============================================================================= 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 1.059 5.283 3.222 -99.200 -91.000 TRP6 2 1.020 2.572 4.187 1.713 -99.200 -91.000 TRP 4 1.040 -4.826 -5.036 2.721 -99.200 -91.000 TRP6 4 1.020 -2.843 -5.839 3.807 -99.200 -91.000 TRP 9 1.040 -0.344 -0.944 4.883 -99.200 -91.000 TRP6 9 1.020 -2.594 -0.121 5.032 -99.200 -91.000 TRP 11 1.040 0.934 8.539 -2.001 -99.200 -91.000 TRP6 11 1.020 0.774 9.335 0.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A15 SER 1 HA -1.23 -0.06 0.18 -0.75 4.49 2.62 1le1A15 SER 1 HB2 -0.28 0.04 0.04 -0.04 3.95 3.70 1le1A15 SER 1 HB3 -0.45 0.01 0.05 -0.04 3.93 3.49 1le1A15 TRP 2 H -0.12 0.08 0.09 -0.55 7.97 7.47 1le1A15 TRP 2 HA 0.14 0.24 0.86 -0.75 4.62 5.10 1le1A15 TRP 2 HB2 -0.20 -0.02 0.12 -0.04 3.23 3.09 1le1A15 TRP 2 HB3 -0.10 -0.00 -0.04 -0.04 3.23 3.05 1le1A15 TRP 2 HD1 0.08 -0.00 0.02 -0.04 7.22 7.27 1le1A15 TRP 2 HE1 0.18 0.01 -0.03 -0.04 10.20 10.32 1le1A15 TRP 2 HE3 0.34 0.03 -0.40 -0.04 7.59 7.52 1le1A15 TRP 2 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.36 1le1A15 TRP 2 HZ3 0.23 0.08 -0.27 -0.04 7.13 7.13 1le1A15 TRP 2 HH2 0.08 0.01 -0.04 -0.04 7.19 7.20 1le1A15 THR 3 H 0.52 0.78 0.47 -0.55 8.28 9.50 1le1A15 THR 3 HA 0.46 0.10 0.80 -0.75 4.39 5.00 1le1A15 THR 3 HB 0.16 -0.02 0.08 -0.04 4.32 4.51 1le1A15 THR 3 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 1le1A15 TRP 4 H 0.36 0.16 0.17 -0.55 7.97 8.11 1le1A15 TRP 4 HA -0.43 0.26 0.86 -0.75 4.62 4.56 1le1A15 TRP 4 HB2 -1.33 0.00 0.06 -0.04 3.23 1.92 1le1A15 TRP 4 HB3 -0.30 -0.02 0.17 -0.04 3.23 3.04 1le1A15 TRP 4 HD1 -0.17 -0.01 -0.10 -0.04 7.22 6.90 1le1A15 TRP 4 HE1 -0.15 -0.01 -0.09 -0.04 10.20 9.91 1le1A15 TRP 4 HE3 -1.80 -0.01 -0.20 -0.04 7.59 5.54 1le1A15 TRP 4 HZ2 -0.14 0.01 -0.05 -0.04 7.44 7.21 1le1A15 TRP 4 HZ3 -0.38 0.02 -0.22 -0.04 7.13 6.51 1le1A15 TRP 4 HH2 -0.15 0.08 -0.08 -0.04 7.19 7.00 1le1A15 GLU 5 H -0.79 0.77 0.36 -0.55 8.60 8.40 1le1A15 GLU 5 HA -0.35 0.17 0.90 -0.75 4.29 4.25 1le1A15 GLU 5 HB2 -0.09 0.04 -0.35 -0.04 2.09 1.65 1le1A15 GLU 5 HB3 -0.17 0.01 -0.10 -0.04 1.99 1.68 1le1A15 GLU 5 HG2 -0.14 -0.01 -0.15 -0.04 2.34 1.99 1le1A15 GLU 5 HG3 -0.11 0.01 0.02 -0.04 2.34 2.22 1le1A15 ASN 6 H -0.30 0.19 0.12 -0.55 8.53 8.00 1le1A15 ASN 6 HA -0.21 0.05 0.32 -0.75 4.76 4.17 1le1A15 ASN 6 HB2 -0.20 0.07 -0.25 -0.04 2.88 2.46 1le1A15 ASN 6 HB3 -0.14 0.04 0.14 -0.04 2.79 2.79 1le1A15 ASN 6 HD21 -0.08 0.03 -0.07 -0.04 7.03 6.87 1le1A15 ASN 6 HD22 -0.07 0.02 -0.03 -0.04 7.74 