============================================================================= 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 1.028 5.399 3.163 -99.200 -91.000 TRP6 2 1.020 2.537 4.142 1.785 -99.200 -91.000 TRP 4 1.040 -4.418 -5.159 2.694 -99.200 -91.000 TRP6 4 1.020 -2.418 -5.645 3.930 -99.200 -91.000 TRP 9 1.040 -0.551 -0.805 5.233 -99.200 -91.000 TRP6 9 1.020 -2.790 0.053 5.369 -99.200 -91.000 TRP 11 1.040 1.137 8.444 -2.037 -99.200 -91.000 TRP6 11 1.020 0.974 9.355 0.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A7 SER 1 HA -0.46 -0.01 0.13 -0.75 4.49 3.40 1le1A7 SER 1 HB2 -0.72 0.03 0.06 -0.04 3.95 3.28 1le1A7 SER 1 HB3 -2.71 -0.00 0.02 -0.04 3.93 1.20 1le1A7 TRP 2 H 0.07 0.28 0.12 -0.55 7.97 7.90 1le1A7 TRP 2 HA 0.07 0.18 0.94 -0.75 4.62 5.05 1le1A7 TRP 2 HB2 -0.13 0.00 0.09 -0.04 3.23 3.15 1le1A7 TRP 2 HB3 0.07 -0.02 -0.09 -0.04 3.23 3.14 1le1A7 TRP 2 HD1 0.12 0.03 -0.05 -0.04 7.22 7.27 1le1A7 TRP 2 HE1 0.22 -0.00 -0.06 -0.04 10.20 10.33 1le1A7 TRP 2 HE3 0.35 0.02 -0.48 -0.04 7.59 7.43 1le1A7 TRP 2 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.39 1le1A7 TRP 2 HZ3 0.23 0.14 -0.18 -0.04 7.13 7.27 1le1A7 TRP 2 HH2 0.10 0.01 -0.02 -0.04 7.19 7.24 1le1A7 THR 3 H 0.48 0.72 0.33 -0.55 8.28 9.27 1le1A7 THR 3 HA 0.47 0.12 0.80 -0.75 4.39 5.02 1le1A7 THR 3 HB 0.13 -0.00 -0.06 -0.04 4.32 4.35 1le1A7 THR 3 HG23 0.12 0.02 -0.16 -0.04 1.22 1.16 1le1A7 TRP 4 H 0.27 0.16 0.15 -0.55 7.97 8.00 1le1A7 TRP 4 HA -0.32 0.20 0.81 -0.75 4.62 4.56 1le1A7 TRP 4 HB2 -1.12 0.02 0.02 -0.04 3.23 2.10 1le1A7 TRP 4 HB3 -0.32 -0.00 0.12 -0.04 3.23 2.99 1le1A7 TRP 4 HD1 -0.17 0.01 -0.15 -0.04 7.22 6.86 1le1A7 TRP 4 HE1 -0.15 0.01 -0.08 -0.04 10.20 9.94 1le1A7 TRP 4 HE3 -1.78 0.00 -0.23 -0.04 7.59 5.54 1le1A7 TRP 4 HZ2 -0.14 0.02 -0.04 -0.04 7.44 7.24 1le1A7 TRP 4 HZ3 -0.39 0.00 -0.14 -0.04 7.13 6.57 1le1A7 TRP 4 HH2 -0.14 0.08 -0.07 -0.04 7.19 7.02 1le1A7 GLU 5 H -0.57 0.86 0.27 -0.55 8.60 8.61 1le1A7 GLU 5 HA -0.19 0.10 0.81 -0.75 4.29 4.26 1le1A7 GLU 5 HB2 -0.03 0.02 -0.26 -0.04 2.09 1.77 1le1A7 GLU 5 HB3 -0.12 0.09 0.04 -0.04 1.99 1.96 1le1A7 GLU 5 HG2 -0.11 -0.01 -0.19 -0.04 2.34 1.99 1le1A7 GLU 5 HG3 -0.06 -0.00 -0.00 -0.04 2.34 2.24 1le1A7 ASN 6 H -0.22 0.18 0.11 -0.55 8.53 8.05 1le1A7 ASN 6 HA -0.17 0.04 0.32 -0.75 4.76 4.20 1le1A7 ASN 6 HB2 -0.13 -0.03 -0.09 -0.04 2.88 2.59 1le1A7 ASN 6 HB3 -0.17 0.11 -0.06 -0.04 2.79 2.63 1le1A7 ASN 6 HD21 -0.12 0.03 0.21 -0.04 7.03 7.12 1le1A7 ASN 6 HD22 -0.06 -0.00 0.04 -0.04 