============================================================================= 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 0.924 5.297 3.232 -99.200 -91.000 TRP6 2 1.020 2.535 4.123 1.896 -99.200 -91.000 TRP 4 1.040 -4.481 -5.166 2.227 -99.200 -91.000 TRP6 4 1.020 -2.622 -5.877 3.568 -99.200 -91.000 TRP 9 1.040 -0.522 -0.729 4.734 -99.200 -91.000 TRP6 9 1.020 -2.858 -0.236 5.006 -99.200 -91.000 TRP 11 1.040 1.247 8.672 -1.674 -99.200 -91.000 TRP6 11 1.020 0.749 9.394 0.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A2 SER 1 HA -0.31 -0.05 0.22 -0.75 4.49 3.60 1le1A2 SER 1 HB2 -0.40 0.00 0.05 -0.04 3.95 3.56 1le1A2 SER 1 HB3 -0.64 -0.02 0.11 -0.04 3.93 3.33 1le1A2 TRP 2 H 0.15 0.12 0.11 -0.55 7.97 7.80 1le1A2 TRP 2 HA 0.18 0.17 0.86 -0.75 4.62 5.08 1le1A2 TRP 2 HB2 -0.14 -0.02 0.08 -0.04 3.23 3.10 1le1A2 TRP 2 HB3 0.06 -0.01 -0.09 -0.04 3.23 3.15 1le1A2 TRP 2 HD1 0.17 0.00 -0.01 -0.04 7.22 7.34 1le1A2 TRP 2 HE1 0.07 0.00 -0.04 -0.04 10.20 10.20 1le1A2 TRP 2 HE3 0.37 -0.00 -0.57 -0.04 7.59 7.34 1le1A2 TRP 2 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.30 1le1A2 TRP 2 HZ3 0.22 0.16 -0.18 -0.04 7.13 7.29 1le1A2 TRP 2 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 1le1A2 THR 3 H 0.54 0.75 0.36 -0.55 8.28 9.38 1le1A2 THR 3 HA 0.61 0.11 0.65 -0.75 4.39 5.01 1le1A2 THR 3 HB 0.18 0.03 -0.09 -0.04 4.32 4.39 1le1A2 THR 3 HG23 0.15 0.03 -0.08 -0.04 1.22 1.28 1le1A2 TRP 4 H 0.40 0.14 0.15 -0.55 7.97 8.11 1le1A2 TRP 4 HA -0.31 0.19 0.81 -0.75 4.62 4.56 1le1A2 TRP 4 HB2 -1.24 0.02 0.03 -0.04 3.23 1.99 1le1A2 TRP 4 HB3 -0.27 -0.01 0.13 -0.04 3.23 3.04 1le1A2 TRP 4 HD1 -0.16 0.01 -0.14 -0.04 7.22 6.89 1le1A2 TRP 4 HE1 -0.14 0.01 -0.04 -0.04 10.20 9.99 1le1A2 TRP 4 HE3 -1.77 0.02 -0.23 -0.04 7.59 5.57 1le1A2 TRP 4 HZ2 -0.15 0.05 -0.02 -0.04 7.44 7.28 1le1A2 TRP 4 HZ3 -0.39 0.07 -0.23 -0.04 7.13 6.54 1le1A2 TRP 4 HH2 -0.16 0.08 -0.04 -0.04 7.19 7.04 1le1A2 GLU 5 H -0.84 0.87 0.25 -0.55 8.60 8.33 1le1A2 GLU 5 HA -0.29 0.13 0.87 -0.75 4.29 4.25 1le1A2 GLU 5 HB2 -0.06 0.05 -0.32 -0.04 2.09 1.72 1le1A2 GLU 5 HB3 -0.17 0.01 -0.09 -0.04 1.99 1.70 1le1A2 GLU 5 HG2 -0.16 0.01 -0.13 -0.04 2.34 2.01 1le1A2 GLU 5 HG3 -0.09 0.01 -0.05 -0.04 2.34 2.17 1le1A2 ASN 6 H -0.48 0.18 0.07 -0.55 8.53 7.75 1le1A2 ASN 6 HA -0.27 0.02 0.34 -0.75 4.76 4.10 1le1A2 ASN 6 HB2 -0.20 0.05 -0.04 -0.04 2.88 2.65 1le1A2 ASN 6 HB3 -0.13 0.03 0.13 -0.04 2.79 2.78 1le1A2 ASN 6 HD21 -0.09 0.02 -0.03 -0.04 7.03 6.89 1le1A2 ASN 6 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 