============================================================================= 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 0.938 5.437 3.201 -99.200 -91.000 TRP6 2 1.020 2.548 4.312 1.820 -99.200 -91.000 TRP 4 1.040 -4.463 -5.081 2.404 -99.200 -91.000 TRP6 4 1.020 -2.546 -5.733 3.694 -99.200 -91.000 TRP 9 1.040 -0.490 -0.886 4.798 -99.200 -91.000 TRP6 9 1.020 -2.708 -0.014 5.097 -99.200 -91.000 TRP 11 1.040 0.907 8.821 -1.775 -99.200 -91.000 TRP6 11 1.020 0.690 9.577 0.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A5 SER 1 HA -0.51 -0.06 0.20 -0.75 4.49 3.36 1le1A5 SER 1 HB2 -0.35 0.01 -0.02 -0.04 3.95 3.55 1le1A5 SER 1 HB3 -0.16 -0.00 0.07 -0.04 3.93 3.80 1le1A5 TRP 2 H 0.10 0.10 0.12 -0.55 7.97 7.76 1le1A5 TRP 2 HA 0.09 0.23 0.92 -0.75 4.62 5.10 1le1A5 TRP 2 HB2 -0.18 -0.03 0.04 -0.04 3.23 3.02 1le1A5 TRP 2 HB3 0.04 -0.00 -0.08 -0.04 3.23 3.15 1le1A5 TRP 2 HD1 0.11 -0.01 -0.03 -0.04 7.22 7.25 1le1A5 TRP 2 HE1 0.16 0.00 -0.06 -0.04 10.20 10.26 1le1A5 TRP 2 HE3 0.31 0.02 -0.45 -0.04 7.59 7.42 1le1A5 TRP 2 HZ2 -0.04 0.00 -0.04 -0.04 7.44 7.32 1le1A5 TRP 2 HZ3 0.19 0.10 -0.19 -0.04 7.13 7.20 1le1A5 TRP 2 HH2 0.05 0.01 -0.03 -0.04 7.19 7.17 1le1A5 THR 3 H 0.58 0.74 0.36 -0.55 8.28 9.42 1le1A5 THR 3 HA 0.53 0.09 0.74 -0.75 4.39 5.00 1le1A5 THR 3 HB 0.20 0.00 0.05 -0.04 4.32 4.53 1le1A5 THR 3 HG23 0.10 0.00 -0.20 -0.04 1.22 1.08 1le1A5 TRP 4 H 0.32 0.15 0.17 -0.55 7.97 8.06 1le1A5 TRP 4 HA -0.31 0.20 0.83 -0.75 4.62 4.58 1le1A5 TRP 4 HB2 -1.23 0.01 0.05 -0.04 3.23 2.02 1le1A5 TRP 4 HB3 -0.32 -0.02 0.13 -0.04 3.23 2.98 1le1A5 TRP 4 HD1 -0.18 -0.01 -0.18 -0.04 7.22 6.82 1le1A5 TRP 4 HE1 -0.15 -0.01 -0.06 -0.04 10.20 9.94 1le1A5 TRP 4 HE3 -1.79 -0.00 -0.22 -0.04 7.59 5.53 1le1A5 TRP 4 HZ2 -0.14 0.01 -0.03 -0.04 7.44 7.24 1le1A5 TRP 4 HZ3 -0.35 0.03 -0.23 -0.04 7.13 6.53 1le1A5 TRP 4 HH2 -0.14 0.08 -0.08 -0.04 7.19 7.01 1le1A5 GLU 5 H -0.79 0.85 0.27 -0.55 8.60 8.39 1le1A5 GLU 5 HA -0.26 0.11 0.86 -0.75 4.29 4.25 1le1A5 GLU 5 HB2 -0.05 0.05 -0.36 -0.04 2.09 1.69 1le1A5 GLU 5 HB3 -0.15 0.00 -0.07 -0.04 1.99 1.73 1le1A5 GLU 5 HG2 -0.13 -0.02 -0.12 -0.04 2.34 2.03 1le1A5 GLU 5 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.24 1le1A5 ASN 6 H -0.32 0.18 0.11 -0.55 8.53 7.96 1le1A5 ASN 6 HA -0.20 0.04 0.33 -0.75 4.76 4.18 1le1A5 ASN 6 HB2 -0.19 0.05 -0.32 -0.04 2.88 2.38 1le1A5 ASN 6 HB3 -0.14 0.04 0.14 -0.04 2.79 2.80 1le1A5 ASN 6 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.90 1le1A5 ASN 6 HD22 -0.05 0.02 0.00 -0.04 7.74 7.67 