============================================================================= 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 0.807 5.563 3.450 -99.200 -91.000 TRP6 2 1.020 2.523 4.311 2.326 -99.200 -91.000 TRP 4 1.040 -4.545 -5.024 2.479 -99.200 -91.000 TRP6 4 1.020 -2.591 -5.635 3.729 -99.200 -91.000 TRP 9 1.040 -0.600 -0.893 5.018 -99.200 -91.000 TRP6 9 1.020 -2.698 0.237 5.288 -99.200 -91.000 TRP 11 1.040 1.285 8.470 -1.874 -99.200 -91.000 TRP6 11 1.020 0.965 9.490 0.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A13 SER 1 HA -1.02 -0.05 0.14 -0.75 4.49 2.82 1le1A13 SER 1 HB2 -0.20 -0.00 0.07 -0.04 3.95 3.78 1le1A13 SER 1 HB3 -0.14 0.06 0.04 -0.04 3.93 3.84 1le1A13 TRP 2 H 0.11 0.08 0.11 -0.55 7.97 7.72 1le1A13 TRP 2 HA 0.03 0.24 0.97 -0.75 4.62 5.11 1le1A13 TRP 2 HB2 -0.12 -0.04 0.08 -0.04 3.23 3.10 1le1A13 TRP 2 HB3 0.04 0.00 -0.09 -0.04 3.23 3.15 1le1A13 TRP 2 HD1 0.08 -0.01 -0.02 -0.04 7.22 7.22 1le1A13 TRP 2 HE1 0.21 -0.00 -0.05 -0.04 10.20 10.32 1le1A13 TRP 2 HE3 0.29 0.06 -0.52 -0.04 7.59 7.39 1le1A13 TRP 2 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1le1A13 TRP 2 HZ3 0.20 0.10 -0.20 -0.04 7.13 7.19 1le1A13 TRP 2 HH2 0.07 0.00 -0.04 -0.04 7.19 7.18 1le1A13 THR 3 H 0.55 0.78 0.36 -0.55 8.28 9.42 1le1A13 THR 3 HA 0.39 0.10 0.79 -0.75 4.39 4.90 1le1A13 THR 3 HB 0.16 -0.01 -0.06 -0.04 4.32 4.37 1le1A13 THR 3 HG23 0.10 0.01 -0.01 -0.04 1.22 1.28 1le1A13 TRP 4 H 0.22 0.16 0.17 -0.55 7.97 7.96 1le1A13 TRP 4 HA -0.35 0.19 0.85 -0.75 4.62 4.56 1le1A13 TRP 4 HB2 -1.16 0.01 0.04 -0.04 3.23 2.07 1le1A13 TRP 4 HB3 -0.36 -0.02 0.14 -0.04 3.23 2.96 1le1A13 TRP 4 HD1 -0.18 -0.01 -0.16 -0.04 7.22 6.82 1le1A13 TRP 4 HE1 -0.14 -0.03 -0.07 -0.04 10.20 9.91 1le1A13 TRP 4 HE3 -1.78 -0.01 -0.22 -0.04 7.59 5.54 1le1A13 TRP 4 HZ2 -0.12 -0.02 -0.06 -0.04 7.44 7.20 1le1A13 TRP 4 HZ3 -0.25 0.00 -0.20 -0.04 7.13 6.64 1le1A13 TRP 4 HH2 -0.10 0.10 -0.16 -0.04 7.19 6.99 1le1A13 GLU 5 H -0.88 0.83 0.25 -0.55 8.60 8.26 1le1A13 GLU 5 HA -0.25 0.10 0.88 -0.75 4.29 4.26 1le1A13 GLU 5 HB2 -0.06 0.01 -0.48 -0.04 2.09 1.51 1le1A13 GLU 5 HB3 -0.14 0.02 -0.04 -0.04 1.99 1.78 1le1A13 GLU 5 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.24 1le1A13 GLU 5 HG3 -0.03 0.00 -0.10 -0.04 2.34 2.18 1le1A13 ASN 6 H -0.30 0.16 0.11 -0.55 8.53 7.95 1le1A13 ASN 6 HA -0.19 0.00 0.36 -0.75 4.76 4.17 1le1A13 ASN 6 HB2 -0.11 -0.00 0.06 -0.04 2.88 2.79 1le1A13 ASN 6 HB3 -0.15 0.06 -0.11 -0.04 2.79 2.56 1le1A13 ASN 6 HD21 -0.11 0.04 0.16 -0.04 7.03 7.07 1le1A13 ASN 6 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 