============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 49.830 19.843 -1.097 -99.200 -91.000 HIS 9 0.900 30.072 30.440 3.494 -99.200 -91.000 TYR 17 0.840 20.839 23.277 2.403 -99.200 -91.000 HIS 39 0.900 -1.384 15.487 7.370 -99.200 -91.000 TRP 53 1.040 -7.605 9.552 23.420 -99.200 -91.000 TRP6 53 1.020 -8.379 10.319 25.524 -99.200 -91.000 PHE 60 1.000 -5.632 10.580 31.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngmB1 GLY 435 HA2 0.03 -0.08 0.12 -0.51 4.01 3.57 1ngmB1 GLY 435 HA3 0.04 -0.02 0.05 -0.51 4.01 3.57 1ngmB1 SER 436 H 0.05 0.01 0.05 -0.55 8.46 8.03 1ngmB1 SER 436 HA 0.03 0.19 0.64 -0.75 4.49 4.60 1ngmB1 SER 436 HB2 0.05 -0.06 0.06 -0.04 3.95 3.97 1ngmB1 SER 436 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 1ngmB1 TYR 437 H 0.15 -0.04 -0.11 -0.55 8.29 7.74 1ngmB1 TYR 437 HA 0.00 0.18 0.75 -0.75 4.56 4.74 1ngmB1 TYR 437 HB2 0.00 -0.02 0.06 -0.04 3.06 3.07 1ngmB1 TYR 437 HB3 0.00 -0.03 0.18 -0.04 2.98 3.09 1ngmB1 TYR 437 HD2 0.00 -0.07 0.07 -0.04 7.15 7.12 1ngmB1 TYR 437 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 1ngmB1 CYS 438 H 0.48 0.02 0.07 -0.55 8.50 8.52 1ngmB1 CYS 438 HA -0.16 0.07 0.31 -0.75 4.58 4.05 1ngmB1 CYS 438 HB2 0.03 0.03 0.05 -0.04 2.97 3.05 1ngmB1 CYS 438 HB3 0.20 -0.07 0.11 -0.04 2.97 3.17 1ngmB1 PRO 439 HA -0.01 0.20 0.04 -0.51 4.44 4.16 1ngmB1 PRO 439 HB2 -0.01 0.06 0.06 -0.04 2.28 2.34 1ngmB1 PRO 439 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 1ngmB1 PRO 439 HG2 -0.01 0.02 -0.04 -0.04 2.03 1.95 1ngmB1 PRO 439 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 1ngmB1 PRO 439 HD2 -0.04 0.01 0.12 -0.04 3.68 3.73 1ngmB1 PRO 439 HD3 -0.09 0.14 0.17 -0.04 3.65 3.83 1ngmB1 ARG 440 H 0.00 0.06 0.11 -0.55 8.46 8.09 1ngmB1 ARG 440 HA 0.02 0.10 0.44 -0.75 4.34 4.15 1ngmB1 ARG 440 HB2 0.01 0.08 0.11 -0.04 1.90 2.05 1ngmB1 ARG 440 HB3 0.01 -0.08 0.06 -0.04 1.80 1.75 1ngmB1 ARG 440 HG2 0.02 0.01 -0.22 -0.04 1.67 1.43 1ngmB1 ARG 440 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1ngmB1 ARG 440 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1ngmB1 ARG 440 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 1ngmB1 ASN 441 H 0.02 0.16 0.15 -0.55 8.53 8.31 1ngmB1 ASN 441 HA 0.02 0.07 0.65 -0.75 4.76 4.75 1ngmB1 ASN 441 HB2 0.03 0.08 0.07 -0.04 2.88 3.02 1ngmB1 ASN 441 HB3 0.03 -0.01 0.06 -0.04 2.79 2.84 1ngmB1 ASN 441 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1ngmB1 ASN 441 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1ngmB1 LEU 442 H 0.03 0.14 0.11 -0.55 8.37 8.11 1ngmB1 LEU 442 HA 0.02 0.09 0.23 -0.75 4.35 3.94 1ngmB1 LEU 442 HB2 0.05 -0.06 0.13 -0.04 1.64 1.71 1ngmB1 LEU 442 HB3 0.02 0.03 0.06 -0.04 1.64 1.70 1ngmB1 LEU 442 HG 0.02 0.07 0.13 -0.04 1.64 1.82 1ngmB1 LEU 442 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 1ngmB1 LEU 442 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1ngmB1 HIS 443 H 0.13 0.10 -0.07 -0.55 8.41 8.01 1ngmB1 HIS 443 HA 0.01 0.26 0.84 -0.75 4.63 4.98 1ngmB1 HIS 443 HB2 0.01 -0.05 0.06 -0.04 3.26 3.24 1ngmB1 HIS 443 HB3 0.01 -0.00 0.19 -0.04 3.20 3.35 1ngmB1 HIS 443 HD2 0.02 