============================================================================= 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 0.880 5.240 3.413 -99.200 -91.000 TRP6 2 1.020 2.557 4.038 2.181 -99.200 -91.000 TRP 4 1.040 -4.524 -5.224 2.600 -99.200 -91.000 TRP6 4 1.020 -2.603 -5.673 3.969 -99.200 -91.000 TRP 9 1.040 -0.662 -0.580 4.962 -99.200 -91.000 TRP6 9 1.020 -2.968 0.078 5.015 -99.200 -91.000 TRP 11 1.040 1.502 8.530 -1.714 -99.200 -91.000 TRP6 11 1.020 1.226 9.280 0.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A10 SER 1 HA -0.65 -0.06 0.20 -0.75 4.49 3.23 1le1A10 SER 1 HB2 -0.33 -0.00 0.08 -0.04 3.95 3.66 1le1A10 SER 1 HB3 -1.40 -0.01 -0.05 -0.04 3.93 2.43 1le1A10 TRP 2 H 0.09 0.13 0.11 -0.55 7.97 7.75 1le1A10 TRP 2 HA 0.16 0.24 0.79 -0.75 4.62 5.06 1le1A10 TRP 2 HB2 -0.22 -0.01 0.11 -0.04 3.23 3.08 1le1A10 TRP 2 HB3 0.01 -0.02 -0.04 -0.04 3.23 3.15 1le1A10 TRP 2 HD1 0.09 0.01 0.02 -0.04 7.22 7.29 1le1A10 TRP 2 HE1 0.21 0.00 -0.03 -0.04 10.20 10.34 1le1A10 TRP 2 HE3 0.38 0.02 -0.51 -0.04 7.59 7.44 1le1A10 TRP 2 HZ2 -0.01 -0.00 -0.04 -0.04 7.44 7.35 1le1A10 TRP 2 HZ3 0.23 0.19 -0.20 -0.04 7.13 7.31 1le1A10 TRP 2 HH2 0.07 0.00 -0.03 -0.04 7.19 7.19 1le1A10 THR 3 H 0.57 0.67 0.40 -0.55 8.28 9.38 1le1A10 THR 3 HA 0.49 0.12 0.77 -0.75 4.39 5.02 1le1A10 THR 3 HB 0.17 0.03 -0.00 -0.04 4.32 4.48 1le1A10 THR 3 HG23 0.10 0.03 -0.16 -0.04 1.22 1.15 1le1A10 TRP 4 H 0.28 0.16 0.14 -0.55 7.97 8.00 1le1A10 TRP 4 HA -0.45 0.26 0.88 -0.75 4.62 4.55 1le1A10 TRP 4 HB2 -1.14 0.01 0.06 -0.04 3.23 2.12 1le1A10 TRP 4 HB3 -0.30 -0.01 0.16 -0.04 3.23 3.03 1le1A10 TRP 4 HD1 -0.17 -0.01 -0.11 -0.04 7.22 6.89 1le1A10 TRP 4 HE1 -0.14 -0.00 -0.07 -0.04 10.20 9.94 1le1A10 TRP 4 HE3 -1.82 -0.01 -0.19 -0.04 7.59 5.53 1le1A10 TRP 4 HZ2 -0.14 0.00 -0.04 -0.04 7.44 7.22 1le1A10 TRP 4 HZ3 -0.38 0.01 -0.18 -0.04 7.13 6.54 1le1A10 TRP 4 HH2 -0.14 0.07 -0.08 -0.04 7.19 7.00 1le1A10 GLU 5 H -0.65 0.81 0.31 -0.55 8.60 8.52 1le1A10 GLU 5 HA -0.23 0.11 0.84 -0.75 4.29 4.25 1le1A10 GLU 5 HB2 -0.05 0.04 -0.24 -0.04 2.09 1.80 1le1A10 GLU 5 HB3 -0.12 0.01 -0.04 -0.04 1.99 1.81 1le1A10 GLU 5 HG2 -0.04 0.01 -0.08 -0.04 2.34 2.18 1le1A10 GLU 5 HG3 -0.11 0.01 -0.22 -0.04 2.34 1.97 1le1A10 ASN 6 H -0.26 0.18 0.10 -0.55 8.53 8.00 1le1A10 ASN 6 HA -0.20 0.04 0.32 -0.75 4.76 4.16 1le1A10 ASN 6 HB2 -0.15 0.02 -0.15 -0.04 2.88 2.56 1le1A10 ASN 6 HB3 -0.13 0.04 0.17 -0.04 2.79 2.83 1le1A10 ASN 6 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.93 1le1A10 ASN 6 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 1le1A10 GLY 7 H -0.98 0.05 -0.23 -0.55 8.43 6.73 1le1A10 GLY 7 HA2 -0.39 -0.03 0.29 -0.51 4.01 3.38 1le1A10 GLY 7 HA3 -0.27 0.14 0.63 -0.51 4.01 4.00 1le1A10 LYS 8 H -0.90 0.55 -0.11 -0.55 8.42 7.42 1le1A10 LYS 8 HA -0.35 0.14 0.79 -0.75 4.32 4.15 1le1A10 LYS 8 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 1le1A10 LYS 8 HB3 -0.15 0.04 -0.12 -0.04 1.79 1.51 1le1A10 LYS 8 HG2 -0.24 0.15 -0.09 -0.04 1.46 1.24 1le1A10 LYS 8 HG3 -0.09 -0.04 -0.25 -0.04 1.46 1.03 1le1A10 LYS 8 HD2 -0.06 -0.00 -0.06 -0.04 1.69 1.52 1le1A10 LYS 8 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.47 1le1A10 LYS 8 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1le1A10 LYS 8 HE3 0.07 0.02 -0.06 -0.04 2.99 2.99 1le1A10 TRP 9 H 0.15 0.19 0.18 -0.55 7.97 7.93 1le1A10 TRP 9 HA 0.17 0.27 0.93 -0.75 4.62 5.24 1le1A10 TRP 9 HB2 -0.27 -0.02 0.10 -0.04 3.23 3.00 1le1A10 TRP 9 HB3 0.22 0.01 -0.02 -0.04 3.23 3.40 1le1A10 TRP 9 HD1 -0.05 0.00 -0.03 -0.04 7.22 7.11 1le1A10 TRP 9 HE1 0.10 0.01 -0.07 -0.04 10.20 10.20 1le1A10 TRP 9 HE3 0.34 0.01 -0.53 -0.04 7.59 7.36 1le1A10 TRP 9 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.34 1le1A10 TRP 9 HZ3 0.21 0.08 -0.17 -0.04 7.13 7.21 1le1A10 TRP 9 HH2 0.06 0.01 -0.04 -0.04 7.19 7.17 1le1A10 THR 10 H 0.51 0.76 0.35 -0.55 8.28 9.36 1le1A10 THR 10 HA 0.42 0.14 0.79 -0.75 4.39 4.99 1le1A10 THR 10 HB 0.15 0.02 -0.10 -0.04 4.32 4.35 1le1A10 THR 10 HG23 0.09 0.01 -0.12 -0.04 1.22 1.15 1le1A10 TRP 11 H 0.18 0.19 0.06 -0.55 7.97 7.85 1le1A10 TRP 11 HA -0.44 0.20 0.71 -0.75 4.62 4.33 1le1A10 TRP 11 HB2 -1.17 -0.01 0.01 -0.04 3.23 2.02 1le1A10 TRP 11 HB3 -0.37 -0.01 0.18 -0.04 3.23 3.00 1le1A10 TRP 11 HD1 -0.19 -0.01 -0.04 -0.04 7.22 6.94 1le1A10 TRP 11 HE1 -0.15 -0.00 -0.05 -0.04 10.20 9.96 1le1A10 TRP 11 HE3 -2.30 -0.02 -0.13 -0.04 7.59 5.10 1le1A10 TRP 11 HZ2 -0.13 0.00 -0.03 -0.04 7.44 7.24 1le1A10 TRP 11 HZ3 -0.31 -0.01 -0.04 -0.04 7.13 6.72 1le1A10 TRP 11 HH2 -0.10 0.00 -0.02 -0.04 7.19 7.03 1le1A10 LYS 12 H -0.23 0.59 0.13 -0.55 8.42 8.35 1le1A10 LYS 12 HA -0.08 0.17 0.59 -0.75 4.32 4.25 1le1A10 LYS 12 HB2 0.03 -0.07 -0.29 -0.04 1.87 1.50 1le1A10 LYS 12 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 1le1A10 LYS 12 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 1le1A10 LYS 12 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1le1A10 LYS 12 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 1le1A10 LYS 12 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1le1A10 LYS 12 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1le1A10 LYS 12 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94