============================================================================= 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 2 1.040 0.891 5.471 3.357 -99.200 -91.000 TRP6 2 1.020 2.622 4.445 2.044 -99.200 -91.000 TRP 4 1.040 -4.506 -5.154 2.499 -99.200 -91.000 TRP6 4 1.020 -2.549 -5.737 3.757 -99.200 -91.000 TRP 9 1.040 -0.348 -0.595 4.629 -99.200 -91.000 TRP6 9 1.020 -2.631 0.106 4.854 -99.200 -91.000 TRP 11 1.040 1.543 8.778 -1.531 -99.200 -91.000 TRP6 11 1.020 0.979 9.507 0.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A8 SER 1 HA -0.32 -0.01 0.20 -0.75 4.49 3.61 1le1A8 SER 1 HB2 -0.68 0.03 0.07 -0.04 3.95 3.33 1le1A8 SER 1 HB3 -0.75 -0.11 0.12 -0.04 3.93 3.14 1le1A8 TRP 2 H 0.12 0.08 0.10 -0.55 7.97 7.72 1le1A8 TRP 2 HA 0.25 0.24 0.71 -0.75 4.62 5.06 1le1A8 TRP 2 HB2 -0.15 0.00 0.12 -0.04 3.23 3.16 1le1A8 TRP 2 HB3 -0.05 -0.02 -0.03 -0.04 3.23 3.10 1le1A8 TRP 2 HD1 0.10 0.02 0.04 -0.04 7.22 7.35 1le1A8 TRP 2 HE1 0.06 0.00 -0.00 -0.04 10.20 10.22 1le1A8 TRP 2 HE3 0.36 0.06 -0.54 -0.04 7.59 7.43 1le1A8 TRP 2 HZ2 -0.13 0.00 -0.02 -0.04 7.44 7.25 1le1A8 TRP 2 HZ3 0.20 0.07 -0.18 -0.04 7.13 7.18 1le1A8 TRP 2 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1le1A8 THR 3 H 0.59 0.67 0.45 -0.55 8.28 9.44 1le1A8 THR 3 HA 0.49 0.10 0.78 -0.75 4.39 5.00 1le1A8 THR 3 HB 0.21 -0.03 0.09 -0.04 4.32 4.54 1le1A8 THR 3 HG23 0.13 -0.01 -0.10 -0.04 1.22 1.20 1le1A8 TRP 4 H 0.27 0.17 0.15 -0.55 7.97 8.01 1le1A8 TRP 4 HA -0.47 0.31 0.85 -0.75 4.62 4.56 1le1A8 TRP 4 HB2 -1.21 0.01 0.00 -0.04 3.23 2.00 1le1A8 TRP 4 HB3 -0.31 -0.02 0.15 -0.04 3.23 3.01 1le1A8 TRP 4 HD1 -0.17 -0.01 -0.17 -0.04 7.22 6.83 1le1A8 TRP 4 HE1 -0.14 -0.02 -0.10 -0.04 10.20 9.90 1le1A8 TRP 4 HE3 -1.72 0.00 -0.22 -0.04 7.59 5.61 1le1A8 TRP 4 HZ2 -0.14 0.00 -0.05 -0.04 7.44 7.21 1le1A8 TRP 4 HZ3 -0.35 0.02 -0.18 -0.04 7.13 6.58 1le1A8 TRP 4 HH2 -0.14 0.06 -0.08 -0.04 7.19 6.99 1le1A8 GLU 5 H -0.67 0.74 0.32 -0.55 8.60 8.43 1le1A8 GLU 5 HA -0.24 0.12 0.84 -0.75 4.29 4.25 1le1A8 GLU 5 HB2 -0.13 -0.00 -0.02 -0.04 2.09 1.90 1le1A8 GLU 5 HB3 -0.07 0.07 -0.04 -0.04 1.99 1.90 1le1A8 GLU 5 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.17 1le1A8 GLU 5 HG3 -0.04 0.02 -0.23 -0.04 2.34 2.04 1le1A8 ASN 6 H -0.21 0.18 0.12 -0.55 8.53 8.07 1le1A8 ASN 6 HA -0.14 0.04 0.31 -0.75 4.76 4.22 1le1A8 ASN 6 HB2 -0.11 -0.01 0.05 -0.04 2.88 2.77 1le1A8 ASN 6 HB3 -0.15 0.06 -0.02 -0.04 2.79 2.65 1le1A8 ASN 6 HD21 -0.10 0.04 0.15 -0.04 7.03 7.08 1le1A8 ASN 6 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 