92 2d3dA1 LEU 483 HA 0.04 -0.05 0.42 -0.75 4.35 4.01 2d3dA1 LEU 483 HB2 0.16 0.09 0.06 -0.04 1.64 1.91 2d3dA1 LEU 483 HB3 0.10 -0.13 0.01 -0.04 1.64 1.58 2d3dA1 LEU 483 HG -0.08 0.16 0.09 -0.04 1.64 1.77 2d3dA1 LEU 483 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2d3dA1 LEU 483 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 2d3dA1 ASP 484 H 0.06 0.00 0.18 -0.55 8.40 8.10 2d3dA1 ASP 484 HA 0.10 0.36 0.90 -0.75 4.63 5.23 2d3dA1 ASP 484 HB2 0.05 -0.11 0.20 -0.04 2.71 2.81 2d3dA1 ASP 484 HB3 0.06 0.20 0.07 -0.04 2.70 2.99 2d3dA1 ASP 485 H 0.04 0.22 0.15 -0.55 8.40 8.26 2d3dA1 ASP 485 HA 0.02 0.13 0.34 -0.75 4.63 4.36 2d3dA1 ASP 485 HB2 0.02 0.08 0.11 -0.04 2.71 2.87 2d3dA1 ASP 485 HB3 0.02 -0.03 0.13 -0.04 2.70 2.78 2d3dA1 GLU 486 H 0.02 0.08 -0.15 -0.55 8.60 8.02 2d3dA1 GLU 486 HA 0.01 0.10 0.28 -0.75 4.29 3.93 2d3dA1 GLU 486 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2d3dA1 GLU 486 HB3 0.02 -0.03 0.07 -0.04 1.99 2.00 2d3dA1 GLU 486 HG2 0.01 0.03 -0.28 -0.04 2.34 2.06 2d3dA1 GLU 486 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2d3dA1 THR 487 H 0.03 0.03 -0.26 -0.55 8.28 7.53 2d3dA1 THR 487 HA 0.02 0.09 0.38 -0.75 4.39 4.13 2d3dA1 THR 487 HB 0.04 0.01 0.12 -0.04 4.32 4.45 2d3dA1 THR 487 HG23 0.02 0.03 -0.08 -0.04 1.22 1.16 2d3dA1 LEU 488 H 0.04 0.59 -0.13 -0.55 8.37 8.32 2d3dA1 LEU 488 HA 0.02 0.05 0.38 -0.75 4.35 4.05 2d3dA1 LEU 488 HB2 -0.01 0.10 0.09 -0.04 1.64 1.79 2d3dA1 LEU 488 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.45 2d3dA1 LEU 488 HG 0.12 0.09 -0.13 -0.04 1.64 1.68 2d3dA1 LEU 488 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 2d3dA1 LEU 488 HD23 0.16 0.00 -0.07 -0.04 0.89 0.94 2d3dA1 GLU 489 H -0.00 0.49 -0.20 -0.55 8.60 8.34 2d3dA1 GLU 489 HA -0.02 0.19 0.25 -0.75 4.29 3.95 2d3dA1 GLU 489 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 2d3dA1 GLU 489 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 2d3dA1 GLU 489 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.15 2d3dA1 GLU 489 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 2d3dA1 LYS 490 H 0.01 0.49 -0.15 -0.55 8.42 8.22 2d3dA1 LYS 490 HA 0.01 0.01 0.38 -0.75 4.32 3.97 2d3dA1 LYS 490 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 2d3dA1 LYS 490 HB3 0.01 -0.04 0.05 -0.04 1.79 1.78 2d3dA1 LYS 490 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 2d3dA1 LYS 490 HG3 0.01 0.07 0.07 -0.04 1.46 1.56 2d3dA1 LYS 490 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 2d3dA1 LYS 490 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2d3dA1 LYS 490 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2d3dA1 LYS 490 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2d3dA1 LYS 491 H 0.01 0.34 -0.48 -0.55 8.42 7.75 