1le1A2 GLY 7 H -1.87 0.05 -0.10 -0.55 8.43 5.97 1le1A2 GLY 7 HA2 -0.31 -0.03 0.32 -0.51 4.01 3.48 1le1A2 GLY 7 HA3 -0.29 0.17 0.73 -0.51 4.01 4.10 1le1A2 LYS 8 H -0.93 0.58 -0.15 -0.55 8.42 7.36 1le1A2 LYS 8 HA -0.23 0.15 0.76 -0.75 4.32 4.24 1le1A2 LYS 8 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.92 1le1A2 LYS 8 HB3 -0.16 0.02 -0.13 -0.04 1.79 1.48 1le1A2 LYS 8 HG2 -0.18 -0.00 -0.19 -0.04 1.46 1.05 1le1A2 LYS 8 HG3 0.02 0.08 -0.12 -0.04 1.46 1.40 1le1A2 LYS 8 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.50 1le1A2 LYS 8 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1le1A2 LYS 8 HE2 -0.20 0.08 -0.08 -0.04 2.99 2.74 1le1A2 LYS 8 HE3 -0.10 -0.07 -0.06 -0.04 2.99 2.72 1le1A2 TRP 9 H 0.18 0.21 0.17 -0.55 7.97 7.98 1le1A2 TRP 9 HA 0.18 0.22 0.94 -0.75 4.62 5.20 1le1A2 TRP 9 HB2 -0.29 -0.02 0.05 -0.04 3.23 2.93 1le1A2 TRP 9 HB3 0.25 0.02 -0.07 -0.04 3.23 3.40 1le1A2 TRP 9 HD1 -0.06 0.01 -0.05 -0.04 7.22 7.07 1le1A2 TRP 9 HE1 0.09 0.01 -0.08 -0.04 10.20 10.18 1le1A2 TRP 9 HE3 0.33 0.02 -0.62 -0.04 7.59 7.28 1le1A2 TRP 9 HZ2 -0.03 0.01 -0.06 -0.04 7.44 7.31 1le1A2 TRP 9 HZ3 0.19 0.02 -0.11 -0.04 7.13 7.19 1le1A2 TRP 9 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 1le1A2 THR 10 H 0.55 0.77 0.30 -0.55 8.28 9.35 1le1A2 THR 10 HA 0.53 0.09 0.74 -0.75 4.39 5.00 1le1A2 THR 10 HB 0.17 0.00 -0.09 -0.04 4.32 4.36 1le1A2 THR 10 HG23 0.14 0.02 -0.13 -0.04 1.22 1.21 1le1A2 TRP 11 H 0.16 0.15 0.10 -0.55 7.97 7.83 1le1A2 TRP 11 HA -0.49 0.20 0.68 -0.75 4.62 4.26 1le1A2 TRP 11 HB2 -1.39 -0.02 0.08 -0.04 3.23 1.85 1le1A2 TRP 11 HB3 -0.42 -0.03 0.19 -0.04 3.23 2.93 1le1A2 TRP 11 HD1 -0.21 -0.04 -0.04 -0.04 7.22 6.88 1le1A2 TRP 11 HE1 -0.16 -0.03 -0.05 -0.04 10.20 9.92 1le1A2 TRP 11 HE3 -2.16 -0.09 -0.21 -0.04 7.59 5.09 1le1A2 TRP 11 HZ2 -0.13 -0.06 -0.03 -0.04 7.44 7.18 1le1A2 TRP 11 HZ3 -0.28 -0.10 -0.07 -0.04 7.13 6.64 1le1A2 TRP 11 HH2 -0.10 -0.06 -0.02 -0.04 7.19 6.96 1le1A2 LYS 12 H -0.37 0.78 0.30 -0.55 8.42 8.58 1le1A2 LYS 12 HA -0.13 0.13 0.54 -0.75 4.32 4.10 1le1A2 LYS 12 HB2 -0.02 -0.01 -0.08 -0.04 1.87 1.73 1le1A2 LYS 12 HB3 -0.11 0.01 0.01 -0.04 1.79 1.67 1le1A2 LYS 12 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 1le1A2 LYS 12 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.35 1le1A2 LYS 12 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1le1A2 LYS 12 HD3 -0.07 0.00 0.00 -0.04 1.68 1.57 1le1A2 LYS 12 HE2 -0.10 0.04 0.03 -0.04 2.99 2.91 1le1A2 LYS 12 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91