============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 7 1.040 16.749 35.271 17.348 -99.200 -91.000 TRP6 7 1.020 15.293 33.484 16.876 -99.200 -91.000 TYR 8 0.840 15.848 37.002 8.377 -99.200 -91.000 TRP 9 1.040 16.313 36.959 8.244 -99.200 -91.000 TRP6 9 1.020 14.344 37.045 9.357 -99.200 -91.000 TRP 10 1.040 26.383 41.842 14.155 -99.200 -91.000 TRP6 10 1.020 27.563 39.955 13.472 -99.200 -91.000 TRP 11 1.040 15.099 46.354 16.682 -99.200 -91.000 TRP6 11 1.020 14.306 44.152 16.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1alzA1 ILE 1 H 0.01 0.00 3.72 -0.55 8.25 11.43 1alzA1 ILE 1 HA 0.00 0.47 0.48 -0.75 4.18 4.38 1alzA1 ILE 1 HB 0.01 0.15 -0.35 -0.04 1.89 1.65 1alzA1 ILE 1 HG12 0.01 0.10 0.06 -0.04 1.49 1.61 1alzA1 ILE 1 HG13 0.01 -0.00 0.06 -0.04 1.21 1.23 1alzA1 ILE 1 HG23 0.01 0.06 -0.09 -0.04 0.93 0.86 1alzA1 ILE 1 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 1alzA1 VAL 1 H 0.01 nan 0.09 -0.55 nan nan 1alzA1 VAL 1 HA 0.00 0.47 0.48 -0.75 4.13 4.33 1alzA1 VAL 1 HB 0.01 0.04 -0.03 -0.04 2.12 2.09 1alzA1 VAL 1 HG13 0.01 0.04 0.02 -0.04 0.97 0.99 1alzA1 VAL 1 HG23 0.01 0.07 -0.45 -0.04 0.95 0.53 1alzA1 GLY 2 H 0.00 0.45 0.19 -0.55 8.43 8.53 1alzA1 GLY 2 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 1alzA1 GLY 2 HA3 0.00 0.16 0.51 -0.51 4.01 4.17 1alzA1 ALA 3 H -0.00 0.23 0.17 -0.55 8.40 8.25 1alzA1 ALA 3 HA -0.00 0.21 0.51 -0.75 4.34 4.30 1alzA1 ALA 3 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1alzA1 ALA 5 H -0.00 0.11 0.01 -0.55 8.40 7.97 1alzA1 ALA 5 HA 0.00 0.02 0.07 -0.75 4.34 3.67 1alzA1 ALA 5 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 1alzA1 VAL 7 H -0.08 0.19 0.05 -0.55 8.24 7.85 1alzA1 VAL 7 HA -0.03 0.02 0.12 -0.75 4.13 3.48 1alzA1 VAL 7 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1alzA1 VAL 7 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 1alzA1 VAL 7 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 1alzA1 TRP 9 H -0.12 0.14 -0.00 -0.55 7.97 7.44 1alzA1 TRP 9 HA -0.29 0.01 0.01 -0.75 4.62 3.59 1alzA1 TRP 9 HB2 -0.17 -0.01 0.07 -0.04 3.23 3.07 1alzA1 TRP 9 HB3 -0.19 -0.01 0.08 -0.04 3.23 3.07 1alzA1 TRP 9 HD1 -0.11 -0.01 0.02 -0.04 7.22 7.09 1alzA1 TRP 9 HE1 -0.06 -0.00 -0.00 -0.04 10.20 10.10 1alzA1 TRP 9 HE3 -0.19 -0.00 -0.01 -0.04 7.59 7.35 1alzA1 TRP 9 HZ2 -0.05 -0.00 -0.00 -0.04 7.44 7.34 1alzA1 TRP 9 HZ3 -0.13 0.00 -0.01 -0.04 7.13 6.95 1alzA1 TRP 9 HH2 -0.07 -0.00 -0.00 -0.04 7.19 7.07 1alzA1 TYR 11 H -0.12 4.05 1.60 -0.55 8.29 13.26 1alzA1 TYR 11 HA 0.26 0.73 0.38 -0.75 4.56 5.18 1alzA1 TYR 11 HB2 0.81 0.10 -0.69 -0.04 3.06 3.24 1alzA1 TYR 11 HB3 0.72 0.08 -0.19 -0.04 2.98 3.54 1alzA1 TYR 11 HD2 21.36 -0.02 -0.00 -0.04 7.15 28.45 1alzA1 TYR 11 HE2 -14.52 0.00 0.01 -0.04 6.85 -7.70 1alzA1 TRP 11 H -0.07 -3.81 0.50 -0.55 7.97 4.04 1alzA1 TRP 11 HA -0.02 0.40 0.39 -0.75 4.62 4.64 1alzA1 TRP 11 HB2 0.85 0.16 -0.45 -0.04 3.23 3.75 1alzA1 TRP 11 HB3 0.52 0.07 -0.03 -0.04 3.23 3.74 1alzA1 TRP 11 HD1 1.81 -0.01 0.04 -0.04 7.22 9.02 1alzA1 TRP 11 HE1 1.38 0.01 0.02 -0.04 10.20 11.57 1alzA1 TRP 11 HE3 0.87 0.00 -0.07 -0.04 7.59 8.36 1alzA1 TRP 11 HZ2 0.68 0.01 0.01 -0.04 7.44 8.09 1alzA1 TRP 11 HZ3 0.22 0.00 -0.02 -0.04 7.13 7.30 1alzA1 TRP 11 HH2 0.26 0.00 -0.00 -0.04 7.19 7.40 1alzA1 TRP 13 H 0.26 0.16 0.03 -0.55 7.97 7.87 1alzA1 TRP 13 HA 0.09 -0.00 0.05 -0.75 4.62 4.00 1alzA1 TRP 13 HB2 0.06 -0.02 0.07 -0.04 3.23 3.29 1alzA1 TRP 13 HB3 0.06 -0.00 0.08 -0.04 3.23 3.33 1alzA1 TRP 13 HD1 0.06 0.01 0.01 -0.04 7.22 7.26 1alzA1 TRP 13 HE1 0.04 0.00 -0.01 -0.04 10.20 10.19 1alzA1 TRP 13 HE3 0.04 -0.01 0.01 -0.04 7.59 7.60 1alzA1 TRP 13 HZ2 0.03 0.00 -0.01 -0.04 7.44 7.42 1alzA1 TRP 13 HZ3 0.03 -0.01 -0.00 -0.04 7.13 7.11 1alzA1 TRP 13 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1alzA1 TRP 15 H 0.27 0.12 0.03 -0.55 7.97 7.84 1alzA1 TRP 15 HA 0.08 0.02 0.08 -0.75 4.62 4.04 1alzA1 TRP 15 HB2 0.07 -0.01 0.05 -0.04 3.23 3.29 1alzA1 TRP 15 HB3 0.06 -0.00 0.04 -0.04 3.23 3.28 1alzA1 TRP 15 HD1 0.04 -0.00 0.02 -0.04 7.22 7.24 1alzA1 TRP 15 HE1 0.04 -0.01 0.01 -0.04 10.20 10.21 1alzA1 TRP 15 HE3 0.07 0.01 0.04 -0.04 7.59 7.67 1alzA1 TRP 15 HZ2 0.06 -0.01 0.01 -0.04 7.44 7.46 1alzA1 TRP 15 HZ3 0.08 -0.00 0.01 -0.04 7.13 7.18 1alzA1 TRP 15 HH2 0.09 -0.01 0.00 -0.04 7.19 7.23