2d3dA1 LYS 491 HA 0.03 0.11 0.71 -0.75 4.32 4.42 2d3dA1 LYS 491 HB2 0.03 0.04 0.09 -0.04 1.87 1.99 2d3dA1 LYS 491 HB3 0.04 -0.07 0.09 -0.04 1.79 1.82 2d3dA1 LYS 491 HG2 0.03 -0.00 0.02 -0.04 1.46 1.46 2d3dA1 LYS 491 HG3 0.02 0.01 -0.08 -0.04 1.46 1.38 2d3dA1 LYS 491 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 2d3dA1 LYS 491 HD3 0.04 -0.04 -0.11 -0.04 1.68 1.52 2d3dA1 LYS 491 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 2d3dA1 LYS 491 HE3 0.04 0.04 -0.04 -0.04 2.99 3.00 2d3dA1 GLY 492 H 0.02 0.47 -0.40 -0.55 8.43 7.97 2d3dA1 GLY 492 HA2 0.05 0.00 0.24 -0.51 4.01 3.79 2d3dA1 GLY 492 HA3 0.08 0.15 0.78 -0.51 4.01 4.52 2d3dA1 VAL 493 H -0.05 0.61 -0.03 -0.55 8.24 8.22 2d3dA1 VAL 493 HA -0.32 0.05 0.74 -0.75 4.13 3.85 2d3dA1 VAL 493 HB -0.20 -0.02 -0.07 -0.04 2.12 1.78 2d3dA1 VAL 493 HG13 -0.73 -0.01 -0.14 -0.04 0.97 0.05 2d3dA1 VAL 493 HG23 -0.35 0.04 -0.09 -0.04 0.95 0.51 2d3dA1 LEU 494 H 0.07 0.35 -0.04 -0.55 8.37 8.21 2d3dA1 LEU 494 HA 0.00 0.13 0.32 -0.75 4.35 4.05 2d3dA1 LEU 494 HB2 0.05 -0.04 0.01 -0.04 1.64 1.63 2d3dA1 LEU 494 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2d3dA1 LEU 494 HG 0.07 0.19 -0.02 -0.04 1.64 1.84 2d3dA1 LEU 494 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 2d3dA1 LEU 494 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2d3dA1 ALA 495 H 0.04 0.07 -0.14 -0.55 8.40 7.82 2d3dA1 ALA 495 HA 0.01 0.15 0.69 -0.75 4.34 4.43 2d3dA1 ALA 495 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2d3dA1 LEU 496 H -0.00 0.24 0.20 -0.55 8.37 8.26 2d3dA1 LEU 496 HA -0.02 0.12 0.36 -0.75 4.35 4.05 2d3dA1 LEU 496 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2d3dA1 LEU 496 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 2d3dA1 LEU 496 HG -0.01 -0.01 -0.22 -0.04 1.64 1.36 2d3dA1 LEU 496 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2d3dA1 LEU 496 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 2d3dA1 GLY 497 H -0.00 0.10 -0.16 -0.55 8.43 7.82 2d3dA1 GLY 497 HA2 -0.01 0.09 0.37 -0.51 4.01 3.94 2d3dA1 GLY 497 HA3 -0.00 0.08 0.26 -0.51 4.01 3.83 2d3dA1 ALA 498 H -0.01 0.10 -0.32 -0.55 8.40 7.63 2d3dA1 ALA 498 HA -0.01 0.10 0.37 -0.75 4.34 4.04 2d3dA1 ALA 498 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 2d3dA1 ARG 499 H -0.08 0.54 -0.12 -0.55 8.46 8.24 2d3dA1 ARG 499 HA -0.14 0.03 0.36 -0.75 4.34 3.83 2d3dA1 ARG 499 HB2 -0.05 0.06 0.07 -0.04 1.90 1.95 2d3dA1 ARG 499 HB3 -0.06 -0.07 0.02 -0.04 1.80 1.66 2d3dA1 ARG 499 HG2 -0.12 -0.08 -0.07 -0.04 1.67 1.36 2d3dA1 ARG 499 HG3 -0.09 0.13 -0.15 -0.04 1.67 1.52 2d3dA1 ARG 499 HD2 -0.03 0.03 0.05 -0.04 3.22 3.23 2d3dA1 ARG 499 HD3 -0.05 0.17 -0.06 -0.04 3.22 3.25 2d3dA1 ARG 500 H -0.05 0.49 -0.25 -0.55 8.46 8.09 2d3dA1 ARG 500 HA -0.04 0.00 0.35 -0.75 4.34 3.89 2d3dA1 ARG 500 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 2d3dA1 ARG 500 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 2d3dA1 ARG 500 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.59 2d3dA1 ARG 500 HG3 -0.02 0.10 0.05 -0.04 1.67 1.75 2d3dA1 ARG 500 HD2 -0.01 -0.06 -0.18 -0.04 3.22 2.92 2d3dA1 ARG 500 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2d3dA1 LYS 501 H -0.06 0.48 -0.17 -0.55 8.42 8.11 2d3dA1 LYS 501 HA -0.06 0.01 0.43 -0.75 4.32 3.95 2d3dA1 LYS 501 HB2 -0.04 0.03 0.12 -0.04 1.87 1.93 2d3dA1 LYS 501 HB3 -0.05 0.06 0.15 -0.04 1.79 1.91 2d3dA1 LYS 501 HG2 -0.08 -0.01 -0.13 -0.04 1.46 1.19 2d3dA1 LYS 501 HG3 -0.06 -0.06 0.04 -0.04 1.46 1.34 2d3dA1 LYS 501 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 2d3dA1 LYS 501 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2d3dA1 LYS 501 HE2 -0.08 0.03 0.05 -0.04 2.99 2.95 2d3dA1 LYS 501 HE3 -0.06 -0.10 0.01 -0.04 2.99 2.80 2d3dA1 LEU 502 H -0.15 0.62 -0.06 -0.55 8.37 8.23 2d3dA1 LEU 502 HA -0.28 0.01 0.43 -0.75 4.35 3.76 2d3dA1 LEU 502 HB2 -0.29 0.10 0.16 -0.04 1.64 1.57 2d3dA1 LEU 502 HB3 -0.80 0.01 -0.04 -0.04 1.64 0.76 2d3dA1 LEU 502 HG -0.11 0.05 0.03 -0.04 1.64 1.57 2d3dA1 LEU 502 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 2d3dA1 LEU 502 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 2d3dA1 LEU 503 H -0.21 0.62 -0.13 -0.55 8.37 8.10 2d3dA1 LEU 503 HA -0.12 0.08 0.27 -0.75 4.35 3.83 2d3dA1 LEU 503 HB2 -0.04 0.05 0.12 -0.04 1.64 1.72 2d3dA1 LEU 503 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 2d3dA1 LEU 503 HG -0.08 0.04 0.00 -0.04 1.64 1.56 2d3dA1 LEU 503 HD13 -0.00 -0.05 -0.10 -0.04 0.93 0.73 2d3dA1 LEU 503 HD23 0.16 -0.03 -0.08 -0.04 0.89 0.90 2d3dA1 LYS 504 H -0.08 0.48 -0.28 -0.55 8.42 7.99 2d3dA1 LYS 504 HA 0.02 -0.00 0.49 -0.75 4.32 4.07 2d3dA1 LYS 504 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 2d3dA1 LYS 504 HB3 -0.04 0.11 0.17 -0.04 1.79 1.99 2d3dA1 LYS 504 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 2d3dA1 LYS 504 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 2d3dA1 LYS 504 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2d3dA1 LYS 504 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2d3dA1 LYS 504 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2d3dA1 LYS 504 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2d3dA1 ALA 505 H -0.05 0.64 -0.02 -0.55 8.40 8.42 2d3dA1 ALA 505 HA 0.07 -0.03 0.43 -0.75 4.34 4.05 2d3dA1 ALA 505 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2d3dA1 PHE 506 H 0.11 0.79 -0.04 -0.55 8.34 8.65 2d3dA1 PHE 506 HA 0.11 -0.05 0.40 -0.75 4.62 4.32 2d3dA1 PHE 506 HB2 0.03 0.06 0.15 -0.04 3.15 3.35 2d3dA1 PHE 506 HB3 -0.05 