============================================================================= 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 3.446 1.191 -3.791 -99.200 -91.000 TRP 6 1.040 7.460 -1.847 2.505 -99.200 -91.000 TRP6 6 1.020 5.823 -0.683 3.814 -99.200 -91.000 HIS 21 0.900 -16.982 -6.471 3.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A10 GLU 13 H -0.05 0.14 0.02 -0.55 8.60 8.16 1fi0A10 GLU 13 HA -0.45 -0.07 0.18 -0.75 4.29 3.19 1fi0A10 GLU 13 HB2 -0.14 0.04 0.07 -0.04 2.09 2.02 1fi0A10 GLU 13 HB3 -0.34 -0.06 0.14 -0.04 1.99 1.69 1fi0A10 GLU 13 HG2 -0.11 -0.01 0.05 -0.04 2.34 2.23 1fi0A10 GLU 13 HG3 -0.06 0.03 0.05 -0.04 2.34 2.32 1fi0A10 PRO 14 HA 0.05 0.16 0.49 -0.51 4.44 4.63 1fi0A10 PRO 14 HB2 0.33 0.04 0.02 -0.04 2.28 2.63 1fi0A10 PRO 14 HB3 0.13 0.08 0.12 -0.04 2.02 2.32 1fi0A10 PRO 14 HG2 0.18 0.00 0.10 -0.04 2.03 2.28 1fi0A10 PRO 14 HG3 0.12 0.11 0.09 -0.04 2.03 2.31 1fi0A10 PRO 14 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1fi0A10 PRO 14 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 1fi0A10 TYR 15 H -0.22 0.21 -0.10 -0.55 8.29 7.63 1fi0A10 TYR 15 HA -1.32 0.02 0.58 -0.75 4.56 3.08 1fi0A10 TYR 15 HB2 -0.51 0.02 0.03 -0.04 3.06 2.56 1fi0A10 TYR 15 HB3 -0.28 0.07 0.08 -0.04 2.98 2.81 1fi0A10 TYR 15 HD2 -0.17 -0.02 -0.31 -0.04 7.15 6.61 1fi0A10 TYR 15 HE2 -0.08 0.06 -0.04 -0.04 6.85 6.75 1fi0A10 ASN 16 H -1.17 0.11 -0.46 -0.55 8.53 6.47 1fi0A10 ASN 16 HA -0.21 0.05 0.32 -0.75 4.76 4.17 1fi0A10 ASN 16 HB2 -0.45 0.27 0.06 -0.04 2.88 2.72 1fi0A10 ASN 16 HB3 -0.23 0.05 0.02 -0.04 2.79 2.59 1fi0A10 ASN 16 HD21 -0.03 0.04 0.02 -0.04 7.03 7.02 1fi0A10 ASN 16 HD22 0.17 0.02 -0.01 -0.04 7.74 7.88 1fi0A10 GLU 17 H -0.25 0.13 -0.62 -0.55 8.60 7.30 1fi0A10 GLU 17 HA -0.02 0.16 0.60 -0.75 4.29 4.28 1fi0A10 GLU 17 HB2 0.19 0.06 0.16 -0.04 2.09 2.46 1fi0A10 GLU 17 HB3 0.15 0.02 0.02 -0.04 1.99 2.14 1fi0A10 GLU 17 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1fi0A10 GLU 17 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.21 1fi0A10 TRP 18 H -0.35 0.10 0.06 -0.55 7.97 7.22 1fi0A10 TRP 18 HA 0.01 0.26 0.93 -0.75 4.62 5.07 1fi0A10 TRP 18 HB2 0.02 0.03 0.03 -0.04 3.23 3.27 1fi0A10 TRP 18 HB3 0.01 0.05 -0.00 -0.04 3.23 3.24 1fi0A10 TRP 18 HD1 -0.00 -0.02 0.14 -0.04 7.22 7.30 1fi0A10 TRP 18 HE1 0.02 0.00 -0.00 -0.04 10.20 10.18 1fi0A10 TRP 18 HE3 0.03 0.02 -0.20 -0.04 7.59 7.40 1fi0A10 TRP 18 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.41 1fi0A10 TRP 18 HZ3 0.03 0.03 -0.00 -0.04 7.13 7.15 1fi0A10 TRP 18 HH2 0.04 0.03 0.01 -0.04 7.19 7.22 1fi0A10 THR 19 H -2.19 0.07 0.24 -0.55 8.28 5.85 1fi0A10 THR 19 HA -0.35 0.04 0.42 -0.75 4.39 3.74 1fi0A10 THR 19 HB -0.74 0.02 0.26 -0.04 4.32 3.82 1fi0A10 THR 19 HG23 -0.35 0.01 -0.02 -0.04 1.22 0.83 1fi0A10 LEU 20 H -0.28 0.58 -0.33 -0.55 8.37 7.80 1fi0A10 LEU 20 HA -0.02 -0.03 0.26 -0.75 4.35 3.81 1fi0A10 LEU 20 HB2 -0.09 -0.01 0.02 -0.04 1.64 1.52 1fi0A10 LEU 20 HB3 -0.04 0.02 -0.12 -0.04 1.64 1.45 1fi0A10 LEU 20 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 1fi0A10 LEU 20 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 1fi0A10 LEU 20 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 1fi0A10 GLU 21 H -0.01 0.30 -0.33 -0.55 8.60 8.01 1fi0A10 GLU 21 HA 0.01 0.03 0.42 -0.75 4.29 4.00 1fi0A10 GLU 21 HB2 0.04 0.02 0.10 -0.04 2.09 2.20 1fi0A10 GLU 21 HB3 0.07 0.14 0.11 -0.04 1.99 2.26 1fi0A10 GLU 21 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.12 1fi0A10 GLU 21 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1fi0A10 LEU 22 H 0.01 0.30 -0.29 -0.55 8.37 7.85 1fi0A10 LEU 22 HA 0.05 0.02 0.39 -0.75 4.35 4.06 1fi0A10 LEU 22 HB2 0.11 -0.03 0.15 -0.04 1.64 1.83 1fi0A10 LEU 22 HB3 -0.03 0.14 0.20 -0.04 1.64 1.90 1fi0A10 LEU 22 HG 0.05 -0.03 0.07 -0.04 1.64 1.69 1fi0A10 LEU 22 HD13 0.16 -0.01 0.02 -0.04 0.93 1.06 1fi0A10 LEU 22 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1fi0A10 LEU 23 H -0.03 0.55 -0.24 -0.55 8.37 8.09 1fi0A10 LEU 23 HA -0.02 0.01 0.44 -0.75 4.35 4.03 1fi0A10 LEU 23 HB2 -0.03 0.31 0.14 -0.04 1.64 2.01 1fi0A10 LEU 23 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.54 1fi0A10 LEU 23 HG -0.09 0.08 0.00 -0.04 1.64 1.59 1fi0A10 LEU 23 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1fi0A10 LEU 23 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.77 1fi0A10 GLU 24 H -0.00 0.45 -0.46 -0.55 8.60 8.05 1fi0A10 GLU 24 HA 0.00 -0.04 0.37 -0.75 4.29 3.87 1fi0A10 GLU 24 HB2 0.01 0.29 0.17 -0.04 2.09 2.52 1fi0A10 GLU 24 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1fi0A10 GLU 24 HG2 0.00 -0.06 0.08 -0.04 2.34 2.32 1fi0A10 GLU 24 HG3 0.00 0.07 0.24 -0.04 2.34 2.62 1fi0A10 GLU 25 H 0.01 0.46 -0.70 -0.55 8.60 7.82 1fi0A10 GLU 25 HA 0.02 0.05 0.50 -0.75 4.29 4.11 1fi0A10 GLU 25 HB2 0.02 0.10 0.12 -0.04 2.09 2.29 1fi0A10 GLU 25 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 1fi0A10 GLU 25 HG2 0.02 0.10 0.10 -0.04 2.34 2.53 1fi0A10 GLU 25 HG3 0.03 -0.05 0.07 -0.04 2.34 2.36 1fi0A10 LEU 26 H 0.00 0.52 -0.04 -0.55 8.37 8.31 1fi0A10 LEU 26 HA 0.01 0.08 0.60 -0.75 4.35 4.29 1fi0A10 LEU 26 HB2 -0.01 0.13 0.28 -0.04 1.64 2.00 1fi0A10 LEU 26 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 