============================================================================= 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 4.273 2.043 -3.971 -99.200 -91.000 TRP 6 1.040 6.252 -1.081 2.456 -99.200 -91.000 TRP6 6 1.020 4.286 0.220 2.885 -99.200 -91.000 HIS 21 0.900 -16.819 -7.578 3.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A16 GLU 13 H -0.01 0.14 0.02 -0.55 8.60 8.20 1fi0A16 GLU 13 HA -0.15 -0.08 0.18 -0.75 4.29 3.49 1fi0A16 GLU 13 HB2 -0.12 0.04 0.06 -0.04 2.09 2.03 1fi0A16 GLU 13 HB3 -0.33 -0.06 0.15 -0.04 1.99 1.71 1fi0A16 GLU 13 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1fi0A16 GLU 13 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1fi0A16 PRO 14 HA -0.04 0.16 0.48 -0.51 4.44 4.54 1fi0A16 PRO 14 HB2 0.22 0.05 0.01 -0.04 2.28 2.52 1fi0A16 PRO 14 HB3 0.08 0.08 0.11 -0.04 2.02 2.26 1fi0A16 PRO 14 HG2 0.25 0.00 0.11 -0.04 2.03 2.35 1fi0A16 PRO 14 HG3 0.13 0.11 0.09 -0.04 2.03 2.32 1fi0A16 PRO 14 HD2 0.23 0.08 0.22 -0.04 3.68 4.18 1fi0A16 PRO 14 HD3 0.07 0.17 0.17 -0.04 3.65 4.01 1fi0A16 TYR 15 H 0.10 0.21 -0.06 -0.55 8.29 7.99 1fi0A16 TYR 15 HA -0.93 0.08 0.46 -0.75 4.56 3.41 1fi0A16 TYR 15 HB2 -0.70 0.03 0.07 -0.04 3.06 2.41 1fi0A16 TYR 15 HB3 -0.03 0.07 0.12 -0.04 2.98 3.10 1fi0A16 TYR 15 HD2 -0.21 -0.01 -0.12 -0.04 7.15 6.77 1fi0A16 TYR 15 HE2 -0.09 0.07 -0.01 -0.04 6.85 6.77 1fi0A16 ASN 16 H -1.48 0.15 -0.49 -0.55 8.53 6.17 1fi0A16 ASN 16 HA -0.44 -0.02 0.30 -0.75 4.76 3.85 1fi0A16 ASN 16 HB2 -0.62 0.30 0.05 -0.04 2.88 2.57 1fi0A16 ASN 16 HB3 -0.33 0.04 0.01 -0.04 2.79 2.47 1fi0A16 ASN 16 HD21 -0.34 0.06 0.04 -0.04 7.03 6.75 1fi0A16 ASN 16 HD22 -0.12 0.02 0.01 -0.04 7.74 7.61 1fi0A16 GLU 17 H -0.41 0.30 -0.77 -0.55 8.60 7.17 1fi0A16 GLU 17 HA -0.10 0.09 0.49 -0.75 4.29 4.02 1fi0A16 GLU 17 HB2 0.06 0.23 0.23 -0.04 2.09 2.57 1fi0A16 GLU 17 HB3 0.08 -0.02 0.04 -0.04 1.99 2.06 1fi0A16 GLU 17 HG2 -0.05 0.00 0.03 -0.04 2.34 2.29 1fi0A16 GLU 17 HG3 -0.12 0.01 0.05 -0.04 2.34 2.24 1fi0A16 TRP 18 H -0.72 0.16 0.04 -0.55 7.97 6.90 1fi0A16 TRP 18 HA 0.01 0.22 0.90 -0.75 4.62 5.00 1fi0A16 TRP 18 HB2 0.02 0.02 0.01 -0.04 3.23 3.23 1fi0A16 TRP 18 HB3 0.01 0.05 -0.01 -0.04 3.23 3.24 1fi0A16 TRP 18 HD1 0.01 0.04 0.06 -0.04 7.22 7.28 1fi0A16 TRP 18 HE1 0.06 -0.02 -0.13 -0.04 10.20 10.06 1fi0A16 TRP 18 HE3 0.04 -0.01 -0.36 -0.04 7.59 7.22 1fi0A16 TRP 18 HZ2 0.10 -0.01 0.03 -0.04 7.44 7.52 1fi0A16 TRP 18 HZ3 0.04 0.03 -0.01 -0.04 7.13 7.15 1fi0A16 TRP 18 HH2 0.04 0.03 0.02 -0.04 7.19 7.24 1fi0A16 THR 19 H -1.88 0.42 0.27 -0.55 8.28 6.54 1fi0A16 THR 