============================================================================= 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. TRP 3 1.040 1.298 7.817 3.053 -99.200 -91.000 TRP6 3 1.020 2.837 6.767 1.528 -99.200 -91.000 TRP 5 1.040 -4.790 -2.723 1.853 -99.200 -91.000 TRP6 5 1.020 -2.667 -3.365 2.750 -99.200 -91.000 TRP 12 1.040 -0.597 0.846 4.477 -99.200 -91.000 TRP6 12 1.020 -2.838 1.675 4.715 -99.200 -91.000 TRP 14 1.040 1.275 10.762 -2.417 -99.200 -91.000 TRP6 14 1.020 1.247 11.879 -0.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le3A12 GLY 41 HA2 -0.36 -0.04 0.19 -0.51 4.01 3.29 1le3A12 GLY 41 HA3 -1.00 -0.01 0.35 -0.51 4.01 2.84 1le3A12 GLU 42 H -1.02 0.64 0.29 -0.55 8.60 7.96 1le3A12 GLU 42 HA -0.18 0.15 0.72 -0.75 4.29 4.22 1le3A12 GLU 42 HB2 -0.01 -0.07 0.19 -0.04 2.09 2.16 1le3A12 GLU 42 HB3 -0.14 0.05 -0.10 -0.04 1.99 1.77 1le3A12 GLU 42 HG2 -0.26 0.04 0.02 -0.04 2.34 2.11 1le3A12 GLU 42 HG3 -0.07 0.06 -0.16 -0.04 2.34 2.13 1le3A12 TRP 43 H 0.24 0.17 0.20 -0.55 7.97 8.03 1le3A12 TRP 43 HA 0.22 0.20 1.00 -0.75 4.62 5.29 1le3A12 TRP 43 HB2 -0.02 -0.03 0.08 -0.04 3.23 3.23 1le3A12 TRP 43 HB3 0.20 0.02 0.01 -0.04 3.23 3.42 1le3A12 TRP 43 HD1 0.14 -0.01 -0.06 -0.04 7.22 7.25 1le3A12 TRP 43 HE1 0.17 0.02 -0.08 -0.04 10.20 10.26 1le3A12 TRP 43 HE3 0.36 0.07 -0.48 -0.04 7.59 7.50 1le3A12 TRP 43 HZ2 -0.06 0.01 -0.07 -0.04 7.44 7.28 1le3A12 TRP 43 HZ3 0.20 0.06 -0.14 -0.04 7.13 7.21 1le3A12 TRP 43 HH2 0.01 -0.00 -0.05 -0.04 7.19 7.11 1le3A12 THR 44 H 0.63 0.85 0.36 -0.55 8.28 9.58 1le3A12 THR 44 HA 0.63 0.10 0.67 -0.75 4.39 5.04 1le3A12 THR 44 HB 0.18 0.00 -0.09 -0.04 4.32 4.38 1le3A12 THR 44 HG23 0.16 0.01 0.05 -0.04 1.22 1.40 1le3A12 TRP 45 H 0.28 0.14 0.17 -0.55 7.97 8.01 1le3A12 TRP 45 HA -0.58 0.17 0.67 -0.75 4.62 4.12 1le3A12 TRP 45 HB2 -1.43 0.03 0.02 -0.04 3.23 1.81 1le3A12 TRP 45 HB3 -0.35 0.00 0.12 -0.04 3.23 2.96 1le3A12 TRP 45 HD1 -0.19 -0.01 -0.09 -0.04 7.22 6.88 1le3A12 TRP 45 HE1 -0.16 0.01 -0.05 -0.04 10.20 9.96 1le3A12 TRP 45 HE3 -2.24 -0.02 -0.27 -0.04 7.59 5.02 1le3A12 TRP 45 HZ2 -0.14 0.03 -0.06 -0.04 7.44 7.23 1le3A12 TRP 45 HZ3 -0.48 -0.00 -0.30 -0.04 7.13 6.30 1le3A12 TRP 45 HH2 -0.14 0.18 -0.20 -0.04 7.19 6.99 1le3A12 ASP 46 H -1.28 0.70 0.28 -0.55 8.40 7.55 1le3A12 ASP 46 HA -0.37 0.15 0.83 -0.75 4.63 4.49 1le3A12 ASP 46 HB2 -0.18 0.07 -0.23 -0.04 2.71 2.34 1le3A12 ASP 46 HB3 -0.38 0.05 0.07 -0.04 2.70 2.40 1le3A12 ASP 47 H -0.50 0.29 0.09 -0.55 8.40 7.73 1le3A12 ASP 47 HA -0.38 0.08 0.45 -0.75 4.63 4.02 1le3A12 ASP 47 HB2 -0.10 0.01 0.12 -0.04 2.71 2.69 1le3A12 ASP 47 HB3 -0.05 0.08 0.04 -0.04 2.70 2.72 1le3A12 ALA 48 H -0.22 0.05 -0.33 -0.55 8.40 7.35 1le3A12 ALA 48 HA -0.10 0.13 0.44 -0.75 4.34 4.06 1le3A12 ALA 48 HB3 -0.09 0.01 0.05 -0.04 1.41 1.34 1le3A12 