============================================================================= 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 6.525 3.038 -2.419 -99.200 -91.000 TRP 6 1.040 6.360 -1.988 4.849 -99.200 -91.000 TRP6 6 1.020 4.326 -0.871 5.451 -99.200 -91.000 HIS 21 0.900 -16.778 -8.526 3.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A20 GLU 13 H -0.06 0.14 0.01 -0.55 8.60 8.14 1fi0A20 GLU 13 HA -0.26 -0.06 0.18 -0.75 4.29 3.40 1fi0A20 GLU 13 HB2 -0.15 0.02 0.10 -0.04 2.09 2.02 1fi0A20 GLU 13 HB3 -0.34 -0.06 0.14 -0.04 1.99 1.69 1fi0A20 GLU 13 HG2 0.10 -0.00 0.06 -0.04 2.34 2.45 1fi0A20 GLU 13 HG3 0.00 0.03 0.05 -0.04 2.34 2.39 1fi0A20 PRO 14 HA -0.10 0.13 0.48 -0.51 4.44 4.45 1fi0A20 PRO 14 HB2 0.02 0.06 -0.01 -0.04 2.28 2.30 1fi0A20 PRO 14 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1fi0A20 PRO 14 HG2 0.07 0.00 0.10 -0.04 2.03 2.16 1fi0A20 PRO 14 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 1fi0A20 PRO 14 HD2 0.08 0.09 0.22 -0.04 3.68 4.02 1fi0A20 PRO 14 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1fi0A20 TYR 15 H -0.08 0.19 -0.10 -0.55 8.29 7.76 1fi0A20 TYR 15 HA 0.10 0.10 0.37 -0.75 4.56 4.37 1fi0A20 TYR 15 HB2 -0.05 0.03 0.03 -0.04 3.06 3.03 1fi0A20 TYR 15 HB3 -0.08 0.06 0.09 -0.04 2.98 3.02 1fi0A20 TYR 15 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 1fi0A20 TYR 15 HE2 0.01 0.05 -0.01 -0.04 6.85 6.86 1fi0A20 ASN 16 H -0.87 0.22 -0.65 -0.55 8.53 6.68 1fi0A20 ASN 16 HA 0.08 0.00 0.34 -0.75 4.76 4.44 1fi0A20 ASN 16 HB2 -0.17 0.05 0.12 -0.04 2.88 2.85 1fi0A20 ASN 16 HB3 -0.07 0.00 0.03 -0.04 2.79 2.72 1fi0A20 ASN 16 HD21 0.00 -0.08 0.02 -0.04 7.03 6.94 1fi0A20 ASN 16 HD22 -0.21 0.02 0.03 -0.04 7.74 7.53 1fi0A20 GLU 17 H -0.00 0.31 -0.17 -0.55 8.60 8.19 1fi0A20 GLU 17 HA 0.03 0.00 0.39 -0.75 4.29 3.97 1fi0A20 GLU 17 HB2 0.06 0.10 0.09 -0.04 2.09 2.30 1fi0A20 GLU 17 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1fi0A20 GLU 17 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 1fi0A20 GLU 17 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.33 1fi0A20 TRP 18 H 0.30 0.27 -0.39 -0.55 7.97 7.61 1fi0A20 TRP 18 HA 0.03 0.08 0.51 -0.75 4.62 4.48 1fi0A20 TRP 18 HB2 0.05 -0.04 0.10 -0.04 3.23 3.31 1fi0A20 TRP 18 HB3 0.10 0.06 0.22 -0.04 3.23 3.57 1fi0A20 TRP 18 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 1fi0A20 TRP 18 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 1fi0A20 TRP 18 HE3 0.06 0.05 -0.75 -0.04 7.59 6.91 1fi0A20 TRP 18 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1fi0A20 TRP 18 HZ3 0.02 -0.02 -0.04 -0.04 7.13 7.05 1fi0A20 TRP 18 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1fi0A20 THR 19 H 0.49 0.55 0.03 -0.55 8.28 8.80 1fi0A20 THR 19 HA 0.35 0.15 0.71 -0.75 4.39 4.85 1fi0A20 THR 19 HB 0.30 0.00 0.02 -0.04 4.32 4.60 1fi0A20 THR 19 HG23 0.39 0.00 -0.01 -0.04 1.22 1.56 1fi0A20 LEU 20 H 0.17 0.73 0.26 -0.55 8.37 8.99 1fi0A20 LEU 20 HA 0.07 -0.00 0.38 -0.75 4.35 4.04 1fi0A20 LEU 20 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 1fi0A20 LEU 20 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1fi0A20 LEU 20 HG 0.10 0.00 0.23 -0.04 1.64 1.93 1fi0A20 LEU 20 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1fi0A20 LEU 20 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 1fi0A20 GLU 21 H 0.00 0.33 -0.36 -0.55 8.60 8.03 1fi0A20 GLU 21 HA -0.04 -0.00 0.43 -0.75 4.29 3.93 1fi0A20 GLU 21 HB2 -0.05 -0.01 0.13 -0.04 2.09 2.13 1fi0A20 GLU 21 HB3 -0.13 0.19 0.04 -0.04 1.99 2.05 1fi0A20 GLU 21 HG2 -0.12 -0.01 -0.09 -0.04 2.34 2.09 1fi0A20 GLU 21 HG3 -0.06 -0.05 0.08 -0.04 2.34 2.26 1fi0A20 LEU 22 H -0.08 0.22 -0.66 -0.55 8.37 7.31 1fi0A20 LEU 22 HA -0.18 0.03 0.45 -0.75 4.35 3.90 1fi0A20 LEU 22 HB2 -0.33 0.18 0.32 -0.04 1.64 1.76 1fi0A20 LEU 22 HB3 0.01 0.10 0.23 -0.04 1.64 1.94 1fi0A20 LEU 22 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 1fi0A20 LEU 22 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1fi0A20 LEU 22 HD23 -0.24 -0.00 