============================================================================= 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 1.033 5.222 3.386 -99.200 -91.000 TRP6 2 1.020 2.662 4.004 2.111 -99.200 -91.000 TRP 4 1.040 -4.436 -4.966 2.608 -99.200 -91.000 TRP6 4 1.020 -2.469 -5.480 3.872 -99.200 -91.000 TRP 9 1.040 -0.672 -0.416 5.211 -99.200 -91.000 TRP6 9 1.020 -2.985 0.233 5.107 -99.200 -91.000 TRP 11 1.040 1.449 8.377 -1.749 -99.200 -91.000 TRP6 11 1.020 1.269 9.239 0.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A6 SER 1 HA -1.00 -0.06 0.20 -0.75 4.49 2.89 1le1A6 SER 1 HB2 -0.22 0.08 -0.04 -0.04 3.95 3.73 1le1A6 SER 1 HB3 -0.37 0.01 0.05 -0.04 3.93 3.58 1le1A6 TRP 2 H -0.02 0.09 0.09 -0.55 7.97 7.59 1le1A6 TRP 2 HA 0.19 0.22 0.80 -0.75 4.62 5.08 1le1A6 TRP 2 HB2 -0.26 -0.02 0.12 -0.04 3.23 3.03 1le1A6 TRP 2 HB3 -0.06 -0.00 -0.03 -0.04 3.23 3.09 1le1A6 TRP 2 HD1 0.07 -0.00 0.03 -0.04 7.22 7.27 1le1A6 TRP 2 HE1 0.14 0.01 -0.02 -0.04 10.20 10.28 1le1A6 TRP 2 HE3 0.37 0.00 -0.47 -0.04 7.59 7.45 1le1A6 TRP 2 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.33 1le1A6 TRP 2 HZ3 0.22 0.12 -0.23 -0.04 7.13 7.20 1le1A6 TRP 2 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 1le1A6 THR 3 H 0.55 0.76 0.45 -0.55 8.28 9.49 1le1A6 THR 3 HA 0.59 0.11 0.62 -0.75 4.39 4.95 1le1A6 THR 3 HB 0.18 0.04 -0.01 -0.04 4.32 4.48 1le1A6 THR 3 HG23 0.16 0.01 -0.06 -0.04 1.22 1.29 1le1A6 TRP 4 H 0.37 0.17 0.14 -0.55 7.97 8.11 1le1A6 TRP 4 HA -0.19 0.25 0.81 -0.75 4.62 4.73 1le1A6 TRP 4 HB2 -1.16 -0.00 -0.05 -0.04 3.23 1.97 1le1A6 TRP 4 HB3 -0.27 -0.01 0.13 -0.04 3.23 3.04 1le1A6 TRP 4 HD1 -0.16 -0.01 -0.15 -0.04 7.22 6.86 1le1A6 TRP 4 HE1 -0.15 -0.01 -0.12 -0.04 10.20 9.88 1le1A6 TRP 4 HE3 -1.73 -0.02 -0.28 -0.04 7.59 5.52 1le1A6 TRP 4 HZ2 -0.15 -0.01 -0.09 -0.04 7.44 7.15 1le1A6 TRP 4 HZ3 -0.47 -0.02 -0.11 -0.04 7.13 6.49 1le1A6 TRP 4 HH2 -0.18 0.07 -0.07 -0.04 7.19 6.98 1le1A6 GLU 5 H -0.55 0.80 0.34 -0.55 8.60 8.64 1le1A6 GLU 5 HA -0.23 0.14 0.79 -0.75 4.29 4.24 1le1A6 GLU 5 HB2 -0.04 0.05 -0.21 -0.04 2.09 1.85 1le1A6 GLU 5 HB3 -0.10 0.04 -0.08 -0.04 1.99 1.81 1le1A6 GLU 5 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 1le1A6 GLU 5 HG3 -0.10 0.01 -0.10 -0.04 2.34 2.11 1le1A6 ASN 6 H -0.20 0.18 0.13 -0.55 8.53 8.09 1le1A6 ASN 6 HA -0.16 0.04 0.32 -0.75 4.76 4.21 1le1A6 ASN 6 HB2 -0.11 0.03 0.16 -0.04 2.88 2.92 1le1A6 ASN 6 HB3 -0.11 -0.01 0.05 -0.04 2.79 2.68 1le1A6 ASN 6 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.89 1le1A6 ASN 6 HD22 -0.07 -0.01 0.02 -0.04 