============================================================================= 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 7.018 3.173 -2.580 -99.200 -91.000 TRP 6 1.040 4.709 -1.819 4.427 -99.200 -91.000 TRP6 6 1.020 2.843 -0.314 4.397 -99.200 -91.000 HIS 21 0.900 -16.524 -8.641 4.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A1 GLU 13 H -0.03 0.14 0.02 -0.55 8.60 8.18 1fi0A1 GLU 13 HA -0.26 -0.07 0.19 -0.75 4.29 3.39 1fi0A1 GLU 13 HB2 -0.10 0.04 0.08 -0.04 2.09 2.07 1fi0A1 GLU 13 HB3 -0.27 -0.08 0.17 -0.04 1.99 1.76 1fi0A1 GLU 13 HG2 0.04 -0.02 0.06 -0.04 2.34 2.38 1fi0A1 GLU 13 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1fi0A1 PRO 14 HA -0.06 0.14 0.48 -0.51 4.44 4.50 1fi0A1 PRO 14 HB2 0.03 0.06 0.00 -0.04 2.28 2.33 1fi0A1 PRO 14 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1fi0A1 PRO 14 HG2 0.09 0.00 0.11 -0.04 2.03 2.20 1fi0A1 PRO 14 HG3 0.03 0.11 0.09 -0.04 2.03 2.23 1fi0A1 PRO 14 HD2 0.13 0.08 0.22 -0.04 3.68 4.07 1fi0A1 PRO 14 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 1fi0A1 TYR 15 H 0.02 0.19 -0.05 -0.55 8.29 7.91 1fi0A1 TYR 15 HA 0.10 0.11 0.41 -0.75 4.56 4.42 1fi0A1 TYR 15 HB2 -0.03 0.05 0.04 -0.04 3.06 3.07 1fi0A1 TYR 15 HB3 -0.07 0.06 0.10 -0.04 2.98 3.04 1fi0A1 TYR 15 HD2 0.04 0.00 -0.19 -0.04 7.15 6.96 1fi0A1 TYR 15 HE2 0.02 0.06 -0.00 -0.04 6.85 6.89 1fi0A1 ASN 16 H -1.33 0.11 -0.47 -0.55 8.53 6.30 1fi0A1 ASN 16 HA 0.02 0.03 0.34 -0.75 4.76 4.39 1fi0A1 ASN 16 HB2 -0.65 -0.03 0.10 -0.04 2.88 2.26 1fi0A1 ASN 16 HB3 -0.25 0.13 0.09 -0.04 2.79 2.72 1fi0A1 ASN 16 HD21 0.08 -0.04 0.05 -0.04 7.03 7.08 1fi0A1 ASN 16 HD22 0.03 0.04 0.02 -0.04 7.74 7.78 1fi0A1 GLU 17 H -0.07 0.28 -0.30 -0.55 8.60 7.97 1fi0A1 GLU 17 HA 0.01 0.02 0.45 -0.75 4.29 4.01 1fi0A1 GLU 17 HB2 0.04 0.15 0.11 -0.04 2.09 2.34 1fi0A1 GLU 17 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1fi0A1 GLU 17 HG2 -0.02 0.00 0.03 -0.04 2.34 2.32 1fi0A1 GLU 17 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 1fi0A1 TRP 18 H 0.27 0.22 -0.36 -0.55 7.97 7.56 1fi0A1 TRP 18 HA 0.02 0.08 0.50 -0.75 4.62 4.45 1fi0A1 TRP 18 HB2 0.03 0.01 0.10 -0.04 3.23 3.32 1fi0A1 TRP 18 HB3 0.08 0.03 0.26 -0.04 3.23 3.56 1fi0A1 TRP 18 HD1 0.02 0.00 0.00 -0.04 7.22 7.21 1fi0A1 TRP 18 HE1 0.02 0.01 -0.02 -0.04 10.20 10.18 1fi0A1 TRP 18 HE3 0.08 0.02 -0.24 -0.04 7.59 7.41 1fi0A1 TRP 18 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.41 1fi0A1 TRP 18 HZ3 0.03 -0.02 -0.04 -0.04 7.13 7.07 1fi0A1 TRP 18 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 1fi0A1 THR 