============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 3 0.840 -3.238 37.077 9.457 -99.200 -91.000 PHE 6 1.000 -3.686 30.704 12.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stcI1 THR 5 HA 0.04 0.03 0.22 -0.75 4.39 3.92 1stcI1 THR 5 HB 0.07 -0.05 0.07 -0.04 4.32 4.38 1stcI1 THR 5 HG23 0.04 0.04 0.05 -0.04 1.22 1.31 1stcI1 THR 6 H 0.05 0.18 0.12 -0.55 8.28 8.08 1stcI1 THR 6 HA 0.05 0.11 0.39 -0.75 4.39 4.18 1stcI1 THR 6 HB 0.06 -0.02 0.10 -0.04 4.32 4.41 1stcI1 THR 6 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1stcI1 TYR 7 H 0.19 0.11 -0.09 -0.55 8.29 7.95 1stcI1 TYR 7 HA 0.11 0.10 0.41 -0.75 4.56 4.43 1stcI1 TYR 7 HB2 0.04 0.02 0.09 -0.04 3.06 3.16 1stcI1 TYR 7 HB3 0.04 -0.02 0.02 -0.04 2.98 2.99 1stcI1 TYR 7 HD2 0.10 -0.00 -0.02 -0.04 7.15 7.19 1stcI1 TYR 7 HE2 0.11 0.03 -0.02 -0.04 6.85 6.92 1stcI1 ALA 8 H 0.08 0.05 -0.45 -0.55 8.40 7.53 1stcI1 ALA 8 HA -0.17 0.01 0.43 -0.75 4.34 3.86 1stcI1 ALA 8 HB3 0.01 0.11 0.11 -0.04 1.41 1.60 1stcI1 ASP 9 H 0.03 0.63 0.07 -0.55 8.40 8.58 1stcI1 ASP 9 HA -0.00 0.03 0.40 -0.75 4.63 4.30 1stcI1 ASP 9 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 1stcI1 ASP 9 HB3 0.04 -0.03 0.00 -0.04 2.70 2.67 1stcI1 PHE 10 H 0.14 0.59 -0.26 -0.55 8.34 8.25 1stcI1 PHE 10 HA -0.03 -0.00 0.37 -0.75 4.62 4.21 1stcI1 PHE 10 HB2 0.02 0.02 0.11 -0.04 3.15 3.26 1stcI1 PHE 10 HB3 -0.09 0.19 0.17 -0.04 3.06 3.29 1stcI1 PHE 10 HD2 0.06 -0.02 0.01 -0.04 7.28 7.29 1stcI1 PHE 10 HE2 0.05 0.03 -0.01 -0.04 7.38 7.40 1stcI1 PHE 10 HZ 0.03 0.07 0.03 -0.04 7.32 7.41 1stcI1 ILE 11 H -0.18 0.43 -0.19 -0.55 8.25 7.76 1stcI1 ILE 11 HA -0.37 -0.01 0.42 -0.75 4.18 3.47 1stcI1 ILE 11 HB -0.24 0.13 0.18 -0.04 1.89 1.93 1stcI1 ILE 11 HG12 -0.27 -0.04 0.03 -0.04 1.49 1.17 1stcI1 ILE 11 HG13 -0.44 -0.03 0.04 -0.04 1.21 0.74 1stcI1 ILE 11 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.63 1stcI1 ILE 11 HD13 -0.96 0.04 -0.03 -0.04 0.88 -0.11 1stcI1 ALA 12 H -0.10 0.44 -0.14 -0.55 8.40 8.05 1stcI1 ALA 12 HA -0.08 0.01 0.34 -0.75 4.34 3.86 1stcI1 ALA 12 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 1stcI1 SER 13 H -0.08 0.36 -0.45 -0.55 8.46 7.75 1stcI1 SER 13 HA -0.03 0.03 0.42 -0.75 4.49 4.15 1stcI1 SER 13 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 1stcI1 SER 13 HB3 0.02 0.09 0.10 -0.04 3.93 4.10 1stcI1 GLY 