============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 1 1.000 -0.242 1.855 6.581 -99.200 -91.000 TRP 6 1.040 5.542 8.616 0.420 -99.200 -91.000 TRP6 6 1.020 7.346 9.080 -1.099 -99.200 -91.000 TYR 7 0.840 -0.969 6.053 -8.175 -99.200 -91.000 TRP 8 1.040 -7.503 9.584 2.485 -99.200 -91.000 TRP6 8 1.020 -8.708 7.545 2.071 -99.200 -91.000 TRP 9 1.040 2.974 13.125 3.377 -99.200 -91.000 TRP6 9 1.020 2.550 11.588 5.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nt6A1 PHE 1 H 0.21 0.00 0.13 -0.55 8.34 8.13 1nt6A1 PHE 1 HA 0.11 0.04 0.36 -0.75 4.62 4.37 1nt6A1 PHE 1 HB2 0.06 -0.05 0.07 -0.04 3.15 3.18 1nt6A1 PHE 1 HB3 0.05 -0.04 -0.01 -0.04 3.06 3.02 1nt6A1 PHE 1 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.15 1nt6A1 PHE 1 HE2 0.05 -0.03 -0.01 -0.04 7.38 7.34 1nt6A1 PHE 1 HZ 0.07 -0.03 -0.01 -0.04 7.32 7.31 1nt6A1 GLY 2 H -0.46 0.56 0.22 -0.55 8.43 8.20 1nt6A1 GLY 2 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.79 1nt6A1 GLY 2 HA3 0.14 0.05 0.54 -0.51 4.01 4.22 1nt6A1 ALA 3 H 0.06 0.13 0.11 -0.55 8.40 8.16 1nt6A1 ALA 3 HA 0.19 0.21 0.48 -0.75 4.34 4.46 1nt6A1 ALA 3 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 1nt6A1 ALA 5 H 0.05 0.22 -0.07 -0.55 8.40 8.05 1nt6A1 ALA 5 HA 0.05 0.04 0.09 -0.75 4.34 3.76 1nt6A1 ALA 5 HB3 0.15 -0.02 0.07 -0.04 1.41 1.58 1nt6A1 VAL 7 H 0.12 0.16 0.05 -0.55 8.24 8.02 1nt6A1 VAL 7 HA 0.21 0.02 0.17 -0.75 4.13 3.77 1nt6A1 VAL 7 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 1nt6A1 VAL 7 HG13 0.02 -0.01 0.07 -0.04 0.97 1.01 1nt6A1 VAL 7 HG23 -0.09 -0.00 0.10 -0.04 0.95 0.91 1nt6A1 TRP 9 H 0.24 0.66 0.01 -0.55 7.97 8.33 1nt6A1 TRP 9 HA 0.12 0.07 0.14 -0.75 4.62 4.20 1nt6A1 TRP 9 HB2 0.03 -0.04 -0.07 -0.04 3.23 3.11 1nt6A1 TRP 9 HB3 -0.00 -0.05 0.05 -0.04 3.23 3.19 1nt6A1 TRP 9 HD1 0.29 0.01 -0.01 -0.04 7.22 7.47 1nt6A1 TRP 9 HE1 -0.17 -0.00 -0.00 -0.04 10.20 9.99 1nt6A1 TRP 9 HE3 -0.01 0.01 0.01 -0.04 7.59 7.55 1nt6A1 TRP 9 HZ2 -0.08 -0.00 0.00 -0.04 7.44 7.32 1nt6A1 TRP 9 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 1nt6A1 TRP 9 HH2 -0.02 0.00 0.00 -0.04 7.19 7.13 1nt6A1 TYR 11 H -0.19 0.15 0.00 -0.55 8.29 7.70 1nt6A1 TYR 11 HA -0.09 -0.01 0.11 -0.75 4.56 3.82 1nt6A1 TYR 11 HB2 -0.03 -0.02 0.11 -0.04 3.06 3.07 1nt6A1 TYR 11 HB3 -0.07 -0.01 0.06 -0.04 2.98 2.92 1nt6A1 TYR 11 HD2 -0.03 -0.00 0.02 -0.04 7.15 7.10 1nt6A1 TYR 11 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1nt6A1 TRP 13 H 0.15 0.11 0.06 -0.55 7.97 7.74 1nt6A1 TRP 13 HA -0.15 0.01 0.13 -0.75 4.62 3.85 1nt6A1 TRP 13 HB2 -0.10 -0.03 0.14 -0.04 3.23 3.19 1nt6A1 TRP 13 HB3 -0.16 0.00 0.08 -0.04 3.23 3.11 1nt6A1 TRP 13 HD1 -0.10 -0.00 0.04 -0.04 7.22 7.11 1nt6A1 TRP 13 HE1 -0.04 0.00 0.01 -0.04 10.20 10.13 1nt6A1 TRP 13 HE3 -0.02 0.04 0.08 -0.04 7.59 7.65 1nt6A1 TRP 13 HZ2 -0.02 -0.00 -0.00 -0.04 7.44 7.38 1nt6A1 TRP 13 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.10 1nt6A1 TRP 13 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1nt6A1 TRP 15 H 0.03 0.18 0.01 -0.55 7.97 7.64 1nt6A1 TRP 15 HA -0.17 -0.00 0.08 -0.75 4.62 3.78 1nt6A1 TRP 15 HB2 -0.28 0.01 0.07 -0.04 3.23 2.98 1nt6A1 TRP 15 HB3 -0.36 0.00 0.04 -0.04 3.23 2.87 1nt6A1 TRP 15 HD1 -0.03 0.00 0.02 -0.04 7.22 7.18 1nt6A1 TRP 15 HE1 0.04 0.01 0.00 -0.04 10.20 10.21 1nt6A1 TRP 15 HE3 0.26 0.04 -0.10 -0.04 7.59 7.75 1nt6A1 TRP 15 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.44 1nt6A1 TRP 15 HZ3 0.08 0.01 -0.10 -0.04 7.13 7.07 1nt6A1 TRP 15 HH2 0.06 0.00 -0.04 -0.04 7.19 7.17