============================================================================= 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 1.120 5.260 3.190 -99.200 -91.000 TRP6 2 1.020 2.622 4.068 1.745 -99.200 -91.000 TRP 4 1.040 -4.367 -5.249 2.320 -99.200 -91.000 TRP6 4 1.020 -2.400 -5.792 3.576 -99.200 -91.000 TRP 9 1.040 -0.415 -0.743 4.752 -99.200 -91.000 TRP6 9 1.020 -2.715 -0.087 4.935 -99.200 -91.000 TRP 11 1.040 1.306 8.550 -1.756 -99.200 -91.000 TRP6 11 1.020 0.686 9.215 0.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A1 SER 1 HA -0.44 -0.13 0.21 -0.75 4.49 3.38 1le1A1 SER 1 HB2 -0.29 -0.05 0.03 -0.04 3.95 3.61 1le1A1 SER 1 HB3 -0.32 0.06 0.00 -0.04 3.93 3.63 1le1A1 TRP 2 H 0.19 0.08 0.09 -0.55 7.97 7.78 1le1A1 TRP 2 HA 0.24 0.21 0.79 -0.75 4.62 5.10 1le1A1 TRP 2 HB2 -0.16 -0.03 0.12 -0.04 3.23 3.12 1le1A1 TRP 2 HB3 -0.02 -0.02 -0.04 -0.04 3.23 3.12 1le1A1 TRP 2 HD1 0.17 -0.01 0.01 -0.04 7.22 7.36 1le1A1 TRP 2 HE1 -0.01 -0.00 -0.03 -0.04 10.20 10.11 1le1A1 TRP 2 HE3 0.39 0.03 -0.48 -0.04 7.59 7.50 1le1A1 TRP 2 HZ2 -0.09 -0.00 -0.04 -0.04 7.44 7.27 1le1A1 TRP 2 HZ3 0.23 0.15 -0.26 -0.04 7.13 7.22 1le1A1 TRP 2 HH2 0.06 0.00 -0.03 -0.04 7.19 7.18 1le1A1 THR 3 H 0.56 0.66 0.39 -0.55 8.28 9.34 1le1A1 THR 3 HA 0.61 0.08 0.67 -0.75 4.39 5.00 1le1A1 THR 3 HB 0.18 0.01 0.07 -0.04 4.32 4.54 1le1A1 THR 3 HG23 0.16 0.01 0.03 -0.04 1.22 1.38 1le1A1 TRP 4 H 0.32 0.14 0.15 -0.55 7.97 8.03 1le1A1 TRP 4 HA -0.41 0.26 0.84 -0.75 4.62 4.56 1le1A1 TRP 4 HB2 -1.21 0.01 0.03 -0.04 3.23 2.02 1le1A1 TRP 4 HB3 -0.31 -0.03 0.13 -0.04 3.23 2.99 1le1A1 TRP 4 HD1 -0.17 -0.01 -0.16 -0.04 7.22 6.84 1le1A1 TRP 4 HE1 -0.14 -0.01 -0.06 -0.04 10.20 9.94 1le1A1 TRP 4 HE3 -1.75 0.01 -0.27 -0.04 7.59 5.54 1le1A1 TRP 4 HZ2 -0.14 0.01 -0.02 -0.04 7.44 7.25 1le1A1 TRP 4 HZ3 -0.40 0.03 -0.25 -0.04 7.13 6.47 1le1A1 TRP 4 HH2 -0.14 0.08 -0.10 -0.04 7.19 6.99 1le1A1 GLU 5 H -0.66 0.83 0.28 -0.55 8.60 8.50 1le1A1 GLU 5 HA -0.26 0.11 0.87 -0.75 4.29 4.25 1le1A1 GLU 5 HB2 -0.06 0.05 -0.26 -0.04 2.09 1.78 1le1A1 GLU 5 HB3 -0.13 0.02 -0.03 -0.04 1.99 1.80 1le1A1 GLU 5 HG2 -0.14 0.01 -0.16 -0.04 2.34 2.01 1le1A1 GLU 5 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.23 1le1A1 ASN 6 H -0.31 0.16 0.10 -0.55 8.53 7.94 1le1A1 ASN 6 HA -0.23 0.01 0.34 -0.75 4.76 4.13 1le1A1 ASN 6 HB2 -0.19 0.06 -0.05 -0.04 2.88 2.66 1le1A1 ASN 6 HB3 -0.13 0.04 0.10 -0.04 2.79 2.75 1le1A1 ASN 6 HD21 -0.07 0.02 -0.00 -0.04 7.03 6.94 1le1A1 ASN 6 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 