============================================================================= 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 1.153 5.322 3.373 -99.200 -91.000 TRP6 2 1.020 2.744 4.309 1.879 -99.200 -91.000 TRP 4 1.040 -4.715 -5.039 2.255 -99.200 -91.000 TRP6 4 1.020 -2.910 -5.951 3.535 -99.200 -91.000 TRP 9 1.040 -0.349 -0.834 5.049 -99.200 -91.000 TRP6 9 1.020 -2.704 -0.363 5.041 -99.200 -91.000 TRP 11 1.040 1.074 8.307 -2.024 -99.200 -91.000 TRP6 11 1.020 0.682 9.174 0.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A17 SER 1 HA -1.42 -0.08 0.17 -0.75 4.49 2.41 1le1A17 SER 1 HB2 -0.38 -0.00 0.05 -0.04 3.95 3.58 1le1A17 SER 1 HB3 -0.22 0.02 -0.05 -0.04 3.93 3.64 1le1A17 TRP 2 H 0.02 0.05 0.07 -0.55 7.97 7.55 1le1A17 TRP 2 HA 0.26 0.32 0.64 -0.75 4.62 5.08 1le1A17 TRP 2 HB2 -0.17 -0.04 0.14 -0.04 3.23 3.12 1le1A17 TRP 2 HB3 -0.02 -0.02 -0.01 -0.04 3.23 3.14 1le1A17 TRP 2 HD1 0.12 -0.01 0.04 -0.04 7.22 7.32 1le1A17 TRP 2 HE1 0.11 -0.01 -0.02 -0.04 10.20 10.25 1le1A17 TRP 2 HE3 0.39 0.07 -0.47 -0.04 7.59 7.54 1le1A17 TRP 2 HZ2 -0.07 -0.01 -0.04 -0.04 7.44 7.28 1le1A17 TRP 2 HZ3 0.23 0.10 -0.18 -0.04 7.13 7.23 1le1A17 TRP 2 HH2 0.04 -0.01 -0.05 -0.04 7.19 7.14 1le1A17 THR 3 H 0.49 0.85 0.48 -0.55 8.28 9.56 1le1A17 THR 3 HA 0.43 0.03 0.71 -0.75 4.39 4.80 1le1A17 THR 3 HB 0.16 -0.03 0.06 -0.04 4.32 4.47 1le1A17 THR 3 HG23 0.12 -0.01 -0.04 -0.04 1.22 1.25 1le1A17 TRP 4 H 0.49 0.13 0.15 -0.55 7.97 8.19 1le1A17 TRP 4 HA -0.31 0.23 0.80 -0.75 4.62 4.59 1le1A17 TRP 4 HB2 -1.31 0.02 0.03 -0.04 3.23 1.93 1le1A17 TRP 4 HB3 -0.22 -0.02 0.12 -0.04 3.23 3.07 1le1A17 TRP 4 HD1 -0.13 0.00 -0.17 -0.04 7.22 6.88 1le1A17 TRP 4 HE1 -0.13 -0.00 -0.07 -0.04 10.20 9.96 1le1A17 TRP 4 HE3 -1.63 0.02 -0.29 -0.04 7.59 5.66 1le1A17 TRP 4 HZ2 -0.14 0.02 -0.03 -0.04 7.44 7.25 1le1A17 TRP 4 HZ3 -0.42 0.06 -0.24 -0.04 7.13 6.49 1le1A17 TRP 4 HH2 -0.16 0.07 -0.06 -0.04 7.19 6.99 1le1A17 GLU 5 H -0.74 0.83 0.27 -0.55 8.60 8.41 1le1A17 GLU 5 HA -0.28 0.10 0.88 -0.75 4.29 4.23 1le1A17 GLU 5 HB2 -0.06 0.07 -0.39 -0.04 2.09 1.66 1le1A17 GLU 5 HB3 -0.16 0.01 0.00 -0.04 1.99 1.80 1le1A17 GLU 5 HG2 -0.06 -0.00 -0.07 -0.04 2.34 2.17 1le1A17 GLU 5 HG3 -0.13 -0.02 -0.08 -0.04 2.34 2.07 1le1A17 ASN 6 H -0.38 0.17 0.11 -0.55 8.53 7.89 1le1A17 ASN 6 HA -0.27 0.01 0.35 -0.75 4.76 4.10 1le1A17 ASN 6 HB2 -0.14 0.04 0.12 -0.04 2.88 2.85 1le1A17 ASN 6 HB3 -0.13 0.01 0.10 -0.04 2.79 2.72 1le1A17 ASN 6 HD21 -0.19 0.03 0.14 -0.04 7.03 6.96 1le1A17 ASN 6 HD22 -0.13 0.00 -0.08 -0.04 7.74 7.50 1le1A17 GLY 7 H -1.21 