============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 55.237 -8.421 18.504 -99.200 -91.000 PHE 6 1.000 57.006 -4.841 11.781 -99.200 -91.000 HIS 19 0.900 60.942 9.849 -5.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gfcI1 THR 5 HA 0.05 0.03 0.20 -0.75 4.39 3.91 2gfcI1 THR 5 HB 0.09 -0.07 0.09 -0.04 4.32 4.40 2gfcI1 THR 5 HG23 0.06 0.04 0.05 -0.04 1.22 1.32 2gfcI1 THR 6 H 0.06 0.16 0.11 -0.55 8.28 8.06 2gfcI1 THR 6 HA 0.05 0.12 0.40 -0.75 4.39 4.21 2gfcI1 THR 6 HB 0.05 -0.02 0.13 -0.04 4.32 4.45 2gfcI1 THR 6 HG23 0.03 0.02 0.01 -0.04 1.22 1.23 2gfcI1 TYR 7 H 0.19 0.07 -0.12 -0.55 8.29 7.89 2gfcI1 TYR 7 HA 0.10 0.09 0.35 -0.75 4.56 4.35 2gfcI1 TYR 7 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 2gfcI1 TYR 7 HB3 0.03 -0.04 0.09 -0.04 2.98 3.03 2gfcI1 TYR 7 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.11 2gfcI1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 2gfcI1 ALA 8 H 0.12 0.09 -0.28 -0.55 8.40 7.78 2gfcI1 ALA 8 HA -0.24 0.02 0.32 -0.75 4.34 3.69 2gfcI1 ALA 8 HB3 0.03 0.06 0.04 -0.04 1.41 1.50 2gfcI1 ASP 9 H 0.01 0.48 -0.23 -0.55 8.40 8.11 2gfcI1 ASP 9 HA -0.02 0.03 0.43 -0.75 4.63 4.32 2gfcI1 ASP 9 HB2 0.04 0.07 0.18 -0.04 2.71 2.96 2gfcI1 ASP 9 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 2gfcI1 PHE 10 H 0.10 0.54 -0.11 -0.55 8.34 8.32 2gfcI1 PHE 10 HA -0.06 -0.01 0.36 -0.75 4.62 4.16 2gfcI1 PHE 10 HB2 -0.03 -0.03 0.10 -0.04 3.15 3.15 2gfcI1 PHE 10 HB3 -0.11 0.09 0.21 -0.04 3.06 3.20 2gfcI1 PHE 10 HD2 -0.03 -0.03 -0.02 -0.04 7.28 7.15 2gfcI1 PHE 10 HE2 0.00 0.03 -0.02 -0.04 7.38 7.34 2gfcI1 PHE 10 HZ -0.00 0.07 0.04 -0.04 7.32 7.39 2gfcI1 ILE 11 H -0.23 0.57 -0.05 -0.55 8.25 7.99 2gfcI1 ILE 11 HA -0.37 0.01 0.28 -0.75 4.18 3.34 2gfcI1 ILE 11 HB -0.38 0.06 0.11 -0.04 1.89 1.64 2gfcI1 ILE 11 HG12 -0.79 0.15 0.07 -0.04 1.49 0.88 2gfcI1 ILE 11 HG13 -0.90 -0.08 -0.03 -0.04 1.21 0.16 2gfcI1 ILE 11 HG23 -0.15 -0.02 -0.07 -0.04 0.93 0.66 2gfcI1 ILE 11 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 2gfcI1 ALA 12 H -0.15 0.40 -0.33 -0.55 8.40 7.78 2gfcI1 ALA 12 HA -0.10 0.04 0.63 -0.75 4.34 4.15 2gfcI1 ALA 12 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.36 2gfcI1 SER 13 H -0.20 0.40 -0.37 -0.55 8.46 7.75 2gfcI1 SER 13 HA -0.08 0.03 0.60 -0.75 4.49 4.29 2gfcI1 SER 13 HB2 -0.05 -0.14 0.15 -0.04 3.95 3.86 2gfcI1 SER 13 HB3 -0.07 0.17 0.16 -0.04 3.93 4.15 2gfcI1 GLY 14 H -0.06 0.11 0.15 -0.55 8.43 8.09 2gfcI1 GLY 14 HA2 -0.08 0.16 0.55 -0.51 4.01 4.14 2gfcI1 GLY 14 HA3 -0.05 0.01 0.37 -0.51 4.01 3.83 2gfcI1 ARG 15 H -0.13 0.13 -0.41 -0.55 8.46 7.50 2gfcI1 ARG 15 HA -0.04 0.20 0.84 -0.75 4.34 4.59 2gfcI1 ARG 15 HB2 0.02 -0.01 0.07 -0.04 1.90 1.93 2gfcI1 ARG 15 HB3 0.04 0.04 0.14 -0.04 1.80 1.98 2gfcI1 ARG 15 HG2 -0.01 0.10 -0.15 -0.04 1.67 1.57 2gfcI1 ARG 15 HG3 -0.01 -0.13 -0.27 -0.04 1.67 1.22 2gfcI1 ARG 15 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 2gfcI1 ARG 15 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 2gfcI1 THR 16 H -0.19 0.18 -0.20 -0.55 8.28 7.53 2gfcI1 THR 16 HA -0.18 0.22 0.96 -0.75 4.39 4.64 2gfcI1 THR 16 HB -0.29 -0.06 0.10 -0.04 4.32 4.03 2gfcI1 THR 16 HG23 -0.93 -0.02 -0.11 -0.04 1.22 0.12 2gfcI1 GLY 17 H -0.06 0.03 -0.10 -0.55 8.43 7.76 2gfcI1 GLY 17 HA2 -0.01 0.14 0.75 -0.51 4.01 4.38 2gfcI1 GLY 17 HA3 -0.02 0.01 0.31 -0.51 4.01 3.81 2gfcI1 ARG 18 H 0.01 0.06 0.09 -0.55 8.46 8.07 2gfcI1 ARG 18 HA 0.02 0.04 0.36 -0.75 4.34 4.01 2gfcI1 ARG 18 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2gfcI1 ARG 18 HB3 0.01 0.05 -0.03 -0.04 1.80 1.79 2gfcI1 ARG 18 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 2gfcI1 ARG 18 HG3 0.01 -0.04 0.08 -0.04 1.67 1.69 2gfcI1 ARG 18 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2gfcI1 ARG 18 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 2gfcI1 ARG 19 H 0.02 0.12 0.17 -0.55 8.46 8.22 2gfcI1 ARG 19 HA 0.01 0.12 0.70 -0.75 4.34 4.42 2gfcI1 ARG 19 HB2 0.03 -0.06 0.08 -0.04 1.90 1.90 2gfcI1 ARG 19 HB3 0.02 0.05 -0.02 -0.04 1.80 1.81 2gfcI1 ARG 19 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 2gfcI1 ARG 19 HG3 0.04 0.21 -0.13 -0.04 1.67 1.75 2gfcI1 ARG 19 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.16 2gfcI1 ARG 19 HD3 0.09 0.12 0.00 -0.04 3.22 3.39 2gfcI1 ASN 20 H 0.01 0.14 0.15 -0.55 8.53 8.28 2gfcI1 ASN 20 HA 0.02 0.06 0.63 -0.75 4.76 4.71 2gfcI1 ASN 20 HB2 0.01 -0.00 0.09 -0.04 2.88 2.93 2gfcI1 ASN 20 HB3 0.02 0.08 0.11 -0.04 2.79 2.96 2gfcI1 ASN 20 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2gfcI1 ASN 20 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 2gfcI1 ALA 21 H 0.03 0.07 0.17 -0.55 8.40 8.12 2gfcI1 ALA 21 HA 0.02 0.06 0.68 -0.75 4.34 4.35 2gfcI1 ALA 21 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2gfcI1 ILE 22 H 0.01 0.10 0.16 -0.55 8.25 7.97 2gfcI1 ILE 22 HA -0.13 0.22 0.86 -0.75 4.18 4.37 2gfcI1 ILE 22 HB -0.10 -0.01 0.13 -0.04 1.89 1.86 2gfcI1 ILE 22 HG12 -0.02 0.02 -0.00 -0.04 1.49 1.45 2gfcI1 ILE 22 HG13 -0.01 -0.07 0.10 -0.04 1.21 1.19 2gfcI1 ILE 22 HG23 -0.06 0.03 -0.08 -0.04 0.93 0.78 2gfcI1 ILE 22 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 2gfcI1 HIS 23 H -0.33 0.42 0.24 -0.55 8.41 8.19 2gfcI1 HIS 23 HA 0.00 0.05 0.48 -0.75 4.63 4.41 2gfcI1 HIS 23 HB2 0.00 -0.03 0.07 -0.04 3.26 3.27 2gfcI1 HIS 23 HB3 0.00 0.13 -0.17 -0.04 3.20 3.11 2gfcI1 HIS 23 HD2 0.00 0.03 -0.27 -0.04 6.97 6.69 2gfcI1 HIS 23 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61 2gfcI1 ASP 24 H 0.13 0.11 0.04 -0.55 8.40 8.14 2gfcI1 ASP 24 HA 0.04 0.37 1.05 -0.75 4.63 5.33 2gfcI1 ASP 24 HB2 0.03 0.03 0.08 -0.04 2.71 2.82 2gfcI1 ASP 24 HB3 0.02 0.04 -0.04 -0.04 2.70 2.68