============================================================================= 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 6.087 2.539 -3.295 -99.200 -91.000 TRP 6 1.040 5.501 -2.113 3.734 -99.200 -91.000 TRP6 6 1.020 3.864 -0.364 3.794 -99.200 -91.000 HIS 21 0.900 -17.071 -7.710 3.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A14 GLU 13 H -0.04 0.13 0.03 -0.55 8.60 8.18 1fi0A14 GLU 13 HA -0.24 -0.05 0.19 -0.75 4.29 3.43 1fi0A14 GLU 13 HB2 -0.11 0.04 0.09 -0.04 2.09 2.06 1fi0A14 GLU 13 HB3 -0.29 -0.07 0.18 -0.04 1.99 1.77 1fi0A14 GLU 13 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.30 1fi0A14 GLU 13 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1fi0A14 PRO 14 HA -0.05 0.13 0.46 -0.51 4.44 4.47 1fi0A14 PRO 14 HB2 -0.06 0.04 0.08 -0.04 2.28 2.30 1fi0A14 PRO 14 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1fi0A14 PRO 14 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 1fi0A14 PRO 14 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 1fi0A14 PRO 14 HD2 0.14 0.09 0.19 -0.04 3.68 4.06 1fi0A14 PRO 14 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 1fi0A14 TYR 15 H -0.24 0.10 -0.55 -0.55 8.29 7.05 1fi0A14 TYR 15 HA 0.17 0.16 0.81 -0.75 4.56 4.95 1fi0A14 TYR 15 HB2 0.25 -0.05 0.09 -0.04 3.06 3.31 1fi0A14 TYR 15 HB3 -0.09 0.07 -0.03 -0.04 2.98 2.89 1fi0A14 TYR 15 HD2 0.06 -0.05 -0.16 -0.04 7.15 6.96 1fi0A14 TYR 15 HE2 0.03 0.05 -0.05 -0.04 6.85 6.85 1fi0A14 ASN 16 H -0.45 0.36 -0.27 -0.55 8.53 7.63 1fi0A14 ASN 16 HA -0.31 0.05 0.34 -0.75 4.76 4.09 1fi0A14 ASN 16 HB2 -0.10 -0.04 0.09 -0.04 2.88 2.79 1fi0A14 ASN 16 HB3 -0.08 0.04 -0.01 -0.04 2.79 2.70 1fi0A14 ASN 16 HD21 -0.23 -0.02 0.10 -0.04 7.03 6.84 1fi0A14 ASN 16 HD22 -0.21 0.00 0.08 -0.04 7.74 7.57 1fi0A14 GLU 17 H 0.06 0.04 -0.35 -0.55 8.60 7.81 1fi0A14 GLU 17 HA 0.06 0.20 0.91 -0.75 4.29 4.71 1fi0A14 GLU 17 HB2 0.06 0.01 0.01 -0.04 2.09 2.13 1fi0A14 GLU 17 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1fi0A14 GLU 17 HG2 0.02 0.07 -0.09 -0.04 2.34 2.30 1fi0A14 GLU 17 HG3 0.01 -0.10 -0.29 -0.04 2.34 1.91 1fi0A14 TRP 18 H 0.31 -0.00 -0.11 -0.55 7.97 7.62 1fi0A14 TRP 18 HA 0.03 0.09 0.42 -0.75 4.62 4.41 1fi0A14 TRP 18 HB2 0.04 0.09 0.20 -0.04 3.23 3.53 1fi0A14 TRP 18 HB3 0.11 -0.11 0.28 -0.04 3.23 3.47 1fi0A14 TRP 18 HD1 0.03 0.02 0.04 -0.04 7.22 7.27 1fi0A14 TRP 18 HE1 0.02 0.03 -0.00 -0.04 10.20 10.20 1fi0A14 TRP 18 HE3 0.10 -0.07 -0.10 -0.04 7.59 7.48 1fi0A14 TRP 18 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 1fi0A14 TRP 18 HZ3 -0.00 0.01 -0.03 -0.04 7.13 7.06 1fi0A14 TRP 18 HH2 0.00 0.03 -0.02 -0.04 7.19 7.15 1fi0A14 THR 19 H 0.62 0.39 -0.04 -0.55 8.28 8.70 1fi0A14 THR 19 HA -0.25 0.06 0.44 -0.75 4.39 3.89 1fi0A14 THR 19 HB 0.28 0.07 -0.05 -0.04 4.32 4.58 1fi0A14 THR 19 HG23 0.24 0.00 0.01 -0.04 1.22 1.43 1fi0A14 LEU 20 H 0.12 0.15 -0.41 -0.55 8.37 7.68 1fi0A14 LEU 20 HA 0.01 0.03 0.37 -0.75 4.35 4.01 1fi0A14 LEU 20 HB2 0.03 0.08 0.19 -0.04 1.64 1.90 1fi0A14 LEU 20 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1fi0A14 LEU 20 HG 0.12 -0.00 0.09 -0.04 1.64 1.80 1fi0A14 LEU 20 HD13 0.04 -0.04 0.16 -0.04 0.93 1.05 1fi0A14 LEU 20 HD23 0.07 -0.02 0.01 -0.04 0.89 0.90 1fi0A14 GLU 21 H -0.08 0.56 -0.20 -0.55 8.60 8.34 1fi0A14 GLU 21 HA -0.08 0.03 0.46 -0.75 4.29 3.95 1fi0A14 GLU 21 HB2 -0.07 -0.01 0.11 -0.04 2.09 2.09 1fi0A14 GLU 21 HB3 -0.20 0.13 0.18 -0.04 1.99 2.05 1fi0A14 GLU 21 HG2 -0.15 -0.00 -0.25 -0.04 2.34 1.90 1fi0A14 GLU 21 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 1fi0A14 LEU 22 H -0.36 0.40 -0.19 -0.55 8.37 7.67 1fi0A14 LEU 22 HA -0.27 0.03 0.41 -0.75 4.35 3.77 1fi0A14 LEU 22 HB2 -0.89 0.06 0.17 -0.04 1.64 0.93 1fi0A14 LEU 22 HB3 -0.40 0.11 0.20 -0.04 1.64 1.50 1fi0A14 LEU 22 HG -0.21 -0.03 0.04 -0.04 1.64 1.39 1fi0A14 LEU 22 HD13 -0.41 -0.00 0.02 -0.04 0.93 0.50 1fi0A14 LEU 22 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 1fi0A14 LEU 23 H -0.13 0.56 -0.19 -0.55 8.37 8.06 1fi0A14 LEU 23 HA -0.06 0.01 0.45 -0.75 4.35 4.00 1fi0A14 LEU 23 HB2 -0.04 0.21 0.15 -0.04 1.64 1.92 1fi0A14 LEU 23 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.57 1fi0A14 LEU 23 HG -0.05 0.14 0.09 -0.04 1.64 1.78 1fi0A14 LEU 23 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1fi0A14 LEU 23 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 1fi0A14 GLU 24 H -0.08 0.39 -0.53 -0.55 8.60 7.83 1fi0A14 GLU 24 HA -0.03 -0.04 0.38 -0.75 4.29 3.84 1fi0A14 GLU 24 HB2 -0.07 0.33 0.17 -0.04 2.09 2.49 1fi0A14 GLU 24 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.94 1fi0A14 GLU 24 HG2 -0.03 -0.07 0.09 -0.04 2.34 2.28 1fi0A14 GLU 24 HG3 -0.06 0.23 0.34 -0.04 2.34 2.81 1fi0A14 GLU 25 H -0.06 0.46 -0.68 -0.55 8.60 7.78 1fi0A14 GLU 25 HA -0.03 0.04 0.50 -0.75 4.29 4.05 1fi0A14 GLU 25 HB2 -0.05 0.11 0.13 -0.04 2.09 2.23 1fi0A14 GLU 25 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.95 1fi0A14 GLU 25 HG2 -0.05 -0.05 -0.00 -0.04 2.34 2.19 1fi0A14 GLU 25 HG3 -0.09 0.20 0.15 -0.04 2.34 2.56 1fi0A14 LEU 26 H -0.03 0.50 -0.05 -0.55 8.37 8.25 1fi0A14 LEU 26 HA 0.00 0.07 0.59 -0.75 4.35 4.25 1fi0A14 LEU 26 HB2 -0.02 0.12 0.30 -0.04 1.64 2.00 1fi0A14 LEU 26 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.61 