============================================================================= 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 4.985 2.594 -3.626 -99.200 -91.000 TRP 6 1.040 6.969 -1.738 2.158 -99.200 -91.000 TRP6 6 1.020 5.297 -0.344 3.158 -99.200 -91.000 HIS 21 0.900 -17.260 -7.883 3.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A4 GLU 13 H -0.00 0.14 0.02 -0.55 8.60 8.21 1fi0A4 GLU 13 HA -0.23 -0.08 0.19 -0.75 4.29 3.41 1fi0A4 GLU 13 HB2 -0.11 0.05 0.06 -0.04 2.09 2.05 1fi0A4 GLU 13 HB3 -0.31 -0.06 0.15 -0.04 1.99 1.73 1fi0A4 GLU 13 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 1fi0A4 GLU 13 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1fi0A4 PRO 14 HA 0.03 0.16 0.49 -0.51 4.44 4.61 1fi0A4 PRO 14 HB2 0.29 0.05 0.02 -0.04 2.28 2.59 1fi0A4 PRO 14 HB3 0.12 0.08 0.11 -0.04 2.02 2.29 1fi0A4 PRO 14 HG2 0.29 0.01 0.09 -0.04 2.03 2.38 1fi0A4 PRO 14 HG3 0.15 0.11 0.09 -0.04 2.03 2.33 1fi0A4 PRO 14 HD2 0.26 0.07 0.22 -0.04 3.68 4.19 1fi0A4 PRO 14 HD3 0.09 0.18 0.17 -0.04 3.65 4.04 1fi0A4 TYR 15 H 0.06 0.19 -0.10 -0.55 8.29 7.89 1fi0A4 TYR 15 HA -1.00 0.08 0.54 -0.75 4.56 3.43 1fi0A4 TYR 15 HB2 -0.59 0.03 0.07 -0.04 3.06 2.52 1fi0A4 TYR 15 HB3 -0.03 0.07 0.11 -0.04 2.98 3.09 1fi0A4 TYR 15 HD2 -0.17 -0.00 -0.12 -0.04 7.15 6.82 1fi0A4 TYR 15 HE2 -0.08 0.07 -0.00 -0.04 6.85 6.80 1fi0A4 ASN 16 H -1.46 0.14 -0.33 -0.55 8.53 6.33 1fi0A4 ASN 16 HA -0.37 0.01 0.31 -0.75 4.76 3.95 1fi0A4 ASN 16 HB2 -0.59 0.20 0.04 -0.04 2.88 2.49 1fi0A4 ASN 16 HB3 -0.30 0.05 0.03 -0.04 2.79 2.53 1fi0A4 ASN 16 HD21 -0.49 0.04 0.05 -0.04 7.03 6.58 1fi0A4 ASN 16 HD22 -0.08 0.03 0.01 -0.04 7.74 7.66 1fi0A4 GLU 17 H -0.37 0.13 -0.91 -0.55 8.60 6.90 1fi0A4 GLU 17 HA -0.08 0.13 0.55 -0.75 4.29 4.13 1fi0A4 GLU 17 HB2 0.09 0.22 0.17 -0.04 2.09 2.53 1fi0A4 GLU 17 HB3 0.10 -0.00 0.02 -0.04 1.99 2.07 1fi0A4 GLU 17 HG2 -0.03 0.01 0.00 -0.04 2.34 2.29 1fi0A4 GLU 17 HG3 -0.10 0.03 -0.03 -0.04 2.34 2.20 1fi0A4 TRP 18 H -0.62 0.14 0.05 -0.55 7.97 6.99 1fi0A4 TRP 18 HA 0.00 0.22 0.91 -0.75 4.62 5.00 1fi0A4 TRP 18 HB2 0.02 0.01 0.02 -0.04 3.23 3.24 1fi0A4 TRP 18 HB3 0.01 0.05 0.00 -0.04 3.23 3.25 1fi0A4 TRP 18 HD1 0.00 0.04 0.13 -0.04 7.22 7.35 1fi0A4 TRP 18 HE1 0.06 -0.03 -0.22 -0.04 10.20 9.97 1fi0A4 TRP 18 HE3 0.03 -0.00 -0.30 -0.04 7.59 7.28 1fi0A4 TRP 18 HZ2 0.09 -0.01 0.01 -0.04 7.44 7.49 1fi0A4 TRP 18 HZ3 0.03 0.03 0.00 -0.04 7.13 7.16 1fi0A4 TRP 18 HH2 0.04 0.03 0.02 -0.04 7.19 7.24 1fi0A4 THR 19 H -2.15 0.22 0.26 -0.55 8.28 6.07 1fi0A4 