============================================================================= 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 1.113 5.231 3.282 -99.200 -91.000 TRP6 2 1.020 2.669 4.179 1.792 -99.200 -91.000 TRP 4 1.040 -4.521 -5.137 2.137 -99.200 -91.000 TRP6 4 1.020 -2.628 -5.862 3.421 -99.200 -91.000 TRP 9 1.040 -0.399 -0.948 4.699 -99.200 -91.000 TRP6 9 1.020 -2.663 -0.186 4.929 -99.200 -91.000 TRP 11 1.040 1.346 8.741 -1.726 -99.200 -91.000 TRP6 11 1.020 1.200 9.535 0.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A14 SER 1 HA -0.25 -0.05 0.22 -0.75 4.49 3.65 1le1A14 SER 1 HB2 -0.46 -0.04 0.07 -0.04 3.95 3.47 1le1A14 SER 1 HB3 -1.35 -0.04 0.14 -0.04 3.93 2.64 1le1A14 TRP 2 H 0.13 0.18 0.13 -0.55 7.97 7.86 1le1A14 TRP 2 HA 0.15 0.22 0.84 -0.75 4.62 5.07 1le1A14 TRP 2 HB2 -0.20 -0.03 0.06 -0.04 3.23 3.02 1le1A14 TRP 2 HB3 0.06 -0.02 -0.10 -0.04 3.23 3.13 1le1A14 TRP 2 HD1 0.06 0.02 -0.06 -0.04 7.22 7.21 1le1A14 TRP 2 HE1 0.19 -0.01 -0.06 -0.04 10.20 10.28 1le1A14 TRP 2 HE3 0.34 0.04 -0.60 -0.04 7.59 7.33 1le1A14 TRP 2 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 1le1A14 TRP 2 HZ3 0.22 0.10 -0.13 -0.04 7.13 7.28 1le1A14 TRP 2 HH2 0.06 -0.01 -0.02 -0.04 7.19 7.18 1le1A14 THR 3 H 0.53 0.75 0.32 -0.55 8.28 9.34 1le1A14 THR 3 HA 0.67 0.13 0.57 -0.75 4.39 5.00 1le1A14 THR 3 HB 0.20 0.06 -0.01 -0.04 4.32 4.53 1le1A14 THR 3 HG23 0.13 0.00 -0.10 -0.04 1.22 1.21 1le1A14 TRP 4 H 0.31 0.15 0.16 -0.55 7.97 8.04 1le1A14 TRP 4 HA -0.40 0.24 0.85 -0.75 4.62 4.56 1le1A14 TRP 4 HB2 -1.24 0.01 0.03 -0.04 3.23 2.00 1le1A14 TRP 4 HB3 -0.32 -0.02 0.13 -0.04 3.23 2.98 1le1A14 TRP 4 HD1 -0.17 -0.01 -0.17 -0.04 7.22 6.83 1le1A14 TRP 4 HE1 -0.14 -0.02 -0.06 -0.04 10.20 9.94 1le1A14 TRP 4 HE3 -1.77 0.01 -0.24 -0.04 7.59 5.56 1le1A14 TRP 4 HZ2 -0.14 0.01 -0.02 -0.04 7.44 7.26 1le1A14 TRP 4 HZ3 -0.37 0.04 -0.24 -0.04 7.13 6.52 1le1A14 TRP 4 HH2 -0.14 0.08 -0.09 -0.04 7.19 6.99 1le1A14 GLU 5 H -0.77 0.87 0.26 -0.55 8.60 8.42 1le1A14 GLU 5 HA -0.26 0.11 0.86 -0.75 4.29 4.25 1le1A14 GLU 5 HB2 -0.08 0.02 -0.21 -0.04 2.09 1.78 1le1A14 GLU 5 HB3 -0.20 0.00 0.00 -0.04 1.99 1.75 1le1A14 GLU 5 HG2 -0.15 0.01 -0.14 -0.04 2.34 2.01 1le1A14 GLU 5 HG3 -0.09 0.01 0.04 -0.04 2.34 2.26 1le1A14 ASN 6 H -0.32 0.17 0.07 -0.55 8.53 7.91 1le1A14 ASN 6 HA -0.17 0.01 0.37 -0.75 4.76 4.22 1le1A14 ASN 6 HB2 -0.10 0.01 0.09 -0.04 2.88 2.84 1le1A14 ASN 6 HB3 -0.17 0.04 -0.06 -0.04 2.79 2.56 1le1A14 ASN 6 HD21 -0.13 0.03 0.12 -0.04 7.03 7.01 1le1A14 ASN 6 HD22 -0.06 -0.00 -0.01 -0.04 7.74 7.63 