0.16 -0.19 -0.04 6.97 6.91 1ngmB1 HIS 443 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1ngmB1 LEU 444 H 0.10 0.38 -0.31 -0.55 8.37 8.00 1ngmB1 LEU 444 HA 0.06 0.13 0.48 -0.75 4.35 4.26 1ngmB1 LEU 444 HB2 0.05 0.08 -0.01 -0.04 1.64 1.72 1ngmB1 LEU 444 HB3 0.04 -0.01 0.10 -0.04 1.64 1.73 1ngmB1 LEU 444 HG 0.03 -0.02 -0.17 -0.04 1.64 1.44 1ngmB1 LEU 444 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1ngmB1 LEU 444 HD23 0.01 0.01 0.08 -0.04 0.89 0.94 1ngmB1 LEU 445 H 0.09 0.12 0.21 -0.55 8.37 8.25 1ngmB1 LEU 445 HA 0.06 0.17 0.83 -0.75 4.35 4.66 1ngmB1 LEU 445 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1ngmB1 LEU 445 HB3 0.03 0.01 0.13 -0.04 1.64 1.77 1ngmB1 LEU 445 HG 0.03 0.04 0.04 -0.04 1.64 1.72 1ngmB1 LEU 445 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1ngmB1 LEU 445 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1ngmB1 PRO 446 HA 0.14 0.03 0.41 -0.51 4.44 4.51 1ngmB1 PRO 446 HB2 0.18 -0.01 -0.06 -0.04 2.28 2.35 1ngmB1 PRO 446 HB3 0.38 0.03 0.03 -0.04 2.02 2.42 1ngmB1 PRO 446 HG2 0.13 0.04 0.05 -0.04 2.03 2.21 1ngmB1 PRO 446 HG3 0.13 0.07 0.04 -0.04 2.03 2.22 1ngmB1 PRO 446 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1ngmB1 PRO 446 HD3 0.07 0.19 0.24 -0.04 3.65 4.11 1ngmB1 THR 447 H 0.11 0.13 0.17 -0.55 8.28 8.14 1ngmB1 THR 447 HA -0.01 0.25 0.90 -0.75 4.39 4.78 1ngmB1 THR 447 HB -0.06 -0.04 0.10 -0.04 4.32 4.29 1ngmB1 THR 447 HG23 -0.31 0.06 -0.04 -0.04 1.22 0.89 1ngmB1 THR 448 H 0.01 0.26 0.15 -0.55 8.28 8.15 1ngmB1 THR 448 HA 0.08 0.13 0.47 -0.75 4.39 4.32 1ngmB1 THR 448 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 1ngmB1 THR 448 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 1ngmB1 ASP 449 H 0.03 0.11 -0.25 -0.55 8.40 7.74 1ngmB1 ASP 449 HA 0.04 0.09 0.38 -0.75 4.63 4.38 1ngmB1 ASP 449 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1ngmB1 ASP 449 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1ngmB1 THR 450 H 0.08 0.39 -0.38 -0.55 8.28 7.83 1ngmB1 THR 450 HA -0.01 0.18 0.88 -0.75 4.39 4.70 1ngmB1 THR 450 HB -0.10 0.04 0.06 -0.04 4.32 4.28 1ngmB1 THR 450 HG23 0.05 -0.00 -0.00 -0.04 1.22 1.22 1ngmB1 TYR 451 H 0.18 0.33 -0.17 -0.55 8.29 8.08 1ngmB1 TYR 451 HA 0.01 0.15 0.70 -0.75 4.56 4.66 1ngmB1 TYR 451 HB2 -0.00 0.01 0.17 -0.04 3.06 3.21 1ngmB1 TYR 451 HB3 0.00 -0.00 0.10 -0.04 2.98 3.03 1ngmB1 TYR 451 HD2 0.00 0.07 -0.05 -0.04 7.15 7.14 1ngmB1 TYR 451 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1ngmB1 LEU 452 H 0.07 0.09 -0.08 -0.55 8.37 7.90 1ngmB1 LEU 452 HA 0.05 0.19 0.85 -0.75 4.35 4.69 1ngmB1 LEU 452 HB2 0.04 -0.06 0.10 -0.04 1.64 1.68 1ngmB1 LEU 452 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1ngmB1 LEU 452 HG 0.05 0.02 -0.09 -0.04 1.64 1.58 1ngmB1 LEU 452 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1ngmB1 LEU 452 HD23 0.03 0.02 0.02 -0.04 0.89 0.91 1ngmB1 SER 453 H 0.02 0.16 -0.17 -0.55 8.46 7.92 1ngmB1 SER 453 HA 0.00 0.12 0.33 -0.75 4.49 4.19 1ngmB1 SER 453 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 1ngmB1 SER 453 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 1ngmB1 