1fi0A10 LEU 26 HG -0.00 0.01 0.03 -0.04 1.64 1.64 1fi0A10 LEU 26 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1fi0A10 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.84 1fi0A10 LYS 27 H 0.00 0.59 0.01 -0.55 8.42 8.46 1fi0A10 LYS 27 HA 0.00 0.03 0.38 -0.75 4.32 3.97 1fi0A10 LYS 27 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 1fi0A10 LYS 27 HB3 0.00 0.11 0.13 -0.04 1.79 1.99 1fi0A10 LYS 27 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.27 1fi0A10 LYS 27 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1fi0A10 LYS 27 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1fi0A10 LYS 27 HD3 -0.00 0.00 0.00 -0.04 1.68 1.65 1fi0A10 LYS 27 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.83 1fi0A10 LYS 27 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1fi0A10 SER 28 H 0.01 0.42 -0.26 -0.55 8.46 8.08 1fi0A10 SER 28 HA -0.01 0.03 0.32 -0.75 4.49 4.08 1fi0A10 SER 28 HB2 0.01 0.09 0.14 -0.04 3.95 4.14 1fi0A10 SER 28 HB3 0.02 0.11 0.06 -0.04 3.93 4.07 1fi0A10 GLU 29 H 0.04 0.22 -0.57 -0.55 8.60 7.74 1fi0A10 GLU 29 HA 0.16 0.04 0.40 -0.75 4.29 4.14 1fi0A10 GLU 29 HB2 0.06 0.23 0.28 -0.04 2.09 2.62 1fi0A10 GLU 29 HB3 0.11 -0.03 0.05 -0.04 1.99 2.08 1fi0A10 GLU 29 HG2 0.10 -0.04 0.05 -0.04 2.34 2.41 1fi0A10 GLU 29 HG3 0.06 0.07 0.10 -0.04 2.34 2.53 1fi0A10 ALA 30 H 0.05 0.63 0.05 -0.55 8.40 8.59 1fi0A10 ALA 30 HA 0.07 0.06 0.38 -0.75 4.34 4.10 1fi0A10 ALA 30 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1fi0A10 VAL 31 H 0.00 1.00 -0.15 -0.55 8.24 8.55 1fi0A10 VAL 31 HA -0.02 -0.03 0.37 -0.75 4.13 3.70 1fi0A10 VAL 31 HB -0.02 0.05 0.12 -0.04 2.12 2.23 1fi0A10 VAL 31 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1fi0A10 VAL 31 HG23 -0.01 -0.07 -0.08 -0.04 0.95 0.75 1fi0A10 ARG 32 H -0.06 0.27 -0.57 -0.55 8.46 7.55 1fi0A10 ARG 32 HA -0.23 -0.05 0.52 -0.75 4.34 3.84 1fi0A10 ARG 32 HB2 -0.15 0.05 0.42 -0.04 1.90 2.18 1fi0A10 ARG 32 HB3 -0.93 -0.13 0.02 -0.04 1.80 0.72 1fi0A10 ARG 32 HG2 -0.14 -0.10 0.03 -0.04 1.67 1.41 1fi0A10 ARG 32 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.54 1fi0A10 ARG 32 HD2 0.01 -0.07 -0.77 -0.04 3.22 2.35 1fi0A10 ARG 32 HD3 0.04 -0.07 -0.08 -0.04 3.22 3.07 1fi0A10 HIS 33 H -0.05 0.72 -0.07 -0.55 8.41 8.47 1fi0A10 HIS 33 HA -0.00 0.15 0.69 -0.75 4.63 4.71 1fi0A10 HIS 33 HB2 -0.00 -0.02 0.02 -0.04 3.26 3.21 1fi0A10 HIS 33 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.12 1fi0A10 HIS 33 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1fi0A10 HIS 33 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.63