7.63 1le1A15 GLY 7 H -1.10 0.06 -0.48 -0.55 8.43 6.36 1le1A15 GLY 7 HA2 -0.39 -0.03 0.29 -0.51 4.01 3.37 1le1A15 GLY 7 HA3 -0.23 0.14 0.74 -0.51 4.01 4.14 1le1A15 LYS 8 H -1.00 0.62 0.17 -0.55 8.42 7.66 1le1A15 LYS 8 HA -0.22 0.13 0.73 -0.75 4.32 4.21 1le1A15 LYS 8 HB2 -0.18 0.01 -0.18 -0.04 1.87 1.48 1le1A15 LYS 8 HB3 -0.10 0.06 -0.07 -0.04 1.79 1.64 1le1A15 LYS 8 HG2 0.08 -0.13 0.18 -0.04 1.46 1.55 1le1A15 LYS 8 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 1le1A15 LYS 8 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1le1A15 LYS 8 HD3 0.07 0.09 0.04 -0.04 1.68 1.83 1le1A15 LYS 8 HE2 0.07 -0.01 0.05 -0.04 2.99 3.05 1le1A15 LYS 8 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 1le1A15 TRP 9 H 0.20 0.20 0.20 -0.55 7.97 8.02 1le1A15 TRP 9 HA 0.21 0.25 0.91 -0.75 4.62 5.24 1le1A15 TRP 9 HB2 -0.11 -0.01 0.08 -0.04 3.23 3.14 1le1A15 TRP 9 HB3 0.20 0.01 -0.05 -0.04 3.23 3.35 1le1A15 TRP 9 HD1 0.05 0.00 -0.04 -0.04 7.22 7.19 1le1A15 TRP 9 HE1 0.11 0.01 -0.07 -0.04 10.20 10.20 1le1A15 TRP 9 HE3 0.36 0.03 -0.57 -0.04 7.59 7.37 1le1A15 TRP 9 HZ2 -0.00 0.00 -0.05 -0.04 7.44 7.34 1le1A15 TRP 9 HZ3 0.24 0.05 -0.17 -0.04 7.13 7.20 1le1A15 TRP 9 HH2 0.06 0.01 -0.04 -0.04 7.19 7.18 1le1A15 THR 10 H 0.62 0.72 0.37 -0.55 8.28 9.43 1le1A15 THR 10 HA 0.58 0.11 0.66 -0.75 4.39 4.99 1le1A15 THR 10 HB 0.18 0.04 -0.07 -0.04 4.32 4.44 1le1A15 THR 10 HG23 0.12 0.00 -0.10 -0.04 1.22 1.19 1le1A15 TRP 11 H 0.15 0.16 0.07 -0.55 7.97 7.81 1le1A15 TRP 11 HA -0.57 0.23 0.71 -0.75 4.62 4.24 1le1A15 TRP 11 HB2 -1.25 -0.05 0.06 -0.04 3.23 1.94 1le1A15 TRP 11 HB3 -0.38 -0.03 0.18 -0.04 3.23 2.97 1le1A15 TRP 11 HD1 -0.19 -0.04 -0.03 -0.04 7.22 6.91 1le1A15 TRP 11 HE1 -0.15 -0.04 -0.03 -0.04 10.20 9.93 1le1A15 TRP 11 HE3 -2.28 -0.07 -0.15 -0.04 7.59 5.05 1le1A15 TRP 11 HZ2 -0.13 -0.04 -0.01 -0.04 7.44 7.21 1le1A15 TRP 11 HZ3 -0.36 -0.06 -0.03 -0.04 7.13 6.64 1le1A15 TRP 11 HH2 -0.11 -0.04 -0.01 -0.04 7.19 6.99 1le1A15 LYS 12 H -0.21 0.53 0.17 -0.55 8.42 8.35 1le1A15 LYS 12 HA -0.09 0.15 0.59 -0.75 4.32 4.21 1le1A15 LYS 12 HB2 0.03 -0.06 -0.31 -0.04 1.87 1.48 1le1A15 LYS 12 HB3 0.00 -0.00 -0.02 -0.04 1.79 1.74 1le1A15 LYS 12 HG2 -0.02 -0.00 0.00 -0.04 1.46 1.40 1le1A15 LYS 12 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1le1A15 LYS 12 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 1le1A15 LYS 12 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1le1A15 LYS 12 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1le1A15 LYS 12 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93