19 H 0.53 0.74 0.06 -0.55 8.28 9.06 1fi0A1 THR 19 HA -0.03 0.07 0.48 -0.75 4.39 4.16 1fi0A1 THR 19 HB 0.27 0.02 0.07 -0.04 4.32 4.63 1fi0A1 THR 19 HG23 0.35 -0.00 0.00 -0.04 1.22 1.52 1fi0A1 LEU 20 H 0.10 0.61 0.02 -0.55 8.37 8.55 1fi0A1 LEU 20 HA 0.01 0.00 0.38 -0.75 4.35 3.99 1fi0A1 LEU 20 HB2 0.01 0.12 0.26 -0.04 1.64 1.99 1fi0A1 LEU 20 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.63 1fi0A1 LEU 20 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1fi0A1 LEU 20 HD13 0.08 0.03 0.08 -0.04 0.93 1.07 1fi0A1 LEU 20 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.71 1fi0A1 GLU 21 H -0.06 0.39 -0.14 -0.55 8.60 8.24 1fi0A1 GLU 21 HA -0.08 -0.02 0.36 -0.75 4.29 3.81 1fi0A1 GLU 21 HB2 -0.07 -0.00 0.17 -0.04 2.09 2.15 1fi0A1 GLU 21 HB3 -0.16 0.15 0.10 -0.04 1.99 2.04 1fi0A1 GLU 21 HG2 -0.13 -0.00 -0.05 -0.04 2.34 2.12 1fi0A1 GLU 21 HG3 -0.07 -0.04 0.08 -0.04 2.34 2.26 1fi0A1 LEU 22 H -0.27 0.15 -0.91 -0.55 8.37 6.80 1fi0A1 LEU 22 HA -0.36 0.00 0.47 -0.75 4.35 3.71 1fi0A1 LEU 22 HB2 -0.56 0.05 0.47 -0.04 1.64 1.56 1fi0A1 LEU 22 HB3 -0.42 -0.10 0.08 -0.04 1.64 1.16 1fi0A1 LEU 22 HG -2.96 -0.10 -0.01 -0.04 1.64 -1.47 1fi0A1 LEU 22 HD13 -0.46 -0.03 0.04 -0.04 0.93 0.44 1fi0A1 LEU 22 HD23 -1.00 -0.07 0.01 -0.04 0.89 -0.21 1fi0A1 LEU 23 H -0.11 0.81 0.14 -0.55 8.37 8.66 1fi0A1 LEU 23 HA -0.05 0.01 0.52 -0.75 4.35 4.08 1fi0A1 LEU 23 HB2 -0.02 0.17 0.22 -0.04 1.64 1.97 1fi0A1 LEU 23 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 1fi0A1 LEU 23 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 1fi0A1 LEU 23 HD13 0.01 -0.02 0.05 -0.04 0.93 0.92 1fi0A1 LEU 23 HD23 -0.02 0.09 -0.01 -0.04 0.89 0.91 1fi0A1 GLU 24 H -0.07 0.57 -0.28 -0.55 8.60 8.28 1fi0A1 GLU 24 HA -0.03 -0.04 0.35 -0.75 4.29 3.82 1fi0A1 GLU 24 HB2 -0.07 0.40 0.15 -0.04 2.09 2.52 1fi0A1 GLU 24 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.92 1fi0A1 GLU 24 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.23 1fi0A1 GLU 24 HG3 -0.05 0.30 -0.07 -0.04 2.34 2.49 1fi0A1 GLU 25 H -0.07 0.38 -0.84 -0.55 8.60 7.52 1fi0A1 GLU 25 HA -0.03 0.05 0.54 -0.75 4.29 4.10 1fi0A1 GLU 25 HB2 -0.07 0.18 0.14 -0.04 2.09 2.30 1fi0A1 GLU 25 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 1fi0A1 GLU 25 HG2 -0.06 -0.06 0.00 -0.04 2.34 2.18 1fi0A1 GLU 25 HG3 -0.10 0.18 0.09 -0.04 2.34 2.47 1fi0A1 LEU 26 H -0.04 0.48 -0.02 -0.55 8.37 8.26 1fi0A1 LEU 26 HA 0.00 0.06 0.56 -0.75 4.35 4.22 1fi0A1 LEU 26 HB2 -0.02 0.12 0.31 -0.04 1.64 2.02 1fi0A1 LEU 26 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1fi0A1 