THR 19 HA -0.29 0.02 0.36 -0.75 4.39 3.73 1fi0A4 THR 19 HB -0.56 0.05 -0.04 -0.04 4.32 3.73 1fi0A4 THR 19 HG23 -0.27 -0.00 -0.05 -0.04 1.22 0.86 1fi0A4 LEU 20 H -0.28 0.22 -0.45 -0.55 8.37 7.31 1fi0A4 LEU 20 HA -0.07 0.01 0.32 -0.75 4.35 3.85 1fi0A4 LEU 20 HB2 -0.11 0.15 -0.07 -0.04 1.64 1.56 1fi0A4 LEU 20 HB3 -0.05 0.02 -0.05 -0.04 1.64 1.52 1fi0A4 LEU 20 HG -0.06 -0.03 0.02 -0.04 1.64 1.54 1fi0A4 LEU 20 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.71 1fi0A4 LEU 20 HD23 -0.09 0.00 0.08 -0.04 0.89 0.84 1fi0A4 GLU 21 H -0.00 0.23 -0.22 -0.55 8.60 8.07 1fi0A4 GLU 21 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 1fi0A4 GLU 21 HB2 0.06 0.03 0.16 -0.04 2.09 2.29 1fi0A4 GLU 21 HB3 0.11 0.13 0.15 -0.04 1.99 2.34 1fi0A4 GLU 21 HG2 0.06 -0.01 -0.16 -0.04 2.34 2.19 1fi0A4 GLU 21 HG3 0.04 -0.02 0.06 -0.04 2.34 2.39 1fi0A4 LEU 22 H 0.09 0.44 -0.37 -0.55 8.37 7.99 1fi0A4 LEU 22 HA 0.09 0.02 0.42 -0.75 4.35 4.13 1fi0A4 LEU 22 HB2 0.24 -0.05 0.07 -0.04 1.64 1.86 1fi0A4 LEU 22 HB3 0.12 0.23 0.21 -0.04 1.64 2.17 1fi0A4 LEU 22 HG 0.09 -0.03 0.02 -0.04 1.64 1.68 1fi0A4 LEU 22 HD13 0.16 -0.01 0.00 -0.04 0.93 1.05 1fi0A4 LEU 22 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1fi0A4 LEU 23 H 0.02 0.59 -0.06 -0.55 8.37 8.36 1fi0A4 LEU 23 HA 0.02 0.03 0.55 -0.75 4.35 4.19 1fi0A4 LEU 23 HB2 -0.01 0.18 0.21 -0.04 1.64 1.98 1fi0A4 LEU 23 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 1fi0A4 LEU 23 HG -0.01 0.09 0.01 -0.04 1.64 1.69 1fi0A4 LEU 23 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1fi0A4 LEU 23 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1fi0A4 GLU 24 H 0.02 0.57 -0.21 -0.55 8.60 8.43 1fi0A4 GLU 24 HA 0.01 -0.04 0.36 -0.75 4.29 3.87 1fi0A4 GLU 24 HB2 0.02 0.41 0.20 -0.04 2.09 2.68 1fi0A4 GLU 24 HB3 0.01 -0.05 0.07 -0.04 1.99 1.99 1fi0A4 GLU 24 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 1fi0A4 GLU 24 HG3 0.01 0.17 -0.12 -0.04 2.34 2.35 1fi0A4 GLU 25 H 0.03 0.33 -0.84 -0.55 8.60 7.58 1fi0A4 GLU 25 HA 0.02 0.07 0.55 -0.75 4.29 4.18 1fi0A4 GLU 25 HB2 0.03 -0.05 0.10 -0.04 2.09 2.14 1fi0A4 GLU 25 HB3 0.03 0.04 0.10 -0.04 1.99 2.13 1fi0A4 GLU 25 HG2 0.03 0.03 0.15 -0.04 2.34 2.50 1fi0A4 GLU 25 HG3 0.03 -0.10 -0.19 -0.04 2.34 2.04 1fi0A4 LEU 26 H 0.02 0.54 -0.07 -0.55 8.37 8.32 1fi0A4 LEU 26 HA 0.03 0.09 0.67 -0.75 4.35 4.39 1fi0A4 LEU 26 HB2 0.02 0.09 0.28 -0.04 1.64 1.99 1fi0A4 LEU 26 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1fi0A4 LEU 26 HG 0.03 0.06 0.03 -0.04 1.64 