============================================================================= 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 1.132 5.177 3.094 -99.200 -91.000 TRP6 2 1.020 2.659 3.957 1.701 -99.200 -91.000 TRP 4 1.040 -4.685 -5.012 2.661 -99.200 -91.000 TRP6 4 1.020 -2.686 -5.803 3.721 -99.200 -91.000 TRP 9 1.040 -0.003 -0.916 4.510 -99.200 -91.000 TRP6 9 1.020 -2.133 0.078 5.006 -99.200 -91.000 TRP 11 1.040 0.760 8.678 -1.805 -99.200 -91.000 TRP6 11 1.020 0.470 9.229 0.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A4 SER 1 HA -0.71 -0.03 0.21 -0.75 4.49 3.20 1le1A4 SER 1 HB2 -0.26 0.01 0.06 -0.04 3.95 3.71 1le1A4 SER 1 HB3 -0.27 -0.00 -0.07 -0.04 3.93 3.55 1le1A4 TRP 2 H 0.14 0.11 0.12 -0.55 7.97 7.79 1le1A4 TRP 2 HA 0.18 0.20 0.85 -0.75 4.62 5.10 1le1A4 TRP 2 HB2 -0.14 -0.02 0.06 -0.04 3.23 3.09 1le1A4 TRP 2 HB3 0.05 0.01 -0.09 -0.04 3.23 3.16 1le1A4 TRP 2 HD1 0.16 -0.01 -0.00 -0.04 7.22 7.33 1le1A4 TRP 2 HE1 0.05 0.01 -0.04 -0.04 10.20 10.17 1le1A4 TRP 2 HE3 0.34 0.01 -0.39 -0.04 7.59 7.51 1le1A4 TRP 2 HZ2 -0.08 0.00 -0.04 -0.04 7.44 7.28 1le1A4 TRP 2 HZ3 0.20 0.14 -0.23 -0.04 7.13 7.20 1le1A4 TRP 2 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 1le1A4 THR 3 H 0.63 0.71 0.35 -0.55 8.28 9.42 1le1A4 THR 3 HA 0.45 0.09 0.81 -0.75 4.39 4.99 1le1A4 THR 3 HB 0.16 0.02 -0.03 -0.04 4.32 4.43 1le1A4 THR 3 HG23 0.08 0.00 -0.21 -0.04 1.22 1.04 1le1A4 TRP 4 H 0.29 0.17 0.17 -0.55 7.97 8.04 1le1A4 TRP 4 HA -0.44 0.24 0.89 -0.75 4.62 4.56 1le1A4 TRP 4 HB2 -1.19 0.00 0.07 -0.04 3.23 2.07 1le1A4 TRP 4 HB3 -0.32 -0.02 0.17 -0.04 3.23 3.02 1le1A4 TRP 4 HD1 -0.17 -0.01 -0.15 -0.04 7.22 6.85 1le1A4 TRP 4 HE1 -0.14 -0.01 -0.10 -0.04 10.20 9.91 1le1A4 TRP 4 HE3 -1.68 -0.01 -0.15 -0.04 7.59 5.71 1le1A4 TRP 4 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.22 1le1A4 TRP 4 HZ3 -0.35 0.01 -0.20 -0.04 7.13 6.55 1le1A4 TRP 4 HH2 -0.14 0.09 -0.11 -0.04 7.19 6.99 1le1A4 GLU 5 H -0.77 0.78 0.34 -0.55 8.60 8.41 1le1A4 GLU 5 HA -0.31 0.15 0.88 -0.75 4.29 4.25 1le1A4 GLU 5 HB2 -0.13 -0.01 -0.04 -0.04 2.09 1.87 1le1A4 GLU 5 HB3 -0.08 0.09 -0.21 -0.04 1.99 1.75 1le1A4 GLU 5 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.15 1le1A4 GLU 5 HG3 -0.02 0.04 -0.22 -0.04 2.34 2.09 1le1A4 ASN 6 H -0.25 0.19 0.12 -0.55 8.53 8.05 1le1A4 ASN 6 HA -0.17 0.05 0.33 -0.75 4.76 4.22 1le1A4 ASN 6 HB2 -0.14 -0.03 -0.13 -0.04 2.88 2.53 1le1A4 ASN 6 HB3 -0.18 0.09 -0.15 -0.04 2.79 2.51 1le1A4 ASN 6 HD21 -0.11 0.03 0.22 -0.04 7.03 7.13 1le1A4 ASN 6 HD22 -0.06 -0.00 0.05 -0.04 7.74 7.69 1le1A4 GLY 7 H -1.00 0.05 -0.50 -0.55 8.43 6.43 1le1A4 GLY 7 HA2 -0.35 -0.03 0.28 -0.51 4.01 3.40 1le1A4 GLY 7 HA3 -0.22 0.14 0.74 -0.51 4.01 4.15 1le1A4 LYS 8 H -1.08 0.55 0.14 -0.55 8.42 7.47 1le1A4 LYS 8 HA -0.28 0.12 0.74 -0.75 4.32 4.15 1le1A4 LYS 8 HB2 -0.19 0.04 -0.29 -0.04 1.87 1.38 1le1A4 LYS 8 HB3 -0.22 0.07 -0.06 -0.04 1.79 1.53 1le1A4 LYS 8 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1le1A4 LYS 8 HG3 0.06 0.11 0.12 -0.04 1.46 1.71 1le1A4 LYS 8 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1le1A4 LYS 8 HD3 0.05 -0.01 0.05 -0.04 1.68 1.73 1le1A4 LYS 8 HE2 0.15 0.04 0.12 -0.04 2.99 3.25 1le1A4 LYS 8 HE3 0.12 -0.01 0.18 -0.04 2.99 3.24 1le1A4 TRP 9 H 0.17 0.20 0.21 -0.55 7.97 8.01 1le1A4 TRP 9 HA 0.12 0.26 1.01 -0.75 4.62 5.26 1le1A4 TRP 9 HB2 -0.16 -0.02 0.06 -0.04 3.23 3.07 1le1A4 TRP 9 HB3 0.17 0.00 -0.06 -0.04 3.23 3.30 1le1A4 TRP 9 HD1 -0.02 -0.00 -0.05 -0.04 7.22 7.11 1le1A4 TRP 9 HE1 0.10 0.01 -0.07 -0.04 10.20 10.19 1le1A4 TRP 9 HE3 0.33 0.02 -0.53 -0.04 7.59 7.37 1le1A4 TRP 9 HZ2 0.01 0.00 -0.06 -0.04 7.44 7.36 1le1A4 TRP 9 HZ3 0.22 0.08 -0.22 -0.04 7.13 7.17 1le1A4 TRP 9 HH2 0.07 0.01 -0.05 -0.04 7.19 7.18 1le1A4 THR 10 H 0.59 0.77 0.38 -0.55 8.28 9.47 1le1A4 THR 10 HA 0.53 0.11 0.71 -0.75 4.39 4.99 1le1A4 THR 10 HB 0.17 0.01 -0.15 -0.04 4.32 4.31 1le1A4 THR 10 HG23 0.12 0.02 -0.15 -0.04 1.22 1.16 1le1A4 TRP 11 H 0.14 0.14 0.17 -0.55 7.97 7.87 1le1A4 TRP 11 HA -0.40 0.20 0.76 -0.75 4.62 4.42 1le1A4 TRP 11 HB2 -1.15 -0.05 0.06 -0.04 3.23 2.06 1le1A4 TRP 11 HB3 -0.38 -0.02 0.10 -0.04 3.23 2.89 1le1A4 TRP 11 HD1 -0.20 -0.03 -0.15 -0.04 7.22 6.81 1le1A4 TRP 11 HE1 -0.15 -0.02 -0.03 -0.04 10.20 9.95 1le1A4 TRP 11 HE3 -2.08 -0.07 -0.25 -0.04 7.59 5.16 1le1A4 TRP 11 HZ2 -0.12 -0.03 -0.01 -0.04 7.44 7.24 1le1A4 TRP 11 HZ3 -0.29 -0.06 -0.07 -0.04 7.13 6.66 1le1A4 TRP 11 HH2 -0.09 -0.04 -0.01 -0.04 7.19 7.02 1le1A4 LYS 12 H -0.78 0.87 0.28 -0.55 8.42 8.24 1le1A4 LYS 12 HA -0.15 0.13 0.63 -0.75 4.32 4.17 1le1A4 LYS 12 HB2 -0.07 -0.01 -0.37 -0.04 1.87 1.38 1le1A4 LYS 12 HB3 -0.17 0.04 -0.04 -0.04 1.79 1.57 1le1A4 LYS 12 HG2 -0.08 -0.02 0.01 -0.04 1.46 1.33 1le1A4 LYS 12 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 1le1A4 LYS 12 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.53 1le1A4 LYS 12 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.55 1le1A4 LYS 12 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1le1A4 LYS 12 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90