============================================================================= 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 7.435 3.055 -2.247 -99.200 -91.000 TRP 6 1.040 5.373 -2.247 4.343 -99.200 -91.000 TRP6 6 1.020 3.803 -0.480 4.740 -99.200 -91.000 HIS 21 0.900 -16.386 -9.853 3.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A2 GLU 13 H -0.03 0.14 0.03 -0.55 8.60 8.19 1fi0A2 GLU 13 HA -0.26 -0.07 0.18 -0.75 4.29 3.39 1fi0A2 GLU 13 HB2 -0.11 0.04 0.08 -0.04 2.09 2.06 1fi0A2 GLU 13 HB3 -0.27 -0.06 0.15 -0.04 1.99 1.77 1fi0A2 GLU 13 HG2 0.06 -0.01 0.06 -0.04 2.34 2.40 1fi0A2 GLU 13 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 1fi0A2 PRO 14 HA -0.06 0.15 0.50 -0.51 4.44 4.52 1fi0A2 PRO 14 HB2 0.03 0.05 0.00 -0.04 2.28 2.32 1fi0A2 PRO 14 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1fi0A2 PRO 14 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 1fi0A2 PRO 14 HG3 0.04 0.11 0.09 -0.04 2.03 2.22 1fi0A2 PRO 14 HD2 0.17 0.08 0.22 -0.04 3.68 4.11 1fi0A2 PRO 14 HD3 0.02 0.18 0.18 -0.04 3.65 3.98 1fi0A2 TYR 15 H 0.03 0.20 -0.06 -0.55 8.29 7.91 1fi0A2 TYR 15 HA 0.12 0.09 0.44 -0.75 4.56 4.45 1fi0A2 TYR 15 HB2 -0.02 0.02 0.05 -0.04 3.06 3.08 1fi0A2 TYR 15 HB3 -0.09 0.07 0.10 -0.04 2.98 3.02 1fi0A2 TYR 15 HD2 0.04 -0.01 -0.17 -0.04 7.15 6.98 1fi0A2 TYR 15 HE2 0.02 0.06 -0.01 -0.04 6.85 6.88 1fi0A2 ASN 16 H -1.02 0.14 -0.54 -0.55 8.53 6.55 1fi0A2 ASN 16 HA -0.06 0.03 0.31 -0.75 4.76 4.28 1fi0A2 ASN 16 HB2 -0.27 0.24 0.09 -0.04 2.88 2.90 1fi0A2 ASN 16 HB3 -0.12 0.03 -0.02 -0.04 2.79 2.64 1fi0A2 ASN 16 HD21 -0.14 0.04 0.05 -0.04 7.03 6.94 1fi0A2 ASN 16 HD22 -0.13 -0.01 0.04 -0.04 7.74 7.60 1fi0A2 GLU 17 H -0.02 0.27 -0.32 -0.55 8.60 7.97 1fi0A2 GLU 17 HA 0.02 0.06 0.48 -0.75 4.29 4.09 1fi0A2 GLU 17 HB2 0.02 0.01 0.06 -0.04 2.09 2.15 1fi0A2 GLU 17 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1fi0A2 GLU 17 HG2 0.08 0.20 0.15 -0.04 2.34 2.73 1fi0A2 GLU 17 HG3 0.11 -0.01 -0.15 -0.04 2.34 2.25 1fi0A2 TRP 18 H 0.28 0.19 -0.19 -0.55 7.97 7.70 1fi0A2 TRP 18 HA 0.02 0.06 0.43 -0.75 4.62 4.38 1fi0A2 TRP 18 HB2 0.05 0.01 0.15 -0.04 3.23 3.39 1fi0A2 TRP 18 HB3 0.10 0.01 0.29 -0.04 3.23 3.59 1fi0A2 TRP 18 HD1 0.03 0.01 0.02 -0.04 7.22 7.23 1fi0A2 TRP 18 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 1fi0A2 TRP 18 HE3 0.08 -0.03 -0.12 -0.04 7.59 7.48 1fi0A2 TRP 18 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1fi0A2 TRP 18 HZ3 0.03 -0.00 -0.03 -0.04 7.13 7.09 1fi0A2 TRP 18 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1fi0A2 THR 19 H 0.60 0.59 0.01 -0.55 8.28 8.93 