1le1A5 GLY 7 H -1.16 0.06 -0.17 -0.55 8.43 6.61 1le1A5 GLY 7 HA2 -0.31 -0.02 0.30 -0.51 4.01 3.47 1le1A5 GLY 7 HA3 -0.26 0.15 0.69 -0.51 4.01 4.08 1le1A5 LYS 8 H -1.06 0.46 -0.16 -0.55 8.42 7.10 1le1A5 LYS 8 HA -0.26 0.13 0.74 -0.75 4.32 4.18 1le1A5 LYS 8 HB2 -0.24 0.10 -0.04 -0.04 1.87 1.65 1le1A5 LYS 8 HB3 -0.06 0.02 0.10 -0.04 1.79 1.81 1le1A5 LYS 8 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.43 1le1A5 LYS 8 HG3 -0.15 0.07 -0.38 -0.04 1.46 0.96 1le1A5 LYS 8 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.53 1le1A5 LYS 8 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1le1A5 LYS 8 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1le1A5 LYS 8 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1le1A5 TRP 9 H 0.19 0.23 0.21 -0.55 7.97 8.05 1le1A5 TRP 9 HA 0.17 0.21 0.97 -0.75 4.62 5.21 1le1A5 TRP 9 HB2 -0.12 -0.02 0.05 -0.04 3.23 3.09 1le1A5 TRP 9 HB3 0.19 0.03 -0.05 -0.04 3.23 3.36 1le1A5 TRP 9 HD1 0.05 0.00 -0.07 -0.04 7.22 7.16 1le1A5 TRP 9 HE1 0.10 0.01 -0.08 -0.04 10.20 10.18 1le1A5 TRP 9 HE3 0.33 0.05 -0.56 -0.04 7.59 7.36 1le1A5 TRP 9 HZ2 -0.03 0.00 -0.06 -0.04 7.44 7.31 1le1A5 TRP 9 HZ3 0.19 0.05 -0.16 -0.04 7.13 7.17 1le1A5 TRP 9 HH2 0.03 0.01 -0.05 -0.04 7.19 7.14 1le1A5 THR 10 H 0.63 0.81 0.37 -0.55 8.28 9.53 1le1A5 THR 10 HA 0.55 0.08 0.74 -0.75 4.39 5.00 1le1A5 THR 10 HB 0.19 0.02 -0.13 -0.04 4.32 4.36 1le1A5 THR 10 HG23 0.14 -0.01 -0.12 -0.04 1.22 1.19 1le1A5 TRP 11 H 0.15 0.11 0.17 -0.55 7.97 7.85 1le1A5 TRP 11 HA -0.48 0.24 0.79 -0.75 4.62 4.41 1le1A5 TRP 11 HB2 -1.32 -0.04 0.08 -0.04 3.23 1.91 1le1A5 TRP 11 HB3 -0.41 -0.05 0.09 -0.04 3.23 2.82 1le1A5 TRP 11 HD1 -0.20 -0.08 -0.15 -0.04 7.22 6.75 1le1A5 TRP 11 HE1 -0.16 -0.04 -0.01 -0.04 10.20 9.95 1le1A5 TRP 11 HE3 -2.23 -0.10 -0.19 -0.04 7.59 5.03 1le1A5 TRP 11 HZ2 -0.13 -0.06 0.01 -0.04 7.44 7.22 1le1A5 TRP 11 HZ3 -0.29 -0.09 -0.07 -0.04 7.13 6.64 1le1A5 TRP 11 HH2 -0.10 -0.07 -0.00 -0.04 7.19 6.98 1le1A5 LYS 12 H -1.05 0.75 0.23 -0.55 8.42 7.79 1le1A5 LYS 12 HA -0.14 0.15 0.57 -0.75 4.32 4.15 1le1A5 LYS 12 HB2 -0.12 -0.01 -0.26 -0.04 1.87 1.43 1le1A5 LYS 12 HB3 -0.34 0.10 -0.03 -0.04 1.79 1.48 1le1A5 LYS 12 HG2 -0.13 -0.01 0.01 -0.04 1.46 1.28 1le1A5 LYS 12 HG3 -0.07 -0.02 -0.05 -0.04 1.46 1.29 1le1A5 LYS 12 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.50 1le1A5 LYS 12 HD3 -0.14 0.02 -0.05 -0.04 1.68 1.48 1le1A5 LYS 12 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.87 1le1A5 LYS 12 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87