============================================================================= 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 6.544 0.073 -3.881 -99.200 -91.000 TRP 6 1.040 4.828 -2.207 3.120 -99.200 -91.000 TRP6 6 1.020 3.149 -0.563 2.654 -99.200 -91.000 HIS 21 0.900 -17.331 -6.675 3.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A3 GLU 13 H 0.01 0.15 0.00 -0.55 8.60 8.22 1fi0A3 GLU 13 HA 0.16 -0.13 0.19 -0.75 4.29 3.75 1fi0A3 GLU 13 HB2 -0.06 0.06 0.09 -0.04 2.09 2.13 1fi0A3 GLU 13 HB3 -0.20 -0.08 0.15 -0.04 1.99 1.82 1fi0A3 GLU 13 HG2 0.15 -0.05 0.07 -0.04 2.34 2.47 1fi0A3 GLU 13 HG3 0.06 0.04 0.06 -0.04 2.34 2.45 1fi0A3 PRO 14 HA -0.10 0.16 0.45 -0.51 4.44 4.45 1fi0A3 PRO 14 HB2 -0.11 0.07 -0.02 -0.04 2.28 2.17 1fi0A3 PRO 14 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1fi0A3 PRO 14 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1fi0A3 PRO 14 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1fi0A3 PRO 14 HD2 0.26 0.03 0.21 -0.04 3.68 4.14 1fi0A3 PRO 14 HD3 0.05 0.19 0.16 -0.04 3.65 4.00 1fi0A3 TYR 15 H 0.23 0.09 -0.08 -0.55 8.29 7.98 1fi0A3 TYR 15 HA -0.18 0.17 0.40 -0.75 4.56 4.20 1fi0A3 TYR 15 HB2 0.55 -0.20 0.04 -0.04 3.06 3.42 1fi0A3 TYR 15 HB3 0.01 0.11 0.10 -0.04 2.98 3.16 1fi0A3 TYR 15 HD2 0.12 -0.13 -0.06 -0.04 7.15 7.04 1fi0A3 TYR 15 HE2 0.06 0.06 0.06 -0.04 6.85 6.99 1fi0A3 ASN 16 H -1.82 0.02 -0.29 -0.55 8.53 5.90 1fi0A3 ASN 16 HA -0.53 0.00 0.32 -0.75 4.76 3.80 1fi0A3 ASN 16 HB2 -0.10 0.22 -0.29 -0.04 2.88 2.66 1fi0A3 ASN 16 HB3 -0.11 -0.00 0.08 -0.04 2.79 2.72 1fi0A3 ASN 16 HD21 -0.14 0.04 0.06 -0.04 7.03 6.96 1fi0A3 ASN 16 HD22 -0.11 0.02 -0.09 -0.04 7.74 7.52 1fi0A3 GLU 17 H 0.20 0.08 0.01 -0.55 8.60 8.34 1fi0A3 GLU 17 HA 0.21 -0.05 0.30 -0.75 4.29 3.99 1fi0A3 GLU 17 HB2 0.08 0.41 -0.05 -0.04 2.09 2.48 1fi0A3 GLU 17 HB3 0.07 -0.02 0.15 -0.04 1.99 2.16 1fi0A3 GLU 17 HG2 0.04 -0.13 -0.28 -0.04 2.34 1.94 1fi0A3 GLU 17 HG3 0.04 0.07 -0.09 -0.04 2.34 2.32 1fi0A3 TRP 18 H 0.57 -0.03 -1.21 -0.55 7.97 6.75 1fi0A3 TRP 18 HA 0.07 0.17 0.53 -0.75 4.62 4.63 1fi0A3 TRP 18 HB2 0.06 0.28 0.15 -0.04 3.23 3.68 1fi0A3 TRP 18 HB3 0.21 -0.35 0.12 -0.04 3.23 3.16 1fi0A3 TRP 18 HD1 0.03 0.06 0.02 -0.04 7.22 7.29 1fi0A3 TRP 18 HE1 0.03 0.03 -0.03 -0.04 10.20 10.18 1fi0A3 TRP 18 HE3 0.11 -0.20 -0.13 -0.04 7.59 7.33 1fi0A3 TRP 18 HZ2 0.02 0.04 -0.04 -0.04 7.44 7.42 1fi0A3 TRP 18 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 1fi0A3 TRP 18 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 1fi0A3 THR 19 H 0.71 -0.00 -0.12 -0.55 8.28 8.32 1fi0A3 THR 19 HA -0.48 0.13 0.34 -0.75 4.39 3.63 1fi0A3 THR 19 HB -0.03 -0.01 0.02 -0.04 4.32 4.27 1fi0A3 THR 19 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 1fi0A3 LEU 20 H 0.04 0.05 -0.32 -0.55 8.37 7.59 1fi0A3 LEU 20 HA -0.07 0.04 0.32 -0.75 4.35 3.89 1fi0A3 LEU 20 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 1fi0A3 LEU 20 HB3 -0.02 0.09 -0.03 -0.04 1.64 1.63 1fi0A3 LEU 20 HG -0.00 0.05 0.03 -0.04 1.64 1.68 1fi0A3 LEU 20 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 1fi0A3 LEU 20 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 1fi0A3 GLU 21 H -0.16 0.28 -0.40 -0.55 8.60 7.77 1fi0A3 GLU 21 HA -0.13 0.00 0.39 -0.75 4.29 3.79 1fi0A3 GLU 21 HB2 -0.12 0.02 0.15 -0.04 2.09 2.10 1fi0A3 GLU 21 HB3 -0.37 0.21 0.13 -0.04 1.99 1.92 1fi0A3 GLU 21 HG2 -0.20 -0.01 -0.00 -0.04 2.34 2.09 1fi0A3 GLU 21 HG3 -0.10 -0.03 0.09 -0.04 2.34 2.26 1fi0A3 LEU 22 H -0.48 0.45 -0.57 -0.55 8.37 7.22 1fi0A3 LEU 22 HA -0.38 0.07 0.56 -0.75 4.35 3.86 1fi0A3 LEU 22 HB2 -1.41 -0.00 0.10 -0.04 1.64 0.29 1fi0A3 LEU 22 HB3 -0.48 0.08 0.22 -0.04 1.64 1.42 1fi0A3 LEU 22 HG -0.19 -0.03 -0.05 -0.04 1.64 1.33 1fi0A3 LEU 22 HD13 -0.25 0.00 0.02 -0.04 0.93 0.66 1fi0A3 LEU 22 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1fi0A3 LEU 23 H -0.19 0.51 0.07 -0.55 8.37 8.21 1fi0A3 LEU 23 HA -0.08 0.07 0.58 -0.75 4.35 4.16 1fi0A3 LEU 23 HB2 -0.08 0.11 0.14 -0.04 1.64 1.77 1fi0A3 LEU 23 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.58 1fi0A3 LEU 23 HG -0.11 0.02 -0.02 -0.04 1.64 1.50 1fi0A3 LEU 23 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1fi0A3 LEU 23 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1fi0A3 GLU 24 H -0.12 0.52 -0.22 -0.55 8.60 8.23 1fi0A3 GLU 24 HA -0.05 -0.00 0.35 -0.75 4.29 3.84 1fi0A3 GLU 24 HB2 -0.10 0.25 0.09 -0.04 2.09 2.29 1fi0A3 GLU 24 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.93 1fi0A3 GLU 24 HG2 -0.07 0.15 0.05 -0.04 2.34 2.42 1fi0A3 GLU 24 HG3 -0.08 -0.07 -0.07 -0.04 2.34 2.09 1fi0A3 GLU 25 H -0.09 0.28 -0.77 -0.55 8.60 7.48 1fi0A3 GLU 25 HA -0.04 0.12 0.67 -0.75 4.29 4.29 1fi0A3 GLU 25 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1fi0A3 GLU 25 HB3 -0.06 0.02 0.05 -0.04 1.99 1.96 1fi0A3 GLU 25 HG2 -0.11 0.09 0.17 -0.04 2.34 2.44 1fi0A3 GLU 25 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 1fi0A3 LEU 26 H -0.05 0.33 -0.19 -0.55 8.37 7.91 1fi0A3 LEU 26 HA -0.01 0.12 0.71 -0.75 4.35 4.41 1fi0A3 LEU 26 HB2 -0.04 0.00 0.28 -0.04 1.64 1.84 1fi0A3 LEU 26 