============================================================================= 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 6.505 2.682 -2.821 -99.200 -91.000 TRP 6 1.040 6.381 -2.018 4.616 -99.200 -91.000 TRP6 6 1.020 4.502 -0.590 5.038 -99.200 -91.000 HIS 21 0.900 -16.380 -9.214 4.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A13 GLU 13 H -0.04 0.14 0.02 -0.55 8.60 8.17 1fi0A13 GLU 13 HA -0.24 -0.06 0.19 -0.75 4.29 3.43 1fi0A13 GLU 13 HB2 -0.14 0.04 0.09 -0.04 2.09 2.04 1fi0A13 GLU 13 HB3 -0.36 -0.07 0.16 -0.04 1.99 1.68 1fi0A13 GLU 13 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 1fi0A13 GLU 13 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1fi0A13 PRO 14 HA -0.06 0.15 0.47 -0.51 4.44 4.49 1fi0A13 PRO 14 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1fi0A13 PRO 14 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 1fi0A13 PRO 14 HG2 0.07 0.02 0.05 -0.04 2.03 2.12 1fi0A13 PRO 14 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 1fi0A13 PRO 14 HD2 0.13 0.09 0.21 -0.04 3.68 4.07 1fi0A13 PRO 14 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 1fi0A13 TYR 15 H -0.19 0.17 -0.30 -0.55 8.29 7.41 1fi0A13 TYR 15 HA 0.16 0.11 0.61 -0.75 4.56 4.68 1fi0A13 TYR 15 HB2 0.08 -0.02 0.07 -0.04 3.06 3.15 1fi0A13 TYR 15 HB3 -0.09 0.09 0.05 -0.04 2.98 3.00 1fi0A13 TYR 15 HD2 0.03 -0.04 -0.20 -0.04 7.15 6.90 1fi0A13 TYR 15 HE2 0.01 0.06 -0.03 -0.04 6.85 6.85 1fi0A13 ASN 16 H -0.65 0.33 -0.42 -0.55 8.53 7.25 1fi0A13 ASN 16 HA -0.10 0.04 0.31 -0.75 4.76 4.25 1fi0A13 ASN 16 HB2 -0.15 0.04 0.04 -0.04 2.88 2.77 1fi0A13 ASN 16 HB3 -0.09 0.02 0.04 -0.04 2.79 2.72 1fi0A13 ASN 16 HD21 -0.28 -0.04 0.05 -0.04 7.03 6.72 1fi0A13 ASN 16 HD22 -0.34 0.01 0.05 -0.04 7.74 7.42 1fi0A13 GLU 17 H 0.06 0.06 -0.81 -0.55 8.60 7.36 1fi0A13 GLU 17 HA 0.05 0.17 0.90 -0.75 4.29 4.65 1fi0A13 GLU 17 HB2 0.07 0.05 0.04 -0.04 2.09 2.20 1fi0A13 GLU 17 HB3 0.04 0.03 0.03 -0.04 1.99 2.04 1fi0A13 GLU 17 HG2 0.01 0.06 -0.11 -0.04 2.34 2.26 1fi0A13 GLU 17 HG3 -0.00 -0.08 -0.25 -0.04 2.34 1.97 1fi0A13 TRP 18 H 0.32 0.04 0.09 -0.55 7.97 7.86 1fi0A13 TRP 18 HA 0.03 0.12 0.52 -0.75 4.62 4.54 1fi0A13 TRP 18 HB2 0.05 0.06 0.16 -0.04 3.23 3.46 1fi0A13 TRP 18 HB3 0.11 -0.09 0.23 -0.04 3.23 3.43 1fi0A13 TRP 18 HD1 0.03 0.02 0.03 -0.04 7.22 7.25 1fi0A13 TRP 18 HE1 0.02 0.02 0.01 -0.04 10.20 10.21 1fi0A13 TRP 18 HE3 0.07 0.02 -0.76 -0.04 7.59 6.87 1fi0A13 TRP 18 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 1fi0A13 TRP 18 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.07 1fi0A13 TRP 18 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1fi0A13 