1le1A8 GLY 7 H -0.99 0.04 -0.31 -0.55 8.43 6.62 1le1A8 GLY 7 HA2 -0.37 -0.03 0.28 -0.51 4.01 3.38 1le1A8 GLY 7 HA3 -0.27 0.15 0.70 -0.51 4.01 4.08 1le1A8 LYS 8 H -1.04 0.58 0.04 -0.55 8.42 7.45 1le1A8 LYS 8 HA -0.43 0.15 0.86 -0.75 4.32 4.15 1le1A8 LYS 8 HB2 -0.24 0.01 -0.20 -0.04 1.87 1.40 1le1A8 LYS 8 HB3 -0.18 0.03 -0.08 -0.04 1.79 1.51 1le1A8 LYS 8 HG2 0.03 -0.02 0.18 -0.04 1.46 1.60 1le1A8 LYS 8 HG3 -0.06 0.03 0.12 -0.04 1.46 1.51 1le1A8 LYS 8 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1le1A8 LYS 8 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1le1A8 LYS 8 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1le1A8 LYS 8 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1le1A8 TRP 9 H 0.08 0.18 0.19 -0.55 7.97 7.88 1le1A8 TRP 9 HA 0.12 0.33 0.91 -0.75 4.62 5.23 1le1A8 TRP 9 HB2 -0.19 -0.03 0.05 -0.04 3.23 3.02 1le1A8 TRP 9 HB3 0.15 0.01 -0.07 -0.04 3.23 3.28 1le1A8 TRP 9 HD1 -0.05 -0.01 -0.03 -0.04 7.22 7.10 1le1A8 TRP 9 HE1 0.10 0.00 -0.07 -0.04 10.20 10.19 1le1A8 TRP 9 HE3 0.31 0.02 -0.58 -0.04 7.59 7.30 1le1A8 TRP 9 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 1le1A8 TRP 9 HZ3 0.22 0.12 -0.20 -0.04 7.13 7.23 1le1A8 TRP 9 HH2 0.07 0.00 -0.06 -0.04 7.19 7.17 1le1A8 THR 10 H 0.54 0.68 0.37 -0.55 8.28 9.32 1le1A8 THR 10 HA 0.47 0.10 0.77 -0.75 4.39 4.98 1le1A8 THR 10 HB 0.15 0.01 -0.07 -0.04 4.32 4.37 1le1A8 THR 10 HG23 0.14 0.03 -0.04 -0.04 1.22 1.31 1le1A8 TRP 11 H 0.27 0.13 0.14 -0.55 7.97 7.97 1le1A8 TRP 11 HA -0.37 0.11 0.63 -0.75 4.62 4.25 1le1A8 TRP 11 HB2 -1.36 0.00 0.04 -0.04 3.23 1.88 1le1A8 TRP 11 HB3 -0.37 -0.00 0.06 -0.04 3.23 2.87 1le1A8 TRP 11 HD1 -0.21 -0.02 -0.16 -0.04 7.22 6.79 1le1A8 TRP 11 HE1 -0.18 -0.00 -0.05 -0.04 10.20 9.93 1le1A8 TRP 11 HE3 -2.39 -0.02 -0.00 -0.04 7.59 5.14 1le1A8 TRP 11 HZ2 -0.15 -0.00 -0.01 -0.04 7.44 7.23 1le1A8 TRP 11 HZ3 -0.40 -0.00 0.02 -0.04 7.13 6.71 1le1A8 TRP 11 HH2 -0.13 0.00 0.01 -0.04 7.19 7.03 1le1A8 LYS 12 H -1.11 0.17 -0.15 -0.55 8.42 6.77 1le1A8 LYS 12 HA -0.25 0.18 0.58 -0.75 4.32 4.07 1le1A8 LYS 12 HB2 -0.29 0.13 0.04 -0.04 1.87 1.71 1le1A8 LYS 12 HB3 -0.19 -0.03 0.03 -0.04 1.79 1.55 1le1A8 LYS 12 HG2 -0.06 0.03 -0.18 -0.04 1.46 1.21 1le1A8 LYS 12 HG3 -0.04 0.08 -0.42 -0.04 1.46 1.04 1le1A8 LYS 12 HD2 -0.03 0.06 -0.05 -0.04 1.69 1.64 1le1A8 LYS 12 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.51 1le1A8 LYS 12 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1le1A8 LYS 12 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.92