LYS 454 H -0.01 -0.03 -1.06 -0.55 8.42 6.77 1ngmB1 LYS 454 HA -0.03 0.08 0.59 -0.75 4.32 4.20 1ngmB1 LYS 454 HB2 -0.06 0.00 -0.07 -0.04 1.87 1.71 1ngmB1 LYS 454 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.62 1ngmB1 LYS 454 HG2 -0.08 -0.03 0.04 -0.04 1.46 1.35 1ngmB1 LYS 454 HG3 -0.17 0.19 0.05 -0.04 1.46 1.49 1ngmB1 LYS 454 HD2 -0.26 -0.02 0.00 -0.04 1.69 1.37 1ngmB1 LYS 454 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.55 1ngmB1 LYS 454 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1ngmB1 LYS 454 HE3 -0.10 -0.00 0.00 -0.04 2.99 2.85 1ngmB1 VAL 455 H 0.01 0.53 -0.20 -0.55 8.24 8.03 1ngmB1 VAL 455 HA 0.01 0.09 0.86 -0.75 4.13 4.33 1ngmB1 VAL 455 HB 0.02 0.08 0.10 -0.04 2.12 2.27 1ngmB1 VAL 455 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1ngmB1 VAL 455 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.84 1ngmB1 SER 456 H 0.00 0.07 0.10 -0.55 8.46 8.09 1ngmB1 SER 456 HA 0.00 0.04 0.32 -0.75 4.49 4.10 1ngmB1 SER 456 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1ngmB1 SER 456 HB3 0.00 -0.12 0.05 -0.04 3.93 3.83 1ngmB1 ASP 457 H 0.00 0.01 0.16 -0.55 8.40 8.03 1ngmB1 ASP 457 HA 0.00 0.26 0.73 -0.75 4.63 4.87 1ngmB1 ASP 457 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 1ngmB1 ASP 457 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1ngmB1 ASP 458 H 0.00 -0.04 0.00 -0.55 8.40 7.82 1ngmB1 ASP 458 HA 0.00 0.06 0.39 -0.75 4.63 4.33 1ngmB1 ASP 458 HB2 0.00 -0.01 0.11 -0.04 2.71 2.78 1ngmB1 ASP 458 HB3 0.00 0.13 -0.06 -0.04 2.70 2.73 1ngmB1 PRO 459 HA 0.00 0.18 0.51 -0.51 4.44 4.62 1ngmB1 PRO 459 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 1ngmB1 PRO 459 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1ngmB1 PRO 459 HG2 0.00 -0.02 0.08 -0.04 2.03 2.04 1ngmB1 PRO 459 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1ngmB1 PRO 459 HD2 0.00 -0.05 0.22 -0.04 3.68 3.80 1ngmB1 PRO 459 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 1ngmB1 ASP 460 H 0.00 0.03 -0.07 -0.55 8.40 7.81 1ngmB1 ASP 460 HA -0.00 0.21 0.71 -0.75 4.63 4.79 1ngmB1 ASP 460 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 1ngmB1 ASP 460 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.63 1ngmB1 ASN 461 H 0.00 0.04 -0.10 -0.55 8.53 7.92 1ngmB1 ASN 461 HA 0.00 0.18 0.59 -0.75 4.76 4.78 1ngmB1 ASN 461 HB2 0.00 -0.01 0.10 -0.04 2.88 2.92 1ngmB1 ASN 461 HB3 0.00 0.01 0.20 -0.04 2.79 2.97 1ngmB1 ASN 461 HD21 0.00 0.04 -0.00 -0.04 7.03 7.02 1ngmB1 ASN 461 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 1ngmB1 LEU 462 H 0.00 0.48 -0.29 -0.55 8.37 8.01 1ngmB1 LEU 462 HA 0.00 0.15 0.48 -0.75 4.35 4.23 1ngmB1 LEU 462 HB2 0.00 0.03 0.03 -0.04 1.64 1.65 1ngmB1 LEU 462 HB3 0.00 -0.06 0.15 -0.04 1.64 1.70 1ngmB1 LEU 462 HG 0.00 0.12 -0.23 -0.04 1.64 1.48 1ngmB1 LEU 462 HD13 -0.00 0.04 -0.04 -0.04 0.93 0.89 1ngmB1 LEU 462 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ngmB1 GLU 463 H 0.00 0.21 -1.15 -0.55 8.60 7.12 1ngmB1 GLU 463 HA 0.00 0.10 0.61 -0.75 4.29 4.25 1ngmB1 GLU 463 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 1ngmB1 GLU 463 HB3 0.00 0.02 0.16 -0.04 1.99 2.13 1ngmB1 GLU 463 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1ngmB1 GLU 463 HG3 0.00 -0.05 -0.15 -0.04 2.34 2.11 1ngmB1 ASP 464 H 0.00 0.16 -0.45 -0.55 8.40 7.56 1ngmB1 ASP 464 HA 0.00 0.20 0.73 -0.75 4.63 4.81 1ngmB1 ASP 464 HB2 0.00 0.03 0.13 -0.04 2.71 2.84 1ngmB1 ASP 464 HB3 0.00 0.01 -0.15 -0.04 2.70 2.52 1ngmB1 VAL 465 H 0.01 0.09 0.06 -0.55 8.24 7.85 1ngmB1 VAL 465 HA 0.01 0.28 0.87 -0.75 4.13 4.54 1ngmB1 VAL 465 HB 0.01 0.01 0.15 -0.04 2.12 2.25 1ngmB1 VAL 465 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1ngmB1 VAL 465 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1ngmB1 ASP 466 H 0.01 0.06 -0.15 -0.55 8.40 7.77 1ngmB1 ASP 466 HA 0.02 0.00 0.60 -0.75 4.63 4.50 1ngmB1 ASP 466 HB2 0.01 0.07 0.03 -0.04 2.71 2.78 1ngmB1 ASP 466 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.61 1ngmB1 ASP 467 H 0.02 -0.06 0.11 -0.55 8.40 7.91 1ngmB1 ASP 467 HA 0.01 0.19 0.54 -0.75 4.63 4.61 1ngmB1 ASP 467 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1ngmB1 ASP 467 HB3 0.01 0.17 -0.38 -0.04 2.70 2.46 1ngmB1 GLU 468 H 0.00 0.15 0.05 -0.55 8.60 8.25 1ngmB1 GLU 468 HA -0.01 0.07 0.36 -0.75 4.29 3.96 1ngmB1 GLU 468 HB2 -0.01 0.10 -0.46 -0.04 2.09 1.68 1ngmB1 GLU 468 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 1ngmB1 GLU 468 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1ngmB1 GLU 468 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.23 1ngmB1 GLU 469 H -0.01 0.67 0.23 -0.55 8.60 8.94 1ngmB1 GLU 469 HA -0.09 0.12 0.46 -0.75 4.29 4.02 1ngmB1 GLU 469 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1ngmB1 GLU 469 HB3 0.01 -0.02 0.02 -0.04 1.99 1.97 1ngmB1 GLU 469 HG2 -0.08 0.00 -0.06 -0.04 2.34 2.16 1ngmB1 GLU 469 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 1ngmB1 LEU 470 H 0.03 0.10 -0.22 -0.55 8.37 7.73 1ngmB1 LEU 470 HA 0.37 0.16 0.49 -0.75 4.35 4.63 1ngmB1 LEU 470 HB2 0.09 0.13 0.09 -0.04 1.64 1.91 1ngmB1 LEU 470 HB3 0.05 -0.26 0.11 -0.04 1.64 1.50 1ngmB1 LEU 470 HG 0.10 0.01 -0.20 -0.04 1.64 1.51 1ngmB1 LEU 470 HD13 0.03 0.06 -0.05 -0.04 0.93 0.94 1ngmB1 LEU 470 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1ngmB1 ASN 471 H 0.01 -0.14 -0.36 -0.55 8.53 7.50 1ngmB1 ASN 471 HA 0.02 0.10 0.33 -0.75 4.76 4.45 1ngmB1 ASN 471 HB2 -0.00 -0.27 0.13 -0.04 2.88 2.69 1ngmB1 ASN 471 HB3 -0.01 0.10 0.12 -0.04 2.79 2.97 1ngmB1 ASN 471 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1ngmB1 ASN 471 HD22 -0.00 0.04 0.05 -0.04 7.74 7.78 1ngmB1 ALA 472 H -0.09 0.20 -1.34 -0.55 8.40 6.63 1ngmB1 ALA 472 HA -0.05 0.13 0.84 -0.75 4.34 4.51 1ngmB1 ALA 472 HB3 -0.12 0.02 0.08 -0.04 1.41 1.34 1ngmB1 HIS 473 H 0.01 0.50 0.00 -0.55 8.41 8.38 1ngmB1 HIS 473 HA -0.00 0.13 0.74 -0.75 4.63 4.74 1ngmB1 HIS 473 HB2 -0.00 0.07 0.15 -0.04 3.26 3.45 1ngmB1 HIS 473 HB3 -0.00 -0.05 0.22 -0.04 3.20 3.33 1ngmB1 HIS 473 HD2 0.00 -0.02 0.04 -0.04 6.97 6.95 1ngmB1 HIS 473 HE1 0.00 -0.08 -0.13 -0.04 7.75 7.49 1ngmB1 LEU 474 H 0.01 0.16 -0.69 -0.55 8.37 7.31 1ngmB1 LEU 474 HA 0.02 0.15 0.88 -0.75 4.35 4.65 1ngmB1 LEU 474 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 