THR 19 H 0.51 0.57 0.02 -0.55 8.28 8.83 1fi0A13 THR 19 HA 0.30 0.18 0.74 -0.75 4.39 4.86 1fi0A13 THR 19 HB 0.35 0.04 -0.07 -0.04 4.32 4.60 1fi0A13 THR 19 HG23 0.34 0.01 0.01 -0.04 1.22 1.53 1fi0A13 LEU 20 H 0.18 0.20 -0.26 -0.55 8.37 7.94 1fi0A13 LEU 20 HA 0.07 0.05 0.41 -0.75 4.35 4.13 1fi0A13 LEU 20 HB2 0.06 0.08 0.23 -0.04 1.64 1.97 1fi0A13 LEU 20 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 1fi0A13 LEU 20 HG 0.06 0.15 0.21 -0.04 1.64 2.01 1fi0A13 LEU 20 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 1fi0A13 LEU 20 HD23 0.19 -0.06 -0.09 -0.04 0.89 0.89 1fi0A13 GLU 21 H -0.01 0.32 -0.35 -0.55 8.60 8.02 1fi0A13 GLU 21 HA -0.04 0.03 0.39 -0.75 4.29 3.92 1fi0A13 GLU 21 HB2 -0.06 0.10 0.14 -0.04 2.09 2.23 1fi0A13 GLU 21 HB3 -0.17 0.09 0.02 -0.04 1.99 1.89 1fi0A13 GLU 21 HG2 -0.11 -0.02 -0.11 -0.04 2.34 2.06 1fi0A13 GLU 21 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.26 1fi0A13 LEU 22 H -0.12 0.16 -0.60 -0.55 8.37 7.26 1fi0A13 LEU 22 HA -0.15 0.05 0.37 -0.75 4.35 3.86 1fi0A13 LEU 22 HB2 -0.05 0.29 0.21 -0.04 1.64 2.05 1fi0A13 LEU 22 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.53 1fi0A13 LEU 22 HG -0.53 -0.01 0.14 -0.04 1.64 1.20 1fi0A13 LEU 22 HD13 -0.24 -0.01 0.04 -0.04 0.93 0.68 1fi0A13 LEU 22 HD23 -0.59 0.00 0.01 -0.04 0.89 0.27 1fi0A13 LEU 23 H -0.01 0.38 -0.23 -0.55 8.37 7.96 1fi0A13 LEU 23 HA -0.00 0.09 0.62 -0.75 4.35 4.30 1fi0A13 LEU 23 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 1fi0A13 LEU 23 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 1fi0A13 LEU 23 HG 0.02 -0.01 0.02 -0.04 1.64 1.64 1fi0A13 LEU 23 HD13 0.04 0.07 -0.07 -0.04 0.93 0.92 1fi0A13 LEU 23 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1fi0A13 GLU 24 H -0.02 0.48 -0.15 -0.55 8.60 8.36 1fi0A13 GLU 24 HA -0.00 -0.02 0.38 -0.75 4.29 3.89 1fi0A13 GLU 24 HB2 -0.03 0.22 0.25 -0.04 2.09 2.49 1fi0A13 GLU 24 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1fi0A13 GLU 24 HG2 -0.00 0.18 0.05 -0.04 2.34 2.53 1fi0A13 GLU 24 HG3 -0.01 -0.09 -0.14 -0.04 2.34 2.06 1fi0A13 GLU 25 H -0.03 0.31 -0.77 -0.55 8.60 7.56 1fi0A13 GLU 25 HA -0.01 0.08 0.61 -0.75 4.29 4.21 1fi0A13 GLU 25 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1fi0A13 GLU 25 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 1fi0A13 GLU 25 HG2 -0.05 0.10 0.13 -0.04 2.34 2.47 1fi0A13 GLU 25 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1fi0A13 LEU 26 H -0.01 0.44 -0.17 -0.55 8.37 8.09 1fi0A13 LEU 26 HA 0.01 0.09 0.61 -0.75 4.35 4.31 1fi0A13 LEU 26 HB2 0.01 0.07 0.31 -0.04 1.64 1.99 1fi0A13 LEU 26 