============================================================================= 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 4.857 2.436 -3.951 -99.200 -91.000 TRP 6 1.040 6.214 -1.203 2.407 -99.200 -91.000 TRP6 6 1.020 4.290 0.137 2.890 -99.200 -91.000 HIS 21 0.900 -16.887 -8.146 3.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A19 GLU 13 H 0.09 0.10 0.11 -0.55 8.60 8.36 1fi0A19 GLU 13 HA -0.29 -0.08 0.18 -0.75 4.29 3.35 1fi0A19 GLU 13 HB2 -0.12 0.05 0.06 -0.04 2.09 2.04 1fi0A19 GLU 13 HB3 -0.31 -0.06 0.15 -0.04 1.99 1.72 1fi0A19 GLU 13 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1fi0A19 GLU 13 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1fi0A19 PRO 14 HA 0.00 0.18 0.50 -0.51 4.44 4.61 1fi0A19 PRO 14 HB2 0.25 0.05 0.02 -0.04 2.28 2.56 1fi0A19 PRO 14 HB3 0.11 0.09 0.11 -0.04 2.02 2.29 1fi0A19 PRO 14 HG2 0.27 0.01 0.09 -0.04 2.03 2.37 1fi0A19 PRO 14 HG3 0.14 0.11 0.09 -0.04 2.03 2.33 1fi0A19 PRO 14 HD2 0.30 0.02 0.22 -0.04 3.68 4.18 1fi0A19 PRO 14 HD3 0.09 0.23 0.18 -0.04 3.65 4.10 1fi0A19 TYR 15 H 0.09 0.18 -0.08 -0.55 8.29 7.93 1fi0A19 TYR 15 HA -0.93 0.11 0.51 -0.75 4.56 3.49 1fi0A19 TYR 15 HB2 -0.64 0.03 0.07 -0.04 3.06 2.49 1fi0A19 TYR 15 HB3 -0.03 0.07 0.11 -0.04 2.98 3.08 1fi0A19 TYR 15 HD2 -0.20 -0.01 -0.11 -0.04 7.15 6.79 1fi0A19 TYR 15 HE2 -0.09 0.04 -0.01 -0.04 6.85 6.75 1fi0A19 ASN 16 H -1.37 0.12 -0.43 -0.55 8.53 6.30 1fi0A19 ASN 16 HA -0.46 -0.01 0.33 -0.75 4.76 3.87 1fi0A19 ASN 16 HB2 -0.53 0.30 0.05 -0.04 2.88 2.65 1fi0A19 ASN 16 HB3 -0.33 0.04 0.04 -0.04 2.79 2.50 1fi0A19 ASN 16 HD21 -0.18 0.01 0.02 -0.04 7.03 6.83 1fi0A19 ASN 16 HD22 0.07 0.03 -0.01 -0.04 7.74 7.79 1fi0A19 GLU 17 H -0.37 0.19 -0.73 -0.55 8.60 7.14 1fi0A19 GLU 17 HA -0.08 0.10 0.48 -0.75 4.29 4.03 1fi0A19 GLU 17 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1fi0A19 GLU 17 HB3 0.16 0.09 0.14 -0.04 1.99 2.33 1fi0A19 GLU 17 HG2 0.12 -0.01 -0.12 -0.04 2.34 2.29 1fi0A19 GLU 17 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 1fi0A19 TRP 18 H -0.69 0.13 -0.04 -0.55 7.97 6.83 1fi0A19 TRP 18 HA 0.00 0.23 0.91 -0.75 4.62 5.01 1fi0A19 TRP 18 HB2 0.02 0.01 0.01 -0.04 3.23 3.23 1fi0A19 TRP 18 HB3 0.01 0.05 -0.04 -0.04 3.23 3.21 1fi0A19 TRP 18 HD1 0.01 0.04 0.08 -0.04 7.22 7.30 1fi0A19 TRP 18 HE1 0.06 -0.02 -0.16 -0.04 10.20 10.04 1fi0A19 TRP 18 HE3 0.04 -0.01 -0.37 -0.04 7.59 7.20 1fi0A19 TRP 18 HZ2 0.09 -0.02 0.01 -0.04 7.44 7.49 1fi0A19 TRP 18 HZ3 0.04 0.03 -0.01 -0.04 7.13 7.14 1fi0A19 TRP 18 HH2 0.04 0.02 0.01 -0.04 7.19 7.23 