7.74 7.68 1le1A7 GLY 7 H -0.91 0.02 -0.31 -0.55 8.43 6.68 1le1A7 GLY 7 HA2 -0.37 -0.03 0.28 -0.51 4.01 3.38 1le1A7 GLY 7 HA3 -0.31 0.17 0.75 -0.51 4.01 4.12 1le1A7 LYS 8 H -1.11 0.55 -0.11 -0.55 8.42 7.20 1le1A7 LYS 8 HA -0.43 0.13 0.89 -0.75 4.32 4.15 1le1A7 LYS 8 HB2 -0.27 0.02 -0.29 -0.04 1.87 1.28 1le1A7 LYS 8 HB3 -0.21 0.03 -0.05 -0.04 1.79 1.52 1le1A7 LYS 8 HG2 0.02 0.09 0.01 -0.04 1.46 1.54 1le1A7 LYS 8 HG3 -0.07 -0.00 0.03 -0.04 1.46 1.38 1le1A7 LYS 8 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1le1A7 LYS 8 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 1le1A7 LYS 8 HE2 0.08 0.00 -0.01 -0.04 2.99 3.02 1le1A7 LYS 8 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 1le1A7 TRP 9 H 0.15 0.14 0.15 -0.55 7.97 7.87 1le1A7 TRP 9 HA 0.23 0.23 0.84 -0.75 4.62 5.17 1le1A7 TRP 9 HB2 -0.17 -0.02 0.07 -0.04 3.23 3.07 1le1A7 TRP 9 HB3 0.09 0.02 -0.07 -0.04 3.23 3.22 1le1A7 TRP 9 HD1 0.07 0.01 0.02 -0.04 7.22 7.27 1le1A7 TRP 9 HE1 0.08 0.01 -0.04 -0.04 10.20 10.20 1le1A7 TRP 9 HE3 0.33 0.05 -0.57 -0.04 7.59 7.36 1le1A7 TRP 9 HZ2 -0.05 -0.00 -0.05 -0.04 7.44 7.30 1le1A7 TRP 9 HZ3 0.19 0.08 -0.15 -0.04 7.13 7.20 1le1A7 TRP 9 HH2 0.03 0.01 -0.04 -0.04 7.19 7.14 1le1A7 THR 10 H 0.67 0.76 0.36 -0.55 8.28 9.52 1le1A7 THR 10 HA 0.52 0.08 0.75 -0.75 4.39 4.99 1le1A7 THR 10 HB 0.18 -0.02 -0.00 -0.04 4.32 4.44 1le1A7 THR 10 HG23 0.12 0.02 -0.08 -0.04 1.22 1.23 1le1A7 TRP 11 H 0.12 0.14 0.15 -0.55 7.97 7.84 1le1A7 TRP 11 HA -0.61 0.21 0.81 -0.75 4.62 4.27 1le1A7 TRP 11 HB2 -1.34 -0.02 0.11 -0.04 3.23 1.94 1le1A7 TRP 11 HB3 -0.41 -0.02 0.14 -0.04 3.23 2.90 1le1A7 TRP 11 HD1 -0.20 -0.02 -0.17 -0.04 7.22 6.78 1le1A7 TRP 11 HE1 -0.16 -0.01 -0.03 -0.04 10.20 9.96 1le1A7 TRP 11 HE3 -2.31 -0.04 -0.12 -0.04 7.59 5.08 1le1A7 TRP 11 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.25 1le1A7 TRP 11 HZ3 -0.27 -0.01 -0.08 -0.04 7.13 6.72 1le1A7 TRP 11 HH2 -0.10 -0.01 -0.02 -0.04 7.19 7.03 1le1A7 LYS 12 H -0.63 0.60 0.24 -0.55 8.42 8.07 1le1A7 LYS 12 HA -0.09 0.17 0.52 -0.75 4.32 4.17 1le1A7 LYS 12 HB2 -0.09 -0.02 -0.00 -0.04 1.87 1.72 1le1A7 LYS 12 HB3 -0.05 0.01 -0.16 -0.04 1.79 1.55 1le1A7 LYS 12 HG2 -0.06 -0.04 -0.12 -0.04 1.46 1.19 1le1A7 LYS 12 HG3 -0.21 0.13 -0.15 -0.04 1.46 1.19 1le1A7 LYS 12 HD2 -0.22 -0.01 -0.10 -0.04 1.69 1.32 1le1A7 LYS 12 HD3 -0.42 0.03 0.03 -0.04 1.68 1.28 1le1A7 LYS 12 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1le1A7 LYS 12 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81