============================================================================= 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 0.990 8.287 2.695 -99.200 -91.000 TRP6 3 1.020 2.828 7.285 1.516 -99.200 -91.000 TRP 5 1.040 -4.632 -3.132 1.707 -99.200 -91.000 TRP6 5 1.020 -2.542 -3.778 2.673 -99.200 -91.000 TRP 12 1.040 -1.015 0.258 4.860 -99.200 -91.000 TRP6 12 1.020 -3.314 0.909 5.116 -99.200 -91.000 TRP 14 1.040 1.321 10.477 -2.754 -99.200 -91.000 TRP6 14 1.020 0.541 11.715 -0.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le3A17 GLY 41 HA2 -0.40 -0.06 0.25 -0.51 4.01 3.29 1le3A17 GLY 41 HA3 -0.87 -0.02 0.30 -0.51 4.01 2.92 1le3A17 GLU 42 H -1.09 0.58 0.34 -0.55 8.60 7.88 1le3A17 GLU 42 HA -0.12 0.13 0.73 -0.75 4.29 4.27 1le3A17 GLU 42 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 1le3A17 GLU 42 HB3 -0.10 0.09 -0.16 -0.04 1.99 1.78 1le3A17 GLU 42 HG2 -0.08 -0.00 -0.08 -0.04 2.34 2.14 1le3A17 GLU 42 HG3 -0.26 -0.00 0.00 -0.04 2.34 2.04 1le3A17 TRP 43 H 0.37 0.19 0.19 -0.55 7.97 8.17 1le3A17 TRP 43 HA 0.24 0.27 0.96 -0.75 4.62 5.34 1le3A17 TRP 43 HB2 0.22 -0.03 0.03 -0.04 3.23 3.41 1le3A17 TRP 43 HB3 0.34 0.04 -0.12 -0.04 3.23 3.44 1le3A17 TRP 43 HD1 0.28 -0.00 -0.01 -0.04 7.22 7.44 1le3A17 TRP 43 HE1 0.09 0.01 -0.06 -0.04 10.20 10.20 1le3A17 TRP 43 HE3 0.32 0.05 -0.43 -0.04 7.59 7.49 1le3A17 TRP 43 HZ2 -0.16 -0.00 -0.05 -0.04 7.44 7.20 1le3A17 TRP 43 HZ3 0.17 0.03 0.03 -0.04 7.13 7.32 1le3A17 TRP 43 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 1le3A17 THR 44 H 0.45 0.79 0.33 -0.55 8.28 9.30 1le3A17 THR 44 HA 0.50 0.13 0.79 -0.75 4.39 5.06 1le3A17 THR 44 HB 0.15 0.03 -0.19 -0.04 4.32 4.27 1le3A17 THR 44 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 1le3A17 TRP 45 H 0.20 0.16 0.19 -0.55 7.97 7.96 1le3A17 TRP 45 HA -0.70 0.18 0.79 -0.75 4.62 4.13 1le3A17 TRP 45 HB2 -1.59 0.03 0.06 -0.04 3.23 1.70 1le3A17 TRP 45 HB3 -0.41 -0.01 0.08 -0.04 3.23 2.85 1le3A17 TRP 45 HD1 -0.21 -0.01 -0.12 -0.04 7.22 6.84 1le3A17 TRP 45 HE1 -0.16 0.01 -0.04 -0.04 10.20 9.98 1le3A17 TRP 45 HE3 -2.28 0.00 -0.28 -0.04 7.59 4.99 1le3A17 TRP 45 HZ2 -0.12 0.04 -0.05 -0.04 7.44 7.27 1le3A17 TRP 45 HZ3 -0.37 0.01 -0.29 -0.04 7.13 6.44 1le3A17 TRP 45 HH2 -0.09 0.13 -0.19 -0.04 7.19 7.00 1le3A17 ASP 46 H -1.19 0.64 0.28 -0.55 8.40 7.58 1le3A17 ASP 46 HA -0.38 0.16 0.88 -0.75 4.63 4.54 1le3A17 ASP 46 HB2 -0.19 0.13 -0.19 -0.04 2.71 2.41 1le3A17 ASP 46 HB3 -0.34 0.04 0.12 -0.04 2.70 2.48 1le3A17 ASP 47 H -0.42 0.28 0.08 -0.55 8.40 7.79 1le3A17 ASP 47 HA -0.38 0.07 0.45 -0.75 4.63 4.01 1le3A17 ASP 47 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 1le3A17 ASP 47 HB3 0.20 0.02 0.13 -0.04 2.70 3.01 1le3A17 ALA 48 H -0.23 0.03 -0.41 -0.55 8.40 7.25 1le3A17 ALA 48 HA -0.10 0.16 0.56 -0.75 4.34 4.21 1le3A17 ALA 48 