19 HA -0.14 0.03 0.37 -0.75 4.39 3.90 1fi0A16 THR 19 HB -0.54 0.03 -0.13 -0.04 4.32 3.64 1fi0A16 THR 19 HG23 -0.17 -0.00 -0.08 -0.04 1.22 0.92 1fi0A16 LEU 20 H -0.27 0.25 -0.39 -0.55 8.37 7.42 1fi0A16 LEU 20 HA -0.06 0.02 0.33 -0.75 4.35 3.89 1fi0A16 LEU 20 HB2 -0.11 0.22 0.01 -0.04 1.64 1.71 1fi0A16 LEU 20 HB3 -0.05 0.02 -0.03 -0.04 1.64 1.54 1fi0A16 LEU 20 HG -0.06 -0.02 0.04 -0.04 1.64 1.56 1fi0A16 LEU 20 HD13 -0.12 -0.04 -0.01 -0.04 0.93 0.71 1fi0A16 LEU 20 HD23 -0.12 -0.02 0.09 -0.04 0.89 0.81 1fi0A16 GLU 21 H 0.01 0.25 -0.29 -0.55 8.60 8.01 1fi0A16 GLU 21 HA 0.03 0.02 0.49 -0.75 4.29 4.08 1fi0A16 GLU 21 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 1fi0A16 GLU 21 HB3 0.11 0.12 0.15 -0.04 1.99 2.32 1fi0A16 GLU 21 HG2 0.07 0.00 -0.06 -0.04 2.34 2.31 1fi0A16 GLU 21 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 1fi0A16 LEU 22 H 0.10 0.37 -0.48 -0.55 8.37 7.81 1fi0A16 LEU 22 HA 0.14 0.04 0.48 -0.75 4.35 4.27 1fi0A16 LEU 22 HB2 0.49 -0.01 -0.07 -0.04 1.64 2.00 1fi0A16 LEU 22 HB3 0.18 0.11 0.26 -0.04 1.64 2.15 1fi0A16 LEU 22 HG 0.47 -0.06 -0.02 -0.04 1.64 2.00 1fi0A16 LEU 22 HD13 0.14 0.01 -0.21 -0.04 0.93 0.83 1fi0A16 LEU 22 HD23 0.15 -0.00 0.08 -0.04 0.89 1.07 1fi0A16 LEU 23 H 0.04 0.64 -0.03 -0.55 8.37 8.47 1fi0A16 LEU 23 HA 0.04 0.13 0.82 -0.75 4.35 4.59 1fi0A16 LEU 23 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 1fi0A16 LEU 23 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1fi0A16 LEU 23 HG 0.00 0.29 0.21 -0.04 1.64 2.10 1fi0A16 LEU 23 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.70 1fi0A16 LEU 23 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.59 1fi0A16 GLU 24 H 0.03 0.40 -0.10 -0.55 8.60 8.38 1fi0A16 GLU 24 HA 0.01 0.00 0.40 -0.75 4.29 3.95 1fi0A16 GLU 24 HB2 0.03 0.08 0.21 -0.04 2.09 2.37 1fi0A16 GLU 24 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1fi0A16 GLU 24 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 1fi0A16 GLU 24 HG3 0.01 -0.11 -0.23 -0.04 2.34 1.97 1fi0A16 GLU 25 H 0.04 0.20 -0.65 -0.55 8.60 7.64 1fi0A16 GLU 25 HA 0.03 0.10 0.56 -0.75 4.29 4.23 1fi0A16 GLU 25 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 1fi0A16 GLU 25 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 1fi0A16 GLU 25 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 1fi0A16 GLU 25 HG3 0.04 -0.01 -0.25 -0.04 2.34 2.08 1fi0A16 LEU 26 H 0.03 0.18 -0.27 -0.55 8.37 7.77 1fi0A16 LEU 26 HA 0.04 0.07 0.55 -0.75 4.35 4.26 1fi0A16 LEU 26 HB2 0.03 0.06 0.27 -0.04 1.64 1.96 1fi0A16 LEU 26 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 