============================================================================= 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 51.161 61.515 66.427 -99.200 -91.000 TRP 5 1.040 56.740 64.089 58.375 -99.200 -91.000 TRP6 5 1.020 57.822 63.659 56.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfsC1 GLY 1 HA2 -0.04 -0.02 0.16 -0.51 4.01 3.59 1cfsC1 GLY 1 HA3 -0.02 0.01 0.19 -0.51 4.01 3.68 1cfsC1 LEU 2 H -0.04 0.11 0.11 -0.55 8.37 8.01 1cfsC1 LEU 2 HA -0.04 -0.02 0.35 -0.75 4.35 3.89 1cfsC1 LEU 2 HB2 -0.30 0.26 0.19 -0.04 1.64 1.75 1cfsC1 LEU 2 HB3 -0.45 -0.11 0.26 -0.04 1.64 1.30 1cfsC1 LEU 2 HG -0.37 -0.04 -0.05 -0.04 1.64 1.13 1cfsC1 LEU 2 HD13 -1.12 0.02 -0.02 -0.04 0.93 -0.23 1cfsC1 LEU 2 HD23 -0.87 -0.00 0.03 -0.04 0.89 0.01 1cfsC1 TYR 3 H 0.17 0.14 -0.06 -0.55 8.29 7.98 1cfsC1 TYR 3 HA 0.04 0.13 0.17 -0.75 4.56 4.15 1cfsC1 TYR 3 HB2 0.02 0.06 0.05 -0.04 3.06 3.15 1cfsC1 TYR 3 HB3 0.04 -0.07 0.04 -0.04 2.98 2.95 1cfsC1 TYR 3 HD2 0.03 -0.01 -0.14 -0.04 7.15 6.99 1cfsC1 TYR 3 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.79 1cfsC1 GLU 4 H 0.22 0.01 -0.25 -0.55 8.60 8.03 1cfsC1 GLU 4 HA 0.04 0.07 0.47 -0.75 4.29 4.11 1cfsC1 GLU 4 HB2 0.22 -0.08 0.05 -0.04 2.09 2.23 1cfsC1 GLU 4 HB3 0.15 0.05 -0.06 -0.04 1.99 2.09 1cfsC1 GLU 4 HG2 0.12 0.04 0.05 -0.04 2.34 2.51 1cfsC1 GLU 4 HG3 0.22 -0.04 0.00 -0.04 2.34 2.49 1cfsC1 TRP 5 H 0.36 0.38 -0.25 -0.55 7.97 7.91 1cfsC1 TRP 5 HA -0.04 -0.02 0.34 -0.75 4.62 4.14 1cfsC1 TRP 5 HB2 -0.04 0.24 0.20 -0.04 3.23 3.59 1cfsC1 TRP 5 HB3 -0.04 0.04 -0.01 -0.04 3.23 3.18 1cfsC1 TRP 5 HD1 -0.01 -0.13 -0.03 -0.04 7.22 7.01 1cfsC1 TRP 5 HE1 0.00 -0.04 -0.01 -0.04 10.20 10.12 1cfsC1 TRP 5 HE3 -0.02 0.07 -0.02 -0.04 7.59 7.59 1cfsC1 TRP 5 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.37 1cfsC1 TRP 5 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 1cfsC1 TRP 5 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 1cfsC1 GLY 6 H 0.01 0.20 -0.14 -0.55 8.43 7.94 1cfsC1 GLY 6 HA2 -0.09 0.01 0.28 -0.51 4.01 3.70 1cfsC1 GLY 6 HA3 -0.03 0.02 0.53 -0.51 4.01 4.02 1cfsC1 GLY 7 H -0.00 0.00 0.11 -0.55 8.43 8.00 1cfsC1 GLY 7 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1cfsC1 GLY 7 HA3 0.05 0.11 0.31 -0.51 4.01 3.98 1cfsC1 ALA 8 H 0.03 0.03 0.12 -0.55 8.40 8.03 1cfsC1 ALA 8 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 1cfsC1 ALA 8 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1cfsC1 ARG 9 H 0.01 0.20 0.19 -0.55 8.46 8.30 1cfsC1 ARG 9 HA -0.00 0.23 0.84 -0.75 4.34 4.65 1cfsC1 ARG 9 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.84 1cfsC1 ARG 9 HB3 -0.00 -0.26 0.07 -0.04 1.80 1.56 1cfsC1 ARG 9 HG2 -0.00 0.12 -0.01 -0.04 1.67 1.74 1cfsC1 ARG 9 HG3 0.00 0.19 -0.24 -0.04 1.67 1.58 1cfsC1 ARG 9 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 1cfsC1 ARG 9 HD3 0.00 -0.07 0.00 -0.04 3.22 3.12 1cfsC1 ILE 10 H -0.01 0.16 0.13 -0.55 8.25 7.98 1cfsC1 ILE 10 HA -0.00 0.14 0.57 -0.75 4.18 4.14 1cfsC1 ILE 10 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 1cfsC1 ILE 10 HG12 -0.01 0.04 0.00 -0.04 1.49 1.48 1cfsC1 ILE 10 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 1cfsC1 ILE 10 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 1cfsC1 ILE 10 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 1cfsC1 THR 11 H -0.00 -0.01 -0.11 -0.55 8.28 7.61 1cfsC1 THR 11 HA 0.00 0.06 0.09 -0.75 4.39 3.79 1cfsC1 THR 11 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1cfsC1 THR 11 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98