1ngmB1 LEU 474 HB3 0.02 0.04 -0.08 -0.04 1.64 1.58 1ngmB1 LEU 474 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 1ngmB1 LEU 474 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1ngmB1 LEU 474 HD23 0.05 -0.05 -0.17 -0.04 0.89 0.68 1ngmB1 LEU 475 H 0.01 0.15 0.00 -0.55 8.37 7.99 1ngmB1 LEU 475 HA -0.00 0.04 0.30 -0.75 4.35 3.94 1ngmB1 LEU 475 HB2 0.00 -0.10 -0.17 -0.04 1.64 1.33 1ngmB1 LEU 475 HB3 0.00 0.04 0.00 -0.04 1.64 1.64 1ngmB1 LEU 475 HG 0.01 0.04 0.04 -0.04 1.64 1.69 1ngmB1 LEU 475 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1ngmB1 LEU 475 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1ngmB1 ASN 476 H -0.00 0.03 0.12 -0.55 8.53 8.13 1ngmB1 ASN 476 HA -0.00 0.26 0.37 -0.75 4.76 4.63 1ngmB1 ASN 476 HB2 -0.00 -0.07 0.25 -0.04 2.88 3.01 1ngmB1 ASN 476 HB3 -0.00 0.15 0.16 -0.04 2.79 3.05 1ngmB1 ASN 476 HD21 -0.00 0.04 0.04 -0.04 7.03 7.06 1ngmB1 ASN 476 HD22 -0.00 0.13 0.08 -0.04 7.74 7.90 1ngmB1 GLU 477 H -0.00 0.16 0.18 -0.55 8.60 8.38 1ngmB1 GLU 477 HA -0.00 0.21 0.61 -0.75 4.29 4.35 1ngmB1 GLU 477 HB2 -0.00 -0.05 0.23 -0.04 2.09 2.23 1ngmB1 GLU 477 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 1ngmB1 GLU 477 HG2 -0.01 0.05 0.02 -0.04 2.34 2.37 1ngmB1 GLU 477 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1ngmB1 GLU 478 H 0.00 0.15 0.12 -0.55 8.60 8.33 1ngmB1 GLU 478 HA 0.00 0.12 0.36 -0.75 4.29 4.01 1ngmB1 GLU 478 HB2 0.00 -0.03 0.17 -0.04 2.09 2.19 1ngmB1 GLU 478 HB3 0.00 0.06 -0.04 -0.04 1.99 1.97 1ngmB1 GLU 478 HG2 0.01 0.03 0.08 -0.04 2.34 2.41 1ngmB1 GLU 478 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1ngmB1 ALA 479 H 0.00 -0.04 -0.54 -0.55 8.40 7.28 1ngmB1 ALA 479 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1ngmB1 ALA 479 HB3 0.00 0.00 -0.02 -0.04 1.41 1.35 1ngmB1 SER 480 H -0.00 0.34 -0.32 -0.55 8.46 7.93 1ngmB1 SER 480 HA -0.00 0.04 0.59 -0.75 4.49 4.36 1ngmB1 SER 480 HB2 -0.01 0.21 0.08 -0.04 3.95 4.19 1ngmB1 SER 480 HB3 -0.01 0.03 0.21 -0.04 3.93 4.12 1ngmB1 LYS 481 H 0.00 0.67 -0.11 -0.55 8.42 8.43 1ngmB1 LYS 481 HA 0.01 0.04 0.42 -0.75 4.32 4.03 1ngmB1 LYS 481 HB2 0.01 0.07 0.05 -0.04 1.87 1.96 1ngmB1 LYS 481 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.69 1ngmB1 LYS 481 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1ngmB1 LYS 481 HG3 0.00 0.07 -0.03 -0.04 1.46 1.45 1ngmB1 LYS 481 HD2 0.00 -0.07 -0.12 -0.04 1.69 1.46 1ngmB1 LYS 481 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 1ngmB1 LYS 481 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1ngmB1 LYS 481 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1ngmB1 LEU 482 H 0.01 0.24 -0.42 -0.55 8.37 7.66 1ngmB1 LEU 482 HA 0.03 0.07 0.48 -0.75 4.35 4.17 1ngmB1 LEU 482 HB2 0.02 0.15 0.17 -0.04 1.64 1.93 1ngmB1 LEU 482 HB3 0.02 0.08 0.04 -0.04 1.64 1.74 1ngmB1 LEU 482 HG 0.03 -0.04 0.07 -0.04 1.64 1.66 1ngmB1 LEU 482 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1ngmB1 LEU 482 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1ngmB1 LYS 483 H 0.03 0.28 -0.30 -0.55 8.42 7.88 1ngmB1 LYS 483 HA 0.08 0.06 0.53 -0.75 4.32 4.23 1ngmB1 LYS 