LEU 26 HG -0.03 0.07 0.08 -0.04 1.64 1.72 1fi0A1 LEU 26 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1fi0A1 LEU 26 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1fi0A1 LYS 27 H -0.01 0.59 -0.02 -0.55 8.42 8.42 1fi0A1 LYS 27 HA 0.00 0.03 0.38 -0.75 4.32 3.97 1fi0A1 LYS 27 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 1fi0A1 LYS 27 HB3 -0.01 0.12 0.10 -0.04 1.79 1.95 1fi0A1 LYS 27 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1fi0A1 LYS 27 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1fi0A1 LYS 27 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1fi0A1 LYS 27 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1fi0A1 LYS 27 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.84 1fi0A1 LYS 27 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1fi0A1 SER 28 H -0.01 0.38 -0.29 -0.55 8.46 7.99 1fi0A1 SER 28 HA -0.02 0.03 0.34 -0.75 4.49 4.08 1fi0A1 SER 28 HB2 -0.01 0.11 0.11 -0.04 3.95 4.12 1fi0A1 SER 28 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 1fi0A1 GLU 29 H 0.02 0.30 -0.44 -0.55 8.60 7.94 1fi0A1 GLU 29 HA 0.13 0.03 0.39 -0.75 4.29 4.09 1fi0A1 GLU 29 HB2 0.05 0.16 0.28 -0.04 2.09 2.53 1fi0A1 GLU 29 HB3 0.10 -0.06 0.05 -0.04 1.99 2.05 1fi0A1 GLU 29 HG2 0.03 0.23 0.17 -0.04 2.34 2.73 1fi0A1 GLU 29 HG3 0.03 -0.06 0.07 -0.04 2.34 2.33 1fi0A1 ALA 30 H 0.04 0.72 0.01 -0.55 8.40 8.63 1fi0A1 ALA 30 HA 0.07 -0.06 0.38 -0.75 4.34 3.98 1fi0A1 ALA 30 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1fi0A1 VAL 31 H -0.00 0.94 -0.13 -0.55 8.24 8.49 1fi0A1 VAL 31 HA -0.02 -0.01 0.39 -0.75 4.13 3.72 1fi0A1 VAL 31 HB -0.03 0.05 0.15 -0.04 2.12 2.25 1fi0A1 VAL 31 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.83 1fi0A1 VAL 31 HG23 -0.01 -0.07 -0.05 -0.04 0.95 0.78 1fi0A1 ARG 32 H -0.07 0.33 -0.50 -0.55 8.46 7.66 1fi0A1 ARG 32 HA -0.26 -0.06 0.49 -0.75 4.34 3.75 1fi0A1 ARG 32 HB2 -0.15 0.04 0.38 -0.04 1.90 2.13 1fi0A1 ARG 32 HB3 -0.89 -0.14 0.04 -0.04 1.80 0.77 1fi0A1 ARG 32 HG2 -0.14 -0.10 0.03 -0.04 1.67 1.41 1fi0A1 ARG 32 HG3 -0.11 0.01 0.01 -0.04 1.67 1.54 1fi0A1 ARG 32 HD2 -0.01 -0.10 -0.75 -0.04 3.22 2.32 1fi0A1 ARG 32 HD3 0.04 -0.07 -0.08 -0.04 3.22 3.07 1fi0A1 HIS 33 H -0.06 0.40 -0.35 -0.55 8.41 7.85 1fi0A1 HIS 33 HA -0.00 0.12 0.62 -0.75 4.63 4.61 1fi0A1 HIS 33 HB2 -0.00 -0.02 0.01 -0.04 3.26 3.21 1fi0A1 HIS 33 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.11 1fi0A1 HIS 33 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1fi0A1 HIS 33 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.60