1le1A14 GLY 7 H -0.95 0.06 -0.02 -0.55 8.43 6.97 1le1A14 GLY 7 HA2 -0.23 -0.03 0.33 -0.51 4.01 3.58 1le1A14 GLY 7 HA3 -0.28 0.14 0.63 -0.51 4.01 3.99 1le1A14 LYS 8 H -1.19 0.60 -0.18 -0.55 8.42 7.09 1le1A14 LYS 8 HA -0.30 0.13 0.81 -0.75 4.32 4.20 1le1A14 LYS 8 HB2 -0.23 0.02 -0.22 -0.04 1.87 1.40 1le1A14 LYS 8 HB3 -0.27 0.08 -0.05 -0.04 1.79 1.52 1le1A14 LYS 8 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.36 1le1A14 LYS 8 HG3 0.04 0.12 0.03 -0.04 1.46 1.61 1le1A14 LYS 8 HD2 0.02 -0.04 0.14 -0.04 1.69 1.77 1le1A14 LYS 8 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1le1A14 LYS 8 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 1le1A14 LYS 8 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03 1le1A14 TRP 9 H 0.14 0.20 0.17 -0.55 7.97 7.94 1le1A14 TRP 9 HA 0.18 0.22 0.93 -0.75 4.62 5.20 1le1A14 TRP 9 HB2 -0.22 -0.02 0.07 -0.04 3.23 3.02 1le1A14 TRP 9 HB3 0.13 0.04 -0.09 -0.04 3.23 3.27 1le1A14 TRP 9 HD1 -0.00 0.00 -0.05 -0.04 7.22 7.13 1le1A14 TRP 9 HE1 0.11 0.00 -0.08 -0.04 10.20 10.19 1le1A14 TRP 9 HE3 0.34 0.06 -0.58 -0.04 7.59 7.36 1le1A14 TRP 9 HZ2 -0.02 -0.00 -0.06 -0.04 7.44 7.31 1le1A14 TRP 9 HZ3 0.20 0.05 -0.16 -0.04 7.13 7.18 1le1A14 TRP 9 HH2 0.04 0.00 -0.05 -0.04 7.19 7.15 1le1A14 THR 10 H 0.55 0.76 0.32 -0.55 8.28 9.36 1le1A14 THR 10 HA 0.50 0.08 0.78 -0.75 4.39 4.99 1le1A14 THR 10 HB 0.16 -0.02 -0.08 -0.04 4.32 4.34 1le1A14 THR 10 HG23 0.15 0.03 -0.12 -0.04 1.22 1.23 1le1A14 TRP 11 H 0.21 0.10 0.17 -0.55 7.97 7.91 1le1A14 TRP 11 HA -0.58 0.25 0.80 -0.75 4.62 4.33 1le1A14 TRP 11 HB2 -1.34 -0.01 0.09 -0.04 3.23 1.92 1le1A14 TRP 11 HB3 -0.39 -0.05 0.11 -0.04 3.23 2.85 1le1A14 TRP 11 HD1 -0.20 -0.05 -0.15 -0.04 7.22 6.78 1le1A14 TRP 11 HE1 -0.16 -0.04 -0.02 -0.04 10.20 9.94 1le1A14 TRP 11 HE3 -2.21 -0.08 -0.15 -0.04 7.59 5.12 1le1A14 TRP 11 HZ2 -0.13 -0.05 0.01 -0.04 7.44 7.22 1le1A14 TRP 11 HZ3 -0.28 -0.03 -0.07 -0.04 7.13 6.71 1le1A14 TRP 11 HH2 -0.11 -0.05 -0.00 -0.04 7.19 6.99 1le1A14 LYS 12 H -1.01 0.87 0.26 -0.55 8.42 7.99 1le1A14 LYS 12 HA -0.21 0.14 0.58 -0.75 4.32 4.07 1le1A14 LYS 12 HB2 -0.11 0.01 -0.30 -0.04 1.87 1.44 1le1A14 LYS 12 HB3 -0.28 0.03 -0.10 -0.04 1.79 1.40 1le1A14 LYS 12 HG2 -0.16 -0.01 0.01 -0.04 1.46 1.25 1le1A14 LYS 12 HG3 -0.09 0.01 -0.00 -0.04 1.46 1.34 1le1A14 LYS 12 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 1le1A14 LYS 12 HD3 -0.08 -0.00 -0.07 -0.04 1.68 1.49 1le1A14 LYS 12 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1le1A14 LYS 12 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89