483 HB2 0.03 0.08 0.16 -0.04 1.87 2.09 1ngmB1 LYS 483 HB3 0.01 0.08 0.14 -0.04 1.79 1.99 1ngmB1 LYS 483 HG2 0.10 -0.05 -0.05 -0.04 1.46 1.42 1ngmB1 LYS 483 HG3 0.08 -0.01 0.06 -0.04 1.46 1.55 1ngmB1 LYS 483 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 1ngmB1 LYS 483 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1ngmB1 LYS 483 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 1ngmB1 LYS 483 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1ngmB1 GLU 484 H 0.02 0.52 0.01 -0.55 8.60 8.61 1ngmB1 GLU 484 HA 0.05 0.01 0.39 -0.75 4.29 3.98 1ngmB1 GLU 484 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1ngmB1 GLU 484 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 1ngmB1 GLU 484 HG2 0.05 0.00 -0.15 -0.04 2.34 2.20 1ngmB1 GLU 484 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.28 1ngmB1 ARG 485 H 0.06 0.36 -0.46 -0.55 8.46 7.86 1ngmB1 ARG 485 HA 0.08 0.02 0.46 -0.75 4.34 4.15 1ngmB1 ARG 485 HB2 0.04 -0.03 0.10 -0.04 1.90 1.96 1ngmB1 ARG 485 HB3 0.05 0.13 0.20 -0.04 1.80 2.13 1ngmB1 ARG 485 HG2 0.04 0.05 -0.27 -0.04 1.67 1.45 1ngmB1 ARG 485 HG3 0.04 -0.06 -0.05 -0.04 1.67 1.56 1ngmB1 ARG 485 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1ngmB1 ARG 485 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 1ngmB1 ILE 486 H 0.10 0.40 -0.12 -0.55 8.25 8.08 1ngmB1 ILE 486 HA 0.06 0.05 0.60 -0.75 4.18 4.13 1ngmB1 ILE 486 HB 0.09 0.06 0.23 -0.04 1.89 2.22 1ngmB1 ILE 486 HG12 0.03 -0.05 0.04 -0.04 1.49 1.47 1ngmB1 ILE 486 HG13 0.05 0.00 0.03 -0.04 1.21 1.25 1ngmB1 ILE 486 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1ngmB1 ILE 486 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1ngmB1 TRP 487 H 0.28 1.04 0.15 -0.55 7.97 8.89 1ngmB1 TRP 487 HA -0.00 -0.01 0.44 -0.75 4.62 4.30 1ngmB1 TRP 487 HB2 -0.00 0.00 0.05 -0.04 3.23 3.24 1ngmB1 TRP 487 HB3 0.00 0.05 0.06 -0.04 3.23 3.30 1ngmB1 TRP 487 HD1 -0.03 0.00 -0.00 -0.04 7.22 7.15 1ngmB1 TRP 487 HE1 -0.08 0.01 -0.02 -0.04 10.20 10.07 1ngmB1 TRP 487 HE3 0.02 0.10 -0.44 -0.04 7.59 7.23 1ngmB1 TRP 487 HZ2 -0.21 0.01 -0.03 -0.04 7.44 7.17 1ngmB1 TRP 487 HZ3 0.08 0.02 -0.09 -0.04 7.13 7.10 1ngmB1 TRP 487 HH2 0.06 0.00 -0.05 -0.04 7.19 7.16 1ngmB1 ILE 488 H 0.34 0.49 -0.30 -0.55 8.25 8.23 1ngmB1 ILE 488 HA 0.28 -0.00 0.37 -0.75 4.18 4.08 1ngmB1 ILE 488 HB 0.21 0.39 0.19 -0.04 1.89 2.64 1ngmB1 ILE 488 HG12 0.15 -0.02 -0.00 -0.04 1.49 1.57 1ngmB1 ILE 488 HG13 0.32 -0.06 0.04 -0.04 1.21 1.46 1ngmB1 ILE 488 HG23 0.08 0.00 -0.11 -0.04 0.93 0.86 1ngmB1 ILE 488 HD13 0.20 -0.01 -0.00 -0.04 0.88 1.02 1ngmB1 GLY 489 H 0.05 0.31 -0.32 -0.55 8.43 7.92 1ngmB1 GLY 489 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 1ngmB1 GLY 489 HA3 -0.00 0.09 0.32 -0.51 4.01 3.91 1ngmB1 LEU 490 H -0.09 0.53 0.02 -0.55 8.37 8.28 1ngmB1 LEU 490 HA -0.10 0.05 0.50 -0.75 4.35 4.04 1ngmB1 LEU 490 HB2 -0.27 0.07 0.13 -0.04 1.64 1.54 1ngmB1 LEU 490 HB3 -0.18 -0.04 0.07 -0.04 1.64 1.45 1ngmB1 LEU 490 HG -0.05 0.11 0.08 -0.04 1.64 1.74 1ngmB1 LEU 490 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1ngmB1 LEU 490 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1ngmB1 