1.72 1fi0A4 LEU 26 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1fi0A4 LEU 26 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 1fi0A4 LYS 27 H 0.02 0.65 0.04 -0.55 8.42 8.57 1fi0A4 LYS 27 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1fi0A4 LYS 27 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1fi0A4 LYS 27 HB3 0.01 0.10 0.08 -0.04 1.79 1.94 1fi0A4 LYS 27 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1fi0A4 LYS 27 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 1fi0A4 LYS 27 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1fi0A4 LYS 27 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1fi0A4 LYS 27 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.86 1fi0A4 LYS 27 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1fi0A4 SER 28 H 0.02 0.35 -0.31 -0.55 8.46 7.97 1fi0A4 SER 28 HA -0.00 0.05 0.33 -0.75 4.49 4.11 1fi0A4 SER 28 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 1fi0A4 SER 28 HB3 0.01 0.08 0.13 -0.04 3.93 4.11 1fi0A4 GLU 29 H 0.04 0.22 -0.47 -0.55 8.60 7.84 1fi0A4 GLU 29 HA 0.16 0.06 0.38 -0.75 4.29 4.14 1fi0A4 GLU 29 HB2 0.08 0.05 0.14 -0.04 2.09 2.31 1fi0A4 GLU 29 HB3 0.07 0.14 0.20 -0.04 1.99 2.37 1fi0A4 GLU 29 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.32 1fi0A4 GLU 29 HG3 0.22 -0.02 -0.20 -0.04 2.34 2.29 1fi0A4 ALA 30 H 0.06 0.50 -0.04 -0.55 8.40 8.37 1fi0A4 ALA 30 HA 0.08 -0.05 0.37 -0.75 4.34 3.99 1fi0A4 ALA 30 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1fi0A4 VAL 31 H 0.01 0.85 -0.19 -0.55 8.24 8.36 1fi0A4 VAL 31 HA -0.02 -0.01 0.38 -0.75 4.13 3.73 1fi0A4 VAL 31 HB -0.02 0.04 0.14 -0.04 2.12 2.24 1fi0A4 VAL 31 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.82 1fi0A4 VAL 31 HG23 -0.01 -0.05 -0.03 -0.04 0.95 0.82 1fi0A4 ARG 32 H -0.06 0.28 -0.51 -0.55 8.46 7.61 1fi0A4 ARG 32 HA -0.25 -0.05 0.51 -0.75 4.34 3.80 1fi0A4 ARG 32 HB2 -0.15 0.01 0.37 -0.04 1.90 2.10 1fi0A4 ARG 32 HB3 -0.89 -0.14 0.03 -0.04 1.80 0.76 1fi0A4 ARG 32 HG2 -0.13 -0.10 0.03 -0.04 1.67 1.43 1fi0A4 ARG 32 HG3 -0.09 0.01 0.00 -0.04 1.67 1.55 1fi0A4 ARG 32 HD2 0.01 -0.15 -0.63 -0.04 3.22 2.41 1fi0A4 ARG 32 HD3 0.06 -0.07 -0.13 -0.04 3.22 3.05 1fi0A4 HIS 33 H -0.06 0.43 -0.28 -0.55 8.41 7.95 1fi0A4 HIS 33 HA 0.00 0.13 0.64 -0.75 4.63 4.65 1fi0A4 HIS 33 HB2 0.00 -0.02 0.00 -0.04 3.26 3.20 1fi0A4 HIS 33 HB3 0.00 -0.07 0.03 -0.04 3.20 3.12 1fi0A4 HIS 33 HD2 0.00 -0.03 -0.04 -0.04 6.97 6.86 1fi0A4 HIS 33 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.61