============================================================================= 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 0.707 5.399 3.473 -99.200 -91.000 TRP6 2 1.020 2.470 4.190 2.377 -99.200 -91.000 TRP 4 1.040 -4.205 -4.983 2.631 -99.200 -91.000 TRP6 4 1.020 -2.374 -5.446 4.110 -99.200 -91.000 TRP 9 1.040 -0.706 -0.557 4.889 -99.200 -91.000 TRP6 9 1.020 -2.891 0.427 4.968 -99.200 -91.000 TRP 11 1.040 1.313 8.800 -1.355 -99.200 -91.000 TRP6 11 1.020 0.340 9.390 0.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le1A19 SER 1 HA -0.43 -0.03 0.18 -0.75 4.49 3.46 1le1A19 SER 1 HB2 -0.13 -0.00 0.07 -0.04 3.95 3.85 1le1A19 SER 1 HB3 -0.14 0.05 -0.03 -0.04 3.93 3.77 1le1A19 TRP 2 H 0.25 0.11 0.12 -0.55 7.97 7.90 1le1A19 TRP 2 HA 0.22 0.18 0.77 -0.75 4.62 5.03 1le1A19 TRP 2 HB2 -0.14 -0.02 0.06 -0.04 3.23 3.09 1le1A19 TRP 2 HB3 0.06 -0.01 -0.08 -0.04 3.23 3.16 1le1A19 TRP 2 HD1 0.16 -0.00 -0.01 -0.04 7.22 7.32 1le1A19 TRP 2 HE1 -0.06 0.01 -0.04 -0.04 10.20 10.07 1le1A19 TRP 2 HE3 0.34 0.04 -0.45 -0.04 7.59 7.48 1le1A19 TRP 2 HZ2 -0.11 0.01 -0.04 -0.04 7.44 7.26 1le1A19 TRP 2 HZ3 0.21 0.12 -0.25 -0.04 7.13 7.16 1le1A19 TRP 2 HH2 0.04 0.02 -0.04 -0.04 7.19 7.17 1le1A19 THR 3 H 0.66 0.76 0.29 -0.55 8.28 9.44 1le1A19 THR 3 HA 0.52 0.06 0.63 -0.75 4.39 4.85 1le1A19 THR 3 HB 0.20 0.03 -0.02 -0.04 4.32 4.48 1le1A19 THR 3 HG23 0.14 0.01 -0.06 -0.04 1.22 1.27 1le1A19 TRP 4 H 0.26 0.15 0.10 -0.55 7.97 7.94 1le1A19 TRP 4 HA -0.28 0.19 0.80 -0.75 4.62 4.58 1le1A19 TRP 4 HB2 -1.32 -0.01 0.06 -0.04 3.23 1.92 1le1A19 TRP 4 HB3 -0.38 -0.01 0.16 -0.04 3.23 2.95 1le1A19 TRP 4 HD1 -0.19 -0.01 -0.11 -0.04 7.22 6.87 1le1A19 TRP 4 HE1 -0.16 -0.01 -0.07 -0.04 10.20 9.93 1le1A19 TRP 4 HE3 -1.64 -0.03 -0.28 -0.04 7.59 5.60 1le1A19 TRP 4 HZ2 -0.13 -0.01 -0.06 -0.04 7.44 7.20 1le1A19 TRP 4 HZ3 -0.26 -0.01 -0.12 -0.04 7.13 6.69 1le1A19 TRP 4 HH2 -0.11 0.03 -0.06 -0.04 7.19 7.00 1le1A19 GLU 5 H -0.30 0.79 0.27 -0.55 8.60 8.81 1le1A19 GLU 5 HA -0.12 0.06 0.77 -0.75 4.29 4.24 1le1A19 GLU 5 HB2 0.01 0.03 -0.13 -0.04 2.09 1.97 1le1A19 GLU 5 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 1le1A19 GLU 5 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 1le1A19 GLU 5 HG3 -0.08 0.02 -0.20 -0.04 2.34 2.04 1le1A19 ASN 6 H -0.21 0.17 0.05 -0.55 8.53 7.99 1le1A19 ASN 6 HA -0.22 0.01 0.33 -0.75 4.76 4.12 1le1A19 ASN 6 HB2 -0.10 0.00 0.07 -0.04 2.88 2.81 1le1A19 ASN 6 HB3 -0.12 0.06 0.01 -0.04 2.79 2.69 1le1A19 ASN 6 HD21 -0.12 0.03 0.05 -0.04 7.03 6.95 1le1A19 ASN 6 HD22 -0.07 -0.00 -0.03 -0.04 7.74 7.60 1le1A19 