============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 7.109 3.166 -2.215 -99.200 -91.000 TRP 6 1.040 5.737 -2.304 4.850 -99.200 -91.000 TRP6 6 1.020 3.788 -0.978 5.281 -99.200 -91.000 HIS 21 0.900 -16.279 -9.391 4.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A18 GLU 13 H -0.05 0.14 0.03 -0.55 8.60 8.18 1fi0A18 GLU 13 HA -0.45 -0.08 0.19 -0.75 4.29 3.20 1fi0A18 GLU 13 HB2 -0.11 0.04 0.07 -0.04 2.09 2.05 1fi0A18 GLU 13 HB3 -0.26 -0.08 0.16 -0.04 1.99 1.78 1fi0A18 GLU 13 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.31 1fi0A18 GLU 13 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 1fi0A18 PRO 14 HA -0.05 0.14 0.49 -0.51 4.44 4.51 1fi0A18 PRO 14 HB2 0.03 0.07 -0.00 -0.04 2.28 2.34 1fi0A18 PRO 14 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1fi0A18 PRO 14 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 1fi0A18 PRO 14 HG3 0.04 0.11 0.09 -0.04 2.03 2.22 1fi0A18 PRO 14 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 1fi0A18 PRO 14 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1fi0A18 TYR 15 H -0.07 0.18 -0.06 -0.55 8.29 7.79 1fi0A18 TYR 15 HA 0.07 0.14 0.45 -0.75 4.56 4.46 1fi0A18 TYR 15 HB2 -0.06 0.05 0.04 -0.04 3.06 3.04 1fi0A18 TYR 15 HB3 -0.06 0.06 0.09 -0.04 2.98 3.03 1fi0A18 TYR 15 HD2 0.03 0.00 -0.21 -0.04 7.15 6.93 1fi0A18 TYR 15 HE2 0.02 0.05 0.00 -0.04 6.85 6.88 1fi0A18 ASN 16 H -1.17 0.11 -0.39 -0.55 8.53 6.53 1fi0A18 ASN 16 HA 0.08 0.03 0.35 -0.75 4.76 4.47 1fi0A18 ASN 16 HB2 -0.30 0.27 0.12 -0.04 2.88 2.92 1fi0A18 ASN 16 HB3 -0.11 0.03 0.02 -0.04 2.79 2.70 1fi0A18 ASN 16 HD21 0.07 -0.01 0.05 -0.04 7.03 7.10 1fi0A18 ASN 16 HD22 0.15 0.04 0.02 -0.04 7.74 7.92 1fi0A18 GLU 17 H -0.05 0.28 -0.27 -0.55 8.60 8.01 1fi0A18 GLU 17 HA 0.02 0.01 0.37 -0.75 4.29 3.93 1fi0A18 GLU 17 HB2 0.04 0.16 0.09 -0.04 2.09 2.34 1fi0A18 GLU 17 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 1fi0A18 GLU 17 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 1fi0A18 GLU 17 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 1fi0A18 TRP 18 H 0.28 0.21 -0.50 -0.55 7.97 7.42 1fi0A18 TRP 18 HA 0.02 0.07 0.51 -0.75 4.62 4.47 1fi0A18 TRP 18 HB2 0.04 -0.00 0.12 -0.04 3.23 3.34 1fi0A18 TRP 18 HB3 0.08 0.09 0.23 -0.04 3.23 3.60 1fi0A18 TRP 18 HD1 0.02 -0.00 0.02 -0.04 7.22 7.22 1fi0A18 TRP 18 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 1fi0A18 TRP 18 HE3 0.07 0.06 -0.63 -0.04 7.59 7.05 1fi0A18 TRP 18 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 1fi0A18 TRP 18 HZ3 0.03 -0.02 -0.03 -0.04 7.13 7.06 1fi0A18 TRP 18 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1fi0A18 