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1fi0A13 LEU 26 HG -0.01 0.16 0.13 -0.04 1.64 1.88 1fi0A13 LEU 26 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1fi0A13 LEU 26 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1fi0A13 LYS 27 H 0.01 0.60 0.03 -0.55 8.42 8.50 1fi0A13 LYS 27 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1fi0A13 LYS 27 HB2 0.01 0.02 0.09 -0.04 1.87 1.94 1fi0A13 LYS 27 HB3 0.00 0.07 0.10 -0.04 1.79 1.92 1fi0A13 LYS 27 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1fi0A13 LYS 27 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1fi0A13 LYS 27 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1fi0A13 LYS 27 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1fi0A13 LYS 27 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1fi0A13 LYS 27 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.90 1fi0A13 SER 28 H 0.00 0.31 -0.27 -0.55 8.46 7.96 1fi0A13 SER 28 HA -0.01 0.03 0.31 -0.75 4.49 4.06 1fi0A13 SER 28 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 1fi0A13 SER 28 HB3 -0.01 0.07 0.13 -0.04 3.93 4.08 1fi0A13 GLU 29 H 0.03 0.20 -0.67 -0.55 8.60 7.62 1fi0A13 GLU 29 HA 0.16 0.03 0.39 -0.75 4.29 4.12 1fi0A13 GLU 29 HB2 0.06 0.25 0.28 -0.04 2.09 2.63 1fi0A13 GLU 29 HB3 0.11 -0.04 0.05 -0.04 1.99 2.07 1fi0A13 GLU 29 HG2 0.04 0.23 0.16 -0.04 2.34 2.72 1fi0A13 GLU 29 HG3 0.03 -0.06 0.09 -0.04 2.34 2.37 1fi0A13 ALA 30 H 0.05 0.55 0.04 -0.55 8.40 8.49 1fi0A13 ALA 30 HA 0.08 0.12 0.38 -0.75 4.34 4.16 1fi0A13 ALA 30 HB3 0.03 0.00 0.14 -0.04 1.41 1.53 1fi0A13 VAL 31 H 0.00 0.92 -0.14 -0.55 8.24 8.47 1fi0A13 VAL 31 HA -0.02 -0.03 0.37 -0.75 4.13 3.69 1fi0A13 VAL 31 HB -0.03 0.05 0.10 -0.04 2.12 2.20 1fi0A13 VAL 31 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 1fi0A13 VAL 31 HG23 -0.01 -0.07 -0.08 -0.04 0.95 0.76 1fi0A13 ARG 32 H -0.07 0.36 -0.49 -0.55 8.46 7.71 1fi0A13 ARG 32 HA -0.25 -0.07 0.49 -0.75 4.34 3.76 1fi0A13 ARG 32 HB2 -0.16 0.05 0.40 -0.04 1.90 2.15 1fi0A13 ARG 32 HB3 -0.91 -0.14 0.04 -0.04 1.80 0.74 1fi0A13 ARG 32 HG2 -0.14 -0.11 0.03 -0.04 1.67 1.41 1fi0A13 ARG 32 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.55 1fi0A13 ARG 32 HD2 0.01 -0.10 -0.80 -0.04 3.22 2.29 1fi0A13 ARG 32 HD3 0.04 -0.06 -0.09 -0.04 3.22 3.07 1fi0A13 HIS 33 H -0.06 0.57 -0.25 -0.55 8.41 8.13 1fi0A13 HIS 33 HA -0.00 0.13 0.66 -0.75 4.63 4.66 1fi0A13 HIS 33 HB2 -0.00 -0.03 0.01 -0.04 3.26 3.20 1fi0A13 HIS 33 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.12 1fi0A13 HIS 33 HD2 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1fi0A13 HIS 33 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.61