============================================================================= 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 19.288 -8.126 17.388 -99.200 -91.000 PHE 6 1.000 21.582 -4.471 11.801 -99.200 -91.000 HIS 19 0.900 24.315 10.285 -5.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apmI1 THR 5 HA 0.04 0.02 0.20 -0.75 4.39 3.90 1apmI1 THR 5 HB 0.08 -0.06 0.11 -0.04 4.32 4.40 1apmI1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 1apmI1 THR 6 H 0.06 0.16 0.13 -0.55 8.28 8.08 1apmI1 THR 6 HA 0.06 0.16 0.50 -0.75 4.39 4.35 1apmI1 THR 6 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 1apmI1 THR 6 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 1apmI1 TYR 7 H 0.20 0.08 -0.07 -0.55 8.29 7.95 1apmI1 TYR 7 HA 0.11 0.10 0.41 -0.75 4.56 4.42 1apmI1 TYR 7 HB2 0.03 0.02 0.10 -0.04 3.06 3.17 1apmI1 TYR 7 HB3 0.04 -0.03 0.06 -0.04 2.98 3.01 1apmI1 TYR 7 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 1apmI1 TYR 7 HE2 0.08 0.03 -0.03 -0.04 6.85 6.89 1apmI1 ALA 8 H 0.15 0.07 -0.32 -0.55 8.40 7.75 1apmI1 ALA 8 HA -0.07 0.02 0.32 -0.75 4.34 3.86 1apmI1 ALA 8 HB3 0.04 0.06 0.03 -0.04 1.41 1.51 1apmI1 ASP 9 H 0.03 0.40 -0.37 -0.55 8.40 7.92 1apmI1 ASP 9 HA -0.01 0.03 0.46 -0.75 4.63 4.35 1apmI1 ASP 9 HB2 0.05 0.07 0.19 -0.04 2.71 2.97 1apmI1 ASP 9 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 1apmI1 PHE 10 H 0.10 0.55 -0.03 -0.55 8.34 8.40 1apmI1 PHE 10 HA -0.06 -0.02 0.40 -0.75 4.62 4.18 1apmI1 PHE 10 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.13 1apmI1 PHE 10 HB3 -0.19 0.07 0.21 -0.04 3.06 3.11 1apmI1 PHE 10 HD2 -0.10 -0.03 -0.02 -0.04 7.28 7.08 1apmI1 PHE 10 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 1apmI1 PHE 10 HZ -0.01 0.09 0.03 -0.04 7.32 7.40 1apmI1 ILE 11 H -0.26 0.63 -0.05 -0.55 8.25 8.02 1apmI1 ILE 11 HA -0.43 -0.01 0.33 -0.75 4.18 3.31 1apmI1 ILE 11 HB -0.25 0.06 0.09 -0.04 1.89 1.75 1apmI1 ILE 11 HG12 -1.01 0.14 0.05 -0.04 1.49 0.62 1apmI1 ILE 11 HG13 -0.61 -0.08 -0.03 -0.04 1.21 0.45 1apmI1 ILE 11 HG23 -0.13 -0.02 -0.03 -0.04 0.93 0.71 1apmI1 ILE 11 HD13 -0.19 -0.01 -0.00 -0.04 0.88 0.63 1apmI1 ALA 12 H -0.15 0.34 -0.42 -0.55 8.40 7.63 1apmI1 ALA 12 HA -0.11 0.07 0.66 -0.75 4.34 4.21 1apmI1 ALA 12 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 1apmI1 SER 13 H -0.22 0.55 -0.24 -0.55 8.46 8.01 1apmI1 SER 13 HA -0.08 0.03 0.49 -0.75 4.49 4.17 1apmI1 SER 13 HB2 -0.05 -0.18 0.16 -0.04 3.95 3.84 1apmI1 SER 13 HB3 -0.06 0.12 0.16 -0.04 3.93 4.11 1apmI1 GLY 14 H -0.06 0.11 0.17 -0.55 8.43 8.10 1apmI1 GLY 14 HA2 -0.07 0.16 0.50 -0.51 4.01 4.09 1apmI1 GLY 14 HA3 -0.05 0.00 0.38 -0.51 4.01 3.84 1apmI1 ARG 15 H -0.12 0.10 -0.47 -0.55 8.46 7.42 1apmI1 ARG 15 HA -0.04 0.25 1.07 -0.75 4.34 4.87 1apmI1 ARG 15 HB2 0.05 -0.02 0.08 -0.04 1.90 1.97 1apmI1 ARG 15 HB3 0.04 0.04 0.10 -0.04 1.80 1.94 1apmI1 ARG 15 HG2 -0.00 0.12 -0.18 -0.04 1.67 1.57 1apmI1 ARG 15 HG3 -0.01 -0.15 -0.39 -0.04 1.67 1.07 1apmI1 ARG 15 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1apmI1 ARG 15 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1apmI1 THR 16 H -0.16 0.19 -0.20 -0.55 8.28 7.56 1apmI1 THR 16 HA -0.22 0.12 0.63 -0.75 4.39 4.17 1apmI1 THR 16 HB -0.25 -0.06 0.05 -0.04 4.32 4.01 1apmI1 THR 16 HG23 -0.77 0.03 -0.11 -0.04 1.22 0.33 1apmI1 GLY 17 H -0.05 0.00 -0.11 -0.55 8.43 7.73 1apmI1 GLY 17 HA2 -0.00 0.10 0.50 -0.51 4.01 4.10 1apmI1 GLY 17 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 1apmI1 ARG 18 H 0.01 0.06 0.11 -0.55 8.46 8.08 1apmI1 ARG 18 HA 0.03 0.06 0.41 -0.75 4.34 4.09 1apmI1 ARG 18 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1apmI1 ARG 18 HB3 0.02 0.00 -0.04 -0.04 1.80 1.73 1apmI1 ARG 18 HG2 0.02 0.04 0.03 -0.04 1.67 1.71 1apmI1 ARG 18 HG3 0.02 0.00 0.06 -0.04 1.67 1.71 1apmI1 ARG 18 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1apmI1 ARG 18 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1apmI1 ARG 19 H 0.03 0.12 0.16 -0.55 8.46 8.22 1apmI1 ARG 19 HA 0.02 0.10 0.79 -0.75 4.34 4.49 1apmI1 ARG 19 HB2 0.03 -0.05 0.12 -0.04 1.90 1.95 1apmI1 ARG 19 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 1apmI1 ARG 19 HG2 0.04 -0.01 -0.06 -0.04 1.67 1.60 1apmI1 ARG 19 HG3 0.05 0.17 -0.08 -0.04 1.67 1.77 1apmI1 ARG 19 HD2 0.04 -0.06 0.01 -0.04 3.22 3.17 1apmI1 ARG 19 HD3 0.09 0.10 0.01 -0.04 3.22 3.37 1apmI1 ASN 20 H 0.01 0.13 0.13 -0.55 8.53 8.26 1apmI1 ASN 20 HA 0.02 0.07 0.54 -0.75 4.76 4.63 1apmI1 ASN 20 HB2 0.02 -0.02 0.03 -0.04 2.88 2.87 1apmI1 ASN 20 HB3 0.03 0.09 0.02 -0.04 2.79 2.90 1apmI1 ASN 20 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1apmI1 ASN 20 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1apmI1 ALA 21 H 0.04 0.08 0.16 -0.55 8.40 8.13 1apmI1 ALA 21 HA 0.02 0.12 0.62 -0.75 4.34 4.34 1apmI1 ALA 21 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 1apmI1 ILE 22 H -0.01 0.14 0.19 -0.55 8.25 8.02 1apmI1 ILE 22 HA -0.24 0.12 0.75 -0.75 4.18 4.06 1apmI1 ILE 22 HB -0.14 -0.04 0.08 -0.04 1.89 1.74 1apmI1 ILE 22 HG12 -0.03 0.05 0.04 -0.04 1.49 1.51 1apmI1 ILE 22 HG13 -0.02 -0.06 0.14 -0.04 1.21 1.23 1apmI1 ILE 22 HG23 -0.07 0.03 -0.07 -0.04 0.93 0.78 1apmI1 ILE 22 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 1apmI1 HIS 23 H -0.59 -0.49 0.21 -0.55 8.41 7.00 1apmI1 HIS 23 HA 0.00 0.22 0.82 -0.75 4.63 4.92 1apmI1 HIS 23 HB2 0.00 0.02 -0.07 -0.04 3.26 3.17 1apmI1 HIS 23 HB3 0.00 0.09 -0.14 -0.04 3.20 3.11 1apmI1 HIS 23 HD2 0.00 0.12 -0.27 -0.04 6.97 6.78 1apmI1 HIS 23 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 1apmI1 ASP 24 H -0.41 -0.64 0.18 -0.55 8.40 6.98 1apmI1 ASP 24 HA 0.01 0.19 0.37 -0.75 4.63 4.44 1apmI1 ASP 24 HB2 0.40 -0.02 -0.27 -0.04 2.71 2.78 1apmI1 ASP 24 HB3 0.13 0.03 0.04 -0.04 2.70 2.85