============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 24.473 151.557 27.981 -99.200 -91.000 HIS 4 0.900 31.667 150.852 29.948 -99.200 -91.000 PHE 5 1.000 24.173 151.344 32.863 -99.200 -91.000 PHE 17 1.000 24.626 168.569 29.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9kP1 LEU 409 HA 0.18 -0.03 0.17 -0.75 4.35 3.92 1o9kP1 LEU 409 HB2 0.17 -0.07 0.18 -0.04 1.64 1.88 1o9kP1 LEU 409 HB3 0.11 0.03 0.09 -0.04 1.64 1.84 1o9kP1 LEU 409 HG 0.07 -0.02 0.06 -0.04 1.64 1.71 1o9kP1 LEU 409 HD13 0.06 0.01 0.04 -0.04 0.93 1.01 1o9kP1 LEU 409 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 1o9kP1 ASP 410 H 0.12 0.11 0.10 -0.55 8.40 8.18 1o9kP1 ASP 410 HA 0.08 -0.02 0.29 -0.75 4.63 4.23 1o9kP1 ASP 410 HB2 0.06 -0.03 -0.19 -0.04 2.71 2.50 1o9kP1 ASP 410 HB3 0.07 0.26 0.24 -0.04 2.70 3.23 1o9kP1 TYR 411 H 0.24 0.05 -0.37 -0.55 8.29 7.67 1o9kP1 TYR 411 HA -0.04 0.15 0.79 -0.75 4.56 4.71 1o9kP1 TYR 411 HB2 -0.07 0.10 -0.10 -0.04 3.06 2.95 1o9kP1 TYR 411 HB3 -0.10 -0.04 -0.05 -0.04 2.98 2.75 1o9kP1 TYR 411 HD2 -1.05 -0.01 -0.15 -0.04 7.15 5.90 1o9kP1 TYR 411 HE2 -0.47 -0.04 -0.06 -0.04 6.85 6.24 1o9kP1 HIS 412 H -0.53 0.17 0.07 -0.55 8.41 7.58 1o9kP1 HIS 412 HA -0.13 0.10 0.57 -0.75 4.63 4.42 1o9kP1 HIS 412 HB2 -0.17 0.04 0.02 -0.04 3.26 3.11 1o9kP1 HIS 412 HB3 -0.36 -0.01 0.16 -0.04 3.20 2.94 1o9kP1 HIS 412 HD2 -0.13 -0.01 -0.05 -0.04 6.97 6.73 1o9kP1 HIS 412 HE1 -0.02 0.04 -0.12 -0.04 7.75 7.61 1o9kP1 PHE 413 H 0.17 0.25 0.15 -0.55 8.34 8.36 1o9kP1 PHE 413 HA -0.16 0.07 0.80 -0.75 4.62 4.58 1o9kP1 PHE 413 HB2 -0.02 0.03 0.20 -0.04 3.15 3.31 1o9kP1 PHE 413 HB3 -0.02 0.00 0.04 -0.04 3.06 3.04 1o9kP1 PHE 413 HD2 0.09 0.02 0.03 -0.04 7.28 7.38 1o9kP1 PHE 413 HE2 0.12 -0.01 -0.02 -0.04 7.38 7.42 1o9kP1 PHE 413 HZ 0.05 0.02 -0.03 -0.04 7.32 7.31 1o9kP1 GLY 414 H -0.26 0.16 0.10 -0.55 8.43 7.89 1o9kP1 GLY 414 HA2 -0.25 0.14 0.46 -0.51 4.01 3.86 1o9kP1 GLY 414 HA3 -0.22 0.00 0.23 -0.51 4.01 3.52 1o9kP1 LEU 415 H 0.02 -0.02 -0.10 -0.55 8.37 7.73 1o9kP1 LEU 415 HA 0.01 0.03 0.52 -0.75 4.35 4.15 1o9kP1 LEU 415 HB2 0.08 -0.02 -0.00 -0.04 1.64 1.66 1o9kP1 LEU 415 HB3 0.03 0.16 -0.11 -0.04 1.64 1.68 1o9kP1 LEU 415 HG 0.03 -0.04 -0.03 -0.04 1.64 1.55 1o9kP1 LEU 415 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 1o9kP1 LEU 415 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1o9kP1 GLU 416 H 0.01 0.07 0.15 -0.55 8.60 8.28 1o9kP1 GLU 416 HA 0.01 0.23 0.78 -0.75 4.29 4.56 1o9kP1 GLU 416 HB2 0.01 -0.05 0.04 -0.04 2.09 2.04 1o9kP1 GLU 416 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 1o9kP1 GLU 416 HG2 0.01 0.09 -0.09 -0.04 2.34 2.31 1o9kP1 GLU 416 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 1o9kP1 GLU 417 H 0.00 0.18 0.13 -0.55 8.60 8.36 1o9kP1 GLU 417 HA -0.00 0.11 0.33 -0.75 4.29 3.97 1o9kP1 GLU 417 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 1o9kP1 GLU 417 