THR 19 H 0.47 0.59 0.05 -0.55 8.28 8.85 1fi0A18 THR 19 HA 0.28 0.13 0.69 -0.75 4.39 4.74 1fi0A18 THR 19 HB 0.30 -0.01 0.06 -0.04 4.32 4.63 1fi0A18 THR 19 HG23 0.39 -0.00 -0.00 -0.04 1.22 1.57 1fi0A18 LEU 20 H 0.14 0.83 0.25 -0.55 8.37 9.05 1fi0A18 LEU 20 HA 0.05 -0.01 0.38 -0.75 4.35 4.02 1fi0A18 LEU 20 HB2 0.03 0.05 0.11 -0.04 1.64 1.78 1fi0A18 LEU 20 HB3 0.02 -0.02 0.01 -0.04 1.64 1.60 1fi0A18 LEU 20 HG 0.08 0.00 0.21 -0.04 1.64 1.89 1fi0A18 LEU 20 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.65 1fi0A18 LEU 20 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1fi0A18 GLU 21 H -0.02 0.34 -0.34 -0.55 8.60 8.03 1fi0A18 GLU 21 HA -0.05 -0.00 0.40 -0.75 4.29 3.89 1fi0A18 GLU 21 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 1fi0A18 GLU 21 HB3 -0.15 0.15 0.04 -0.04 1.99 1.99 1fi0A18 GLU 21 HG2 -0.13 0.01 -0.13 -0.04 2.34 2.04 1fi0A18 GLU 21 HG3 -0.07 -0.05 0.06 -0.04 2.34 2.23 1fi0A18 LEU 22 H -0.15 0.16 -0.59 -0.55 8.37 7.24 1fi0A18 LEU 22 HA -0.25 0.01 0.39 -0.75 4.35 3.75 1fi0A18 LEU 22 HB2 -0.49 0.22 0.35 -0.04 1.64 1.68 1fi0A18 LEU 22 HB3 -0.05 0.11 0.25 -0.04 1.64 1.90 1fi0A18 LEU 22 HG -0.12 -0.04 0.05 -0.04 1.64 1.50 1fi0A18 LEU 22 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1fi0A18 LEU 22 HD23 -0.32 -0.01 0.09 -0.04 0.89 0.61 1fi0A18 LEU 23 H -0.02 0.53 -0.17 -0.55 8.37 8.16 1fi0A18 LEU 23 HA -0.01 0.06 0.62 -0.75 4.35 4.27 1fi0A18 LEU 23 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 1fi0A18 LEU 23 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 1fi0A18 LEU 23 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 1fi0A18 LEU 23 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.87 1fi0A18 LEU 23 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1fi0A18 GLU 24 H -0.03 0.48 -0.11 -0.55 8.60 8.40 1fi0A18 GLU 24 HA -0.01 -0.03 0.38 -0.75 4.29 3.87 1fi0A18 GLU 24 HB2 -0.05 0.26 0.25 -0.04 2.09 2.52 1fi0A18 GLU 24 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.96 1fi0A18 GLU 24 HG2 -0.01 0.27 0.05 -0.04 2.34 2.60 1fi0A18 GLU 24 HG3 -0.02 -0.07 -0.07 -0.04 2.34 2.14 1fi0A18 GLU 25 H -0.04 0.30 -0.88 -0.55 8.60 7.43 1fi0A18 GLU 25 HA -0.02 0.06 0.54 -0.75 4.29 4.11 1fi0A18 GLU 25 HB2 -0.05 0.19 0.10 -0.04 2.09 2.30 1fi0A18 GLU 25 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.94 1fi0A18 GLU 25 HG2 -0.05 -0.06 -0.03 -0.04 2.34 2.16 1fi0A18 GLU 25 HG3 -0.07 0.23 0.02 -0.04 2.34 2.48 1fi0A18 LEU 26 H -0.01 0.41 -0.02 -0.55 8.37 8.19 1fi0A18 LEU 26 HA 0.01 0.06 0.57 -0.75 4.35 4.24 1fi0A18 LEU 26 HB2 0.00 0.09 0.31 -0.04 1.64 2.00 1fi0A18 LEU 26 