0.28 0.10 -0.04 3.06 3.36 2d3dA1 PHE 506 HD2 0.10 -0.00 -0.08 -0.04 7.28 7.26 2d3dA1 PHE 506 HE2 -0.01 -0.07 -0.12 -0.04 7.38 7.13 2d3dA1 PHE 506 HZ 0.04 -0.08 -0.11 -0.04 7.32 7.13 2d3dA1 GLY 507 H 0.17 0.57 -0.22 -0.55 8.43 8.40 2d3dA1 GLY 507 HA2 0.08 -0.02 0.41 -0.51 4.01 3.97 2d3dA1 GLY 507 HA3 0.09 0.05 0.33 -0.51 4.01 3.97 2d3dA1 ILE 508 H 0.13 0.48 -0.19 -0.55 8.25 8.11 2d3dA1 ILE 508 HA 0.16 -0.02 0.47 -0.75 4.18 4.03 2d3dA1 ILE 508 HB 0.11 0.19 0.16 -0.04 1.89 2.31 2d3dA1 ILE 508 HG12 0.09 -0.07 0.03 -0.04 1.49 1.50 2d3dA1 ILE 508 HG13 0.08 0.13 0.07 -0.04 1.21 1.45 2d3dA1 ILE 508 HG23 0.09 -0.03 -0.10 -0.04 0.93 0.84 2d3dA1 ILE 508 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2d3dA1 VAL 509 H 0.19 0.54 -0.10 -0.55 8.24 8.32 2d3dA1 VAL 509 HA 0.10 -0.01 0.40 -0.75 4.13 3.87 2d3dA1 VAL 509 HB 0.12 0.11 0.14 -0.04 2.12 2.45 2d3dA1 VAL 509 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.82 2d3dA1 VAL 509 HG23 0.27 0.05 -0.06 -0.04 0.95 1.16 2d3dA1 ILE 510 H 0.06 0.78 -0.05 -0.55 8.25 8.49 2d3dA1 ILE 510 HA 0.02 -0.03 0.34 -0.75 4.18 3.76 2d3dA1 ILE 510 HB 0.00 0.12 0.14 -0.04 1.89 2.11 2d3dA1 ILE 510 HG12 -0.85 -0.09 -0.07 -0.04 1.49 0.44 2d3dA1 ILE 510 HG13 -0.25 0.16 -0.00 -0.04 1.21 1.08 2d3dA1 ILE 510 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 2d3dA1 ILE 510 HD13 -0.25 0.03 -0.10 -0.04 0.88 0.53 2d3dA1 ASP 511 H 0.12 0.56 -0.26 -0.55 8.40 8.27 2d3dA1 ASP 511 HA 0.06 -0.01 0.35 -0.75 4.63 4.27 2d3dA1 ASP 511 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 2d3dA1 ASP 511 HB3 0.15 0.15 0.16 -0.04 2.70 3.12 2d3dA1 TYR 512 H 0.36 0.49 -0.13 -0.55 8.29 8.46 2d3dA1 TYR 512 HA 0.05 0.01 0.40 -0.75 4.56 4.27 2d3dA1 TYR 512 HB2 0.04 0.14 0.13 -0.04 3.06 3.32 2d3dA1 TYR 512 HB3 0.04 -0.03 -0.19 -0.04 2.98 2.76 2d3dA1 TYR 512 HD2 0.03 0.25 0.04 -0.04 7.15 7.43 2d3dA1 TYR 512 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 2d3dA1 LYS 513 H 0.23 0.75 -0.13 -0.55 8.42 8.71 2d3dA1 LYS 513 HA 0.30 -0.10 0.29 -0.75 4.32 4.06 2d3dA1 LYS 513 HB2 0.37 0.01 0.03 -0.04 1.87 2.24 2d3dA1 LYS 513 HB3 0.24 0.12 0.14 -0.04 1.79 2.24 2d3dA1 LYS 513 HG2 0.27 0.01 -0.23 -0.04 1.46 1.47 2d3dA1 LYS 513 HG3 0.45 -0.07 -0.01 -0.04 1.46 1.79 2d3dA1 LYS 513 HD2 0.34 -0.01 -0.07 -0.04 1.69 1.91 2d3dA1 LYS 513 HD3 0.33 0.03 -0.05 -0.04 1.68 1.95 2d3dA1 LYS 513 HE2 -0.18 -0.05 -0.04 -0.04 2.99 2.68 2d3dA1 LYS 513 HE3 0.03 0.07 -0.00 -0.04 2.99 3.05 2d3dA1 GLU 514 H 0.14 0.77 -0.07 -0.55 8.60 8.90 2d3dA1 GLU 514 HA 0.12 0.02 0.41 -0.75 4.29 4.08 2d3dA1 GLU 514 HB2 0.09 0.08 0.10 -0.04 2.09 2.31 2d3dA1 GLU 514 HB3 0.08 -0.07 0.09 -0.04 1.99 2.05 2d3dA1 GLU 514 HG2 0.17 -0.06 -0.00 -0.04 2.34 2.41 2d3dA1 GLU 514 HG3 0.18 0.20 0.09 -0.04 2.34 2.77 