THR 49 H -0.30 0.22 -0.37 -0.55 8.28 7.28 1le3A12 THR 49 HA -0.11 0.16 0.57 -0.75 4.39 4.26 1le3A12 THR 49 HB -0.10 0.02 0.03 -0.04 4.32 4.23 1le3A12 THR 49 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 1le3A12 LYS 50 H -0.47 0.21 0.20 -0.55 8.42 7.80 1le3A12 LYS 50 HA -0.73 -0.06 0.27 -0.75 4.32 3.05 1le3A12 LYS 50 HB2 -0.03 0.14 0.26 -0.04 1.87 2.20 1le3A12 LYS 50 HB3 0.11 -0.05 0.19 -0.04 1.79 2.00 1le3A12 LYS 50 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.45 1le3A12 LYS 50 HG3 -0.07 0.03 -0.27 -0.04 1.46 1.11 1le3A12 LYS 50 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1le3A12 LYS 50 HD3 0.08 -0.03 0.03 -0.04 1.68 1.72 1le3A12 LYS 50 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1le3A12 LYS 50 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1le3A12 THR 51 H -0.86 0.21 0.01 -0.55 8.28 7.08 1le3A12 THR 51 HA 0.00 0.17 0.64 -0.75 4.39 4.45 1le3A12 THR 51 HB 0.08 -0.04 0.13 -0.04 4.32 4.44 1le3A12 THR 51 HG23 -0.03 0.07 -0.26 -0.04 1.22 0.95 1le3A12 TRP 52 H 0.33 0.22 0.15 -0.55 7.97 8.13 1le3A12 TRP 52 HA 0.27 0.17 0.89 -0.75 4.62 5.19 1le3A12 TRP 52 HB2 0.00 -0.00 0.10 -0.04 3.23 3.29 1le3A12 TRP 52 HB3 0.25 0.05 -0.04 -0.04 3.23 3.45 1le3A12 TRP 52 HD1 0.16 0.02 -0.02 -0.04 7.22 7.34 1le3A12 TRP 52 HE1 0.05 0.03 -0.08 -0.04 10.20 10.16 1le3A12 TRP 52 HE3 0.36 0.07 -0.41 -0.04 7.59 7.56 1le3A12 TRP 52 HZ2 -0.16 0.02 -0.06 -0.04 7.44 7.19 1le3A12 TRP 52 HZ3 0.21 0.04 -0.14 -0.04 7.13 7.19 1le3A12 TRP 52 HH2 0.00 0.02 -0.04 -0.04 7.19 7.12 1le3A12 THR 53 H 0.51 0.83 0.38 -0.55 8.28 9.46 1le3A12 THR 53 HA 0.53 0.15 0.78 -0.75 4.39 5.09 1le3A12 THR 53 HB 0.14 -0.03 -0.10 -0.04 4.32 4.28 1le3A12 THR 53 HG23 0.12 0.01 -0.21 -0.04 1.22 1.10 1le3A12 TRP 54 H 0.26 0.14 0.16 -0.55 7.97 7.98 1le3A12 TRP 54 HA -0.46 0.20 0.81 -0.75 4.62 4.42 1le3A12 TRP 54 HB2 -1.36 0.02 -0.00 -0.04 3.23 1.84 1le3A12 TRP 54 HB3 -0.36 -0.04 0.11 -0.04 3.23 2.90 1le3A12 TRP 54 HD1 -0.19 -0.06 -0.14 -0.04 7.22 6.78 1le3A12 TRP 54 HE1 -0.15 -0.01 -0.09 -0.04 10.20 9.91 1le3A12 TRP 54 HE3 -2.03 -0.07 -0.21 -0.04 7.59 5.24 1le3A12 TRP 54 HZ2 -0.13 0.04 -0.05 -0.04 7.44 7.25 1le3A12 TRP 54 HZ3 -0.34 -0.05 -0.24 -0.04 7.13 6.47 1le3A12 TRP 54 HH2 -0.12 0.09 -0.10 -0.04 7.19 7.02 1le3A12 THR 55 H -0.80 0.91 0.26 -0.55 8.28 8.10 1le3A12 THR 55 HA -0.25 0.08 0.71 -0.75 4.39 4.18 1le3A12 THR 55 HB -0.25 0.03 -0.18 -0.04 4.32 3.88 1le3A12 THR 55 HG23 -0.15 -0.00 -0.09 -0.04 1.22 0.93 1le3A12 GLU 56 H -0.34 0.21 -0.02 -0.55 8.60 7.89 1le3A12 GLU 56 HA -0.54 0.15 0.19 -0.75 4.29 3.33 1le3A12 GLU 56 HB2 -0.06 0.01 0.06 -0.04 2.09 2.06 1le3A12 GLU 56 HB3 -0.10 0.00 0.06 -0.04 1.99 1.92 1le3A12 GLU 56 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1le3A12 GLU 56 HG3 -0.03 0.03 0.05 -0.04 2.34 2.34