1fi0A16 LEU 26 HG 0.04 0.01 0.08 -0.04 1.64 1.73 1fi0A16 LEU 26 HD13 0.04 0.00 0.04 -0.04 0.93 0.98 1fi0A16 LEU 26 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 1fi0A16 LYS 27 H 0.02 0.64 -0.12 -0.55 8.42 8.41 1fi0A16 LYS 27 HA 0.02 0.03 0.40 -0.75 4.32 4.02 1fi0A16 LYS 27 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1fi0A16 LYS 27 HB3 0.01 0.12 0.13 -0.04 1.79 2.01 1fi0A16 LYS 27 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 1fi0A16 LYS 27 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.41 1fi0A16 LYS 27 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 1fi0A16 LYS 27 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1fi0A16 LYS 27 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1fi0A16 LYS 27 HE3 0.01 0.11 0.06 -0.04 2.99 3.12 1fi0A16 SER 28 H 0.02 0.32 -0.20 -0.55 8.46 8.06 1fi0A16 SER 28 HA 0.00 0.05 0.31 -0.75 4.49 4.10 1fi0A16 SER 28 HB2 0.02 0.11 0.09 -0.04 3.95 4.13 1fi0A16 SER 28 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1fi0A16 GLU 29 H 0.05 0.21 -0.56 -0.55 8.60 7.76 1fi0A16 GLU 29 HA 0.19 0.05 0.38 -0.75 4.29 4.16 1fi0A16 GLU 29 HB2 0.07 0.16 0.22 -0.04 2.09 2.50 1fi0A16 GLU 29 HB3 0.12 -0.03 0.03 -0.04 1.99 2.07 1fi0A16 GLU 29 HG2 0.11 -0.03 0.03 -0.04 2.34 2.41 1fi0A16 GLU 29 HG3 0.06 0.13 0.10 -0.04 2.34 2.59 1fi0A16 ALA 30 H 0.06 0.63 0.01 -0.55 8.40 8.56 1fi0A16 ALA 30 HA 0.08 -0.07 0.39 -0.75 4.34 3.99 1fi0A16 ALA 30 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1fi0A16 VAL 31 H 0.01 1.06 -0.10 -0.55 8.24 8.66 1fi0A16 VAL 31 HA -0.02 -0.01 0.36 -0.75 4.13 3.71 1fi0A16 VAL 31 HB -0.01 0.02 0.10 -0.04 2.12 2.18 1fi0A16 VAL 31 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1fi0A16 VAL 31 HG23 -0.00 -0.04 -0.04 -0.04 0.95 0.83 1fi0A16 ARG 32 H -0.05 0.28 -0.56 -0.55 8.46 7.57 1fi0A16 ARG 32 HA -0.24 -0.06 0.52 -0.75 4.34 3.82 1fi0A16 ARG 32 HB2 -0.13 0.02 0.39 -0.04 1.90 2.13 1fi0A16 ARG 32 HB3 -0.91 -0.14 0.02 -0.04 1.80 0.73 1fi0A16 ARG 32 HG2 -0.13 -0.10 0.03 -0.04 1.67 1.42 1fi0A16 ARG 32 HG3 -0.09 -0.01 0.00 -0.04 1.67 1.53 1fi0A16 ARG 32 HD2 0.02 -0.10 -0.77 -0.04 3.22 2.33 1fi0A16 ARG 32 HD3 0.06 -0.07 -0.10 -0.04 3.22 3.07 1fi0A16 HIS 33 H -0.04 0.59 -0.11 -0.55 8.41 8.31 1fi0A16 HIS 33 HA 0.00 0.14 0.68 -0.75 4.63 4.70 1fi0A16 HIS 33 HB2 0.00 -0.03 0.01 -0.04 3.26 3.21 1fi0A16 HIS 33 HB3 0.00 -0.07 0.04 -0.04 3.20 3.13 1fi0A16 HIS 33 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.85 1fi0A16 HIS 33 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62