ASN 491 H -0.38 0.47 -0.36 -0.55 8.53 7.71 1ngmB1 ASN 491 HA -0.24 0.08 0.90 -0.75 4.76 4.75 1ngmB1 ASN 491 HB2 -1.42 0.18 0.07 -0.04 2.88 1.68 1ngmB1 ASN 491 HB3 -0.59 -0.13 0.19 -0.04 2.79 2.21 1ngmB1 ASN 491 HD21 -1.16 -0.06 -0.01 -0.04 7.03 5.76 1ngmB1 ASN 491 HD22 -1.99 0.51 0.13 -0.04 7.74 6.35 1ngmB1 ALA 492 H -0.11 0.37 -0.28 -0.55 8.40 7.84 1ngmB1 ALA 492 HA -0.00 0.01 0.52 -0.75 4.34 4.11 1ngmB1 ALA 492 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 1ngmB1 ASP 493 H -0.05 0.18 -0.40 -0.55 8.40 7.58 1ngmB1 ASP 493 HA -0.02 0.09 0.57 -0.75 4.63 4.52 1ngmB1 ASP 493 HB2 -0.03 0.08 0.10 -0.04 2.71 2.82 1ngmB1 ASP 493 HB3 -0.02 -0.05 0.13 -0.04 2.70 2.72 1ngmB1 PHE 494 H 0.07 0.12 -0.02 -0.55 8.34 7.96 1ngmB1 PHE 494 HA -0.04 0.02 0.43 -0.75 4.62 4.28 1ngmB1 PHE 494 HB2 -0.08 -0.01 0.13 -0.04 3.15 3.16 1ngmB1 PHE 494 HB3 -0.17 0.10 0.23 -0.04 3.06 3.18 1ngmB1 PHE 494 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 1ngmB1 PHE 494 HE2 0.14 0.01 -0.05 -0.04 7.38 7.45 1ngmB1 PHE 494 HZ 0.10 0.02 -0.04 -0.04 7.32 7.36 1ngmB1 LEU 495 H 0.05 0.65 -0.11 -0.55 8.37 8.41 1ngmB1 LEU 495 HA -0.26 -0.00 0.19 -0.75 4.35 3.53 1ngmB1 LEU 495 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 1ngmB1 LEU 495 HB3 0.05 -0.03 0.03 -0.04 1.64 1.66 1ngmB1 LEU 495 HG 0.29 0.08 -0.03 -0.04 1.64 1.94 1ngmB1 LEU 495 HD13 0.23 0.01 -0.04 -0.04 0.93 1.09 1ngmB1 LEU 495 HD23 0.42 -0.02 -0.02 -0.04 0.89 1.23 1ngmB1 LEU 496 H -0.09 0.36 -0.45 -0.55 8.37 7.65 1ngmB1 LEU 496 HA -0.06 0.11 0.73 -0.75 4.35 4.37 1ngmB1 LEU 496 HB2 -0.05 0.12 0.14 -0.04 1.64 1.82 1ngmB1 LEU 496 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.55 1ngmB1 LEU 496 HG -0.02 0.11 0.04 -0.04 1.64 1.72 1ngmB1 LEU 496 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.92 1ngmB1 LEU 496 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 1ngmB1 GLU 497 H -0.14 0.35 0.04 -0.55 8.60 8.31 1ngmB1 GLU 497 HA -0.08 0.07 0.52 -0.75 4.29 4.04 1ngmB1 GLU 497 HB2 -0.17 0.12 0.13 -0.04 2.09 2.14 1ngmB1 GLU 497 HB3 -0.08 -0.01 0.06 -0.04 1.99 1.91 1ngmB1 GLU 497 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 1ngmB1 GLU 497 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.30 1ngmB1 GLN 498 H -0.35 0.38 -0.20 -0.55 8.47 7.75 1ngmB1 GLN 498 HA -0.16 0.08 0.57 -0.75 4.36 4.10 1ngmB1 GLN 498 HB2 -0.81 0.07 0.04 -0.04 2.15 1.41 1ngmB1 GLN 498 HB3 -0.33 0.08 -0.02 -0.04 2.02 1.70 1ngmB1 GLN 498 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 1ngmB1 GLN 498 HG3 -0.06 -0.01 -0.02 -0.04 2.39 2.25 1ngmB1 GLN 498 HE21 0.09 0.00 -0.02 -0.04 6.97 7.01 1ngmB1 GLN 498 HE22 -0.46 0.02 -0.02 -0.04 7.69 7.19 1ngmB1 GLU 499 H -0.12 0.28 -0.34 -0.55 8.60 7.87 1ngmB1 GLU 499 HA -0.04 0.08 0.63 -0.75 4.29 4.21 1ngmB1 GLU 499 HB2 -0.04 0.30 0.27 -0.04 2.09 2.57 1ngmB1 GLU 499 HB3 -0.04 0.06 0.09 -0.04 1.99 2.06 1ngmB1 GLU 499 HG2 -0.01 -0.04 0.13 -0.04 2.34 2.38 1ngmB1 GLU 499 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 1ngmB1 SER 500 H -0.07 0.35 -0.28 -0.55 8.46 7.92 1ngmB1 SER 500 HA -0.03 0.10 0.72 -0.75 4.49 4.53 1ngmB1 