============================================================================= 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 1.209 5.237 3.315 -99.200 -91.000 TRP6 2 1.020 2.656 4.070 1.797 -99.200 -91.000 TRP 4 1.040 -4.454 -5.044 2.382 -99.200 -91.000 TRP6 4 1.020 -2.468 -5.646 3.586 -99.200 -91.000 TRP 9 1.040 -0.192 -0.641 4.748 -99.200 -91.000 TRP6 9 1.020 -2.522 -0.115 5.018 -99.200 -91.000 TRP 11 1.040 1.249 8.564 -1.624 -99.200 -91.000 TRP6 11 1.020 0.579 9.200 0.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A16 SER 1 HA -0.68 -0.09 0.23 -0.75 4.49 3.20 1le1A16 SER 1 HB2 -0.18 0.04 -0.03 -0.04 3.95 3.74 1le1A16 SER 1 HB3 -0.33 -0.00 0.05 -0.04 3.93 3.61 1le1A16 TRP 2 H 0.13 0.08 0.10 -0.55 7.97 7.72 1le1A16 TRP 2 HA 0.25 0.24 0.75 -0.75 4.62 5.11 1le1A16 TRP 2 HB2 -0.12 -0.03 0.12 -0.04 3.23 3.17 1le1A16 TRP 2 HB3 -0.03 -0.02 -0.06 -0.04 3.23 3.08 1le1A16 TRP 2 HD1 0.16 -0.01 0.01 -0.04 7.22 7.35 1le1A16 TRP 2 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.13 1le1A16 TRP 2 HE3 0.42 -0.01 -0.50 -0.04 7.59 7.46 1le1A16 TRP 2 HZ2 -0.06 -0.00 -0.03 -0.04 7.44 7.30 1le1A16 TRP 2 HZ3 0.26 0.17 -0.27 -0.04 7.13 7.24 1le1A16 TRP 2 HH2 0.09 0.01 -0.03 -0.04 7.19 7.21 1le1A16 THR 3 H 0.60 0.70 0.39 -0.55 8.28 9.42 1le1A16 THR 3 HA 0.52 0.09 0.75 -0.75 4.39 5.00 1le1A16 THR 3 HB 0.17 0.02 0.02 -0.04 4.32 4.49 1le1A16 THR 3 HG23 0.14 0.00 0.02 -0.04 1.22 1.34 1le1A16 TRP 4 H 0.31 0.16 0.15 -0.55 7.97 8.04 1le1A16 TRP 4 HA -0.32 0.23 0.81 -0.75 4.62 4.58 1le1A16 TRP 4 HB2 -1.14 0.02 -0.06 -0.04 3.23 2.00 1le1A16 TRP 4 HB3 -0.27 -0.01 0.12 -0.04 3.23 3.04 1le1A16 TRP 4 HD1 -0.15 0.01 -0.15 -0.04 7.22 6.88 1le1A16 TRP 4 HE1 -0.14 0.02 -0.07 -0.04 10.20 9.97 1le1A16 TRP 4 HE3 -1.76 0.02 -0.28 -0.04 7.59 5.53 1le1A16 TRP 4 HZ2 -0.14 0.04 -0.03 -0.04 7.44 7.27 1le1A16 TRP 4 HZ3 -0.47 0.05 -0.21 -0.04 7.13 6.45 1le1A16 TRP 4 HH2 -0.16 0.08 -0.07 -0.04 7.19 7.00 1le1A16 GLU 5 H -0.62 0.80 0.26 -0.55 8.60 8.49 1le1A16 GLU 5 HA -0.24 0.10 0.86 -0.75 4.29 4.25 1le1A16 GLU 5 HB2 -0.09 0.01 -0.23 -0.04 2.09 1.74 1le1A16 GLU 5 HB3 -0.19 0.06 0.08 -0.04 1.99 1.91 1le1A16 GLU 5 HG2 -0.12 -0.02 -0.03 -0.04 2.34 2.13 1le1A16 GLU 5 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.20 1le1A16 ASN 6 H -0.32 0.18 0.08 -0.55 8.53 7.93 1le1A16 ASN 6 HA -0.19 0.01 0.33 -0.75 4.76 4.16 1le1A16 ASN 6 HB2 -0.11 0.03 0.13 -0.04 2.88 2.89 1le1A16 ASN 6 HB3 -0.10 0.00 0.10 -0.04 2.79 2.75 1le1A16 ASN 6 HD21 -0.26 0.16 -0.12 -0.04 7.03 6.77 1le1A16 ASN 6 HD22 -0.14 -0.00 -0.14 -0.04 7.74 7.41 1le1A16 GLY 7 H -1.48 0.04 -0.14 -0.55 8.43 6.30 1le1A16 GLY 7 HA2 -0.40 -0.03 0.30 -0.51 4.01 3.37 1le1A16 GLY 7 HA3 -0.33 0.17 0.70 -0.51 4.01 4.04 1le1A16 LYS 8 H -1.07 0.51 -0.12 -0.55 8.42 7.19 1le1A16 LYS 8 HA -0.32 0.10 0.81 -0.75 4.32 4.16 1le1A16 LYS 8 HB2 -0.21 0.02 -0.17 -0.04 1.87 1.48 1le1A16 LYS 8 HB3 -0.24 0.06 0.01 -0.04 1.79 1.58 1le1A16 LYS 8 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1le1A16 LYS 8 HG3 0.05 0.17 0.01 -0.04 1.46 1.65 1le1A16 LYS 8 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1le1A16 LYS 8 HD3 0.06 0.00 0.05 -0.04 1.68 1.75 1le1A16 LYS 8 HE2 0.03 -0.03 0.07 -0.04 2.99 3.01 1le1A16 LYS 8 HE3 0.02 -0.11 0.17 -0.04 2.99 3.02 1le1A16 TRP 9 H 0.10 0.15 0.15 -0.55 7.97 7.82 1le1A16 TRP 9 HA 0.23 0.22 0.84 -0.75 4.62 5.16 1le1A16 TRP 9 HB2 -0.25 -0.01 0.08 -0.04 3.23 3.01 1le1A16 TRP 9 HB3 0.19 0.01 -0.06 -0.04 3.23 3.33 1le1A16 TRP 9 HD1 -0.07 0.01 -0.01 -0.04 7.22 7.11 1le1A16 TRP 9 HE1 0.05 0.01 -0.06 -0.04 10.20 10.15 1le1A16 TRP 9 HE3 0.37 0.01 -0.55 -0.04 7.59 7.38 1le1A16 TRP 9 HZ2 -0.06 -0.00 -0.07 -0.04 7.44 7.27 1le1A16 TRP 9 HZ3 0.20 0.07 -0.16 -0.04 7.13 7.20 1le1A16 TRP 9 HH2 0.00 -0.00 -0.06 -0.04 7.19 7.09 1le1A16 THR 10 H 0.67 0.76 0.37 -0.55 8.28 9.53 1le1A16 THR 10 HA 0.39 0.09 0.74 -0.75 4.39 4.86 1le1A16 THR 10 HB 0.19 -0.04 0.05 -0.04 4.32 4.48 1le1A16 THR 10 HG23 0.09 0.02 -0.11 -0.04 1.22 1.18 1le1A16 TRP 11 H 0.22 0.14 0.16 -0.55 7.97 7.94 1le1A16 TRP 11 HA -0.46 0.29 0.73 -0.75 4.62 4.43 1le1A16 TRP 11 HB2 -1.36 -0.06 0.05 -0.04 3.23 1.82 1le1A16 TRP 11 HB3 -0.39 -0.05 0.08 -0.04 3.23 2.83 1le1A16 TRP 11 HD1 -0.21 -0.11 -0.18 -0.04 7.22 6.69 1le1A16 TRP 11 HE1 -0.16 -0.07 -0.05 -0.04 10.20 9.88 1le1A16 TRP 11 HE3 -2.24 -0.09 -0.20 -0.04 7.59 5.02 1le1A16 TRP 11 HZ2 -0.14 -0.07 -0.01 -0.04 7.44 7.18 1le1A16 TRP 11 HZ3 -0.35 -0.11 -0.02 -0.04 7.13 6.61 1le1A16 TRP 11 HH2 -0.12 -0.07 0.00 -0.04 7.19 6.96 1le1A16 LYS 12 H -0.86 0.63 0.14 -0.55 8.42 7.78 1le1A16 LYS 12 HA -0.17 0.17 0.67 -0.75 4.32 4.24 1le1A16 LYS 12 HB2 -0.28 0.05 0.06 -0.04 1.87 1.67 1le1A16 LYS 12 HB3 -0.15 -0.04 0.04 -0.04 1.79 1.60 1le1A16 LYS 12 HG2 -0.06 0.03 -0.29 -0.04 1.46 1.10 1le1A16 LYS 12 HG3 -0.09 0.12 -0.25 -0.04 1.46 1.20 1le1A16 LYS 12 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.53 1le1A16 LYS 12 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 1le1A16 LYS 12 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 1le1A16 LYS 12 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84