1fi0A2 THR 19 HA -0.10 0.05 0.44 -0.75 4.39 4.03 1fi0A2 THR 19 HB 0.26 0.05 0.02 -0.04 4.32 4.61 1fi0A2 THR 19 HG23 0.35 -0.00 0.01 -0.04 1.22 1.54 1fi0A2 LEU 20 H 0.11 0.48 -0.11 -0.55 8.37 8.30 1fi0A2 LEU 20 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 1fi0A2 LEU 20 HB2 0.02 0.16 0.30 -0.04 1.64 2.08 1fi0A2 LEU 20 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1fi0A2 LEU 20 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 1fi0A2 LEU 20 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 1fi0A2 LEU 20 HD23 0.01 -0.06 -0.05 -0.04 0.89 0.76 1fi0A2 GLU 21 H -0.05 0.60 -0.24 -0.55 8.60 8.36 1fi0A2 GLU 21 HA -0.07 -0.01 0.44 -0.75 4.29 3.90 1fi0A2 GLU 21 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.16 1fi0A2 GLU 21 HB3 -0.16 0.10 0.22 -0.04 1.99 2.12 1fi0A2 GLU 21 HG2 -0.09 -0.03 -0.02 -0.04 2.34 2.17 1fi0A2 GLU 21 HG3 -0.12 -0.02 -0.14 -0.04 2.34 2.02 1fi0A2 LEU 22 H -0.31 0.46 -0.27 -0.55 8.37 7.70 1fi0A2 LEU 22 HA -0.27 0.02 0.44 -0.75 4.35 3.78 1fi0A2 LEU 22 HB2 -0.90 0.11 0.19 -0.04 1.64 1.00 1fi0A2 LEU 22 HB3 -0.41 0.09 0.23 -0.04 1.64 1.51 1fi0A2 LEU 22 HG -0.24 -0.04 0.05 -0.04 1.64 1.37 1fi0A2 LEU 22 HD13 -0.56 -0.00 0.02 -0.04 0.93 0.35 1fi0A2 LEU 22 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 1fi0A2 LEU 23 H -0.12 0.59 -0.07 -0.55 8.37 8.22 1fi0A2 LEU 23 HA -0.06 0.02 0.48 -0.75 4.35 4.05 1fi0A2 LEU 23 HB2 -0.03 0.16 0.17 -0.04 1.64 1.89 1fi0A2 LEU 23 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 1fi0A2 LEU 23 HG -0.04 0.14 0.10 -0.04 1.64 1.80 1fi0A2 LEU 23 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1fi0A2 LEU 23 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1fi0A2 GLU 24 H -0.07 0.48 -0.38 -0.55 8.60 8.08 1fi0A2 GLU 24 HA -0.03 -0.05 0.38 -0.75 4.29 3.84 1fi0A2 GLU 24 HB2 -0.06 0.40 0.19 -0.04 2.09 2.58 1fi0A2 GLU 24 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 1fi0A2 GLU 24 HG2 -0.04 0.15 0.15 -0.04 2.34 2.56 1fi0A2 GLU 24 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 1fi0A2 GLU 25 H -0.07 0.41 -0.80 -0.55 8.60 7.60 1fi0A2 GLU 25 HA -0.03 0.04 0.49 -0.75 4.29 4.03 1fi0A2 GLU 25 HB2 -0.06 0.15 0.15 -0.04 2.09 2.29 1fi0A2 GLU 25 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.94 1fi0A2 GLU 25 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.19 1fi0A2 GLU 25 HG3 -0.09 0.22 0.16 -0.04 2.34 2.59 1fi0A2 LEU 26 H -0.03 0.53 -0.04 -0.55 8.37 8.28 1fi0A2 LEU 26 HA -0.00 0.08 0.61 -0.75 4.35 4.28 1fi0A2 LEU 26 HB2 -0.02 0.12 0.30 -0.04 1.64 1.99 1fi0A2 LEU 26 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.62 