============================================================================= 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 6.834 0.492 -3.536 -99.200 -91.000 TRP 6 1.040 4.482 -2.189 3.230 -99.200 -91.000 TRP6 6 1.020 2.701 -0.587 3.130 -99.200 -91.000 HIS 21 0.900 -17.066 -7.759 4.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A17 GLU 13 H 0.07 0.14 0.00 -0.55 8.60 8.27 1fi0A17 GLU 13 HA 0.41 -0.11 0.15 -0.75 4.29 3.98 1fi0A17 GLU 13 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 1fi0A17 GLU 13 HB3 0.07 -0.05 0.14 -0.04 1.99 2.12 1fi0A17 GLU 13 HG2 0.18 -0.04 0.05 -0.04 2.34 2.49 1fi0A17 GLU 13 HG3 0.09 0.03 0.05 -0.04 2.34 2.47 1fi0A17 PRO 14 HA 0.04 0.18 0.49 -0.51 4.44 4.64 1fi0A17 PRO 14 HB2 0.01 0.07 0.03 -0.04 2.28 2.35 1fi0A17 PRO 14 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 1fi0A17 PRO 14 HG2 0.08 -0.10 0.17 -0.04 2.03 2.14 1fi0A17 PRO 14 HG3 0.02 0.11 0.10 -0.04 2.03 2.23 1fi0A17 PRO 14 HD2 0.22 0.06 0.20 -0.04 3.68 4.11 1fi0A17 PRO 14 HD3 0.08 0.18 0.17 -0.04 3.65 4.04 1fi0A17 TYR 15 H 0.39 0.16 0.06 -0.55 8.29 8.34 1fi0A17 TYR 15 HA -0.04 0.12 0.31 -0.75 4.56 4.20 1fi0A17 TYR 15 HB2 0.24 -0.09 0.08 -0.04 3.06 3.25 1fi0A17 TYR 15 HB3 -0.03 0.09 0.14 -0.04 2.98 3.14 1fi0A17 TYR 15 HD2 0.14 -0.15 -0.08 -0.04 7.15 7.01 1fi0A17 TYR 15 HE2 0.06 0.08 -0.01 -0.04 6.85 6.94 1fi0A17 ASN 16 H -0.54 -0.02 -1.03 -0.55 8.53 6.39 1fi0A17 ASN 16 HA -0.52 0.00 0.25 -0.75 4.76 3.73 1fi0A17 ASN 16 HB2 -0.08 0.13 -0.23 -0.04 2.88 2.66 1fi0A17 ASN 16 HB3 -0.12 -0.04 0.14 -0.04 2.79 2.73 1fi0A17 ASN 16 HD21 -0.02 -0.06 0.13 -0.04 7.03 7.04 1fi0A17 ASN 16 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 1fi0A17 GLU 17 H -1.25 0.06 -0.11 -0.55 8.60 6.75 1fi0A17 GLU 17 HA 0.03 -0.07 0.28 -0.75 4.29 3.77 1fi0A17 GLU 17 HB2 -0.09 0.39 -0.19 -0.04 2.09 2.16 1fi0A17 GLU 17 HB3 -0.03 -0.05 0.18 -0.04 1.99 2.05 1fi0A17 GLU 17 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1fi0A17 GLU 17 HG3 -0.14 -0.08 -0.20 -0.04 2.34 1.89 1fi0A17 TRP 18 H 0.10 0.09 -0.87 -0.55 7.97 6.74 1fi0A17 TRP 18 HA 0.00 0.12 0.43 -0.75 4.62 4.42 1fi0A17 TRP 18 HB2 0.01 0.30 0.20 -0.04 3.23 3.70 1fi0A17 TRP 18 HB3 0.17 -0.31 0.17 -0.04 3.23 3.21 1fi0A17 TRP 18 HD1 0.02 0.06 0.02 -0.04 7.22 7.28 1fi0A17 TRP 18 HE1 0.02 0.03 -0.03 -0.04 10.20 10.18 1fi0A17 TRP 18 HE3 0.14 -0.16 -0.13 -0.04 7.59 7.39 1fi0A17 TRP 18 HZ2 0.02 0.04 -0.03 -0.04 7.44 7.43 1fi0A17 TRP 18 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.09 1fi0A17 TRP 18 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 1fi0A17 THR 19 H 0.77 0.04 -0.15 -0.55 8.28 8.39 1fi0A17 THR 19 HA -0.36 0.10 0.36 -0.75 4.39 3.73 1fi0A17 THR 19 HB 0.22 -0.01 0.01 -0.04 4.32 4.50 1fi0A17 THR 19 HG23 0.19 0.03 -0.02 -0.04 1.22 1.38 1fi0A17 LEU 20 H 0.08 0.06 -0.35 -0.55 8.37 7.62 1fi0A17 LEU 20 HA -0.03 0.02 0.33 -0.75 4.35 3.91 1fi0A17 LEU 20 HB2 -0.01 0.26 0.13 -0.04 1.64 1.97 1fi0A17 LEU 20 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 1fi0A17 LEU 20 HG 0.01 0.03 0.04 -0.04 1.64 1.69 1fi0A17 LEU 20 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.93 1fi0A17 LEU 20 HD23 0.03 0.02 0.04 -0.04 0.89 0.95 1fi0A17 GLU 21 H -0.19 0.36 -0.26 -0.55 8.60 7.97 1fi0A17 GLU 21 HA -0.15 -0.00 0.41 -0.75 4.29 3.79 1fi0A17 GLU 21 HB2 -0.17 0.02 0.16 -0.04 2.09 2.06 1fi0A17 GLU 21 HB3 -0.44 0.18 0.13 -0.04 1.99 1.82 1fi0A17 GLU 21 HG2 -0.20 -0.01 -0.05 -0.04 2.34 2.04 1fi0A17 GLU 21 HG3 -0.12 -0.03 0.08 -0.04 2.34 2.22 1fi0A17 LEU 22 H -0.58 0.33 -0.34 -0.55 8.37 7.24 1fi0A17 LEU 22 HA -0.44 0.02 0.43 -0.75 4.35 3.61 1fi0A17 LEU 22 HB2 -1.66 -0.01 0.15 -0.04 1.64 0.07 1fi0A17 LEU 22 HB3 -0.42 0.06 0.23 -0.04 1.64 1.48 1fi0A17 LEU 22 HG -0.11 -0.05 0.01 -0.04 1.64 1.44 1fi0A17 LEU 22 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.66 1fi0A17 LEU 22 HD23 -0.24 0.00 0.05 -0.04 0.89 0.66 1fi0A17 LEU 23 H -0.18 0.60 -0.04 -0.55 8.37 8.21 1fi0A17 LEU 23 HA -0.06 0.07 0.62 -0.75 4.35 4.22 1fi0A17 LEU 23 HB2 -0.06 0.12 0.14 -0.04 1.64 1.80 1fi0A17 LEU 23 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.56 1fi0A17 LEU 23 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 1fi0A17 LEU 23 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 1fi0A17 LEU 23 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1fi0A17 GLU 24 H -0.11 0.64 -0.07 -0.55 8.60 8.51 1fi0A17 GLU 24 HA -0.05 -0.03 0.37 -0.75 4.29 3.83 1fi0A17 GLU 24 HB2 -0.11 0.23 0.23 -0.04 2.09 2.40 1fi0A17 GLU 24 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.92 1fi0A17 GLU 24 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 1fi0A17 GLU 24 HG3 -0.07 0.23 -0.02 -0.04 2.34 2.44 1fi0A17 GLU 25 H -0.08 0.25 -0.91 -0.55 8.60 7.31 1fi0A17 GLU 25 HA -0.03 0.07 0.57 -0.75 4.29 4.15 1fi0A17 GLU 25 HB2 -0.06 0.17 0.08 -0.04 2.09 2.24 1fi0A17 GLU 25 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.95 1fi0A17 GLU 25 HG2 -0.06 -0.05 -0.03 -0.04 2.34 2.17 1fi0A17 GLU 25 HG3 -0.10 0.20 0.03 -0.04 2.34 2.43 1fi0A17 LEU 26 H -0.04 0.43 -0.04 -0.55 8.37 8.18 1fi0A17 LEU 26 HA 0.00 0.08 0.60 -0.75 4.35 4.28 1fi0A17 LEU 26 HB2 -0.02 0.07 0.29 -0.04 1.64 1.94 1fi0A17 LEU 26 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 