============================================================================= 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 5.359 -6.548 4.982 -99.200 -91.000 TYR 19 0.840 -2.764 -0.552 0.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A27 GLY 1 HA2 -0.02 -0.13 0.21 -0.51 4.01 3.55 2rn5A27 GLY 1 HA3 0.00 0.01 0.10 -0.51 4.01 3.61 2rn5A27 ILE 2 H -0.05 -0.10 0.07 -0.55 8.25 7.62 2rn5A27 ILE 2 HA -0.02 0.12 0.48 -0.75 4.18 4.01 2rn5A27 ILE 2 HB -0.30 0.29 -0.03 -0.04 1.89 1.81 2rn5A27 ILE 2 HG12 -0.45 0.08 -0.04 -0.04 1.49 1.04 2rn5A27 ILE 2 HG13 -0.13 -0.06 -0.15 -0.04 1.21 0.82 2rn5A27 ILE 2 HG23 -0.32 0.01 -0.06 -0.04 0.93 0.52 2rn5A27 ILE 2 HD13 0.09 -0.01 0.05 -0.04 0.88 0.97 2rn5A27 VAL 3 H -0.08 0.20 0.17 -0.55 8.24 7.99 2rn5A27 VAL 3 HA -0.04 0.12 0.41 -0.75 4.13 3.86 2rn5A27 VAL 3 HB -0.06 0.05 0.13 -0.04 2.12 2.20 2rn5A27 VAL 3 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 2rn5A27 VAL 3 HG23 -0.03 0.03 0.01 -0.04 0.95 0.93 2rn5A27 GLU 4 H -0.03 -0.01 -0.11 -0.55 8.60 7.92 2rn5A27 GLU 4 HA -0.01 0.15 0.42 -0.75 4.29 4.09 2rn5A27 GLU 4 HB2 -0.00 0.09 0.06 -0.04 2.09 2.19 2rn5A27 GLU 4 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2rn5A27 GLU 4 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 2rn5A27 GLU 4 HG3 -0.00 0.10 -0.05 -0.04 2.34 2.35 2rn5A27 GLN 5 H -0.01 0.17 -0.72 -0.55 8.47 7.37 2rn5A27 GLN 5 HA 0.01 0.15 0.76 -0.75 4.36 4.53 2rn5A27 GLN 5 HB2 0.02 -0.00 -0.04 -0.04 2.15 2.08 2rn5A27 GLN 5 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 2rn5A27 GLN 5 HG2 0.02 0.02 -0.31 -0.04 2.40 2.10 2rn5A27 GLN 5 HG3 0.02 -0.00 -0.04 -0.04 2.39 2.32 2rn5A27 GLN 5 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 2rn5A27 GLN 5 HE22 0.07 0.00 0.01 -0.04 7.69 7.73 2rn5A27 CYS 6 H -0.00 0.52 0.15 -0.55 8.50 8.61 2rn5A27 CYS 6 HA 0.01 0.10 0.13 -0.75 4.58 4.07 2rn5A27 CYS 6 HB2 -0.01 0.00 0.06 -0.04 2.97 2.98 2rn5A27 CYS 6 HB3 0.00 -0.01 0.07 -0.04 2.97 2.99 2rn5A27 CYS 7 H -0.01 0.30 -0.27 -0.55 8.50 7.97 2rn5A27 CYS 7 HA -0.00 0.09 0.64 -0.75 4.58 4.55 2rn5A27 CYS 7 HB2 -0.01 -0.03 0.10 -0.04 2.97 2.99 2rn5A27 CYS 7 HB3 -0.01 0.01 0.01 -0.04 2.97 2.94 2rn5A27 THR 8 H 0.00 0.20 -0.33 -0.55 8.28 7.60 2rn5A27 THR 8 HA 0.00 0.08 0.64 -0.75 4.39 4.35 2rn5A27 THR 8 HB 0.00 0.08 0.15 -0.04 4.32 4.51 2rn5A27 THR 8 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 2rn5A27 SER 9 H 0.01 0.62 0.18 -0.55 8.46 8.71 2rn5A27 SER 9 HA 0.01 0.11 0.69 -0.75 4.49 4.54 2rn5A27 SER 9 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 2rn5A27 SER 9 HB3 0.01 -0.08 0.13 -0.04 3.93 3.95 2rn5A27 ILE 10 H 0.01 0.09 0.11 -0.55 8.25 7.91 2rn5A27 ILE 10 HA 0.01 0.17 0.77 -0.75 4.18 4.38 2rn5A27 ILE 10 HB 0.01 0.00 0.08 -0.04 1.89 1.94 2rn5A27 ILE 10 HG12 0.02 0.14 0.05 -0.04 1.49 1.65 2rn5A27 ILE 10 HG13 0.01 0.02 0.10 -0.04 1.21 1.30 2rn5A27 ILE 10 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 2rn5A27 ILE 10 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 2rn5A27 CYS 11 H 0.02 0.18 0.18 -0.55 8.50 8.33 2rn5A27 CYS 11 HA 0.04 0.15 0.74 -0.75 4.58 4.76 2rn5A27 CYS 11 HB2 0.02 0.07 0.09 -0.04 2.97 3.11 2rn5A27 CYS 11 HB3 0.04 -0.02 0.05 -0.04 2.97 3.00 2rn5A27 SER 12 H 0.06 0.18 0.18 -0.55 8.46 8.33 2rn5A27 SER 12 HA 0.05 0.23 0.85 -0.75 