2d3dA1 ARG 515 H 0.06 0.37 -0.41 -0.55 8.46 7.93 2d3dA1 ARG 515 HA 0.02 0.09 0.73 -0.75 4.34 4.43 2d3dA1 ARG 515 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 2d3dA1 ARG 515 HB3 -0.03 -0.08 0.13 -0.04 1.80 1.78 2d3dA1 ARG 515 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.54 2d3dA1 ARG 515 HG3 -0.02 0.16 0.02 -0.04 1.67 1.79 2d3dA1 ARG 515 HD2 -0.21 0.01 -0.08 -0.04 3.22 2.90 2d3dA1 ARG 515 HD3 -0.11 -0.06 -0.01 -0.04 3.22 3.00 2d3dA1 ASP 516 H 0.11 0.52 -0.38 -0.55 8.40 8.10 2d3dA1 ASP 516 HA 0.14 0.03 0.36 -0.75 4.63 4.41 2d3dA1 ASP 516 HB2 0.05 -0.00 -0.17 -0.04 2.71 2.54 2d3dA1 ASP 516 HB3 0.04 0.06 0.23 -0.04 2.70 2.99 2d3dA1 LEU 517 H 0.15 0.68 -0.08 -0.55 8.37 8.57 2d3dA1 LEU 517 HA 0.11 0.18 0.76 -0.75 4.35 4.64 2d3dA1 LEU 517 HB2 0.10 0.01 0.06 -0.04 1.64 1.76 2d3dA1 LEU 517 HB3 0.20 -0.08 0.14 -0.04 1.64 1.85 2d3dA1 LEU 517 HG 0.02 0.21 -0.32 -0.04 1.64 1.50 2d3dA1 LEU 517 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 2d3dA1 LEU 517 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2d3dA1 ILE 518 H 0.22 0.16 -0.26 -0.55 8.25 7.82 2d3dA1 ILE 518 HA 0.07 0.17 0.86 -0.75 4.18 4.53 2d3dA1 ILE 518 HB 0.32 -0.02 -0.03 -0.04 1.89 2.13 2d3dA1 ILE 518 HG12 -0.02 0.08 -0.06 -0.04 1.49 1.45 2d3dA1 ILE 518 HG13 0.20 -0.11 -0.47 -0.04 1.21 0.78 2d3dA1 ILE 518 HG23 -0.29 0.06 -0.12 -0.04 0.93 0.53 2d3dA1 ILE 518 HD13 -0.07 0.03 -0.05 -0.04 0.88 0.75 2d3dA1 ASP 519 H 0.03 0.19 0.09 -0.55 8.40 8.16 2d3dA1 ASP 519 HA 0.09 0.08 0.30 -0.75 4.63 4.34 2d3dA1 ASP 519 HB2 0.03 0.10 0.15 -0.04 2.71 2.95 2d3dA1 ASP 519 HB3 0.03 -0.05 0.13 -0.04 2.70 2.76 2d3dA1 ARG 520 H 0.10 0.17 0.19 -0.55 8.46 8.36 2d3dA1 ARG 520 HA 0.23 0.15 0.39 -0.75 4.34 4.36 2d3dA1 ARG 520 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2d3dA1 ARG 520 HB3 0.05 -0.03 0.10 -0.04 1.80 1.87 2d3dA1 ARG 520 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 2d3dA1 ARG 520 HG3 0.04 -0.02 -0.05 -0.04 1.67 1.60 2d3dA1 ARG 520 HD2 -0.14 0.02 0.04 -0.04 3.22 3.10 2d3dA1 ARG 520 HD3 -0.11 -0.07 0.13 -0.04 3.22 3.13 2d3dA1 SER 521 H 0.10 0.03 -0.35 -0.55 8.46 7.70 2d3dA1 SER 521 HA 0.10 0.09 0.35 -0.75 4.49 4.27 2d3dA1 SER 521 HB2 0.05 0.04 0.03 -0.04 3.95 4.03 2d3dA1 SER 521 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 2d3dA1 ALA 522 H 0.16 0.50 -0.43 -0.55 8.40 8.09 2d3dA1 ALA 522 HA 0.03 0.10 0.49 -0.75 4.34 4.20 2d3dA1 ALA 522 HB3 -0.27 -0.00 0.00 -0.04 1.41 1.11 2d3dA1 TYR 523 H 0.48 0.44 -0.38 -0.55 8.29 8.28 2d3dA1 TYR 523 HA 0.33 0.09 0.21 -0.75 4.56 4.44 2d3dA1 TYR 523 HB2 0.11 0.14 0.10 -0.04 3.06 3.37 2d3dA1 TYR 523 HB3 0.07 -0.03 0.05 -0.04 2.98 3.02 2d3dA1 TYR 523 HD2 0.09 0.00 -0.02 -0.04 7.15 7.19 2d3dA1 TYR 523 HE2 0.13 0.08 -0.16 -0.04 6.85 6.86