============================================================================= 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 1.121 5.501 3.093 -99.200 -91.000 TRP6 2 1.020 2.508 4.469 1.434 -99.200 -91.000 TRP 4 1.040 -4.158 -4.758 2.696 -99.200 -91.000 TRP6 4 1.020 -1.960 -5.249 3.527 -99.200 -91.000 TRP 9 1.040 -0.136 -0.471 4.833 -99.200 -91.000 TRP6 9 1.020 -2.386 0.196 5.339 -99.200 -91.000 TRP 11 1.040 -0.026 9.094 -1.763 -99.200 -91.000 TRP6 11 1.020 -0.101 9.633 0.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le0A12 SER 1 HA -2.46 -0.09 0.17 -0.75 4.49 1.36 1le0A12 SER 1 HB2 -0.56 -0.03 0.12 -0.04 3.95 3.44 1le0A12 SER 1 HB3 -0.45 0.02 0.08 -0.04 3.93 3.54 1le0A12 TRP 2 H -0.02 0.10 0.10 -0.55 7.97 7.61 1le0A12 TRP 2 HA 0.18 0.22 0.77 -0.75 4.62 5.03 1le0A12 TRP 2 HB2 -0.21 -0.02 0.09 -0.04 3.23 3.06 1le0A12 TRP 2 HB3 0.03 -0.02 -0.06 -0.04 3.23 3.14 1le0A12 TRP 2 HD1 0.10 0.00 0.01 -0.04 7.22 7.30 1le0A12 TRP 2 HE1 0.10 0.00 -0.03 -0.04 10.20 10.23 1le0A12 TRP 2 HE3 0.36 0.04 -0.51 -0.04 7.59 7.44 1le0A12 TRP 2 HZ2 -0.00 -0.00 -0.04 -0.04 7.44 7.36 1le0A12 TRP 2 HZ3 0.23 0.14 -0.20 -0.04 7.13 7.25 1le0A12 TRP 2 HH2 0.08 0.01 -0.03 -0.04 7.19 7.21 1le0A12 THR 3 H 0.60 0.75 0.41 -0.55 8.28 9.49 1le0A12 THR 3 HA 0.46 0.09 0.76 -0.75 4.39 4.95 1le0A12 THR 3 HB 0.19 -0.03 -0.05 -0.04 4.32 4.39 1le0A12 THR 3 HG23 0.13 0.01 -0.08 -0.04 1.22 1.24 1le0A12 TRP 4 H 0.35 0.18 0.10 -0.55 7.97 8.06 1le0A12 TRP 4 HA -0.18 0.20 0.63 -0.75 4.62 4.51 1le0A12 TRP 4 HB2 -1.12 0.01 -0.06 -0.04 3.23 2.02 1le0A12 TRP 4 HB3 -0.30 0.01 0.14 -0.04 3.23 3.04 1le0A12 TRP 4 HD1 -0.18 -0.02 -0.08 -0.04 7.22 6.89 1le0A12 TRP 4 HE1 -0.16 0.20 -0.09 -0.04 10.20 10.11 1le0A12 TRP 4 HE3 -1.67 -0.01 -0.37 -0.04 7.59 5.50 1le0A12 TRP 4 HZ2 -0.16 0.07 -0.04 -0.04 7.44 7.27 1le0A12 TRP 4 HZ3 -0.44 -0.01 -0.20 -0.04 7.13 6.44 1le0A12 TRP 4 HH2 -0.17 0.07 -0.17 -0.04 7.19 6.88 1le0A12 GLU 5 H -0.30 0.86 0.37 -0.55 8.60 8.97 1le0A12 GLU 5 HA -0.14 0.13 0.71 -0.75 4.29 4.23 1le0A12 GLU 5 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 1le0A12 GLU 5 HB3 -0.14 0.02 0.19 -0.04 1.99 2.02 1le0A12 GLU 5 HG2 -0.12 -0.04 -0.03 -0.04 2.34 2.11 1le0A12 GLU 5 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.25 1le0A12 GLY 6 H -0.32 0.35 -0.14 -0.55 8.43 7.77 1le0A12 GLY 6 HA2 -0.17 0.05 0.36 -0.51 4.01 3.74 1le0A12 GLY 6 HA3 -0.27 0.11 0.56 -0.51 4.01 3.90 1le0A12 ASN 7 H -0.66 0.60 0.11 -0.55 8.53 8.03 1le0A12 ASN 7 HA -0.78 0.14 0.64 -0.75 4.76 4.01 1le0A12 ASN 7 HB2 -0.14 -0.00 0.14 -0.04 2.88 2.84 1le0A12 