1le1A13 GLY 7 H -0.58 0.06 -0.04 -0.55 8.43 7.32 1le1A13 GLY 7 HA2 -0.15 -0.02 0.30 -0.51 4.01 3.64 1le1A13 GLY 7 HA3 -0.19 0.12 0.52 -0.51 4.01 3.95 1le1A13 LYS 8 H -0.95 0.37 -0.44 -0.55 8.42 6.85 1le1A13 LYS 8 HA -0.24 0.12 0.74 -0.75 4.32 4.19 1le1A13 LYS 8 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1le1A13 LYS 8 HB3 -0.12 0.04 -0.22 -0.04 1.79 1.45 1le1A13 LYS 8 HG2 -0.24 0.22 -0.08 -0.04 1.46 1.32 1le1A13 LYS 8 HG3 -0.08 -0.01 -0.34 -0.04 1.46 0.99 1le1A13 LYS 8 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.64 1le1A13 LYS 8 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 1le1A13 LYS 8 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.83 1le1A13 LYS 8 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1le1A13 TRP 9 H 0.26 0.18 0.18 -0.55 7.97 8.04 1le1A13 TRP 9 HA 0.12 0.22 0.97 -0.75 4.62 5.17 1le1A13 TRP 9 HB2 -0.12 -0.02 0.07 -0.04 3.23 3.12 1le1A13 TRP 9 HB3 0.12 0.04 -0.07 -0.04 3.23 3.27 1le1A13 TRP 9 HD1 0.12 -0.01 -0.03 -0.04 7.22 7.26 1le1A13 TRP 9 HE1 0.11 0.01 -0.07 -0.04 10.20 10.21 1le1A13 TRP 9 HE3 0.29 0.07 -0.51 -0.04 7.59 7.40 1le1A13 TRP 9 HZ2 -0.03 -0.00 -0.06 -0.04 7.44 7.31 1le1A13 TRP 9 HZ3 0.17 0.11 -0.20 -0.04 7.13 7.17 1le1A13 TRP 9 HH2 0.03 0.01 -0.05 -0.04 7.19 7.14 1le1A13 THR 10 H 0.52 0.79 0.36 -0.55 8.28 9.39 1le1A13 THR 10 HA 0.47 0.09 0.79 -0.75 4.39 4.99 1le1A13 THR 10 HB 0.14 0.01 -0.10 -0.04 4.32 4.32 1le1A13 THR 10 HG23 0.11 0.02 -0.12 -0.04 1.22 1.18 1le1A13 TRP 11 H 0.22 0.11 0.16 -0.55 7.97 7.92 1le1A13 TRP 11 HA -0.43 0.21 0.79 -0.75 4.62 4.44 1le1A13 TRP 11 HB2 -1.29 -0.04 0.06 -0.04 3.23 1.92 1le1A13 TRP 11 HB3 -0.38 -0.05 0.10 -0.04 3.23 2.85 1le1A13 TRP 11 HD1 -0.19 -0.09 -0.23 -0.04 7.22 6.66 1le1A13 TRP 11 HE1 -0.15 -0.06 -0.03 -0.04 10.20 9.92 1le1A13 TRP 11 HE3 -2.24 -0.07 -0.13 -0.04 7.59 5.11 1le1A13 TRP 11 HZ2 -0.13 -0.04 0.00 -0.04 7.44 7.23 1le1A13 TRP 11 HZ3 -0.31 -0.07 -0.06 -0.04 7.13 6.66 1le1A13 TRP 11 HH2 -0.11 -0.05 -0.00 -0.04 7.19 6.99 1le1A13 LYS 12 H -1.09 0.85 0.24 -0.55 8.42 7.87 1le1A13 LYS 12 HA -0.15 0.12 0.59 -0.75 4.32 4.13 1le1A13 LYS 12 HB2 -0.14 -0.02 -0.28 -0.04 1.87 1.40 1le1A13 LYS 12 HB3 -0.26 0.07 -0.01 -0.04 1.79 1.55 1le1A13 LYS 12 HG2 -0.10 -0.02 -0.00 -0.04 1.46 1.31 1le1A13 LYS 12 HG3 -0.06 0.01 0.00 -0.04 1.46 1.37 1le1A13 LYS 12 HD2 -0.04 0.00 -0.08 -0.04 1.69 1.53 1le1A13 LYS 12 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1le1A13 LYS 12 HE2 0.02 0.03 -0.19 -0.04 2.99 2.80 1le1A13 LYS 12 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.84