============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 7.331 -21.856 1.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rkzM1 GLU 529 HA -0.00 -0.08 0.17 -0.75 4.29 3.62 2rkzM1 GLU 529 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.06 2rkzM1 GLU 529 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 2rkzM1 GLU 529 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 2rkzM1 GLU 529 HG3 -0.00 -0.01 -0.48 -0.04 2.34 1.80 2rkzM1 THR 530 H -0.00 0.08 0.08 -0.55 8.28 7.88 2rkzM1 THR 530 HA -0.01 0.09 0.81 -0.75 4.39 4.54 2rkzM1 THR 530 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 2rkzM1 THR 530 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 2rkzM1 LEU 531 H -0.01 0.12 0.15 -0.55 8.37 8.09 2rkzM1 LEU 531 HA -0.01 0.10 0.56 -0.75 4.35 4.25 2rkzM1 LEU 531 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 2rkzM1 LEU 531 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.66 2rkzM1 LEU 531 HG -0.00 0.08 0.05 -0.04 1.64 1.73 2rkzM1 LEU 531 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2rkzM1 LEU 531 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2rkzM1 THR 532 H -0.01 0.24 0.21 -0.55 8.28 8.18 2rkzM1 THR 532 HA -0.02 0.13 0.66 -0.75 4.39 4.41 2rkzM1 THR 532 HB -0.01 0.08 -0.24 -0.04 4.32 4.11 2rkzM1 THR 532 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2rkzM1 GLY 533 H -0.03 0.33 0.22 -0.55 8.43 8.41 2rkzM1 GLY 533 HA2 -0.01 0.12 0.51 -0.51 4.01 4.11 2rkzM1 GLY 533 HA3 -0.02 0.03 0.35 -0.51 4.01 3.87 2rkzM1 GLN 534 H -0.02 0.37 0.21 -0.55 8.47 8.48 2rkzM1 GLN 534 HA -0.17 0.06 0.37 -0.75 4.36 3.88 2rkzM1 GLN 534 HB2 -0.08 -0.05 0.16 -0.04 2.15 2.14 2rkzM1 GLN 534 HB3 -0.07 0.14 0.04 -0.04 2.02 2.09 2rkzM1 GLN 534 HG2 -0.01 -0.13 -0.19 -0.04 2.40 2.03 2rkzM1 GLN 534 HG3 0.01 0.25 -0.22 -0.04 2.39 2.39 2rkzM1 GLN 534 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 2rkzM1 GLN 534 HE22 -0.02 -0.01 -0.21 -0.04 7.69 7.40 2rkzM1 TYR 535 H -0.17 0.12 0.11 -0.55 8.29 7.81 2rkzM1 TYR 535 HA 0.00 0.02 0.42 -0.75 4.56 4.25 2rkzM1 TYR 535 HB2 0.00 0.04 0.04 -0.04 3.06 3.09 2rkzM1 TYR 535 HB3 0.00 0.06 0.06 -0.04 2.98 3.06 2rkzM1 TYR 535 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 2rkzM1 TYR 535 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2rkzM1 ASP 536 H 0.11 0.08 0.18 -0.55 8.40 8.23 2rkzM1 ASP 536 HA 0.05 0.07 0.57 -0.75 4.63 4.57 2rkzM1 ASP 536 HB2 0.03 0.08 0.18 -0.04 2.71 2.96 2rkzM1 ASP 536 HB3 0.02 -0.05 0.11 -0.04 2.70 2.75 2rkzM1 LYS 537 H 0.03 0.14 0.17 -0.55 8.42 8.21 2rkzM1 LYS 537 HA 0.04 0.14 0.42 -0.75 4.32 4.16 2rkzM1 ASN 538 H 0.02 -0.05 -0.42 -0.55 8.53 7.53 2rkzM1 ASN 538 HA 0.01 0.23 0.55 -0.75 4.76 4.79 2rkzM1 ASN 538 HB2 0.00 -0.05 -0.03 -0.04 2.88 2.77 2rkzM1 ASN 538 HB3 -0.00 0.02 0.05 -0.04 2.79 2.82 2rkzM1 ASN 538 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 2rkzM1 ASN 538 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2rkzM1 LEU 539 H 0.01 0.19 -0.34 -0.55 8.37 7.69 2rkzM1 LEU 539 HA -0.04 0.01 0.61 -0.75 4.35 4.18 2rkzM1 LEU 539 HB2 -0.04 -0.14 0.10 -0.04 1.64 1.52 2rkzM1 LEU 539 HB3 -0.05 0.11 0.05 -0.04 1.64 1.72 2rkzM1 LEU 539 HG -0.18 0.20 -0.28 -0.04 1.64 1.34 2rkzM1 LEU 539 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.81 2rkzM1 LEU 539 HD23 -0.43 -0.03 -0.01 -0.04 0.89 0.38 2rkzM1 VAL 540 H -0.04 0.10 0.16 -0.55 8.24 7.91 2rkzM1 VAL 540 HA -0.02 0.13 0.69 -0.75 4.13 4.18 2rkzM1 VAL 540 HB -0.02 0.04 0.11 -0.04 2.12 2.21 2rkzM1 VAL 540 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 2rkzM1 VAL 540 HG23 -0.01 -0.04 0.06 -0.04 0.95 0.92 2rkzM1 THR 541 H -0.01 0.12 0.16 -0.55 8.28 8.00 2rkzM1 THR 541 HA -0.09 0.19 0.66 -0.75 4.39 4.39 2rkzM1 THR 541 HB 0.05 -0.01 0.06 -0.04 4.32 4.37 2rkzM1 THR 541 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 2rkzM1 THR 542 H -0.01 0.10 -0.00 -0.55 8.28 7.82 2rkzM1 THR 542 HA -0.01 0.19 0.90 -0.75 4.39 4.72 2rkzM1 THR 542 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 2rkzM1 THR 542 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2rkzM1 VAL 543 H -0.01 0.29 0.15 -0.55 8.24 8.11 2rkzM1 VAL 543 HA -0.01 0.19 0.94 -0.75 4.13 4.49 2rkzM1 VAL 543 HB -0.01 0.04 0.04 -0.04 2.12 2.15 2rkzM1 VAL 543 HG13 -0.02 0.01 -0.33 -0.04 0.97 0.58 2rkzM1 VAL 543 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 2rkzM1 GLU 544 H -0.01 0.23 0.18 -0.55 8.60 8.46 2rkzM1 GLU 544 HA -0.00 0.19 0.85 -0.75 4.29 4.58 2rkzM1 GLU 544 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.04 2rkzM1 GLU 544 HB3 -0.00 0.04 0.01 -0.04 1.99 1.99 2rkzM1 GLU 544 HG2 -0.00 0.10 -0.17 -0.04 2.34 2.23 2rkzM1 GLU 544 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.09 2rkzM1 GLU 545 H -0.00 0.30 0.15 -0.55 8.60 8.49 2rkzM1 GLU 545 HA -0.00 0.12 0.79 -0.75 4.29 4.45 2rkzM1 GLU 545 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 2rkzM1 GLU 545 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 2rkzM1 GLU 545 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 2rkzM1 GLU 545 HG3 -0.01 -0.09 -0.69 -0.04 2.34 1.51 2rkzM1 GLU 546 H -0.00 0.12 0.02 -0.55 8.60 8.18 2rkzM1 GLU 546 HA -0.00 0.27 0.69 -0.75 4.29 4.49 2rkzM1 GLU 546 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 2rkzM1 GLU 546 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 2rkzM1 GLU 546 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 2rkzM1 GLU 546 HG3 -0.00 -0.02 -0.38 -0.04 2.34 1.90