ASN 7 HB3 -0.16 0.03 -0.19 -0.04 2.79 2.42 1le0A12 ASN 7 HD21 -0.16 -0.01 0.02 -0.04 7.03 6.84 1le0A12 ASN 7 HD22 -0.12 -0.01 -0.03 -0.04 7.74 7.54 1le0A12 LYS 8 H -1.75 0.13 -0.18 -0.55 8.42 6.07 1le0A12 LYS 8 HA -0.36 0.12 0.72 -0.75 4.32 4.04 1le0A12 LYS 8 HB2 -0.25 0.09 -0.33 -0.04 1.87 1.33 1le0A12 LYS 8 HB3 -0.29 0.03 -0.04 -0.04 1.79 1.44 1le0A12 LYS 8 HG2 0.05 0.17 -0.28 -0.04 1.46 1.37 1le0A12 LYS 8 HG3 0.00 -0.02 0.05 -0.04 1.46 1.46 1le0A12 LYS 8 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 1le0A12 LYS 8 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1le0A12 LYS 8 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1le0A12 LYS 8 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1le0A12 TRP 9 H 0.25 0.16 0.12 -0.55 7.97 7.95 1le0A12 TRP 9 HA 0.30 0.21 0.70 -0.75 4.62 5.08 1le0A12 TRP 9 HB2 -0.21 -0.01 0.12 -0.04 3.23 3.08 1le0A12 TRP 9 HB3 0.08 0.02 -0.03 -0.04 3.23 3.25 1le0A12 TRP 9 HD1 0.01 0.01 0.01 -0.04 7.22 7.20 1le0A12 TRP 9 HE1 -0.03 0.02 -0.05 -0.04 10.20 10.09 1le0A12 TRP 9 HE3 0.34 -0.00 -0.50 -0.04 7.59 7.39 1le0A12 TRP 9 HZ2 -0.13 0.01 -0.06 -0.04 7.44 7.22 1le0A12 TRP 9 HZ3 0.16 0.08 -0.14 -0.04 7.13 7.19 1le0A12 TRP 9 HH2 -0.03 0.01 -0.05 -0.04 7.19 7.08 1le0A12 THR 10 H 0.55 0.82 0.44 -0.55 8.28 9.54 1le0A12 THR 10 HA 0.60 0.09 0.64 -0.75 4.39 4.96 1le0A12 THR 10 HB 0.18 -0.01 0.00 -0.04 4.32 4.45 1le0A12 THR 10 HG23 0.13 0.03 -0.14 -0.04 1.22 1.21 1le0A12 TRP 11 H 0.20 0.12 0.14 -0.55 7.97 7.88 1le0A12 TRP 11 HA -0.34 0.26 0.64 -0.75 4.62 4.43 1le0A12 TRP 11 HB2 -1.17 -0.04 -0.01 -0.04 3.23 1.98 1le0A12 TRP 11 HB3 -0.37 -0.03 0.07 -0.04 3.23 2.87 1le0A12 TRP 11 HD1 -0.18 -0.03 -0.18 -0.04 7.22 6.79 1le0A12 TRP 11 HE1 -0.15 -0.01 -0.04 -0.04 10.20 9.96 1le0A12 TRP 11 HE3 -2.05 -0.01 -0.22 -0.04 7.59 5.27 1le0A12 TRP 11 HZ2 -0.13 0.00 -0.00 -0.04 7.44 7.27 1le0A12 TRP 11 HZ3 -0.39 -0.02 -0.03 -0.04 7.13 6.66 1le0A12 TRP 11 HH2 -0.12 0.00 0.00 -0.04 7.19 7.04 1le0A12 LYS 12 H -0.82 0.85 0.22 -0.55 8.42 8.12 1le0A12 LYS 12 HA -0.16 0.08 0.44 -0.75 4.32 3.93 1le0A12 LYS 12 HB2 -0.16 0.09 -0.04 -0.04 1.87 1.72 1le0A12 LYS 12 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.63 1le0A12 LYS 12 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 1le0A12 LYS 12 HG3 0.00 -0.01 -0.61 -0.04 1.46 0.80 1le0A12 LYS 12 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.54 1le0A12 LYS 12 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1le0A12 LYS 12 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1le0A12 LYS 12 HE3 0.05 -0.00 -0.15 -0.04 2.99 2.85