============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 17 0.840 -2.709 6.696 0.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hm5A2 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 2hm5A2 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.59 2hm5A2 SER 2 H -0.00 0.14 0.08 -0.55 8.46 8.13 2hm5A2 SER 2 HA -0.00 -0.07 0.47 -0.75 4.49 4.13 2hm5A2 SER 2 HB2 -0.01 0.02 0.15 -0.04 3.95 4.08 2hm5A2 SER 2 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 2hm5A2 GLN 3 H -0.00 0.01 0.20 -0.55 8.47 8.13 2hm5A2 GLN 3 HA -0.00 0.14 0.46 -0.75 4.36 4.21 2hm5A2 GLN 3 HB2 -0.00 0.17 -0.37 -0.04 2.15 1.91 2hm5A2 GLN 3 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 2hm5A2 GLN 3 HG2 -0.00 -0.06 0.14 -0.04 2.40 2.44 2hm5A2 GLN 3 HG3 -0.00 0.04 0.09 -0.04 2.39 2.47 2hm5A2 GLN 3 HE21 -0.00 0.06 -0.01 -0.04 6.97 6.98 2hm5A2 GLN 3 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2hm5A2 ILE 4 H -0.00 0.06 0.14 -0.55 8.25 7.90 2hm5A2 ILE 4 HA -0.00 0.23 0.86 -0.75 4.18 4.51 2hm5A2 ILE 4 HB -0.00 -0.06 0.04 -0.04 1.89 1.84 2hm5A2 ILE 4 HG12 -0.00 -0.14 0.01 -0.04 1.49 1.32 2hm5A2 ILE 4 HG13 0.00 0.04 0.01 -0.04 1.21 1.22 2hm5A2 ILE 4 HG23 0.00 -0.07 0.01 -0.04 0.93 0.83 2hm5A2 ILE 4 HD13 0.00 0.04 -0.08 -0.04 0.88 0.80 2hm5A2 THR 5 H 0.00 0.13 0.13 -0.55 8.28 8.00 2hm5A2 THR 5 HA -0.00 0.17 0.51 -0.75 4.39 4.32 2hm5A2 THR 5 HB 0.00 0.05 0.01 -0.04 4.32 4.33 2hm5A2 THR 5 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2hm5A2 GLY 6 H 0.00 -0.03 -0.18 -0.55 8.43 7.67 2hm5A2 GLY 6 HA2 -0.00 0.14 0.34 -0.51 4.01 3.98 2hm5A2 GLY 6 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 2hm5A2 THR 7 H -0.00 0.14 -0.00 -0.55 8.28 7.86 2hm5A2 THR 7 HA 0.01 0.14 0.64 -0.75 4.39 4.43 2hm5A2 THR 7 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 2hm5A2 THR 7 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2hm5A2 CYS 8 H -0.00 0.01 0.04 -0.55 8.50 8.01 2hm5A2 CYS 8 HA 0.02 0.09 0.47 -0.75 4.58 4.40 2hm5A2 CYS 8 HB2 -0.03 0.06 0.05 -0.04 2.97 3.01 2hm5A2 CYS 8 HB3 -0.05 0.01 -0.03 -0.04 2.97 2.86 2hm5A2 PRO 9 HA 0.02 0.18 0.36 -0.51 4.44 4.49 2hm5A2 PRO 9 HB2 0.06 -0.20 0.11 -0.04 2.28 2.21 2hm5A2 PRO 9 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 2hm5A2 PRO 9 HG2 0.16 -0.09 0.01 -0.04 2.03 2.06 2hm5A2 PRO 9 HG3 0.09 0.10 0.08 -0.04 2.03 2.26 2hm5A2 PRO 9 HD2 0.09 0.06 0.18 -0.04 3.68 3.97 2hm5A2 PRO 9 HD3 0.06 0.31 0.26 -0.04 3.65 4.24 2hm5A2 SER 10 H 0.03 0.18 0.16 -0.55 8.46 8.28 2hm5A2 SER 10 HA 0.01 0.16 0.41 -0.75 4.49 4.32 2hm5A2 SER 10 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 2hm5A2 SER 10 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 2hm5A2 GLY 11 H 0.06 0.10 -0.12 -0.55 8.43 7.92 2hm5A2 GLY 11 HA2 0.08 -0.00 0.37 -0.51 4.01 3.94 2hm5A2 GLY 11 HA3 0.16 0.08 0.27 -0.51 