============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 10 1.000 44.967 86.501 -95.067 -99.200 -91.000 PHE 11 1.000 44.086 92.934 -91.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u76B1 ALA 453 HA 0.01 -0.07 0.13 -0.75 4.34 3.66 1u76B1 ALA 453 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1u76B1 ASN 454 H 0.01 0.02 0.04 -0.55 8.53 8.05 1u76B1 ASN 454 HA 0.00 0.09 0.59 -0.75 4.76 4.69 1u76B1 ASN 454 HB2 0.01 0.15 -0.34 -0.04 2.88 2.66 1u76B1 ASN 454 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.69 1u76B1 ASN 454 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1u76B1 ASN 454 HD22 0.00 0.00 -0.04 -0.04 7.74 7.67 1u76B1 ARG 455 H 0.01 0.18 0.15 -0.55 8.46 8.25 1u76B1 ARG 455 HA 0.01 0.21 1.11 -0.75 4.34 4.91 1u76B1 ARG 455 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1u76B1 ARG 455 HB3 0.01 0.08 -0.02 -0.04 1.80 1.82 1u76B1 ARG 455 HG2 0.00 0.13 -0.34 -0.04 1.67 1.43 1u76B1 ARG 455 HG3 0.01 -0.02 -0.14 -0.04 1.67 1.48 1u76B1 ARG 455 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1u76B1 ARG 455 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 1u76B1 GLN 456 H 0.01 0.15 0.13 -0.55 8.47 8.21 1u76B1 GLN 456 HA 0.01 0.05 0.50 -0.75 4.36 4.17 1u76B1 GLN 456 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1u76B1 GLN 456 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1u76B1 GLN 456 HG2 -0.01 -0.04 -0.06 -0.04 2.40 2.25 1u76B1 GLN 456 HG3 -0.00 0.07 -0.40 -0.04 2.39 2.02 1u76B1 GLN 456 HE21 -0.05 -0.05 0.07 -0.04 6.97 6.89 1u76B1 GLN 456 HE22 -0.02 0.62 0.18 -0.04 7.69 8.43 1u76B1 VAL 457 H 0.02 0.15 0.22 -0.55 8.24 8.09 1u76B1 VAL 457 HA 0.05 0.15 0.84 -0.75 4.13 4.41 1u76B1 VAL 457 HB 0.18 -0.01 0.06 -0.04 2.12 2.30 1u76B1 VAL 457 HG13 0.26 0.04 -0.05 -0.04 0.97 1.17 1u76B1 VAL 457 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 1u76B1 SER 458 H 0.04 0.14 0.16 -0.55 8.46 8.26 1u76B1 SER 458 HA -0.01 0.19 0.76 -0.75 4.49 4.67 1u76B1 SER 458 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 1u76B1 SER 458 HB3 -0.00 0.10 0.08 -0.04 3.93 4.07 1u76B1 ILE 459 H -0.07 0.21 0.17 -0.55 8.25 8.01 1u76B1 ILE 459 HA -0.18 0.11 0.33 -0.75 4.18 3.69 1u76B1 ILE 459 HB -0.29 0.08 -0.03 -0.04 1.89 1.61 1u76B1 ILE 459 HG12 -0.06 0.06 0.05 -0.04 1.49 1.50 1u76B1 ILE 459 HG13 -0.08 0.00 0.17 -0.04 1.21 1.26 1u76B1 ILE 459 HG23 -0.30 0.02 0.06 -0.04 0.93 0.67 1u76B1 ILE 459 HD13 -0.04 -0.07 0.05 -0.04 0.88 0.78 1u76B1 THR 460 H -0.04 -0.01 -0.45 -0.55 8.28 7.23 1u76B1 THR 460 HA -0.05 0.29 0.45 -0.75 4.39 4.33 1u76B1 THR 460 HB -0.01 0.05 -0.01 -0.04 4.32 4.30 1u76B1 THR 460 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 1u76B1 GLY 461 H 0.02 0.34 -0.20 -0.55 8.43 8.04 1u76B1 GLY 461 HA2 -0.07 0.06 0.35 -0.51 4.01 3.84 1u76B1 GLY 461 HA3 -0.09 0.00 0.27 -0.51 4.01 3.69 1u76B1 PHE 462 H 0.03 0.34 -0.53 -0.55 8.34 7.62 1u76B1 PHE 462 HA -0.02 0.15 0.86 -0.75 4.62 4.86 1u76B1 PHE 462 HB2 -0.52 0.08 0.09 -0.04 3.15 2.75 1u76B1 PHE 462 HB3 -0.02 -0.03 0.04 -0.04 3.06 3.00 1u76B1 PHE 462 HD2 -0.06 0.01 -0.08 -0.04 7.28 7.11 1u76B1 PHE 462 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.20 1u76B1 PHE 462 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1u76B1 PHE 463 H -0.15 0.38 0.00 -0.55 8.34 8.02 1u76B1 PHE 463 HA 0.04 0.01 0.34 -0.75 4.62 4.26 1u76B1 PHE 463 HB2 0.04 -0.09 0.01 -0.04 3.15 3.07 1u76B1 PHE 463 HB3 0.06 0.15 0.20 -0.04 3.06 3.42 1u76B1 PHE 463 HD2 0.08 0.09 -0.22 -0.04 7.28 7.19 1u76B1 PHE 463 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.31 1u76B1 PHE 463 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1u76B1 GLN 464 H 0.15 0.13 0.04 -0.55 8.47 8.24 1u76B1 GLN 464 HA 0.09 0.21 0.74 -0.75 4.36 4.64 1u76B1 GLN 464 HB2 0.04 -0.00 0.07 -0.04 2.15 2.21 1u76B1 GLN 464 HB3 0.04 0.09 -0.02 -0.04 2.02 2.09 1u76B1 GLN 464 HG2 0.05 -0.01 0.07 -0.04 2.40 2.47 1u76B1 GLN 464 HG3 0.03 0.01 0.01 -0.04 2.39 2.41 1u76B1 GLN 464 HE21 0.04 0.08 -0.15 -0.04 6.97 6.89 1u76B1 GLN 464 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60