0.11 -0.04 0.89 0.72 1fi0A20 LEU 23 H -0.00 0.52 -0.21 -0.55 8.37 8.13 1fi0A20 LEU 23 HA 0.01 0.10 0.74 -0.75 4.35 4.44 1fi0A20 LEU 23 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 1fi0A20 LEU 23 HB3 0.02 -0.07 0.05 -0.04 1.64 1.61 1fi0A20 LEU 23 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 1fi0A20 LEU 23 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.80 1fi0A20 LEU 23 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.86 1fi0A20 GLU 24 H -0.02 0.40 -0.11 -0.55 8.60 8.33 1fi0A20 GLU 24 HA -0.00 -0.01 0.37 -0.75 4.29 3.90 1fi0A20 GLU 24 HB2 -0.03 0.28 0.24 -0.04 2.09 2.54 1fi0A20 GLU 24 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1fi0A20 GLU 24 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1fi0A20 GLU 24 HG3 -0.01 0.22 -0.14 -0.04 2.34 2.37 1fi0A20 GLU 25 H -0.02 0.24 -0.73 -0.55 8.60 7.53 1fi0A20 GLU 25 HA -0.01 0.09 0.57 -0.75 4.29 4.19 1fi0A20 GLU 25 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 1fi0A20 GLU 25 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 1fi0A20 GLU 25 HG2 -0.03 0.09 -0.02 -0.04 2.34 2.34 1fi0A20 GLU 25 HG3 -0.01 -0.04 -0.18 -0.04 2.34 2.06 1fi0A20 LEU 26 H -0.00 0.26 -0.15 -0.55 8.37 7.93 1fi0A20 LEU 26 HA 0.02 0.06 0.52 -0.75 4.35 4.20 1fi0A20 LEU 26 HB2 0.01 0.08 0.30 -0.04 1.64 1.99 1fi0A20 LEU 26 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 1fi0A20 LEU 26 HG 0.00 0.06 0.12 -0.04 1.64 1.78 1fi0A20 LEU 26 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1fi0A20 LEU 26 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1fi0A20 LYS 27 H 0.01 0.62 -0.14 -0.55 8.42 8.35 1fi0A20 LYS 27 HA 0.01 0.02 0.39 -0.75 4.32 3.99 1fi0A20 LYS 27 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1fi0A20 LYS 27 HB3 0.00 0.13 0.11 -0.04 1.79 2.00 1fi0A20 LYS 27 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.28 1fi0A20 LYS 27 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 1fi0A20 LYS 27 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1fi0A20 LYS 27 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1fi0A20 LYS 27 HE2 -0.00 -0.00 -0.08 -0.04 2.99 2.85 1fi0A20 LYS 27 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1fi0A20 SER 28 H 0.00 0.32 -0.25 -0.55 8.46 7.99 1fi0A20 SER 28 HA -0.01 0.03 0.30 -0.75 4.49 4.06 1fi0A20 SER 28 HB2 0.01 0.17 0.08 -0.04 3.95 4.16 1fi0A20 SER 28 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.91 1fi0A20 GLU 29 H 0.03 0.22 -0.67 -0.55 8.60 7.64 1fi0A20 GLU 29 HA 0.17 0.04 0.40 -0.75 4.29 4.15 1fi0A20 GLU 29 HB2 0.07 0.04 0.15 -0.04 2.09 2.31 1fi0A20 GLU 29 HB3 0.06 0.23 0.26 -0.04 1.99 2.51 1fi0A20 GLU 29 HG2 0.17 -0.03 -0.15 -0.04 2.34 2.29 1fi0A20 GLU 29 HG3 0.11 -0.02 0.02 -0.04 2.34 2.42 1fi0A20 ALA 30 H 0.05 0.57 0.07 -0.55 8.40 8.54 1fi0A20 ALA 30 HA 0.08 -0.06 0.40 -0.75 4.34 4.01 1fi0A20 ALA 30 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 1fi0A20 VAL 31 H 0.00 0.98 -0.08 -0.55 8.24 8.59 1fi0A20 VAL 31 HA -0.02 -0.00 0.36 -0.75 4.13 3.71 1fi0A20 VAL 31 HB -0.02 0.01 0.06 -0.04 2.12 2.13 1fi0A20 VAL 31 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.83 1fi0A20 VAL 31 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.83 1fi0A20 ARG 32 H -0.08 0.21 -0.67 -0.55 8.46 7.37 1fi0A20 ARG 32 HA -0.25 -0.05 0.54 -0.75 4.34 3.82 1fi0A20 ARG 32 HB2 -0.18 0.03 0.42 -0.04 1.90 2.13 1fi0A20 ARG 32 HB3 -1.01 -0.15 0.03 -0.04 1.80 0.62 1fi0A20 ARG 32 HG2 -0.15 -0.11 0.03 -0.04 1.67 1.40 1fi0A20 ARG 32 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.54 1fi0A20 ARG 32 HD2 0.01 -0.10 -0.78 -0.04 3.22 2.31 1fi0A20 ARG 32 HD3 0.05 -0.08 -0.09 -0.04 3.22 3.06 1fi0A20 HIS 33 H -0.07 0.53 -0.13 -0.55 8.41 8.20 1fi0A20 HIS 33 HA 0.00 0.13 0.65 -0.75 4.63 4.66 1fi0A20 HIS 33 HB2 0.00 -0.03 0.02 -0.04 3.26 3.21 1fi0A20 HIS 33 HB3 0.00 -0.07 0.04 -0.04 3.20 3.13 1fi0A20 HIS 33 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1fi0A20 HIS 33 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.62