============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 -21.628 25.331 58.708 -99.200 -91.000 TRP 5 1.040 -17.515 27.366 57.829 -99.200 -91.000 TRP6 5 1.020 -16.318 27.947 59.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4mE1 ASP 410 HA 0.03 -0.02 0.22 -0.75 4.63 4.11 1n4mE1 ASP 410 HB2 0.04 -0.24 0.15 -0.04 2.71 2.61 1n4mE1 ASP 410 HB3 0.03 0.01 0.00 -0.04 2.70 2.70 1n4mE1 ASP 411 H 0.06 0.03 0.07 -0.55 8.40 8.01 1n4mE1 ASP 411 HA 0.08 0.07 0.25 -0.75 4.63 4.27 1n4mE1 ASP 411 HB2 0.09 0.04 0.13 -0.04 2.71 2.93 1n4mE1 ASP 411 HB3 0.12 -0.15 0.19 -0.04 2.70 2.82 1n4mE1 TYR 412 H 0.08 0.01 0.07 -0.55 8.29 7.90 1n4mE1 TYR 412 HA -0.05 -0.12 0.44 -0.75 4.56 4.07 1n4mE1 TYR 412 HB2 0.10 0.62 0.45 -0.04 3.06 4.19 1n4mE1 TYR 412 HB3 0.22 -0.04 0.17 -0.04 2.98 3.29 1n4mE1 TYR 412 HD2 0.42 -0.03 -0.09 -0.04 7.15 7.41 1n4mE1 TYR 412 HE2 0.54 0.00 -0.02 -0.04 6.85 7.34 1n4mE1 LEU 413 H -0.62 0.10 0.12 -0.55 8.37 7.43 1n4mE1 LEU 413 HA -0.10 0.23 0.55 -0.75 4.35 4.27 1n4mE1 LEU 413 HB2 -0.46 -0.02 0.10 -0.04 1.64 1.22 1n4mE1 LEU 413 HB3 -0.24 0.03 0.16 -0.04 1.64 1.55 1n4mE1 LEU 413 HG -0.13 0.04 0.02 -0.04 1.64 1.54 1n4mE1 LEU 413 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.65 1n4mE1 LEU 413 HD23 -0.21 0.00 0.03 -0.04 0.89 0.67 1n4mE1 TRP 414 H -0.01 0.07 -0.29 -0.55 7.97 7.20 1n4mE1 TRP 414 HA -0.02 0.03 0.40 -0.75 4.62 4.27 1n4mE1 TRP 414 HB2 0.07 0.02 -0.08 -0.04 3.23 3.20 1n4mE1 TRP 414 HB3 0.04 0.10 -0.11 -0.04 3.23 3.22 1n4mE1 TRP 414 HD1 0.41 0.05 -0.04 -0.04 7.22 7.60 1n4mE1 TRP 414 HE1 0.86 0.01 -0.01 -0.04 10.20 11.01 1n4mE1 TRP 414 HE3 0.02 0.04 0.02 -0.04 7.59 7.63 1n4mE1 TRP 414 HZ2 0.19 -0.00 -0.01 -0.04 7.44 7.57 1n4mE1 TRP 414 HZ3 0.02 0.01 -0.00 -0.04 7.13 7.12 1n4mE1 TRP 414 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18 1n4mE1 GLY 415 H 0.25 0.17 0.17 -0.55 8.43 8.47 1n4mE1 GLY 415 HA2 0.10 0.10 0.78 -0.51 4.01 4.48 1n4mE1 GLY 415 HA3 0.09 0.02 0.37 -0.51 4.01 3.98 1n4mE1 LEU 416 H 0.09 0.17 0.07 -0.55 8.37 8.15 1n4mE1 LEU 416 HA 0.06 0.14 0.39 -0.75 4.35 4.18 1n4mE1 LEU 416 HB2 0.04 -0.04 0.00 -0.04 1.64 1.60 1n4mE1 LEU 416 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 1n4mE1 LEU 416 HG 0.09 0.05 0.02 -0.04 1.64 1.76 1n4mE1 LEU 416 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 1n4mE1 LEU 416 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 1n4mE1 GLU 417 H 0.05 -0.03 -0.23 -0.55 8.60 7.84 1n4mE1 GLU 417 HA 0.02 -0.03 0.38 -0.75 4.29 3.90 1n4mE1 GLU 417 HB2 0.03 0.01 -0.00 -0.04 2.09 2.09 1n4mE1 GLU 417 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.88 1n4mE1 GLU 417 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1n4mE1 GLU 417 HG3 0.03 -0.04 0.03 -0.04 2.34 2.32 1n4mE1 ALA 418 H 0.01 0.03 0.16 -0.55 8.40 8.06 1n4mE1 ALA 418 HA 0.00 0.11 0.40 -0.75 4.34 4.10 1n4mE1 ALA 418 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 1n4mE1 GLY 419 H 0.01 0.03 -0.11 -0.55 8.43 7.82 1n4mE1 GLY 419 HA2 0.02 -0.08 0.29 -0.51 4.01 3.72 1n4mE1 GLY 419 HA3 0.02 0.26 0.91 -0.51 4.01 4.68 1n4mE1 GLU 420 H 0.01 0.06 0.08 -0.55 8.60 8.20 1n4mE1 GLU 420 HA 0.01 0.00 0.32 -0.75 4.29 3.86 1n4mE1 GLU 420 HB2 0.01 0.34 0.44 -0.04 2.09 2.83 1n4mE1 GLU 420 HB3 0.01 -0.03 0.17 -0.04 1.99 2.10 1n4mE1 GLU 420 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.21 1n4mE1 GLU 420 HG3 0.01 0.02 -0.43 -0.04 2.34 1.89 1n4mE1 GLY 421 H 0.01 0.33 0.05 -0.55 8.43 8.27 1n4mE1 GLY 421 HA2 0.00 0.18 0.31 -0.51 4.01 3.99 1n4mE1 GLY 421 HA3 0.00 0.07 0.18 -0.51 4.01 3.76