7.74 7.64 1le1A6 GLY 7 H -0.74 0.02 -0.54 -0.55 8.43 6.63 1le1A6 GLY 7 HA2 -0.38 -0.03 0.26 -0.51 4.01 3.35 1le1A6 GLY 7 HA3 -0.27 0.14 0.68 -0.51 4.01 4.05 1le1A6 LYS 8 H -0.95 0.69 0.06 -0.55 8.42 7.66 1le1A6 LYS 8 HA -0.53 0.16 0.94 -0.75 4.32 4.14 1le1A6 LYS 8 HB2 -0.07 -0.00 0.09 -0.04 1.87 1.85 1le1A6 LYS 8 HB3 -0.19 0.03 -0.19 -0.04 1.79 1.40 1le1A6 LYS 8 HG2 -0.23 0.02 -0.12 -0.04 1.46 1.09 1le1A6 LYS 8 HG3 -0.11 0.02 -0.27 -0.04 1.46 1.06 1le1A6 LYS 8 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1le1A6 LYS 8 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 1le1A6 LYS 8 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1le1A6 LYS 8 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1le1A6 TRP 9 H 0.10 0.13 0.17 -0.55 7.97 7.82 1le1A6 TRP 9 HA 0.23 0.21 0.82 -0.75 4.62 5.12 1le1A6 TRP 9 HB2 -0.26 -0.02 0.09 -0.04 3.23 3.00 1le1A6 TRP 9 HB3 0.04 0.00 -0.04 -0.04 3.23 3.19 1le1A6 TRP 9 HD1 -0.05 0.00 0.02 -0.04 7.22 7.15 1le1A6 TRP 9 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.13 1le1A6 TRP 9 HE3 0.35 0.05 -0.53 -0.04 7.59 7.42 1le1A6 TRP 9 HZ2 -0.06 0.00 -0.05 -0.04 7.44 7.29 1le1A6 TRP 9 HZ3 0.21 0.02 -0.19 -0.04 7.13 7.13 1le1A6 TRP 9 HH2 0.03 0.01 -0.05 -0.04 7.19 7.13 1le1A6 THR 10 H 0.69 0.78 0.41 -0.55 8.28 9.61 1le1A6 THR 10 HA 0.49 0.08 0.75 -0.75 4.39 4.96 1le1A6 THR 10 HB 0.21 0.00 0.02 -0.04 4.32 4.52 1le1A6 THR 10 HG23 0.13 0.01 -0.17 -0.04 1.22 1.15 1le1A6 TRP 11 H 0.23 0.15 0.10 -0.55 7.97 7.89 1le1A6 TRP 11 HA -0.34 0.22 0.64 -0.75 4.62 4.38 1le1A6 TRP 11 HB2 -1.31 -0.05 0.04 -0.04 3.23 1.86 1le1A6 TRP 11 HB3 -0.40 -0.02 0.16 -0.04 3.23 2.93 1le1A6 TRP 11 HD1 -0.20 -0.03 -0.12 -0.04 7.22 6.83 1le1A6 TRP 11 HE1 -0.16 -0.04 -0.05 -0.04 10.20 9.91 1le1A6 TRP 11 HE3 -2.27 -0.06 -0.15 -0.04 7.59 5.06 1le1A6 TRP 11 HZ2 -0.15 -0.03 -0.02 -0.04 7.44 7.21 1le1A6 TRP 11 HZ3 -0.35 -0.05 -0.02 -0.04 7.13 6.66 1le1A6 TRP 11 HH2 -0.12 -0.03 -0.01 -0.04 7.19 6.99 1le1A6 LYS 12 H -0.21 0.77 0.26 -0.55 8.42 8.70 1le1A6 LYS 12 HA -0.04 0.11 0.52 -0.75 4.32 4.16 1le1A6 LYS 12 HB2 0.05 -0.03 -0.33 -0.04 1.87 1.52 1le1A6 LYS 12 HB3 0.01 0.01 -0.00 -0.04 1.79 1.76 1le1A6 LYS 12 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 1le1A6 LYS 12 HG3 0.02 0.02 -0.01 -0.04 1.46 1.44 1le1A6 LYS 12 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1le1A6 LYS 12 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.58 1le1A6 LYS 12 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1le1A6 LYS 12 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95