1fi0A19 THR 19 H -1.78 0.44 0.26 -0.55 8.28 6.65 1fi0A19 THR 19 HA -0.23 0.03 0.39 -0.75 4.39 3.82 1fi0A19 THR 19 HB -0.51 0.02 -0.03 -0.04 4.32 3.76 1fi0A19 THR 19 HG23 -0.19 -0.01 -0.07 -0.04 1.22 0.91 1fi0A19 LEU 20 H -0.26 0.24 -0.28 -0.55 8.37 7.53 1fi0A19 LEU 20 HA -0.06 0.02 0.33 -0.75 4.35 3.89 1fi0A19 LEU 20 HB2 -0.10 0.15 0.00 -0.04 1.64 1.65 1fi0A19 LEU 20 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.56 1fi0A19 LEU 20 HG -0.06 -0.01 0.04 -0.04 1.64 1.57 1fi0A19 LEU 20 HD13 -0.13 -0.03 0.00 -0.04 0.93 0.74 1fi0A19 LEU 20 HD23 -0.11 0.02 0.09 -0.04 0.89 0.84 1fi0A19 GLU 21 H 0.00 0.21 -0.31 -0.55 8.60 7.96 1fi0A19 GLU 21 HA 0.03 0.01 0.46 -0.75 4.29 4.04 1fi0A19 GLU 21 HB2 0.04 0.01 0.11 -0.04 2.09 2.22 1fi0A19 GLU 21 HB3 0.11 0.12 0.10 -0.04 1.99 2.28 1fi0A19 GLU 21 HG2 0.06 -0.02 0.01 -0.04 2.34 2.36 1fi0A19 GLU 21 HG3 0.04 -0.02 0.08 -0.04 2.34 2.39 1fi0A19 LEU 22 H 0.10 0.41 -0.42 -0.55 8.37 7.92 1fi0A19 LEU 22 HA 0.15 0.02 0.44 -0.75 4.35 4.21 1fi0A19 LEU 22 HB2 0.49 0.01 -0.03 -0.04 1.64 2.08 1fi0A19 LEU 22 HB3 0.17 0.11 0.24 -0.04 1.64 2.12 1fi0A19 LEU 22 HG 0.51 -0.06 -0.01 -0.04 1.64 2.05 1fi0A19 LEU 22 HD13 0.15 0.00 -0.18 -0.04 0.93 0.86 1fi0A19 LEU 22 HD23 0.16 -0.00 0.07 -0.04 0.89 1.07 1fi0A19 LEU 23 H 0.04 0.60 -0.10 -0.55 8.37 8.37 1fi0A19 LEU 23 HA 0.05 0.12 0.79 -0.75 4.35 4.55 1fi0A19 LEU 23 HB2 0.01 0.12 0.09 -0.04 1.64 1.82 1fi0A19 LEU 23 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1fi0A19 LEU 23 HG 0.03 0.06 -0.07 -0.04 1.64 1.63 1fi0A19 LEU 23 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1fi0A19 LEU 23 HD23 0.05 0.02 -0.06 -0.04 0.89 0.85 1fi0A19 GLU 24 H 0.03 0.44 -0.06 -0.55 8.60 8.47 1fi0A19 GLU 24 HA 0.01 -0.00 0.38 -0.75 4.29 3.93 1fi0A19 GLU 24 HB2 0.03 0.14 0.23 -0.04 2.09 2.45 1fi0A19 GLU 24 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1fi0A19 GLU 24 HG2 0.01 0.19 0.06 -0.04 2.34 2.56 1fi0A19 GLU 24 HG3 0.01 -0.08 -0.12 -0.04 2.34 2.11 1fi0A19 GLU 25 H 0.04 0.21 -0.79 -0.55 8.60 7.51 1fi0A19 GLU 25 HA 0.03 0.09 0.56 -0.75 4.29 4.22 1fi0A19 GLU 25 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 1fi0A19 GLU 25 HB3 0.04 0.05 0.04 -0.04 1.99 2.07 1fi0A19 GLU 25 HG2 0.05 -0.00 -0.04 -0.04 2.34 2.30 1fi0A19 GLU 25 HG3 0.04 -0.04 -0.18 -0.04 2.34 2.12 1fi0A19 LEU 26 H 0.04 0.29 -0.12 -0.55 8.37 8.02 1fi0A19 LEU 26 HA 0.04 0.08 0.58 -0.75 4.35 4.29 1fi0A19 LEU 26 HB2 0.03 0.06 0.28 -0.04 1.64 1.97 1fi0A19 LEU 26 HB3 0.03 -0.03 0.08 -0.04 1.64 1.67 1fi0A19 LEU 26 HG 0.04 