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1fi0A18 LEU 26 HG -0.01 0.08 0.12 -0.04 1.64 1.79 1fi0A18 LEU 26 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1fi0A18 LEU 26 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1fi0A18 LYS 27 H -0.00 0.64 -0.03 -0.55 8.42 8.47 1fi0A18 LYS 27 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1fi0A18 LYS 27 HB2 0.00 -0.00 0.06 -0.04 1.87 1.88 1fi0A18 LYS 27 HB3 -0.00 0.13 0.10 -0.04 1.79 1.97 1fi0A18 LYS 27 HG2 -0.00 -0.02 -0.10 -0.04 1.46 1.29 1fi0A18 LYS 27 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1fi0A18 LYS 27 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1fi0A18 LYS 27 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1fi0A18 LYS 27 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1fi0A18 LYS 27 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1fi0A18 SER 28 H -0.00 0.34 -0.35 -0.55 8.46 7.90 1fi0A18 SER 28 HA -0.01 0.03 0.34 -0.75 4.49 4.08 1fi0A18 SER 28 HB2 -0.00 0.15 0.11 -0.04 3.95 4.17 1fi0A18 SER 28 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1fi0A18 GLU 29 H 0.03 0.30 -0.38 -0.55 8.60 8.00 1fi0A18 GLU 29 HA 0.15 0.02 0.39 -0.75 4.29 4.10 1fi0A18 GLU 29 HB2 0.06 0.06 0.19 -0.04 2.09 2.36 1fi0A18 GLU 29 HB3 0.06 0.13 0.24 -0.04 1.99 2.38 1fi0A18 GLU 29 HG2 0.15 0.02 -0.12 -0.04 2.34 2.35 1fi0A18 GLU 29 HG3 0.17 -0.03 0.04 -0.04 2.34 2.48 1fi0A18 ALA 30 H 0.05 0.68 -0.01 -0.55 8.40 8.57 1fi0A18 ALA 30 HA 0.07 0.12 0.39 -0.75 4.34 4.16 1fi0A18 ALA 30 HB3 0.02 0.00 0.12 -0.04 1.41 1.52 1fi0A18 VAL 31 H 0.00 0.97 -0.10 -0.55 8.24 8.56 1fi0A18 VAL 31 HA -0.02 -0.05 0.38 -0.75 4.13 3.69 1fi0A18 VAL 31 HB -0.03 0.05 0.17 -0.04 2.12 2.27 1fi0A18 VAL 31 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.83 1fi0A18 VAL 31 HG23 -0.01 -0.06 -0.03 -0.04 0.95 0.81 1fi0A18 ARG 32 H -0.07 0.39 -0.49 -0.55 8.46 7.74 1fi0A18 ARG 32 HA -0.24 -0.06 0.49 -0.75 4.34 3.77 1fi0A18 ARG 32 HB2 -0.18 0.06 0.37 -0.04 1.90 2.11 1fi0A18 ARG 32 HB3 -0.96 -0.13 0.02 -0.04 1.80 0.69 1fi0A18 ARG 32 HG2 -0.15 -0.10 0.02 -0.04 1.67 1.40 1fi0A18 ARG 32 HG3 -0.10 0.00 -0.01 -0.04 1.67 1.52 1fi0A18 ARG 32 HD2 0.00 -0.08 -0.86 -0.04 3.22 2.24 1fi0A18 ARG 32 HD3 0.04 -0.06 -0.09 -0.04 3.22 3.07 1fi0A18 HIS 33 H -0.06 0.71 -0.12 -0.55 8.41 8.39 1fi0A18 HIS 33 HA -0.00 0.14 0.69 -0.75 4.63 4.70 1fi0A18 HIS 33 HB2 -0.00 -0.02 0.03 -0.04 3.26 3.23 1fi0A18 HIS 33 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.12 1fi0A18 HIS 33 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1fi0A18 HIS 33 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62