4.49 4.86 2rn5A27 SER 12 HB2 0.07 0.16 -0.03 -0.04 3.95 4.10 2rn5A27 SER 12 HB3 0.12 -0.04 0.08 -0.04 3.93 4.05 2rn5A27 LEU 13 H 0.06 0.26 0.17 -0.55 8.37 8.31 2rn5A27 LEU 13 HA 0.05 0.10 0.52 -0.75 4.35 4.27 2rn5A27 LEU 13 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 2rn5A27 LEU 13 HB3 0.05 0.06 0.10 -0.04 1.64 1.80 2rn5A27 LEU 13 HG 0.04 -0.01 0.11 -0.04 1.64 1.73 2rn5A27 LEU 13 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2rn5A27 LEU 13 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2rn5A27 TYR 14 H 0.17 0.07 -0.19 -0.55 8.29 7.79 2rn5A27 TYR 14 HA 0.00 0.12 0.41 -0.75 4.56 4.34 2rn5A27 TYR 14 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 2rn5A27 TYR 14 HB3 0.00 -0.02 0.03 -0.04 2.98 2.95 2rn5A27 TYR 14 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.03 2rn5A27 TYR 14 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.80 2rn5A27 GLN 15 H 0.08 0.18 -0.39 -0.55 8.47 7.80 2rn5A27 GLN 15 HA -0.12 0.14 0.62 -0.75 4.36 4.25 2rn5A27 GLN 15 HB2 0.08 0.09 0.19 -0.04 2.15 2.47 2rn5A27 GLN 15 HB3 0.11 0.05 0.07 -0.04 2.02 2.22 2rn5A27 GLN 15 HG2 0.06 0.08 0.03 -0.04 2.40 2.53 2rn5A27 GLN 15 HG3 0.12 -0.11 0.02 -0.04 2.39 2.38 2rn5A27 GLN 15 HE21 0.06 0.04 0.01 -0.04 6.97 7.04 2rn5A27 GLN 15 HE22 0.06 0.06 0.02 -0.04 7.69 7.78 2rn5A27 LEU 16 H 0.05 0.23 -0.07 -0.55 8.37 8.03 2rn5A27 LEU 16 HA 0.19 0.07 0.45 -0.75 4.35 4.30 2rn5A27 LEU 16 HB2 0.04 0.09 0.19 -0.04 1.64 1.92 2rn5A27 LEU 16 HB3 0.05 0.02 0.05 -0.04 1.64 1.71 2rn5A27 LEU 16 HG 0.05 0.07 0.02 -0.04 1.64 1.75 2rn5A27 LEU 16 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2rn5A27 LEU 16 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.84 2rn5A27 GLU 17 H -0.02 0.54 -0.07 -0.55 8.60 8.50 2rn5A27 GLU 17 HA -0.03 0.02 0.42 -0.75 4.29 3.94 2rn5A27 GLU 17 HB2 -0.17 0.10 0.11 -0.04 2.09 2.09 2rn5A27 GLU 17 HB3 -0.10 0.01 0.01 -0.04 1.99 1.87 2rn5A27 GLU 17 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 2rn5A27 GLU 17 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 2rn5A27 ASN 18 H -0.22 0.23 -0.51 -0.55 8.53 7.48 2rn5A27 ASN 18 HA -0.24 0.05 0.43 -0.75 4.76 4.24 2rn5A27 ASN 18 HB2 -0.39 0.00 0.16 -0.04 2.88 2.61 2rn5A27 ASN 18 HB3 -0.51 0.15 0.13 -0.04 2.79 2.52 2rn5A27 ASN 18 HD21 -0.24 -0.01 0.06 -0.04 7.03 6.80 2rn5A27 ASN 18 HD22 -0.18 -0.03 0.05 -0.04 7.74 7.54 2rn5A27 TYR 19 H -0.05 0.30 -0.36 -0.55 8.29 7.62 2rn5A27 TYR 19 HA -0.03 0.11 0.68 -0.75 4.56 4.56 2rn5A27 TYR 19 HB2 -0.03 0.07 0.10 -0.04 3.06 3.16 2rn5A27 TYR 19 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.96 2rn5A27 TYR 19 HD2 -0.03 0.02 0.00 -0.04 7.15 7.10 2rn5A27 TYR 19 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 2rn5A27 CYS 20 H -0.00 0.27 -0.29 -0.55 8.50 7.93 2rn5A27 CYS 20 HA 0.03 -0.03 0.59 -0.75 4.58 4.41 2rn5A27 CYS 20 HB2 -0.02 0.16 0.11 -0.04 2.97 3.18 2rn5A27 CYS 20 HB3 0.00 -0.02 0.04 -0.04 2.97 2.95 2rn5A27 ASN 21 H 0.01 0.05 0.07 -0.55 8.53 8.12 2rn5A27 ASN 21 HA 0.00 0.16 0.30 -0.75 4.76 4.47 2rn5A27 ASN 21 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 2rn5A27 ASN 21 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 2rn5A27 ASN 21 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2rn5A27 ASN 21 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70