1fi0A17 LEU 26 HG -0.03 0.08 0.09 -0.04 1.64 1.74 1fi0A17 LEU 26 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1fi0A17 LEU 26 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1fi0A17 LYS 27 H -0.02 0.62 -0.03 -0.55 8.42 8.44 1fi0A17 LYS 27 HA -0.00 0.03 0.37 -0.75 4.32 3.96 1fi0A17 LYS 27 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 1fi0A17 LYS 27 HB3 -0.02 0.12 0.10 -0.04 1.79 1.94 1fi0A17 LYS 27 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 1fi0A17 LYS 27 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 1fi0A17 LYS 27 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 1fi0A17 LYS 27 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1fi0A17 LYS 27 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1fi0A17 LYS 27 HE3 -0.02 0.09 0.03 -0.04 2.99 3.05 1fi0A17 SER 28 H -0.01 0.31 -0.33 -0.55 8.46 7.87 1fi0A17 SER 28 HA -0.02 0.04 0.33 -0.75 4.49 4.08 1fi0A17 SER 28 HB2 -0.01 0.12 0.09 -0.04 3.95 4.11 1fi0A17 SER 28 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.88 1fi0A17 GLU 29 H 0.02 0.24 -0.41 -0.55 8.60 7.91 1fi0A17 GLU 29 HA 0.15 0.03 0.38 -0.75 4.29 4.09 1fi0A17 GLU 29 HB2 0.05 0.15 0.26 -0.04 2.09 2.51 1fi0A17 GLU 29 HB3 0.12 -0.02 0.05 -0.04 1.99 2.09 1fi0A17 GLU 29 HG2 0.04 0.15 0.15 -0.04 2.34 2.64 1fi0A17 GLU 29 HG3 0.03 -0.04 0.08 -0.04 2.34 2.37 1fi0A17 ALA 30 H 0.04 0.74 -0.01 -0.55 8.40 8.63 1fi0A17 ALA 30 HA 0.07 0.12 0.39 -0.75 4.34 4.16 1fi0A17 ALA 30 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1fi0A17 VAL 31 H -0.01 1.07 -0.05 -0.55 8.24 8.70 1fi0A17 VAL 31 HA -0.03 -0.05 0.37 -0.75 4.13 3.67 1fi0A17 VAL 31 HB -0.03 0.05 0.15 -0.04 2.12 2.25 1fi0A17 VAL 31 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 1fi0A17 VAL 31 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.82 1fi0A17 ARG 32 H -0.08 0.31 -0.66 -0.55 8.46 7.48 1fi0A17 ARG 32 HA -0.26 -0.05 0.53 -0.75 4.34 3.80 1fi0A17 ARG 32 HB2 -0.17 0.05 0.36 -0.04 1.90 2.11 1fi0A17 ARG 32 HB3 -0.93 -0.14 0.03 -0.04 1.80 0.73 1fi0A17 ARG 32 HG2 -0.14 -0.10 0.02 -0.04 1.67 1.40 1fi0A17 ARG 32 HG3 -0.11 -0.00 -0.02 -0.04 1.67 1.50 1fi0A17 ARG 32 HD2 -0.01 -0.16 -0.65 -0.04 3.22 2.36 1fi0A17 ARG 32 HD3 0.05 -0.06 -0.13 -0.04 3.22 3.04 1fi0A17 HIS 33 H -0.07 0.53 -0.19 -0.55 8.41 8.15 1fi0A17 HIS 33 HA -0.00 0.12 0.63 -0.75 4.63 4.63 1fi0A17 HIS 33 HB2 -0.00 -0.03 0.02 -0.04 3.26 3.20 1fi0A17 HIS 33 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.12 1fi0A17 HIS 33 HD2 -0.00 -0.03 -0.03 -0.04 6.97 6.86 1fi0A17 HIS 33 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.61