1fi0A2 LEU 26 HG -0.03 0.02 0.02 -0.04 1.64 1.61 1fi0A2 LEU 26 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1fi0A2 LEU 26 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1fi0A2 LYS 27 H -0.02 0.64 0.02 -0.55 8.42 8.51 1fi0A2 LYS 27 HA -0.00 0.02 0.39 -0.75 4.32 3.98 1fi0A2 LYS 27 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 1fi0A2 LYS 27 HB3 -0.02 0.10 0.14 -0.04 1.79 1.98 1fi0A2 LYS 27 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1fi0A2 LYS 27 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1fi0A2 LYS 27 HD2 -0.01 0.01 -0.58 -0.04 1.69 1.06 1fi0A2 LYS 27 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 1fi0A2 LYS 27 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1fi0A2 LYS 27 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1fi0A2 SER 28 H -0.01 0.51 -0.20 -0.55 8.46 8.22 1fi0A2 SER 28 HA -0.02 0.01 0.33 -0.75 4.49 4.05 1fi0A2 SER 28 HB2 -0.01 0.10 0.08 -0.04 3.95 4.09 1fi0A2 SER 28 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.88 1fi0A2 GLU 29 H 0.02 0.23 -0.59 -0.55 8.60 7.71 1fi0A2 GLU 29 HA 0.16 0.04 0.39 -0.75 4.29 4.12 1fi0A2 GLU 29 HB2 0.04 0.22 0.27 -0.04 2.09 2.59 1fi0A2 GLU 29 HB3 0.10 -0.04 0.05 -0.04 1.99 2.06 1fi0A2 GLU 29 HG2 0.08 -0.05 0.05 -0.04 2.34 2.38 1fi0A2 GLU 29 HG3 0.03 0.20 0.15 -0.04 2.34 2.69 1fi0A2 ALA 30 H 0.04 0.60 0.03 -0.55 8.40 8.53 1fi0A2 ALA 30 HA 0.07 0.03 0.39 -0.75 4.34 4.08 1fi0A2 ALA 30 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 1fi0A2 VAL 31 H -0.00 0.96 -0.10 -0.55 8.24 8.55 1fi0A2 VAL 31 HA -0.03 -0.03 0.37 -0.75 4.13 3.69 1fi0A2 VAL 31 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1fi0A2 VAL 31 HG13 -0.04 -0.03 -0.02 -0.04 0.97 0.85 1fi0A2 VAL 31 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.87 1fi0A2 ARG 32 H -0.08 0.32 -0.59 -0.55 8.46 7.56 1fi0A2 ARG 32 HA -0.25 -0.05 0.50 -0.75 4.34 3.78 1fi0A2 ARG 32 HB2 -0.19 0.06 0.40 -0.04 1.90 2.14 1fi0A2 ARG 32 HB3 -0.95 -0.14 0.03 -0.04 1.80 0.70 1fi0A2 ARG 32 HG2 -0.15 -0.11 0.03 -0.04 1.67 1.40 1fi0A2 ARG 32 HG3 -0.11 -0.03 0.03 -0.04 1.67 1.52 1fi0A2 ARG 32 HD2 -0.02 -0.17 -0.33 -0.04 3.22 2.65 1fi0A2 ARG 32 HD3 0.04 -0.07 -0.26 -0.04 3.22 2.89 1fi0A2 HIS 33 H -0.07 0.53 -0.20 -0.55 8.41 8.13 1fi0A2 HIS 33 HA -0.00 0.13 0.67 -0.75 4.63 4.67 1fi0A2 HIS 33 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.21 1fi0A2 HIS 33 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.12 1fi0A2 HIS 33 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1fi0A2 HIS 33 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61