4.01 4.01 2hm5A2 CYS 12 H 0.05 0.15 -0.69 -0.55 8.50 7.46 2hm5A2 CYS 12 HA -0.28 0.23 0.35 -0.75 4.58 4.12 2hm5A2 CYS 12 HB2 -0.06 0.17 -0.13 -0.04 2.97 2.90 2hm5A2 CYS 12 HB3 -0.15 0.02 -0.28 -0.04 2.97 2.52 2hm5A2 SER 13 H -0.01 0.26 -0.25 -0.55 8.46 7.91 2hm5A2 SER 13 HA -0.03 0.00 0.43 -0.75 4.49 4.14 2hm5A2 SER 13 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2hm5A2 SER 13 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 2hm5A2 GLY 14 H 0.00 0.58 -0.16 -0.55 8.43 8.31 2hm5A2 GLY 14 HA2 0.00 0.04 0.60 -0.51 4.01 4.14 2hm5A2 GLY 14 HA3 0.01 -0.06 0.29 -0.51 4.01 3.75 2hm5A2 ASP 15 H 0.04 0.10 0.14 -0.55 8.40 8.13 2hm5A2 ASP 15 HA 0.03 0.03 0.65 -0.75 4.63 4.59 2hm5A2 ASP 15 HB2 0.15 -0.01 0.22 -0.04 2.71 3.03 2hm5A2 ASP 15 HB3 0.11 -0.03 -0.01 -0.04 2.70 2.74 2hm5A2 CYS 16 H -0.01 0.19 0.13 -0.55 8.50 8.27 2hm5A2 CYS 16 HA -0.20 0.15 0.55 -0.75 4.58 4.33 2hm5A2 CYS 16 HB2 -0.05 0.06 0.08 -0.04 2.97 3.02 2hm5A2 CYS 16 HB3 -0.03 -0.07 0.21 -0.04 2.97 3.03 2hm5A2 TYR 17 H -0.39 0.36 0.12 -0.55 8.29 7.83 2hm5A2 TYR 17 HA 0.00 0.13 0.46 -0.75 4.56 4.39 2hm5A2 TYR 17 HB2 0.00 -0.07 0.08 -0.04 3.06 3.03 2hm5A2 TYR 17 HB3 0.00 0.01 0.04 -0.04 2.98 2.98 2hm5A2 TYR 17 HD2 0.00 -0.03 -0.10 -0.04 7.15 6.98 2hm5A2 TYR 17 HE2 0.00 -0.05 -0.20 -0.04 6.85 6.56 2hm5A2 PRO 18 HA 0.03 0.14 0.37 -0.51 4.44 4.47 2hm5A2 PRO 18 HB2 0.07 -0.03 0.04 -0.04 2.28 2.32 2hm5A2 PRO 18 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 2hm5A2 PRO 18 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2hm5A2 PRO 18 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 2hm5A2 PRO 18 HD2 0.15 0.05 0.19 -0.04 3.68 4.03 2hm5A2 PRO 18 HD3 0.11 0.17 0.22 -0.04 3.65 4.10 2hm5A2 GLU 19 H 0.22 0.05 -0.20 -0.55 8.60 8.13 2hm5A2 GLU 19 HA 0.06 0.13 0.41 -0.75 4.29 4.14 2hm5A2 GLU 19 HB2 0.23 -0.04 0.00 -0.04 2.09 2.24 2hm5A2 GLU 19 HB3 0.12 0.01 0.07 -0.04 1.99 2.15 2hm5A2 GLU 19 HG2 0.07 -0.05 -0.02 -0.04 2.34 2.30 2hm5A2 GLU 19 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 2hm5A2 CYS 20 H -0.08 0.35 -0.73 -0.55 8.50 7.49 2hm5A2 CYS 20 HA -0.18 -0.03 0.39 -0.75 4.58 4.02 2hm5A2 CYS 20 HB2 -0.32 0.28 0.08 -0.04 2.97 2.96 2hm5A2 CYS 20 HB3 -0.27 -0.00 -0.04 -0.04 2.97 2.61 2hm5A2 PRO 21 HA -0.02 0.07 0.31 -0.51 4.44 4.29 2hm5A2 PRO 21 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 2hm5A2 PRO 21 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2hm5A2 PRO 21 HG2 -0.01 -0.08 0.06 -0.04 2.03 1.95 2hm5A2 PRO 21 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2hm5A2 PRO 21 HD2 -0.06 -0.03 0.18 -0.04 3.68 3.73 2hm5A2 PRO 21 HD3 -0.00 0.28 0.28 -0.04 3.65 4.17 2hm5A2 PRO 22 HA -0.03 0.07 0.50 -0.51 4.44 4.47 2hm5A2 PRO 22 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 2hm5A2 PRO 22 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2hm5A2 