1fi0A14 LEU 26 HG -0.03 0.00 0.01 -0.04 1.64 1.59 1fi0A14 LEU 26 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 1fi0A14 LEU 26 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1fi0A14 LYS 27 H -0.02 0.60 -0.01 -0.55 8.42 8.45 1fi0A14 LYS 27 HA -0.00 0.02 0.38 -0.75 4.32 3.97 1fi0A14 LYS 27 HB2 -0.01 0.01 0.06 -0.04 1.87 1.88 1fi0A14 LYS 27 HB3 -0.02 0.12 0.14 -0.04 1.79 1.99 1fi0A14 LYS 27 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.28 1fi0A14 LYS 27 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1fi0A14 LYS 27 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1fi0A14 LYS 27 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1fi0A14 LYS 27 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.82 1fi0A14 LYS 27 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1fi0A14 SER 28 H -0.01 0.43 -0.24 -0.55 8.46 8.10 1fi0A14 SER 28 HA -0.02 0.02 0.33 -0.75 4.49 4.06 1fi0A14 SER 28 HB2 -0.00 0.12 0.08 -0.04 3.95 4.11 1fi0A14 SER 28 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1fi0A14 GLU 29 H 0.02 0.23 -0.55 -0.55 8.60 7.76 1fi0A14 GLU 29 HA 0.17 0.03 0.41 -0.75 4.29 4.14 1fi0A14 GLU 29 HB2 0.05 0.21 0.29 -0.04 2.09 2.59 1fi0A14 GLU 29 HB3 0.11 -0.03 0.06 -0.04 1.99 2.08 1fi0A14 GLU 29 HG2 0.04 0.20 0.15 -0.04 2.34 2.68 1fi0A14 GLU 29 HG3 0.03 -0.05 0.08 -0.04 2.34 2.35 1fi0A14 ALA 30 H 0.04 0.64 0.07 -0.55 8.40 8.61 1fi0A14 ALA 30 HA 0.07 0.11 0.38 -0.75 4.34 4.14 1fi0A14 ALA 30 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1fi0A14 VAL 31 H -0.00 1.03 -0.12 -0.55 8.24 8.60 1fi0A14 VAL 31 HA -0.02 -0.04 0.37 -0.75 4.13 3.68 1fi0A14 VAL 31 HB -0.03 0.03 0.11 -0.04 2.12 2.20 1fi0A14 VAL 31 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.80 1fi0A14 VAL 31 HG23 -0.01 -0.08 -0.07 -0.04 0.95 0.75 1fi0A14 ARG 32 H -0.08 0.34 -0.51 -0.55 8.46 7.66 1fi0A14 ARG 32 HA -0.25 -0.07 0.50 -0.75 4.34 3.78 1fi0A14 ARG 32 HB2 -0.20 0.07 0.43 -0.04 1.90 2.15 1fi0A14 ARG 32 HB3 -1.05 -0.14 0.02 -0.04 1.80 0.59 1fi0A14 ARG 32 HG2 -0.16 -0.11 0.04 -0.04 1.67 1.40 1fi0A14 ARG 32 HG3 -0.11 -0.01 0.04 -0.04 1.67 1.56 1fi0A14 ARG 32 HD2 -0.02 -0.12 -0.16 -0.04 3.22 2.88 1fi0A14 ARG 32 HD3 0.03 -0.05 -0.35 -0.04 3.22 2.80 1fi0A14 HIS 33 H -0.07 0.73 -0.12 -0.55 8.41 8.40 1fi0A14 HIS 33 HA -0.00 0.14 0.69 -0.75 4.63 4.70 1fi0A14 HIS 33 HB2 -0.00 -0.03 0.02 -0.04 3.26 3.20 1fi0A14 HIS 33 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.12 1fi0A14 HIS 33 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1fi0A14 HIS 33 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62