0.02 0.07 -0.04 1.64 1.73 1fi0A19 LEU 26 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1fi0A19 LEU 26 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1fi0A19 LYS 27 H 0.02 0.69 -0.08 -0.55 8.42 8.50 1fi0A19 LYS 27 HA 0.02 0.03 0.39 -0.75 4.32 4.00 1fi0A19 LYS 27 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1fi0A19 LYS 27 HB3 0.01 0.11 0.11 -0.04 1.79 1.98 1fi0A19 LYS 27 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 1fi0A19 LYS 27 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1fi0A19 LYS 27 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1fi0A19 LYS 27 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1fi0A19 LYS 27 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.85 1fi0A19 LYS 27 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1fi0A19 SER 28 H 0.02 0.35 -0.24 -0.55 8.46 8.05 1fi0A19 SER 28 HA -0.00 0.04 0.31 -0.75 4.49 4.08 1fi0A19 SER 28 HB2 0.01 0.06 0.13 -0.04 3.95 4.12 1fi0A19 SER 28 HB3 0.02 0.11 0.06 -0.04 3.93 4.09 1fi0A19 GLU 29 H 0.05 0.21 -0.60 -0.55 8.60 7.71 1fi0A19 GLU 29 HA 0.17 0.05 0.39 -0.75 4.29 4.15 1fi0A19 GLU 29 HB2 0.07 0.20 0.25 -0.04 2.09 2.57 1fi0A19 GLU 29 HB3 0.12 -0.04 0.04 -0.04 1.99 2.08 1fi0A19 GLU 29 HG2 0.10 -0.04 0.04 -0.04 2.34 2.40 1fi0A19 GLU 29 HG3 0.06 0.22 0.14 -0.04 2.34 2.72 1fi0A19 ALA 30 H 0.06 0.66 0.05 -0.55 8.40 8.62 1fi0A19 ALA 30 HA 0.08 -0.05 0.39 -0.75 4.34 4.01 1fi0A19 ALA 30 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1fi0A19 VAL 31 H 0.01 1.04 -0.12 -0.55 8.24 8.62 1fi0A19 VAL 31 HA -0.02 -0.02 0.36 -0.75 4.13 3.70 1fi0A19 VAL 31 HB -0.02 0.03 0.09 -0.04 2.12 2.18 1fi0A19 VAL 31 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.84 1fi0A19 VAL 31 HG23 -0.00 -0.06 -0.06 -0.04 0.95 0.79 1fi0A19 ARG 32 H -0.07 0.24 -0.62 -0.55 8.46 7.46 1fi0A19 ARG 32 HA -0.24 -0.04 0.52 -0.75 4.34 3.82 1fi0A19 ARG 32 HB2 -0.16 0.04 0.42 -0.04 1.90 2.16 1fi0A19 ARG 32 HB3 -0.99 -0.14 0.03 -0.04 1.80 0.66 1fi0A19 ARG 32 HG2 -0.14 -0.10 0.04 -0.04 1.67 1.42 1fi0A19 ARG 32 HG3 -0.09 0.01 0.02 -0.04 1.67 1.57 1fi0A19 ARG 32 HD2 -0.00 -0.12 -0.19 -0.04 3.22 2.86 1fi0A19 ARG 32 HD3 0.05 -0.07 -0.27 -0.04 3.22 2.88 1fi0A19 HIS 33 H -0.06 0.50 -0.17 -0.55 8.41 8.13 1fi0A19 HIS 33 HA 0.00 0.14 0.66 -0.75 4.63 4.68 1fi0A19 HIS 33 HB2 0.00 -0.03 0.01 -0.04 3.26 3.21 1fi0A19 HIS 33 HB3 0.00 -0.07 0.04 -0.04 3.20 3.13 1fi0A19 HIS 33 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.86 1fi0A19 HIS 33 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.62