============================================================================= 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 0.669 5.552 3.406 -99.200 -91.000 TRP6 2 1.020 2.505 4.438 2.329 -99.200 -91.000 TRP 4 1.040 -4.503 -5.147 2.710 -99.200 -91.000 TRP6 4 1.020 -2.505 -5.673 3.930 -99.200 -91.000 TRP 9 1.040 -0.510 -0.856 4.764 -99.200 -91.000 TRP6 9 1.020 -2.689 0.141 4.805 -99.200 -91.000 TRP 11 1.040 1.187 8.742 -1.702 -99.200 -91.000 TRP6 11 1.020 0.259 9.447 0.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A11 SER 1 HA -0.33 -0.14 0.24 -0.75 4.49 3.51 1le1A11 SER 1 HB2 -0.12 0.03 -0.04 -0.04 3.95 3.78 1le1A11 SER 1 HB3 -0.18 -0.06 0.05 -0.04 3.93 3.71 1le1A11 TRP 2 H 0.16 0.07 0.12 -0.55 7.97 7.77 1le1A11 TRP 2 HA 0.09 0.27 0.88 -0.75 4.62 5.10 1le1A11 TRP 2 HB2 -0.17 -0.04 0.10 -0.04 3.23 3.08 1le1A11 TRP 2 HB3 -0.11 -0.02 -0.03 -0.04 3.23 3.02 1le1A11 TRP 2 HD1 0.14 -0.01 0.01 -0.04 7.22 7.32 1le1A11 TRP 2 HE1 0.10 -0.00 -0.04 -0.04 10.20 10.22 1le1A11 TRP 2 HE3 0.29 0.01 -0.39 -0.04 7.59 7.46 1le1A11 TRP 2 HZ2 -0.03 -0.00 -0.04 -0.04 7.44 7.32 1le1A11 TRP 2 HZ3 0.20 0.12 -0.20 -0.04 7.13 7.21 1le1A11 TRP 2 HH2 0.06 0.00 -0.04 -0.04 7.19 7.17 1le1A11 THR 3 H 0.59 0.67 0.36 -0.55 8.28 9.35 1le1A11 THR 3 HA 0.50 0.07 0.79 -0.75 4.39 5.00 1le1A11 THR 3 HB 0.14 0.02 0.00 -0.04 4.32 4.44 1le1A11 THR 3 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.18 1le1A11 TRP 4 H 0.24 0.15 0.15 -0.55 7.97 7.96 1le1A11 TRP 4 HA -0.45 0.30 0.84 -0.75 4.62 4.56 1le1A11 TRP 4 HB2 -1.31 0.01 0.08 -0.04 3.23 1.97 1le1A11 TRP 4 HB3 -0.37 -0.02 0.17 -0.04 3.23 2.96 1le1A11 TRP 4 HD1 -0.20 -0.01 -0.08 -0.04 7.22 6.90 1le1A11 TRP 4 HE1 -0.15 -0.01 -0.06 -0.04 10.20 9.94 1le1A11 TRP 4 HE3 -1.83 0.01 -0.19 -0.04 7.59 5.54 1le1A11 TRP 4 HZ2 -0.13 -0.00 -0.03 -0.04 7.44 7.23 1le1A11 TRP 4 HZ3 -0.29 0.03 -0.24 -0.04 7.13 6.58 1le1A11 TRP 4 HH2 -0.11 0.08 -0.08 -0.04 7.19 7.04 1le1A11 GLU 5 H -0.60 0.71 0.21 -0.55 8.60 8.38 1le1A11 GLU 5 HA -0.31 0.13 0.89 -0.75 4.29 4.25 1le1A11 GLU 5 HB2 -0.12 0.01 -0.07 -0.04 2.09 1.87 1le1A11 GLU 5 HB3 -0.15 0.01 -0.09 -0.04 1.99 1.71 1le1A11 GLU 5 HG2 -0.07 0.01 -0.05 -0.04 2.34 2.19 1le1A11 GLU 5 HG3 -0.03 0.02 -0.52 -0.04 2.34 1.77 1le1A11 ASN 6 H -0.36 0.19 0.10 -0.55 8.53 7.91 1le1A11 ASN 6 HA -0.27 0.04 0.33 -0.75 4.76 4.10 1le1A11 ASN 6 HB2 -0.19 0.04 -0.17 -0.04 2.88 2.53 1le1A11 ASN 6 HB3 -0.15 0.04 0.14 -0.04 2.79 2.78 1le1A11 ASN 6 HD21 -0.08 0.02 0.00 -0.04 7.03 6.94 1le1A11 ASN 6 HD22 -0.06 0.01 0.01 -0.04 7.74 7.66 1le1A11 GLY 7 H -1.08 0.06 -0.15 -0.55 8.43 6.71 1le1A11 GLY 7 HA2 -0.41 -0.02 0.30 -0.51 4.01 3.38 1le1A11 GLY 7 HA3 -0.27 0.13 0.62 -0.51 4.01 3.98 1le1A11 LYS 8 H -0.98 0.49 -0.23 -0.55 8.42 7.15 1le1A11 LYS 8 HA -0.14 0.14 0.78 -0.75 4.32 4.35 1le1A11 LYS 8 HB2 -0.14 0.04 -0.08 -0.04 1.87 1.65 1le1A11 LYS 8 HB3 0.00 -0.04 0.11 -0.04 1.79 1.81 1le1A11 LYS 8 HG2 -0.11 0.02 -0.25 -0.04 1.46 1.07 1le1A11 LYS 8 HG3 -0.24 0.17 -0.22 -0.04 1.46 1.13 1le1A11 LYS 8 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.51 1le1A11 LYS 8 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1le1A11 LYS 8 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1le1A11 LYS 8 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1le1A11 TRP 9 H 0.27 0.25 0.20 -0.55 7.97 8.14 1le1A11 TRP 9 HA 0.23 0.23 0.87 -0.75 4.62 5.19 1le1A11 TRP 9 HB2 -0.01 -0.01 0.07 -0.04 3.23 3.23 1le1A11 TRP 9 HB3 0.20 0.02 -0.07 -0.04 3.23 3.34 1le1A11 TRP 9 HD1 0.11 0.00 -0.09 -0.04 7.22 7.20 1le1A11 TRP 9 HE1 0.08 0.01 -0.09 -0.04 10.20 10.16 1le1A11 TRP 9 HE3 0.35 0.02 -0.50 -0.04 7.59 7.42 1le1A11 TRP 9 HZ2 -0.06 0.00 -0.06 -0.04 7.44 7.28 1le1A11 TRP 9 HZ3 0.21 0.13 -0.28 -0.04 7.13 7.16 1le1A11 TRP 9 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 1le1A11 THR 10 H 0.59 0.65 0.35 -0.55 8.28 9.32 1le1A11 THR 10 HA 0.49 0.14 0.72 -0.75 4.39 4.99 1le1A11 THR 10 HB 0.19 0.04 -0.08 -0.04 4.32 4.42 1le1A11 THR 10 HG23 0.11 0.01 -0.09 -0.04 1.22 1.21 1le1A11 TRP 11 H 0.13 0.16 0.11 -0.55 7.97 7.82 1le1A11 TRP 11 HA -0.46 0.23 0.72 -0.75 4.62 4.35 1le1A11 TRP 11 HB2 -1.29 -0.04 0.01 -0.04 3.23 1.87 1le1A11 TRP 11 HB3 -0.40 -0.04 0.17 -0.04 3.23 2.92 1le1A11 TRP 11 HD1 -0.20 -0.06 -0.05 -0.04 7.22 6.87 1le1A11 TRP 11 HE1 -0.15 -0.05 -0.06 -0.04 10.20 9.90 1le1A11 TRP 11 HE3 -2.25 -0.08 -0.16 -0.04 7.59 5.06 1le1A11 TRP 11 HZ2 -0.12 -0.06 -0.03 -0.04 7.44 7.19 1le1A11 TRP 11 HZ3 -0.29 -0.10 -0.06 -0.04 7.13 6.64 1le1A11 TRP 11 HH2 -0.10 -0.06 -0.02 -0.04 7.19 6.97 1le1A11 LYS 12 H -0.61 0.87 0.25 -0.55 8.42 8.37 1le1A11 LYS 12 HA -0.22 0.13 0.57 -0.75 4.32 4.04 1le1A11 LYS 12 HB2 -0.08 -0.06 -0.20 -0.04 1.87 1.49 1le1A11 LYS 12 HB3 -0.15 0.08 -0.01 -0.04 1.79 1.67 1le1A11 LYS 12 HG2 -0.12 0.01 0.01 -0.04 1.46 1.32 1le1A11 LYS 12 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.33 1le1A11 LYS 12 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1le1A11 LYS 12 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1le1A11 LYS 12 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1le1A11 LYS 12 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88