GLY 7 H -0.83 0.07 -0.09 -0.55 8.43 7.03 1le1A19 GLY 7 HA2 -0.42 -0.02 0.33 -0.51 4.01 3.38 1le1A19 GLY 7 HA3 -0.31 0.16 0.69 -0.51 4.01 4.04 1le1A19 LYS 8 H -0.72 0.50 -0.25 -0.55 8.42 7.39 1le1A19 LYS 8 HA -0.40 0.15 0.84 -0.75 4.32 4.16 1le1A19 LYS 8 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 1le1A19 LYS 8 HB3 -0.14 0.02 -0.13 -0.04 1.79 1.50 1le1A19 LYS 8 HG2 -0.19 0.13 -0.04 -0.04 1.46 1.31 1le1A19 LYS 8 HG3 -0.05 0.01 -0.20 -0.04 1.46 1.18 1le1A19 LYS 8 HD2 0.03 0.01 -0.02 -0.04 1.69 1.68 1le1A19 LYS 8 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1le1A19 LYS 8 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1le1A19 LYS 8 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1le1A19 TRP 9 H 0.24 0.19 0.19 -0.55 7.97 8.04 1le1A19 TRP 9 HA 0.23 0.19 0.95 -0.75 4.62 5.24 1le1A19 TRP 9 HB2 -0.14 -0.01 0.00 -0.04 3.23 3.04 1le1A19 TRP 9 HB3 0.28 0.00 -0.09 -0.04 3.23 3.38 1le1A19 TRP 9 HD1 0.07 0.01 -0.02 -0.04 7.22 7.23 1le1A19 TRP 9 HE1 0.05 0.02 -0.06 -0.04 10.20 10.16 1le1A19 TRP 9 HE3 0.36 -0.02 -0.54 -0.04 7.59 7.35 1le1A19 TRP 9 HZ2 -0.09 0.01 -0.05 -0.04 7.44 7.27 1le1A19 TRP 9 HZ3 0.19 0.09 -0.20 -0.04 7.13 7.16 1le1A19 TRP 9 HH2 0.01 0.02 -0.05 -0.04 7.19 7.13 1le1A19 THR 10 H 0.67 0.75 0.35 -0.55 8.28 9.50 1le1A19 THR 10 HA 0.56 0.07 0.73 -0.75 4.39 5.00 1le1A19 THR 10 HB 0.21 0.02 -0.05 -0.04 4.32 4.46 1le1A19 THR 10 HG23 0.16 -0.02 -0.06 -0.04 1.22 1.27 1le1A19 TRP 11 H 0.09 0.12 0.16 -0.55 7.97 7.79 1le1A19 TRP 11 HA -0.52 0.13 0.77 -0.75 4.62 4.24 1le1A19 TRP 11 HB2 -1.25 -0.04 0.09 -0.04 3.23 1.99 1le1A19 TRP 11 HB3 -0.40 -0.01 0.08 -0.04 3.23 2.86 1le1A19 TRP 11 HD1 -0.21 -0.01 -0.09 -0.04 7.22 6.87 1le1A19 TRP 11 HE1 -0.16 -0.01 -0.02 -0.04 10.20 9.98 1le1A19 TRP 11 HE3 -2.03 -0.08 -0.24 -0.04 7.59 5.20 1le1A19 TRP 11 HZ2 -0.13 -0.02 -0.00 -0.04 7.44 7.25 1le1A19 TRP 11 HZ3 -0.26 -0.08 -0.10 -0.04 7.13 6.65 1le1A19 TRP 11 HH2 -0.09 -0.03 -0.01 -0.04 7.19 7.02 1le1A19 LYS 12 H -0.97 0.78 0.26 -0.55 8.42 7.94 1le1A19 LYS 12 HA -0.21 0.10 0.47 -0.75 4.32 3.92 1le1A19 LYS 12 HB2 -0.10 0.00 -0.28 -0.04 1.87 1.45 1le1A19 LYS 12 HB3 -0.25 0.08 -0.04 -0.04 1.79 1.54 1le1A19 LYS 12 HG2 -0.14 -0.01 0.01 -0.04 1.46 1.28 1le1A19 LYS 12 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 1le1A19 LYS 12 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.54 1le1A19 LYS 12 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1le1A19 LYS 12 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1le1A19 LYS 12 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.93