============================================================================= 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 0.927 5.273 3.219 -99.200 -91.000 TRP6 2 1.020 2.570 3.933 2.092 -99.200 -91.000 TRP 4 1.040 -4.499 -5.078 2.665 -99.200 -91.000 TRP6 4 1.020 -2.550 -5.577 3.964 -99.200 -91.000 TRP 9 1.040 -0.505 -0.437 4.998 -99.200 -91.000 TRP6 9 1.020 -2.715 0.490 5.129 -99.200 -91.000 TRP 11 1.040 1.312 8.533 -1.761 -99.200 -91.000 TRP6 11 1.020 0.856 9.272 0.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A12 SER 1 HA -0.27 -0.02 0.20 -0.75 4.49 3.65 1le1A12 SER 1 HB2 -1.31 -0.10 0.16 -0.04 3.95 2.65 1le1A12 SER 1 HB3 -0.56 0.07 0.06 -0.04 3.93 3.46 1le1A12 TRP 2 H 0.11 0.19 0.14 -0.55 7.97 7.86 1le1A12 TRP 2 HA 0.08 0.23 0.91 -0.75 4.62 5.09 1le1A12 TRP 2 HB2 -0.31 -0.01 0.08 -0.04 3.23 2.94 1le1A12 TRP 2 HB3 -0.08 -0.03 -0.05 -0.04 3.23 3.02 1le1A12 TRP 2 HD1 0.10 0.02 -0.06 -0.04 7.22 7.23 1le1A12 TRP 2 HE1 0.11 -0.00 -0.06 -0.04 10.20 10.21 1le1A12 TRP 2 HE3 0.33 -0.01 -0.47 -0.04 7.59 7.39 1le1A12 TRP 2 HZ2 -0.03 0.00 -0.04 -0.04 7.44 7.33 1le1A12 TRP 2 HZ3 0.21 0.18 -0.25 -0.04 7.13 7.22 1le1A12 TRP 2 HH2 0.06 0.01 -0.03 -0.04 7.19 7.19 1le1A12 THR 3 H 0.62 0.68 0.33 -0.55 8.28 9.36 1le1A12 THR 3 HA 0.48 0.09 0.79 -0.75 4.39 5.00 1le1A12 THR 3 HB 0.17 0.01 -0.02 -0.04 4.32 4.44 1le1A12 THR 3 HG23 0.10 0.00 -0.22 -0.04 1.22 1.06 1le1A12 TRP 4 H 0.27 0.16 0.16 -0.55 7.97 8.01 1le1A12 TRP 4 HA -0.27 0.22 0.75 -0.75 4.62 4.57 1le1A12 TRP 4 HB2 -1.07 0.01 -0.00 -0.04 3.23 2.12 1le1A12 TRP 4 HB3 -0.31 -0.01 0.14 -0.04 3.23 3.01 1le1A12 TRP 4 HD1 -0.16 -0.01 -0.18 -0.04 7.22 6.83 1le1A12 TRP 4 HE1 -0.13 -0.02 -0.12 -0.04 10.20 9.88 1le1A12 TRP 4 HE3 -1.56 -0.02 -0.24 -0.04 7.59 5.73 1le1A12 TRP 4 HZ2 -0.13 -0.00 -0.07 -0.04 7.44 7.20 1le1A12 TRP 4 HZ3 -0.38 0.00 -0.16 -0.04 7.13 6.56 1le1A12 TRP 4 HH2 -0.14 0.07 -0.07 -0.04 7.19 7.01 1le1A12 GLU 5 H -0.69 0.84 0.38 -0.55 8.60 8.58 1le1A12 GLU 5 HA -0.24 0.11 0.85 -0.75 4.29 4.25 1le1A12 GLU 5 HB2 -0.06 0.04 -0.32 -0.04 2.09 1.70 1le1A12 GLU 5 HB3 -0.13 0.03 -0.04 -0.04 1.99 1.81 1le1A12 GLU 5 HG2 -0.10 -0.01 -0.08 -0.04 2.34 2.11 1le1A12 GLU 5 HG3 -0.06 -0.00 0.08 -0.04 2.34 2.31 1le1A12 ASN 6 H -0.20 0.19 0.13 -0.55 8.53 8.10 1le1A12 ASN 6 HA -0.13 0.04 0.32 -0.75 4.76 4.24 1le1A12 ASN 6 HB2 -0.09 0.03 0.15 -0.04 2.88 2.93 1le1A12 ASN 6 HB3 -0.10 -0.01 0.02 -0.04 2.79 2.66 1le1A12 ASN 6 HD21 -0.13 0.00 0.09 -0.04 7.03 6.96 1le1A12 ASN 6 HD22 -0.10 0.00 -0.06 -0.04 7.74 7.55 1le1A12 GLY 7 H -0.84 0.03 -0.51 -0.55 8.43 6.56 1le1A12 GLY 7 HA2 -0.33 -0.03 0.26 -0.51 4.01 3.40 1le1A12 GLY 7 HA3 -0.22 0.14 0.73 -0.51 4.01 4.15 1le1A12 LYS 8 H -0.81 0.64 0.11 -0.55 8.42 7.80 1le1A12 LYS 8 HA -0.38 0.15 0.82 -0.75 4.32 4.15 1le1A12 LYS 8 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.97 1le1A12 LYS 8 HB3 -0.13 0.03 -0.08 -0.04 1.79 1.57 1le1A12 LYS 8 HG2 -0.19 0.02 -0.06 -0.04 1.46 1.20 1le1A12 LYS 8 HG3 -0.06 0.03 -0.22 -0.04 1.46 1.17 1le1A12 LYS 8 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1le1A12 LYS 8 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 1le1A12 LYS 8 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1le1A12 LYS 8 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1le1A12 TRP 9 H 0.20 0.16 0.18 -0.55 7.97 7.96 1le1A12 TRP 9 HA 0.16 0.23 0.86 -0.75 4.62 5.12 1le1A12 TRP 9 HB2 -0.22 -0.01 0.06 -0.04 3.23 3.01 1le1A12 TRP 9 HB3 0.17 0.01 -0.06 -0.04 3.23 3.31 1le1A12 TRP 9 HD1 -0.04 0.00 -0.00 -0.04 7.22 7.14 1le1A12 TRP 9 HE1 0.02 0.01 -0.05 -0.04 10.20 10.14 1le1A12 TRP 9 HE3 0.32 0.01 -0.50 -0.04 7.59 7.38 1le1A12 TRP 9 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.33 1le1A12 TRP 9 HZ3 0.19 0.15 -0.23 -0.04 7.13 7.20 1le1A12 TRP 9 HH2 0.05 0.01 -0.05 -0.04 7.19 7.16 1le1A12 THR 10 H 0.62 0.71 0.37 -0.55 8.28 9.43 1le1A12 THR 10 HA 0.50 0.09 0.73 -0.75 4.39 4.95 1le1A12 THR 10 HB 0.17 0.03 -0.12 -0.04 4.32 4.35 1le1A12 THR 10 HG23 0.12 0.03 -0.08 -0.04 1.22 1.25 1le1A12 TRP 11 H 0.07 0.12 0.16 -0.55 7.97 7.77 1le1A12 TRP 11 HA -0.50 0.27 0.76 -0.75 4.62 4.40 1le1A12 TRP 11 HB2 -1.24 -0.02 0.10 -0.04 3.23 2.03 1le1A12 TRP 11 HB3 -0.41 -0.04 0.10 -0.04 3.23 2.84 1le1A12 TRP 11 HD1 -0.20 -0.05 -0.17 -0.04 7.22 6.76 1le1A12 TRP 11 HE1 -0.15 -0.03 -0.03 -0.04 10.20 9.95 1le1A12 TRP 11 HE3 -2.23 -0.08 -0.12 -0.04 7.59 5.11 1le1A12 TRP 11 HZ2 -0.12 -0.04 0.00 -0.04 7.44 7.23 1le1A12 TRP 11 HZ3 -0.25 -0.05 -0.10 -0.04 7.13 6.69 1le1A12 TRP 11 HH2 -0.09 -0.03 -0.01 -0.04 7.19 7.02 1le1A12 LYS 12 H -0.99 0.80 0.24 -0.55 8.42 7.91 1le1A12 LYS 12 HA -0.20 0.15 0.59 -0.75 4.32 4.11 1le1A12 LYS 12 HB2 -0.19 0.02 -0.11 -0.04 1.87 1.55 1le1A12 LYS 12 HB3 -0.15 -0.02 0.00 -0.04 1.79 1.58 1le1A12 LYS 12 HG2 -0.05 0.05 -0.06 -0.04 1.46 1.36 1le1A12 LYS 12 HG3 -0.03 0.01 -0.61 -0.04 1.46 0.80 1le1A12 LYS 12 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.50 1le1A12 LYS 12 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1le1A12 LYS 12 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.88 1le1A12 LYS 12 HE3 0.04 0.01 -0.15 -0.04 2.99 2.85