============================================================================= 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 14 0.840 5.689 -7.372 4.859 -99.200 -91.000 TYR 19 0.840 -2.747 -0.789 1.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A12 GLY 1 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 2rn5A12 GLY 1 HA3 -0.04 -0.07 0.17 -0.51 4.01 3.56 2rn5A12 ILE 2 H -0.26 0.15 0.11 -0.55 8.25 7.69 2rn5A12 ILE 2 HA -0.03 0.19 0.62 -0.75 4.18 4.20 2rn5A12 ILE 2 HB -0.25 0.10 0.04 -0.04 1.89 1.74 2rn5A12 ILE 2 HG12 -0.08 -0.03 -0.11 -0.04 1.49 1.23 2rn5A12 ILE 2 HG13 -0.00 -0.05 0.09 -0.04 1.21 1.20 2rn5A12 ILE 2 HG23 -0.56 0.02 0.06 -0.04 0.93 0.41 2rn5A12 ILE 2 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 2rn5A12 VAL 3 H -0.11 0.14 0.02 -0.55 8.24 7.73 2rn5A12 VAL 3 HA -0.05 0.06 0.30 -0.75 4.13 3.69 2rn5A12 VAL 3 HB -0.07 0.01 0.10 -0.04 2.12 2.13 2rn5A12 VAL 3 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 2rn5A12 VAL 3 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 2rn5A12 GLU 4 H -0.03 0.14 -0.32 -0.55 8.60 7.84 2rn5A12 GLU 4 HA -0.01 0.09 0.36 -0.75 4.29 3.98 2rn5A12 GLU 4 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2rn5A12 GLU 4 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 2rn5A12 GLU 4 HG2 -0.01 0.10 -0.14 -0.04 2.34 2.25 2rn5A12 GLU 4 HG3 0.00 0.01 -0.17 -0.04 2.34 2.14 2rn5A12 GLN 5 H -0.01 0.24 -0.59 -0.55 8.47 7.56 2rn5A12 GLN 5 HA 0.01 0.13 0.78 -0.75 4.36 4.53 2rn5A12 GLN 5 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 2rn5A12 GLN 5 HB3 0.01 0.09 0.21 -0.04 2.02 2.30 2rn5A12 GLN 5 HG2 0.02 0.00 -0.26 -0.04 2.40 2.12 2rn5A12 GLN 5 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.35 2rn5A12 GLN 5 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 2rn5A12 GLN 5 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 2rn5A12 CYS 6 H -0.01 0.55 0.17 -0.55 8.50 8.65 2rn5A12 CYS 6 HA 0.00 0.17 0.20 -0.75 4.58 4.21 2rn5A12 CYS 6 HB2 -0.02 -0.01 0.04 -0.04 2.97 2.94 2rn5A12 CYS 6 HB3 -0.00 -0.01 0.06 -0.04 2.97 2.98 2rn5A12 CYS 7 H -0.01 0.43 -0.14 -0.55 8.50 8.23 2rn5A12 CYS 7 HA -0.01 0.06 0.60 -0.75 4.58 4.48 2rn5A12 CYS 7 HB2 -0.01 -0.01 0.12 -0.04 2.97 3.02 2rn5A12 CYS 7 HB3 -0.01 0.02 -0.02 -0.04 2.97 2.92 2rn5A12 THR 8 H -0.00 0.17 -0.48 -0.55 8.28 7.43 2rn5A12 THR 8 HA 0.00 0.06 0.58 -0.75 4.39 4.27 2rn5A12 THR 8 HB 0.00 0.11 0.12 -0.04 4.32 4.52 2rn5A12 THR 8 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 2rn5A12 SER 9 H 0.00 0.62 0.17 -0.55 8.46 8.71 2rn5A12 SER 9 HA 0.01 0.09 0.73 -0.75 4.49 4.57 2rn5A12 SER 9 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 2rn5A12 SER 9 HB3 0.01 -0.06 0.09 -0.04 3.93 3.93 2rn5A12 ILE 10 H 0.01 0.08 0.12 -0.55 8.25 7.91 2rn5A12 ILE 10 HA 0.01 0.09 0.63 -0.75 4.18 4.16 2rn5A12 ILE 10 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 2rn5A12 ILE 10 HG12 0.01 -0.01 0.07 -0.04 1.49 1.51 2rn5A12 ILE 10 HG13 0.01 -0.01 0.04 -0.04 1.21 1.20 2rn5A12 ILE 10 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2rn5A12 ILE 10 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 2rn5A12 CYS 11 H 0.01 0.20 0.22 -0.55 8.50 8.38 2rn5A12 CYS 11 HA 0.03 0.13 0.82 -0.75 4.58 4.80 2rn5A12 CYS 11 HB2 0.01 0.07 0.09 -0.04 2.97 3.10 2rn5A12 CYS 11 HB3 0.03 -0.02 -0.02 -0.04 2.97 