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1le3A17 THR 49 H -0.32 0.28 -0.13 -0.55 8.28 7.55 1le3A17 THR 49 HA -0.13 0.18 0.58 -0.75 4.39 4.26 1le3A17 THR 49 HB -0.23 -0.03 0.07 -0.04 4.32 4.09 1le3A17 THR 49 HG23 -0.08 0.00 -0.03 -0.04 1.22 1.07 1le3A17 LYS 50 H -0.50 0.17 0.13 -0.55 8.42 7.67 1le3A17 LYS 50 HA -0.88 -0.07 0.27 -0.75 4.32 2.88 1le3A17 LYS 50 HB2 -0.07 0.14 0.16 -0.04 1.87 2.06 1le3A17 LYS 50 HB3 0.07 -0.04 0.19 -0.04 1.79 1.96 1le3A17 LYS 50 HG2 0.01 -0.07 0.11 -0.04 1.46 1.47 1le3A17 LYS 50 HG3 -0.11 0.10 -0.09 -0.04 1.46 1.33 1le3A17 LYS 50 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 1le3A17 LYS 50 HD3 0.08 -0.05 0.03 -0.04 1.68 1.70 1le3A17 LYS 50 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1le3A17 LYS 50 HE3 0.02 -0.05 0.01 -0.04 2.99 2.94 1le3A17 THR 51 H -1.09 0.19 0.01 -0.55 8.28 6.85 1le3A17 THR 51 HA -0.03 0.15 0.55 -0.75 4.39 4.31 1le3A17 THR 51 HB -0.12 -0.05 -0.19 -0.04 4.32 3.92 1le3A17 THR 51 HG23 0.12 0.03 0.01 -0.04 1.22 1.34 1le3A17 TRP 52 H 0.34 0.22 0.11 -0.55 7.97 8.09 1le3A17 TRP 52 HA 0.27 0.20 0.92 -0.75 4.62 5.25 1le3A17 TRP 52 HB2 0.09 -0.00 0.13 -0.04 3.23 3.41 1le3A17 TRP 52 HB3 0.21 0.05 -0.08 -0.04 3.23 3.37 1le3A17 TRP 52 HD1 0.24 0.01 -0.03 -0.04 7.22 7.41 1le3A17 TRP 52 HE1 0.05 0.02 -0.08 -0.04 10.20 10.15 1le3A17 TRP 52 HE3 0.27 0.04 -0.39 -0.04 7.59 7.48 1le3A17 TRP 52 HZ2 -0.25 0.01 -0.05 -0.04 7.44 7.11 1le3A17 TRP 52 HZ3 0.15 0.02 -0.03 -0.04 7.13 7.24 1le3A17 TRP 52 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1le3A17 THR 53 H 0.34 0.68 0.34 -0.55 8.28 9.09 1le3A17 THR 53 HA 0.50 0.15 0.71 -0.75 4.39 4.99 1le3A17 THR 53 HB 0.09 -0.03 -0.15 -0.04 4.32 4.19 1le3A17 THR 53 HG23 0.03 0.02 -0.15 -0.04 1.22 1.07 1le3A17 TRP 54 H 0.23 0.14 0.18 -0.55 7.97 7.97 1le3A17 TRP 54 HA -0.37 0.22 0.74 -0.75 4.62 4.45 1le3A17 TRP 54 HB2 -1.55 -0.00 -0.00 -0.04 3.23 1.63 1le3A17 TRP 54 HB3 -0.41 -0.03 0.10 -0.04 3.23 2.84 1le3A17 TRP 54 HD1 -0.22 -0.04 -0.19 -0.04 7.22 6.73 1le3A17 TRP 54 HE1 -0.17 -0.03 -0.15 -0.04 10.20 9.81 1le3A17 TRP 54 HE3 -2.09 -0.04 -0.30 -0.04 7.59 5.11 1le3A17 TRP 54 HZ2 -0.13 0.01 -0.08 -0.04 7.44 7.19 1le3A17 TRP 54 HZ3 -0.32 -0.03 -0.24 -0.04 7.13 6.50 1le3A17 TRP 54 HH2 -0.10 0.11 -0.16 -0.04 7.19 7.00 1le3A17 THR 55 H -0.97 0.77 0.37 -0.55 8.28 7.91 1le3A17 THR 55 HA -0.35 0.11 0.87 -0.75 4.39 4.28 1le3A17 THR 55 HB -0.31 -0.02 0.08 -0.04 4.32 4.03 1le3A17 THR 55 HG23 -0.16 0.00 -0.03 -0.04 1.22 0.99 1le3A17 GLU 56 H -0.29 0.30 0.06 -0.55 8.60 8.12 1le3A17 GLU 56 HA -0.33 0.21 0.55 -0.75 4.29 3.97 1le3A17 GLU 56 HB2 -0.09 -0.04 -0.19 -0.04 2.09 1.73 1le3A17 GLU 56 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1le3A17 GLU 56 HG2 -0.16 0.08 -0.00 -0.04 2.34 2.22 1le3A17 GLU 56 HG3 0.44 -0.03 -0.04 -0.04 2.34 2.68