SER 500 HB2 -0.04 0.15 0.14 -0.04 3.95 4.17 1ngmB1 SER 500 HB3 -0.04 0.07 0.06 -0.04 3.93 3.98 1ngmB1 LYS 501 H -0.06 0.28 -0.30 -0.55 8.42 7.79 1ngmB1 LYS 501 HA -0.02 0.05 0.64 -0.75 4.32 4.24 1ngmB1 LYS 501 HB2 -0.05 0.17 0.24 -0.04 1.87 2.19 1ngmB1 LYS 501 HB3 -0.04 0.12 0.05 -0.04 1.79 1.89 1ngmB1 LYS 501 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.48 1ngmB1 LYS 501 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 1ngmB1 LYS 501 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1ngmB1 LYS 501 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1ngmB1 LYS 501 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ngmB1 LYS 501 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1ngmB1 ARG 502 H -0.03 0.20 -0.53 -0.55 8.46 7.55 1ngmB1 ARG 502 HA -0.01 0.10 0.58 -0.75 4.34 4.25 1ngmB1 ARG 502 HB2 -0.02 0.07 0.15 -0.04 1.90 2.06 1ngmB1 ARG 502 HB3 -0.01 0.16 0.01 -0.04 1.80 1.92 1ngmB1 ARG 502 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.68 1ngmB1 ARG 502 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 1ngmB1 ARG 502 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1ngmB1 ARG 502 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1ngmB1 LEU 503 H -0.02 0.14 -0.58 -0.55 8.37 7.38 1ngmB1 LEU 503 HA -0.01 0.12 0.68 -0.75 4.35 4.39 1ngmB1 LEU 503 HB2 -0.01 0.12 0.20 -0.04 1.64 1.90 1ngmB1 LEU 503 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1ngmB1 LEU 503 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 1ngmB1 LEU 503 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1ngmB1 LEU 503 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1ngmB1 LYS 504 H -0.01 0.33 -0.07 -0.55 8.42 8.12 1ngmB1 LYS 504 HA -0.01 0.08 0.60 -0.75 4.32 4.24 1ngmB1 LYS 504 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1ngmB1 LYS 504 HB3 -0.01 0.01 0.00 -0.04 1.79 1.76 1ngmB1 LYS 504 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1ngmB1 LYS 504 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.45 1ngmB1 LYS 504 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1ngmB1 LYS 504 HD3 -0.00 0.01 0.08 -0.04 1.68 1.72 1ngmB1 LYS 504 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1ngmB1 LYS 504 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1ngmB1 GLN 505 H -0.01 0.08 -0.67 -0.55 8.47 7.33 1ngmB1 GLN 505 HA -0.00 0.13 0.62 -0.75 4.36 4.35 1ngmB1 GLN 505 HB2 -0.00 0.06 0.08 -0.04 2.15 2.24 1ngmB1 GLN 505 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.01 1ngmB1 GLN 505 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 1ngmB1 GLN 505 HG3 -0.00 -0.01 -0.06 -0.04 2.39 2.28 1ngmB1 GLN 505 HE21 0.00 -0.09 -0.06 -0.04 6.97 6.78 1ngmB1 GLN 505 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 1ngmB1 GLU 506 H -0.00 0.15 -0.61 -0.55 8.60 7.60 1ngmB1 GLU 506 HA -0.00 0.17 0.56 -0.75 4.29 4.27 1ngmB1 GLU 506 HB2 -0.00 0.09 0.14 -0.04 2.09 2.27 1ngmB1 GLU 506 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.98 1ngmB1 GLU 506 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1ngmB1 GLU 506 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29