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1o9kP1 GLU 417 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 1o9kP1 GLU 417 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 1o9kP1 GLY 418 H 0.00 0.03 -0.28 -0.55 8.43 7.64 1o9kP1 GLY 418 HA2 0.00 0.13 0.54 -0.51 4.01 4.17 1o9kP1 GLY 418 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 1o9kP1 GLU 419 H 0.01 0.76 -0.41 -0.55 8.60 8.42 1o9kP1 GLU 419 HA 0.01 0.13 0.99 -0.75 4.29 4.67 1o9kP1 GLU 419 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 1o9kP1 GLU 419 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.88 1o9kP1 GLU 419 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 1o9kP1 GLU 419 HG3 0.01 0.04 -0.27 -0.04 2.34 2.08 1o9kP1 GLY 420 H 0.02 0.18 0.20 -0.55 8.43 8.28 1o9kP1 GLY 420 HA2 0.04 0.23 0.70 -0.51 4.01 4.46 1o9kP1 GLY 420 HA3 0.03 0.08 0.30 -0.51 4.01 3.90 1o9kP1 ILE 421 H 0.06 0.26 0.14 -0.55 8.25 8.15 1o9kP1 ILE 421 HA 0.10 0.07 0.31 -0.75 4.18 3.90 1o9kP1 ILE 421 HB 0.08 0.05 0.14 -0.04 1.89 2.13 1o9kP1 ILE 421 HG12 0.09 0.05 -0.01 -0.04 1.49 1.59 1o9kP1 ILE 421 HG13 0.19 -0.00 -0.13 -0.04 1.21 1.23 1o9kP1 ILE 421 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 1o9kP1 ILE 421 HD13 0.25 0.00 0.05 -0.04 0.88 1.14 1o9kP1 ARG 422 H 0.06 0.05 -0.55 -0.55 8.46 7.47 1o9kP1 ARG 422 HA 0.12 0.14 0.38 -0.75 4.34 4.22 1o9kP1 ARG 422 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 1o9kP1 ARG 422 HB3 0.04 -0.01 0.00 -0.04 1.80 1.80 1o9kP1 ARG 422 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 1o9kP1 ARG 422 HG3 0.03 0.03 -0.01 -0.04 1.67 1.68 1o9kP1 ARG 422 HD2 0.03 -0.01 -0.14 -0.04 3.22 3.06 1o9kP1 ARG 422 HD3 0.04 -0.05 -0.30 -0.04 3.22 2.87 1o9kP1 ASP 423 H 0.05 0.62 -0.04 -0.55 8.40 8.49 1o9kP1 ASP 423 HA 0.03 0.04 0.49 -0.75 4.63 4.44 1o9kP1 ASP 423 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 1o9kP1 ASP 423 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1o9kP1 LEU 424 H 0.05 0.31 -0.36 -0.55 8.37 7.83 1o9kP1 LEU 424 HA -0.12 0.06 0.40 -0.75 4.35 3.93 1o9kP1 LEU 424 HB2 -0.05 0.20 0.09 -0.04 1.64 1.84 1o9kP1 LEU 424 HB3 -0.38 0.00 0.03 -0.04 1.64 1.25 1o9kP1 LEU 424 HG -0.01 -0.04 -0.10 -0.04 1.64 1.45 1o9kP1 LEU 424 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1o9kP1 LEU 424 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 1o9kP1 PHE 425 H 0.19 0.28 -0.50 -0.55 8.34 7.76 1o9kP1 PHE 425 HA 0.00 0.14 0.72 -0.75 4.62 4.73 1o9kP1 PHE 425 HB2 0.00 0.05 0.17 -0.04 3.15 3.33 1o9kP1 PHE 425 HB3 0.00 -0.01 0.15 -0.04 3.06 3.16 1o9kP1 PHE 425 HD2 0.01 0.08 0.01 -0.04 7.28 7.33 1o9kP1 PHE 425 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1o9kP1 PHE 425 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1o9kP1 ASP 426 H 0.02 0.31 -0.40 -0.55 8.40 7.79 1o9kP1 ASP 426 HA 0.06 0.17 0.63 -0.75 4.63 4.74 1o9kP1 ASP 426 HB2 0.06 0.37 0.03 -0.04 2.71 3.12 1o9kP1 ASP 426 HB3 0.03 0.05 0.12 -0.04 2.70 2.86