14 H -0.17 0.41 -0.21 -0.55 8.43 7.91 1stcI1 GLY 14 HA2 -0.11 0.02 0.33 -0.51 4.01 3.73 1stcI1 GLY 14 HA3 -0.07 0.14 0.57 -0.51 4.01 4.14 1stcI1 ARG 15 H -0.16 0.16 -0.30 -0.55 8.46 7.62 1stcI1 ARG 15 HA -0.05 0.17 0.76 -0.75 4.34 4.47 1stcI1 ARG 15 HB2 0.03 -0.00 0.07 -0.04 1.90 1.96 1stcI1 ARG 15 HB3 0.03 -0.00 0.13 -0.04 1.80 1.91 1stcI1 ARG 15 HG2 -0.02 0.07 -0.29 -0.04 1.67 1.39 1stcI1 ARG 15 HG3 -0.01 0.04 -0.17 -0.04 1.67 1.49 1stcI1 ARG 15 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 1stcI1 ARG 15 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.19 1stcI1 THR 16 H -0.20 0.12 -0.39 -0.55 8.28 7.26 1stcI1 THR 16 HA -0.29 0.19 0.75 -0.75 4.39 4.29 1stcI1 THR 16 HB -0.29 -0.02 0.09 -0.04 4.32 4.06 1stcI1 THR 16 HG23 -1.02 -0.05 -0.08 -0.04 1.22 0.03 1stcI1 GLY 17 H -0.06 0.06 -0.23 -0.55 8.43 7.65 1stcI1 GLY 17 HA2 -0.00 0.16 0.72 -0.51 4.01 4.37 1stcI1 GLY 17 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 1stcI1 ARG 18 H 0.00 0.07 0.09 -0.55 8.46 8.08 1stcI1 ARG 18 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1stcI1 ARG 18 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 1stcI1 ARG 18 HB3 0.01 0.05 -0.08 -0.04 1.80 1.74 1stcI1 ARG 18 HG2 0.01 0.03 0.01 -0.04 1.67 1.69 1stcI1 ARG 18 HG3 0.02 0.00 -0.00 -0.04 1.67 1.65 1stcI1 ARG 18 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 1stcI1 ARG 18 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1stcI1 ARG 19 H 0.03 0.13 0.18 -0.55 8.46 8.24 1stcI1 ARG 19 HA 0.01 0.09 0.72 -0.75 4.34 4.41 1stcI1 ARG 19 HB2 0.03 -0.04 0.07 -0.04 1.90 1.91 1stcI1 ARG 19 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 1stcI1 ARG 19 HG2 0.04 0.01 -0.02 -0.04 1.67 1.65 1stcI1 ARG 19 HG3 0.04 0.12 0.01 -0.04 1.67 1.80 1stcI1 ARG 19 HD2 0.05 -0.04 0.02 -0.04 3.22 3.20 1stcI1 ARG 19 HD3 0.08 0.04 0.03 -0.04 3.22 3.34 1stcI1 ASN 20 H 0.01 0.13 0.16 -0.55 8.53 8.28 1stcI1 ASN 20 HA 0.01 0.12 0.62 -0.75 4.76 4.75 1stcI1 ASN 20 HB2 0.00 0.03 0.09 -0.04 2.88 2.96 1stcI1 ASN 20 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 1stcI1 ASN 20 HD21 0.00 0.02 -0.00 -0.04 7.03 7.00 1stcI1 ASN 20 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1stcI1 ALA 21 H 0.01 0.14 0.05 -0.55 8.40 8.05 1stcI1 ALA 21 HA 0.01 0.22 0.55 -0.75 4.34 4.36 1stcI1 ALA 21 HB3 0.01 0.02 0.06 -0.04 1.41 1.45