============================================================================= 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 5 0.840 -7.723 -4.945 0.308 -99.200 -91.000 PHE 9 1.000 3.335 -2.164 -1.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mxpA12 GLY 1 HA2 -0.02 0.01 0.12 -0.51 4.01 3.61 1mxpA12 GLY 1 HA3 -0.02 -0.07 0.17 -0.51 4.01 3.58 1mxpA12 CYS 2 H -0.02 0.14 0.06 -0.55 8.50 8.13 1mxpA12 CYS 2 HA 0.00 0.04 0.36 -0.75 4.58 4.24 1mxpA12 CYS 2 HB2 0.00 -0.14 0.08 -0.04 2.97 2.88 1mxpA12 CYS 2 HB3 -0.01 0.06 0.12 -0.04 2.97 3.11 1mxpA12 CYS 3 H -0.03 0.13 -0.44 -0.55 8.50 7.62 1mxpA12 CYS 3 HA 0.03 -0.02 0.54 -0.75 4.58 4.37 1mxpA12 CYS 3 HB2 -0.06 -0.12 0.05 -0.04 2.97 2.80 1mxpA12 CYS 3 HB3 -0.03 0.05 0.09 -0.04 2.97 3.04 1mxpA12 SER 4 H 0.02 0.35 0.01 -0.55 8.46 8.29 1mxpA12 SER 4 HA -0.11 0.10 0.35 -0.75 4.49 4.07 1mxpA12 SER 4 HB2 -0.28 -0.09 0.12 -0.04 3.95 3.66 1mxpA12 SER 4 HB3 -0.36 -0.05 0.03 -0.04 3.93 3.51 1mxpA12 TYR 5 H 0.12 -0.02 -0.10 -0.55 8.29 7.73 1mxpA12 TYR 5 HA 0.01 0.12 0.55 -0.75 4.56 4.49 1mxpA12 TYR 5 HB2 0.03 -0.01 -0.04 -0.04 3.06 3.00 1mxpA12 TYR 5 HB3 0.02 0.02 0.03 -0.04 2.98 3.00 1mxpA12 TYR 5 HD2 0.02 0.01 0.03 -0.04 7.15 7.17 1mxpA12 TYR 5 HE2 0.02 -0.00 0.00 -0.04 6.85 6.82 1mxpA12 PRO 6 HA 0.04 0.10 0.40 -0.51 4.44 4.47 1mxpA12 PRO 6 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 1mxpA12 PRO 6 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 1mxpA12 PRO 6 HG2 0.07 -0.00 0.10 -0.04 2.03 2.15 1mxpA12 PRO 6 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1mxpA12 PRO 6 HD2 0.19 0.05 0.19 -0.04 3.68 4.07 1mxpA12 PRO 6 HD3 0.08 0.17 0.20 -0.04 3.65 4.06 1mxpA12 PRO 7 HA 0.04 0.07 0.34 -0.51 4.44 4.38 1mxpA12 PRO 7 HB2 0.05 0.00 0.04 -0.04 2.28 2.33 1mxpA12 PRO 7 HB3 0.04 0.02 0.05 -0.04 2.02 2.08 1mxpA12 PRO 7 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 1mxpA12 PRO 7 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 1mxpA12 PRO 7 HD2 0.14 0.03 -0.11 -0.04 3.68 3.70 1mxpA12 PRO 7 HD3 0.07 0.10 0.14 -0.04 3.65 3.92 1mxpA12 CYS 8 H 0.03 0.31 0.27 -0.55 8.50 8.56 1mxpA12 CYS 8 HA 0.11 0.08 0.90 -0.75 4.58 4.91 1mxpA12 CYS 8 HB2 -0.05 0.10 0.13 -0.04 2.97 3.11 1mxpA12 CYS 8 HB3 -0.16 -0.17 0.03 -0.04 2.97 2.63 1mxpA12 PHE 9 H 0.35 0.20 0.12 -0.55 8.34 8.46 1mxpA12 PHE 9 HA 0.01 0.12 0.41 -0.75 4.62 4.40 1mxpA12 PHE 9 HB2 0.00 0.01 0.10 -0.04 3.15 3.22 1mxpA12 PHE 9 HB3 0.00 0.02 0.08 -0.04 3.06 3.12 1mxpA12 PHE 9 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.21 1mxpA12 PHE 9 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1mxpA12 PHE 9 HZ 0.01 -0.12 -0.32 -0.04 7.32 6.85 1mxpA12 ALA 10 H -0.73 -0.05 -0.49 -0.55 8.40 6.58 1mxpA12 ALA 10 HA -0.65 0.18 0.32 -0.75 4.34 3.44 1mxpA12 ALA 10 HB3 -0.35 0.01 0.05 -0.04 1.41 1.08 1mxpA12 THR 11 H -0.11 0.27 0.37 -0.55 8.28 8.25 1mxpA12 THR 11 HA -0.05 0.18 0.70 -0.75 4.39 4.47 1mxpA12 THR 11 HB 0.02 -0.05 0.17 -0.04 4.32 4.42 1mxpA12 THR 11 HG23 0.00 -0.01 0.13 -0.04 1.22 1.30 1mxpA12 ASN 12 H -0.10 0.03 -0.93 -0.55 8.53 6.98 1mxpA12 ASN 12 HA -0.05 0.03 0.20 -0.75 4.76 4.18 1mxpA12 ASN 12 HB2 -0.02 0.01 0.04 -0.04 2.88 2.87 1mxpA12 ASN 12 HB3 -0.01 0.13 0.43 -0.04 2.79 3.30 1mxpA12 ASN 12 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 1mxpA12 ASN 12 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 1mxpA12 PRO 13 HA 0.01 0.08 0.08 -0.51 4.44 4.10 1mxpA12 PRO 13 HB2 0.04 0.02 -0.05 -0.04 2.28 2.26 1mxpA12 PRO 13 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 1mxpA12 PRO 13 HG2 0.07 -0.00 0.04 -0.04 2.03 2.10 1mxpA12 PRO 13 HG3 0.03 0.08 0.01 -0.04 2.03 2.11 1mxpA12 PRO 13 HD2 -0.00 -0.07 -0.23 -0.04 3.68 3.33 1mxpA12 PRO 13 HD3 0.00 0.39 -0.37 -0.04 3.65 3.64 1mxpA12 ASP 14 H 0.06 0.12 -0.07 -0.55 8.40 7.96 1mxpA12 ASP 14 HA 0.08 0.18 0.86 -0.75 4.63 5.00 1mxpA12 ASP 14 HB2 0.12 0.04 -0.09 -0.04 2.71 2.74 1mxpA12 ASP 14 HB3 0.33 -0.03 0.03 -0.04 2.70 3.00 1mxpA12 CYS 15 H 0.08 0.27 0.01 -0.55 8.50 8.31 1mxpA12 CYS 15 HA 0.06 0.08 0.16 -0.75 4.58 4.13 1mxpA12 CYS 15 HB2 -0.29 0.12 -0.14 -0.04 2.97 2.62 1mxpA12 CYS 15 HB3 -0.08 0.06 -0.21 -0.04 2.97 2.70