0.05 -0.08 -0.55 8.43 6.64 1le1A17 GLY 7 HA2 -0.42 -0.02 0.32 -0.51 4.01 3.38 1le1A17 GLY 7 HA3 -0.34 0.15 0.66 -0.51 4.01 3.98 1le1A17 LYS 8 H -1.08 0.49 -0.21 -0.55 8.42 7.08 1le1A17 LYS 8 HA -0.33 0.14 0.83 -0.75 4.32 4.21 1le1A17 LYS 8 HB2 -0.22 0.02 -0.26 -0.04 1.87 1.38 1le1A17 LYS 8 HB3 -0.23 0.09 -0.06 -0.04 1.79 1.55 1le1A17 LYS 8 HG2 0.03 0.16 -0.04 -0.04 1.46 1.57 1le1A17 LYS 8 HG3 -0.01 -0.08 0.13 -0.04 1.46 1.46 1le1A17 LYS 8 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1le1A17 LYS 8 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 1le1A17 LYS 8 HE2 0.07 0.00 0.01 -0.04 2.99 3.02 1le1A17 LYS 8 HE3 0.07 0.02 0.05 -0.04 2.99 3.09 1le1A17 TRP 9 H 0.10 0.17 0.15 -0.55 7.97 7.84 1le1A17 TRP 9 HA 0.26 0.16 0.80 -0.75 4.62 5.08 1le1A17 TRP 9 HB2 -0.15 -0.02 0.10 -0.04 3.23 3.12 1le1A17 TRP 9 HB3 0.22 0.04 -0.06 -0.04 3.23 3.39 1le1A17 TRP 9 HD1 -0.02 0.00 -0.00 -0.04 7.22 7.16 1le1A17 TRP 9 HE1 0.09 0.00 -0.06 -0.04 10.20 10.19 1le1A17 TRP 9 HE3 0.37 0.03 -0.62 -0.04 7.59 7.32 1le1A17 TRP 9 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.31 1le1A17 TRP 9 HZ3 0.23 0.01 -0.08 -0.04 7.13 7.25 1le1A17 TRP 9 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.13 1le1A17 THR 10 H 0.54 0.76 0.33 -0.55 8.28 9.36 1le1A17 THR 10 HA 0.60 0.10 0.64 -0.75 4.39 4.98 1le1A17 THR 10 HB 0.18 -0.00 -0.07 -0.04 4.32 4.39 1le1A17 THR 10 HG23 0.12 0.05 -0.08 -0.04 1.22 1.26 1le1A17 TRP 11 H 0.25 0.16 0.16 -0.55 7.97 7.99 1le1A17 TRP 11 HA -0.29 0.29 0.62 -0.75 4.62 4.49 1le1A17 TRP 11 HB2 -1.20 -0.03 -0.12 -0.04 3.23 1.83 1le1A17 TRP 11 HB3 -0.34 -0.03 0.02 -0.04 3.23 2.84 1le1A17 TRP 11 HD1 -0.19 -0.07 -0.27 -0.04 7.22 6.65 1le1A17 TRP 11 HE1 -0.16 -0.05 -0.04 -0.04 10.20 9.91 1le1A17 TRP 11 HE3 -2.26 -0.04 -0.13 -0.04 7.59 5.11 1le1A17 TRP 11 HZ2 -0.15 -0.03 -0.01 -0.04 7.44 7.22 1le1A17 TRP 11 HZ3 -0.45 -0.06 0.00 -0.04 7.13 6.58 1le1A17 TRP 11 HH2 -0.14 -0.03 0.00 -0.04 7.19 6.99 1le1A17 LYS 12 H -1.02 0.50 0.04 -0.55 8.42 7.39 1le1A17 LYS 12 HA -0.07 0.12 0.30 -0.75 4.32 3.92 1le1A17 LYS 12 HB2 -0.10 -0.03 0.08 -0.04 1.87 1.78 1le1A17 LYS 12 HB3 -0.07 0.06 -0.04 -0.04 1.79 1.70 1le1A17 LYS 12 HG2 -0.16 0.05 -0.08 -0.04 1.46 1.22 1le1A17 LYS 12 HG3 -0.25 0.05 0.04 -0.04 1.46 1.27 1le1A17 LYS 12 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1le1A17 LYS 12 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1le1A17 LYS 12 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.86 1le1A17 LYS 12 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.86