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.63 1fi0A3 LEU 26 HG -0.05 0.14 0.03 -0.04 1.64 1.71 1fi0A3 LEU 26 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1fi0A3 LEU 26 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1fi0A3 LYS 27 H -0.03 0.73 0.05 -0.55 8.42 8.61 1fi0A3 LYS 27 HA -0.01 0.02 0.41 -0.75 4.32 3.99 1fi0A3 LYS 27 HB2 -0.03 0.01 0.05 -0.04 1.87 1.87 1fi0A3 LYS 27 HB3 -0.03 0.11 0.05 -0.04 1.79 1.88 1fi0A3 LYS 27 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1fi0A3 LYS 27 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1fi0A3 LYS 27 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1fi0A3 LYS 27 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1fi0A3 LYS 27 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 1fi0A3 LYS 27 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1fi0A3 SER 28 H -0.02 0.23 -0.42 -0.55 8.46 7.70 1fi0A3 SER 28 HA -0.02 0.06 0.31 -0.75 4.49 4.09 1fi0A3 SER 28 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 1fi0A3 SER 28 HB3 -0.02 0.07 0.09 -0.04 3.93 4.04 1fi0A3 GLU 29 H 0.02 0.21 -0.46 -0.55 8.60 7.83 1fi0A3 GLU 29 HA 0.19 0.07 0.38 -0.75 4.29 4.17 1fi0A3 GLU 29 HB2 0.06 0.03 0.13 -0.04 2.09 2.28 1fi0A3 GLU 29 HB3 0.06 0.11 0.19 -0.04 1.99 2.31 1fi0A3 GLU 29 HG2 0.03 -0.01 0.01 -0.04 2.34 2.32 1fi0A3 GLU 29 HG3 0.18 -0.02 -0.15 -0.04 2.34 2.31 1fi0A3 ALA 30 H 0.04 0.40 -0.05 -0.55 8.40 8.24 1fi0A3 ALA 30 HA 0.06 -0.04 0.37 -0.75 4.34 3.98 1fi0A3 ALA 30 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1fi0A3 VAL 31 H -0.01 0.86 -0.16 -0.55 8.24 8.37 1fi0A3 VAL 31 HA -0.03 -0.01 0.37 -0.75 4.13 3.70 1fi0A3 VAL 31 HB -0.04 0.02 0.12 -0.04 2.12 2.19 1fi0A3 VAL 31 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 1fi0A3 VAL 31 HG23 -0.02 -0.08 -0.05 -0.04 0.95 0.75 1fi0A3 ARG 32 H -0.09 0.25 -0.56 -0.55 8.46 7.51 1fi0A3 ARG 32 HA -0.27 -0.05 0.53 -0.75 4.34 3.80 1fi0A3 ARG 32 HB2 -0.23 0.00 0.37 -0.04 1.90 1.99 1fi0A3 ARG 32 HB3 -1.05 -0.14 0.02 -0.04 1.80 0.58 1fi0A3 ARG 32 HG2 -0.15 -0.10 0.02 -0.04 1.67 1.40 1fi0A3 ARG 32 HG3 -0.12 -0.01 -0.00 -0.04 1.67 1.50 1fi0A3 ARG 32 HD2 -0.02 -0.13 -0.22 -0.04 3.22 2.81 1fi0A3 ARG 32 HD3 0.03 -0.09 -0.47 -0.04 3.22 2.65 1fi0A3 HIS 33 H -0.09 0.57 -0.15 -0.55 8.41 8.19 1fi0A3 HIS 33 HA -0.01 0.14 0.64 -0.75 4.63 4.65 1fi0A3 HIS 33 HB2 -0.01 -0.04 -0.00 -0.04 3.26 3.17 1fi0A3 HIS 33 HB3 -0.00 -0.07 0.03 -0.04 3.20 3.12 1fi0A3 HIS 33 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1fi0A3 HIS 33 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61