============================================================================= 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 2 0.840 31.875 66.336 78.425 -99.200 -91.000 TRP 5 1.040 28.316 60.981 80.957 -99.200 -91.000 TRP6 5 1.020 27.725 60.743 83.225 -99.200 -91.000 PHE 8 1.000 25.091 51.569 75.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6gB1 ASP 1 HA -0.19 -0.08 0.14 -0.75 4.63 3.75 1d6gB1 ASP 1 HB2 -0.10 0.01 -0.00 -0.04 2.71 2.58 1d6gB1 ASP 1 HB3 -0.10 0.05 -0.15 -0.04 2.70 2.45 1d6gB1 TYR 2 H -0.03 0.10 0.01 -0.55 8.29 7.82 1d6gB1 TYR 2 HA 0.36 0.10 0.43 -0.75 4.56 4.70 1d6gB1 TYR 2 HB2 0.08 -0.03 0.13 -0.04 3.06 3.20 1d6gB1 TYR 2 HB3 0.11 0.02 0.04 -0.04 2.98 3.12 1d6gB1 TYR 2 HD2 0.11 -0.00 0.03 -0.04 7.15 7.25 1d6gB1 TYR 2 HE2 0.07 0.01 -0.00 -0.04 6.85 6.89 1d6gB1 MET 3 H 0.17 0.10 -0.05 -0.55 8.47 8.14 1d6gB1 MET 3 HA 0.09 0.07 0.62 -0.75 4.52 4.55 1d6gB1 MET 3 HB2 0.06 -0.02 0.16 -0.04 2.15 2.31 1d6gB1 MET 3 HB3 0.04 0.07 0.07 -0.04 2.03 2.17 1d6gB1 MET 3 HG2 0.08 -0.06 0.01 -0.04 2.63 2.61 1d6gB1 MET 3 HG3 0.04 0.03 0.04 -0.04 2.56 2.62 1d6gB1 MET 3 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.06 1d6gB1 GLY 4 H 0.08 0.12 -0.11 -0.55 8.43 7.97 1d6gB1 GLY 4 HA2 -0.04 0.02 0.50 -0.51 4.01 3.98 1d6gB1 GLY 4 HA3 -0.11 0.26 -0.21 -0.51 4.01 3.44 1d6gB1 TRP 5 H 0.14 0.38 0.07 -0.55 7.97 8.02 1d6gB1 TRP 5 HA -0.01 0.09 0.53 -0.75 4.62 4.48 1d6gB1 TRP 5 HB2 -0.02 -0.03 0.19 -0.04 3.23 3.34 1d6gB1 TRP 5 HB3 -0.01 -0.00 0.06 -0.04 3.23 3.24 1d6gB1 TRP 5 HD1 0.03 0.14 0.20 -0.04 7.22 7.55 1d6gB1 TRP 5 HE1 -0.07 -0.05 -0.06 -0.04 10.20 9.98 1d6gB1 TRP 5 HE3 0.00 -0.01 0.05 -0.04 7.59 7.58 1d6gB1 TRP 5 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.34 1d6gB1 TRP 5 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 1d6gB1 TRP 5 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.12 1d6gB1 MET 6 H 0.13 0.13 -0.10 -0.55 8.47 8.08 1d6gB1 MET 6 HA -0.23 0.15 0.36 -0.75 4.52 4.05 1d6gB1 MET 6 HB2 -1.20 -0.04 0.06 -0.04 2.15 0.92 1d6gB1 MET 6 HB3 -0.25 0.10 0.09 -0.04 2.03 1.92 1d6gB1 MET 6 HG2 -0.08 -0.01 0.03 -0.04 2.63 2.53 1d6gB1 MET 6 HG3 -0.22 0.01 0.10 -0.04 2.56 2.41 1d6gB1 MET 6 HE3 -0.24 -0.01 -0.02 -0.04 2.10 1.79 1d6gB1 ASP 7 H -0.02 0.34 -0.25 -0.55 8.40 7.92 1d6gB1 ASP 7 HA -0.02 0.05 0.43 -0.75 4.63 4.33 1d6gB1 ASP 7 HB2 0.03 0.04 -0.07 -0.04 2.71 2.67 1d6gB1 ASP 7 HB3 0.02 0.05 -0.16 -0.04 2.70 2.57 1d6gB1 PHE 8 H 0.10 0.04 -0.25 -0.55 8.34 7.67 1d6gB1 PHE 8 HA 0.02 0.11 0.29 -0.75 4.62 4.29 1d6gB1 PHE 8 HB2 0.02 0.03 0.02 -0.04 3.15 3.18 1d6gB1 PHE 8 HB3 0.02 0.01 0.02 -0.04 3.06 3.06 1d6gB1 PHE 8 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.25 1d6gB1 PHE 8 HE2 0.03 0.05 0.03 -0.04 7.38 7.45 1d6gB1 PHE 8 HZ 0.04 0.02 0.03 -0.04 7.32 7.37