1le1A1 GLY 7 H -0.87 0.07 -0.03 -0.55 8.43 7.04 1le1A1 GLY 7 HA2 -0.29 -0.02 0.32 -0.51 4.01 3.51 1le1A1 GLY 7 HA3 -0.28 0.12 0.61 -0.51 4.01 3.95 1le1A1 LYS 8 H -1.21 0.46 -0.31 -0.55 8.42 6.80 1le1A1 LYS 8 HA -0.33 0.13 0.79 -0.75 4.32 4.16 1le1A1 LYS 8 HB2 -0.25 0.04 -0.19 -0.04 1.87 1.43 1le1A1 LYS 8 HB3 -0.17 0.03 -0.12 -0.04 1.79 1.49 1le1A1 LYS 8 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1le1A1 LYS 8 HG3 0.03 -0.14 0.17 -0.04 1.46 1.49 1le1A1 LYS 8 HD2 -0.06 0.14 0.10 -0.04 1.69 1.83 1le1A1 LYS 8 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 1le1A1 LYS 8 HE2 0.03 -0.01 0.04 -0.04 2.99 3.01 1le1A1 LYS 8 HE3 0.04 -0.03 0.06 -0.04 2.99 3.03 1le1A1 TRP 9 H 0.15 0.20 0.17 -0.55 7.97 7.95 1le1A1 TRP 9 HA 0.22 0.23 0.90 -0.75 4.62 5.22 1le1A1 TRP 9 HB2 -0.25 -0.02 0.09 -0.04 3.23 3.01 1le1A1 TRP 9 HB3 0.20 0.02 -0.04 -0.04 3.23 3.36 1le1A1 TRP 9 HD1 -0.02 0.01 -0.04 -0.04 7.22 7.13 1le1A1 TRP 9 HE1 0.09 0.01 -0.08 -0.04 10.20 10.18 1le1A1 TRP 9 HE3 0.36 0.04 -0.58 -0.04 7.59 7.37 1le1A1 TRP 9 HZ2 -0.02 -0.00 -0.06 -0.04 7.44 7.31 1le1A1 TRP 9 HZ3 0.21 0.05 -0.16 -0.04 7.13 7.19 1le1A1 TRP 9 HH2 0.05 0.00 -0.05 -0.04 7.19 7.16 1le1A1 THR 10 H 0.56 0.73 0.34 -0.55 8.28 9.36 1le1A1 THR 10 HA 0.54 0.12 0.70 -0.75 4.39 4.99 1le1A1 THR 10 HB 0.16 0.03 -0.06 -0.04 4.32 4.40 1le1A1 THR 10 HG23 0.11 0.00 -0.11 -0.04 1.22 1.19 1le1A1 TRP 11 H 0.18 0.14 0.08 -0.55 7.97 7.82 1le1A1 TRP 11 HA -0.47 0.22 0.65 -0.75 4.62 4.27 1le1A1 TRP 11 HB2 -1.32 -0.04 0.03 -0.04 3.23 1.85 1le1A1 TRP 11 HB3 -0.40 -0.04 0.17 -0.04 3.23 2.92 1le1A1 TRP 11 HD1 -0.21 -0.06 -0.03 -0.04 7.22 6.88 1le1A1 TRP 11 HE1 -0.16 -0.05 -0.05 -0.04 10.20 9.90 1le1A1 TRP 11 HE3 -2.20 -0.08 -0.23 -0.04 7.59 5.04 1le1A1 TRP 11 HZ2 -0.13 -0.06 -0.03 -0.04 7.44 7.18 1le1A1 TRP 11 HZ3 -0.32 -0.11 -0.04 -0.04 7.13 6.63 1le1A1 TRP 11 HH2 -0.10 -0.06 -0.02 -0.04 7.19 6.97 1le1A1 LYS 12 H -0.36 0.83 0.29 -0.55 8.42 8.63 1le1A1 LYS 12 HA -0.18 0.10 0.52 -0.75 4.32 4.02 1le1A1 LYS 12 HB2 -0.13 0.09 0.05 -0.04 1.87 1.84 1le1A1 LYS 12 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.64 1le1A1 LYS 12 HG2 0.04 0.05 -0.19 -0.04 1.46 1.32 1le1A1 LYS 12 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 1le1A1 LYS 12 HD2 -0.02 0.07 -0.17 -0.04 1.69 1.52 1le1A1 LYS 12 HD3 0.02 -0.04 -0.14 -0.04 1.68 1.48 1le1A1 LYS 12 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1le1A1 LYS 12 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91