2.92 2rn5A12 SER 12 H 0.05 0.16 0.17 -0.55 8.46 8.30 2rn5A12 SER 12 HA 0.04 0.24 0.79 -0.75 4.49 4.80 2rn5A12 SER 12 HB2 0.05 0.14 -0.07 -0.04 3.95 4.02 2rn5A12 SER 12 HB3 0.09 -0.04 0.05 -0.04 3.93 3.99 2rn5A12 LEU 13 H 0.06 0.24 0.18 -0.55 8.37 8.30 2rn5A12 LEU 13 HA 0.04 0.11 0.37 -0.75 4.35 4.12 2rn5A12 LEU 13 HB2 0.06 0.01 0.13 -0.04 1.64 1.81 2rn5A12 LEU 13 HB3 0.05 0.06 0.08 -0.04 1.64 1.78 2rn5A12 LEU 13 HG 0.03 0.04 0.05 -0.04 1.64 1.72 2rn5A12 LEU 13 HD13 0.03 0.01 0.10 -0.04 0.93 1.03 2rn5A12 LEU 13 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2rn5A12 TYR 14 H 0.18 0.09 -0.14 -0.55 8.29 7.86 2rn5A12 TYR 14 HA 0.01 0.11 0.39 -0.75 4.56 4.33 2rn5A12 TYR 14 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 2rn5A12 TYR 14 HB3 0.01 -0.02 0.02 -0.04 2.98 2.96 2rn5A12 TYR 14 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 2rn5A12 TYR 14 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.80 2rn5A12 GLN 15 H 0.10 0.17 -0.39 -0.55 8.47 7.80 2rn5A12 GLN 15 HA -0.03 0.13 0.53 -0.75 4.36 4.24 2rn5A12 GLN 15 HB2 0.07 0.10 0.16 -0.04 2.15 2.44 2rn5A12 GLN 15 HB3 0.09 0.04 0.06 -0.04 2.02 2.16 2rn5A12 GLN 15 HG2 0.10 0.07 0.01 -0.04 2.40 2.54 2rn5A12 GLN 15 HG3 0.15 -0.11 -0.02 -0.04 2.39 2.37 2rn5A12 GLN 15 HE21 0.07 0.03 0.00 -0.04 6.97 7.03 2rn5A12 GLN 15 HE22 0.05 0.10 0.02 -0.04 7.69 7.82 2rn5A12 LEU 16 H 0.05 0.23 -0.09 -0.55 8.37 8.01 2rn5A12 LEU 16 HA 0.10 0.06 0.54 -0.75 4.35 4.30 2rn5A12 LEU 16 HB2 0.03 0.08 0.18 -0.04 1.64 1.90 2rn5A12 LEU 16 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 2rn5A12 LEU 16 HG 0.03 0.08 -0.02 -0.04 1.64 1.69 2rn5A12 LEU 16 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 2rn5A12 LEU 16 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2rn5A12 GLU 17 H -0.01 0.61 -0.01 -0.55 8.60 8.65 2rn5A12 GLU 17 HA -0.01 0.02 0.35 -0.75 4.29 3.89 2rn5A12 GLU 17 HB2 -0.09 0.04 0.09 -0.04 2.09 2.09 2rn5A12 GLU 17 HB3 -0.06 0.01 0.04 -0.04 1.99 1.95 2rn5A12 GLU 17 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2rn5A12 GLU 17 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 2rn5A12 ASN 18 H -0.14 0.21 -0.59 -0.55 8.53 7.47 2rn5A12 ASN 18 HA -0.26 0.02 0.39 -0.75 4.76 4.16 2rn5A12 ASN 18 HB2 -0.30 0.02 0.14 -0.04 2.88 2.69 2rn5A12 ASN 18 HB3 -0.23 0.18 0.08 -0.04 2.79 2.77 2rn5A12 ASN 18 HD21 -1.34 0.02 -0.14 -0.04 7.03 5.53 2rn5A12 ASN 18 HD22 -0.53 -0.04 -0.04 -0.04 7.74 7.09 2rn5A12 TYR 19 H 0.07 0.35 -0.36 -0.55 8.29 7.80 2rn5A12 TYR 19 HA -0.03 0.12 0.69 -0.75 4.56 4.59 2rn5A12 TYR 19 HB2 -0.03 0.11 0.11 -0.04 3.06 3.21 2rn5A12 TYR 19 HB3 -0.02 -0.05 0.15 -0.04 2.98 3.01 2rn5A12 TYR 19 HD2 -0.03 0.12 0.07 -0.04 7.15 7.27 2rn5A12 TYR 19 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.79 2rn5A12 CYS 20 H -0.00 0.26 -0.36 -0.55 8.50 7.85 2rn5A12 CYS 20 HA 0.02 0.07 0.59 -0.75 4.58 4.51 2rn5A12 CYS 20 HB2 0.02 -0.04 0.07 -0.04 2.97 2.98 2rn5A12 CYS 20 HB3 -0.01 0.17 0.17 -0.04 2.97 3.26 2rn5A12 ASN 21 H -0.01 0.17 0.04 -0.55 8.53 8.19 2rn5A12 ASN 21 HA -0.02 0.23 0.50 -0.75 4.76 4.71 2rn5A12 ASN 21 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.82 2rn5A12 ASN 21 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.79 2rn5A12 ASN 21 HD21 0.00 -0.09 -0.22 -0.04 7.03 6.69 2rn5A12 ASN 21 HD22 0.00 0.03 -0.11 -0.04 7.74 7.61