PRO 22 HG2 -0.01 0.01 0.13 -0.04 2.03 2.11 2hm5A2 PRO 22 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2hm5A2 PRO 22 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 2hm5A2 PRO 22 HD3 -0.01 0.17 0.18 -0.04 3.65 3.94 2hm5A2 GLY 23 H -0.03 0.16 0.20 -0.55 8.43 8.22 2hm5A2 GLY 23 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 2hm5A2 GLY 23 HA3 -0.02 0.05 0.37 -0.51 4.01 3.91 2hm5A2 CYS 24 H -0.04 0.18 -0.58 -0.55 8.50 7.50 2hm5A2 CYS 24 HA -0.03 0.11 0.51 -0.75 4.58 4.42 2hm5A2 CYS 24 HB2 -0.06 0.38 -0.18 -0.04 2.97 3.06 2hm5A2 CYS 24 HB3 -0.08 -0.07 -0.20 -0.04 2.97 2.58 2hm5A2 CYS 25 H -0.06 0.02 -0.07 -0.55 8.50 7.84 2hm5A2 CYS 25 HA -0.05 0.11 0.53 -0.75 4.58 4.41 2hm5A2 CYS 25 HB2 -0.05 0.01 0.01 -0.04 2.97 2.90 2hm5A2 CYS 25 HB3 -0.11 0.18 0.05 -0.04 2.97 3.05 2hm5A2 GLY 26 H -0.03 0.31 0.19 -0.55 8.43 8.37 2hm5A2 GLY 26 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 2hm5A2 GLY 26 HA3 -0.02 0.13 0.49 -0.51 4.01 4.10 2hm5A2 GLN 27 H -0.01 0.36 0.22 -0.55 8.47 8.50 2hm5A2 GLN 27 HA -0.01 0.09 0.46 -0.75 4.36 4.15 2hm5A2 GLN 27 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.17 2hm5A2 GLN 27 HB3 -0.00 0.10 -0.18 -0.04 2.02 1.90 2hm5A2 GLN 27 HG2 -0.00 0.05 0.09 -0.04 2.40 2.50 2hm5A2 GLN 27 HG3 -0.00 -0.05 0.00 -0.04 2.39 2.30 2hm5A2 GLN 27 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 2hm5A2 GLN 27 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2hm5A2 VAL 28 H -0.01 0.04 -0.74 -0.55 8.24 6.97 2hm5A2 VAL 28 HA -0.00 0.20 0.92 -0.75 4.13 4.49 2hm5A2 VAL 28 HB -0.00 0.01 -0.07 -0.04 2.12 2.02 2hm5A2 VAL 28 HG13 -0.01 0.00 0.08 -0.04 0.97 1.00 2hm5A2 VAL 28 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 2hm5A2 ASN 29 H -0.00 0.36 -0.07 -0.55 8.53 8.27 2hm5A2 ASN 29 HA -0.00 0.07 0.48 -0.75 4.76 4.55 2hm5A2 ASN 29 HB2 -0.01 0.13 -0.35 -0.04 2.88 2.61 2hm5A2 ASN 29 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 2hm5A2 ASN 29 HD21 -0.00 0.15 0.20 -0.04 7.03 7.34 2hm5A2 ASN 29 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.74 2hm5A2 LEU 30 H -0.00 0.19 0.06 -0.55 8.37 8.07 2hm5A2 LEU 30 HA -0.00 0.19 0.66 -0.75 4.35 4.45 2hm5A2 LEU 30 HB2 -0.00 0.01 0.13 -0.04 1.64 1.74 2hm5A2 LEU 30 HB3 -0.00 0.03 0.18 -0.04 1.64 1.81 2hm5A2 LEU 30 HG -0.00 0.01 -0.09 -0.04 1.64 1.52 2hm5A2 LEU 30 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 2hm5A2 LEU 30 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2hm5A2 ASN 31 H -0.00 0.14 -0.84 -0.55 8.53 7.28 2hm5A2 ASN 31 HA -0.00 0.24 0.71 -0.75 4.76 4.95 2hm5A2 ASN 31 HB2 -0.00 -0.08 -0.15 -0.04 2.88 2.60 2hm5A2 ASN 31 HB3 -0.01 0.08 -0.01 -0.04 2.79 2.81 2hm5A2 ASN 31 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.02 2hm5A2 ASN 31 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68