============================================================================= 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 1.004 5.152 3.289 -99.200 -91.000 TRP6 2 1.020 2.616 4.169 1.802 -99.200 -91.000 TRP 4 1.040 -4.224 -5.072 2.189 -99.200 -91.000 TRP6 4 1.020 -2.318 -5.696 3.508 -99.200 -91.000 TRP 9 1.040 -0.207 -0.813 4.404 -99.200 -91.000 TRP6 9 1.020 -2.479 -0.143 4.790 -99.200 -91.000 TRP 11 1.040 0.944 8.899 -1.284 -99.200 -91.000 TRP6 11 1.020 0.443 9.328 1.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A9 SER 1 HA -0.15 -0.14 0.26 -0.75 4.49 3.71 1le1A9 SER 1 HB2 -0.10 0.04 0.03 -0.04 3.95 3.88 1le1A9 SER 1 HB3 -0.19 -0.04 0.08 -0.04 3.93 3.74 1le1A9 TRP 2 H 0.26 0.04 0.11 -0.55 7.97 7.83 1le1A9 TRP 2 HA 0.19 0.20 0.79 -0.75 4.62 5.05 1le1A9 TRP 2 HB2 -0.25 -0.04 0.05 -0.04 3.23 2.96 1le1A9 TRP 2 HB3 0.00 -0.03 -0.02 -0.04 3.23 3.14 1le1A9 TRP 2 HD1 0.13 -0.00 0.03 -0.04 7.22 7.33 1le1A9 TRP 2 HE1 -0.07 0.00 -0.02 -0.04 10.20 10.07 1le1A9 TRP 2 HE3 0.35 0.05 -0.41 -0.04 7.59 7.53 1le1A9 TRP 2 HZ2 -0.14 -0.00 -0.04 -0.04 7.44 7.21 1le1A9 TRP 2 HZ3 0.20 0.10 -0.23 -0.04 7.13 7.16 1le1A9 TRP 2 HH2 0.01 0.00 -0.05 -0.04 7.19 7.12 1le1A9 THR 3 H 0.69 0.69 0.34 -0.55 8.28 9.46 1le1A9 THR 3 HA 0.48 0.06 0.76 -0.75 4.39 4.94 1le1A9 THR 3 HB 0.22 0.01 -0.03 -0.04 4.32 4.49 1le1A9 THR 3 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.20 1le1A9 TRP 4 H 0.47 0.14 0.13 -0.55 7.97 8.16 1le1A9 TRP 4 HA -0.28 0.19 0.78 -0.75 4.62 4.56 1le1A9 TRP 4 HB2 -1.28 0.01 0.07 -0.04 3.23 1.99 1le1A9 TRP 4 HB3 -0.29 -0.01 0.12 -0.04 3.23 3.01 1le1A9 TRP 4 HD1 -0.17 0.01 -0.15 -0.04 7.22 6.88 1le1A9 TRP 4 HE1 -0.16 0.03 -0.02 -0.04 10.20 10.01 1le1A9 TRP 4 HE3 -1.78 0.03 -0.26 -0.04 7.59 5.53 1le1A9 TRP 4 HZ2 -0.16 0.04 -0.00 -0.04 7.44 7.28 1le1A9 TRP 4 HZ3 -0.43 0.04 -0.23 -0.04 7.13 6.48 1le1A9 TRP 4 HH2 -0.17 0.08 -0.06 -0.04 7.19 7.00 1le1A9 GLU 5 H -0.67 0.83 0.17 -0.55 8.60 8.39 1le1A9 GLU 5 HA -0.19 0.11 0.80 -0.75 4.29 4.25 1le1A9 GLU 5 HB2 -0.02 0.06 -0.24 -0.04 2.09 1.85 1le1A9 GLU 5 HB3 -0.12 -0.01 -0.05 -0.04 1.99 1.76 1le1A9 GLU 5 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.20 1le1A9 GLU 5 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1le1A9 ASN 6 H -0.41 0.18 0.03 -0.55 8.53 7.78 1le1A9 ASN 6 HA -0.25 0.02 0.35 -0.75 4.76 4.12 1le1A9 ASN 6 HB2 -0.19 0.05 -0.10 -0.04 2.88 2.59 1le1A9 ASN 6 HB3 -0.13 0.04 0.09 -0.04 2.79 2.75 1le1A9 ASN 6 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.93 1le1A9 ASN 6 HD22 -0.03 0.02 0.01 -0.04 7.74 7.69 1le1A9 GLY 7 H -1.70 0.07 -0.01 -0.55 8.43 6.24 1le1A9 GLY 7 HA2 -0.42 -0.02 0.34 -0.51 4.01 3.40 1le1A9 GLY 7 HA3 -0.37 0.16 0.71 -0.51 4.01 4.00 1le1A9 LYS 8 H -1.18 0.43 -0.26 -0.55 8.42 6.85 1le1A9 LYS 8 HA -0.27 0.14 0.75 -0.75 4.32 4.18 1le1A9 LYS 8 HB2 -0.24 0.03 -0.13 -0.04 1.87 1.48 1le1A9 LYS 8 HB3 -0.17 0.06 -0.04 -0.04 1.79 1.60 1le1A9 LYS 8 HG2 0.03 0.07 0.07 -0.04 1.46 1.59 1le1A9 LYS 8 HG3 0.03 -0.09 0.19 -0.04 1.46 1.54 1le1A9 LYS 8 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1le1A9 LYS 8 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1le1A9 LYS 8 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 1le1A9 LYS 8 HE3 -0.02 0.01 0.08 -0.04 2.99 3.03 1le1A9 TRP 9 H 0.20 0.23 0.19 -0.55 7.97 8.04 1le1A9 TRP 9 HA 0.23 0.18 0.89 -0.75 4.62 5.16 1le1A9 TRP 9 HB2 -0.18 -0.01 0.03 -0.04 3.23 3.03 1le1A9 TRP 9 HB3 0.25 0.03 -0.07 -0.04 3.23 3.39 1le1A9 TRP 9 HD1 -0.02 0.01 -0.07 -0.04 7.22 7.09 1le1A9 TRP 9 HE1 0.06 0.02 -0.08 -0.04 10.20 10.15 1le1A9 TRP 9 HE3 0.37 -0.01 -0.55 -0.04 7.59 7.36 1le1A9 TRP 9 HZ2 -0.07 0.01 -0.06 -0.04 7.44 7.28 1le1A9 TRP 9 HZ3 0.19 0.03 -0.15 -0.04 7.13 7.16 1le1A9 TRP 9 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.10 1le1A9 THR 10 H 0.66 0.72 0.36 -0.55 8.28 9.47 1le1A9 THR 10 HA 0.54 0.12 0.70 -0.75 4.39 4.99 1le1A9 THR 10 HB 0.20 0.01 -0.06 -0.04 4.32 4.44 1le1A9 THR 10 HG23 0.17 0.05 -0.10 -0.04 1.22 1.30 1le1A9 TRP 11 H 0.20 0.15 0.16 -0.55 7.97 7.93 1le1A9 TRP 11 HA -0.40 0.14 0.78 -0.75 4.62 4.39 1le1A9 TRP 11 HB2 -1.21 -0.04 -0.02 -0.04 3.23 1.93 1le1A9 TRP 11 HB3 -0.37 -0.03 0.07 -0.04 3.23 2.85 1le1A9 TRP 11 HD1 -0.21 -0.07 -0.18 -0.04 7.22 6.72 1le1A9 TRP 11 HE1 -0.17 -0.06 -0.06 -0.04 10.20 9.87 1le1A9 TRP 11 HE3 -2.15 -0.10 -0.11 -0.04 7.59 5.19 1le1A9 TRP 11 HZ2 -0.15 -0.07 -0.02 -0.04 7.44 7.16 1le1A9 TRP 11 HZ3 -0.32 -0.13 -0.01 -0.04 7.13 6.62 1le1A9 TRP 11 HH2 -0.12 -0.06 -0.01 -0.04 7.19 6.96 1le1A9 LYS 12 H -0.99 0.54 0.03 -0.55 8.42 7.44 1le1A9 LYS 12 HA -0.30 0.11 0.48 -0.75 4.32 3.85 1le1A9 LYS 12 HB2 -0.30 0.24 0.06 -0.04 1.87 1.84 1le1A9 LYS 12 HB3 -0.25 -0.04 0.06 -0.04 1.79 1.52 1le1A9 LYS 12 HG2 -0.09 -0.03 -0.00 -0.04 1.46 1.30 1le1A9 LYS 12 HG3 -0.07 0.01 -0.35 -0.04 1.46 1.01 1le1A9 LYS 12 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1le1A9 LYS 12 HD3 -0.03 0.04 -0.10 -0.04 1.68 1.54 1le1A9 LYS 12 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.89 1le1A9 LYS 12 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86