============================================================================= 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 6.621 -8.276 4.091 -99.200 -91.000 TYR 19 0.840 -1.821 -1.139 1.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A10 GLY 1 HA2 0.02 0.05 0.18 -0.51 4.01 3.75 2rn5A10 GLY 1 HA3 -0.00 -0.16 0.22 -0.51 4.01 3.56 2rn5A10 ILE 2 H -0.03 -0.07 0.07 -0.55 8.25 7.67 2rn5A10 ILE 2 HA -0.01 0.12 0.43 -0.75 4.18 3.97 2rn5A10 ILE 2 HB -0.49 0.30 0.09 -0.04 1.89 1.76 2rn5A10 ILE 2 HG12 -0.19 -0.11 -0.18 -0.04 1.49 0.96 2rn5A10 ILE 2 HG13 -0.23 0.02 0.05 -0.04 1.21 1.01 2rn5A10 ILE 2 HG23 -0.24 -0.00 -0.10 -0.04 0.93 0.54 2rn5A10 ILE 2 HD13 -0.79 0.02 -0.04 -0.04 0.88 0.02 2rn5A10 VAL 3 H -0.07 0.23 0.16 -0.55 8.24 8.01 2rn5A10 VAL 3 HA -0.05 0.07 0.34 -0.75 4.13 3.74 2rn5A10 VAL 3 HB -0.06 0.06 0.12 -0.04 2.12 2.21 2rn5A10 VAL 3 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 2rn5A10 VAL 3 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 2rn5A10 GLU 4 H -0.02 0.01 -0.22 -0.55 8.60 7.82 2rn5A10 GLU 4 HA -0.01 0.12 0.43 -0.75 4.29 4.07 2rn5A10 GLU 4 HB2 0.00 0.06 -0.09 -0.04 2.09 2.03 2rn5A10 GLU 4 HB3 0.00 0.07 0.09 -0.04 1.99 2.12 2rn5A10 GLU 4 HG2 0.00 0.09 0.01 -0.04 2.34 2.41 2rn5A10 GLU 4 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 2rn5A10 GLN 5 H -0.00 0.24 -0.48 -0.55 8.47 7.68 2rn5A10 GLN 5 HA 0.01 0.16 0.67 -0.75 4.36 4.44 2rn5A10 GLN 5 HB2 0.02 0.02 -0.04 -0.04 2.15 2.12 2rn5A10 GLN 5 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 2rn5A10 GLN 5 HG2 0.02 -0.03 -0.34 -0.04 2.40 2.01 2rn5A10 GLN 5 HG3 0.02 0.02 -0.05 -0.04 2.39 2.35 2rn5A10 GLN 5 HE21 0.06 0.03 -0.02 -0.04 6.97 6.99 2rn5A10 GLN 5 HE22 0.08 -0.00 -0.01 -0.04 7.69 7.72 2rn5A10 CYS 6 H -0.01 0.45 0.17 -0.55 8.50 8.56 2rn5A10 CYS 6 HA 0.00 -0.03 0.24 -0.75 4.58 4.03 2rn5A10 CYS 6 HB2 -0.04 -0.07 0.00 -0.04 2.97 2.82 2rn5A10 CYS 6 HB3 -0.02 0.05 0.03 -0.04 2.97 2.99 2rn5A10 CYS 7 H -0.01 0.31 -0.13 -0.55 8.50 8.12 2rn5A10 CYS 7 HA -0.01 0.17 0.82 -0.75 4.58 4.81 2rn5A10 CYS 7 HB2 -0.02 -0.10 0.05 -0.04 2.97 2.86 2rn5A10 CYS 7 HB3 -0.01 0.07 0.09 -0.04 2.97 3.08 2rn5A10 THR 8 H -0.00 0.03 -0.16 -0.55 8.28 7.60 2rn5A10 THR 8 HA -0.00 0.04 0.44 -0.75 4.39 4.11 2rn5A10 THR 8 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 2rn5A10 THR 8 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 2rn5A10 SER 9 H 0.00 0.36 -0.18 -0.55 8.46 8.10 2rn5A10 SER 9 HA 0.00 0.13 0.54 -0.75 4.49 4.41 2rn5A10 SER 9 HB2 0.01 0.01 -0.13 -0.04 3.95 3.79 2rn5A10 SER 9 HB3 0.01 0.06 -0.05 -0.04 3.93 3.90 2rn5A10 ILE 10 H 0.01 0.13 0.07 -0.55 8.25 7.91 2rn5A10 ILE 10 HA 0.01 0.21 0.85 -0.75 4.18 4.49 2rn5A10 ILE 10 HB 0.01 -0.05 0.13 -0.04 1.89 1.94 2rn5A10 ILE 10 HG12 0.01 0.09 -0.05 -0.04 1.49 1.50 2rn5A10 ILE 10 HG13 0.01 -0.04 -0.13 -0.04 1.21 1.00 2rn5A10 ILE 10 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2rn5A10 ILE 10 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2rn5A10 CYS 11 H 0.01 0.25 0.09 -0.55 8.50 8.31 2rn5A10 CYS 11 HA 0.03 0.13 0.73 -0.75 4.58 4.72 2rn5A10 CYS 11 HB2 0.05 -0.03 0.04 -0.04 2.97 2.98 2rn5A10 CYS 11 HB3 0.02 -0.00 -0.16 -0.04 2.97 2.79 2rn5A10 SER 12 H 0.06 0.13 0.13 -0.55 8.46 8.23 2rn5A10 SER 12 HA 0.05 0.19 0.52 -0.75 4.49 4.49 2rn5A10 SER 12 HB2 0.07 0.15 0.09 -0.04 3.95 4.22 2rn5A10 SER 12 HB3 0.13 -0.04 0.10 -0.04 3.93 4.08 2rn5A10 LEU 13 H 0.06 0.22 0.19 -0.55 8.37 8.30 2rn5A10 LEU 13 HA 0.05 0.11 0.52 -0.75 4.35 4.27 2rn5A10 LEU 13 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 2rn5A10 LEU 13 HB3 0.05 0.06 0.10 -0.04 1.64 1.80 2rn5A10 LEU 13 HG 0.04 -0.01 0.13 -0.04 1.64 1.76 2rn5A10 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2rn5A10 LEU 13 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 2rn5A10 TYR 14 H 0.18 0.06 -0.18 -0.55 8.29 7.80 2rn5A10 TYR 14 HA 0.02 0.12 0.38 -0.75 4.56 4.32 2rn5A10 TYR 14 HB2 0.01 0.01 0.07 -0.04 3.06 3.12 2rn5A10 TYR 14 HB3 0.01 -0.03 0.02 -0.04 2.98 2.94 2rn5A10 TYR 14 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.03 2rn5A10 TYR 14 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.80 2rn5A10 GLN 15 H 0.10 0.16 -0.47 -0.55 8.47 7.71 2rn5A10 GLN 15 HA -0.07 0.15 0.63 -0.75 4.36 4.32 2rn5A10 GLN 15 HB2 0.09 0.08 0.13 -0.04 2.15 2.40 2rn5A10 GLN 15 HB3 0.11 0.04 0.04 -0.04 2.02 2.18 2rn5A10 GLN 15 HG2 0.07 0.09 0.01 -0.04 2.40 2.52 2rn5A10 GLN 15 HG3 0.13 -0.10 0.01 -0.04 2.39 2.38 2rn5A10 GLN 15 HE21 0.06 0.05 0.01 -0.04 6.97 7.05 2rn5A10 GLN 15 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 2rn5A10 LEU 16 H 0.07 0.40 -0.03 -0.55 8.37 8.26 2rn5A10 LEU 16 HA 0.17 0.04 0.46 -0.75 4.35 4.26 2rn5A10 LEU 16 HB2 0.04 0.09 0.19 -0.04 1.64 1.93 2rn5A10 LEU 16 HB3 0.04 -0.00 0.04 -0.04 1.64 1.67 2rn5A10 LEU 16 HG 0.04 0.10 -0.08 -0.04 1.64 1.67 2rn5A10 LEU 16 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2rn5A10 LEU 16 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2rn5A10 GLU 17 H 0.01 0.53 -0.15 -0.55 8.60 8.44 2rn5A10 GLU 17 HA 0.00 0.00 0.37 -0.75 4.29 3.91 2rn5A10 GLU 17 HB2 -0.11 0.09 0.07 -0.04 2.09 2.10 2rn5A10 GLU 17 HB3 -0.06 -0.00 0.06 -0.04 1.99 1.95 2rn5A10 GLU 17 HG2 0.01 -0.03 0.02 -0.04 2.34 2.31 2rn5A10 GLU 17 HG3 0.03 0.11 0.03 -0.04 2.34 2.46 2rn5A10 ASN 18 H -0.09 0.32 -0.66 -0.55 8.53 7.56 2rn5A10 ASN 18 HA -0.21 0.06 0.50 -0.75 4.76 4.36 2rn5A10 ASN 18 HB2 -0.28 -0.02 0.16 -0.04 2.88 2.70 2rn5A10 ASN 18 HB3 -0.44 0.12 0.11 -0.04 2.79 2.54 2rn5A10 ASN 18 HD21 -0.22 -0.00 0.07 -0.04 7.03 6.83 2rn5A10 ASN 18 HD22 -0.18 -0.03 0.05 -0.04 7.74 7.54 2rn5A10 TYR 19 H 0.11 0.37 -0.22 -0.55 8.29 8.01 2rn5A10 TYR 19 HA -0.03 0.12 0.56 -0.75 4.56 4.45 2rn5A10 TYR 19 HB2 -0.02 0.10 0.09 -0.04 3.06 3.18 2rn5A10 TYR 19 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.97 2rn5A10 TYR 19 HD2 -0.03 0.06 0.07 -0.04 7.15 7.22 2rn5A10 TYR 19 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 2rn5A10 CYS 20 H 0.02 0.23 -0.37 -0.55 8.50 7.83 2rn5A10 CYS 20 HA 0.03 -0.06 0.50 -0.75 4.58 4.31 2rn5A10 CYS 20 HB2 -0.01 0.17 0.10 -0.04 2.97 3.19 2rn5A10 CYS 20 HB3 0.01 -0.06 0.00 -0.04 2.97 2.88 2rn5A10 ASN 21 H 0.01 0.04 0.09 -0.55 8.53 8.13 2rn5A10 ASN 21 HA 0.00 0.05 0.24 -0.75 4.76 4.30 2rn5A10 ASN 21 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 2rn5A10 ASN 21 HB3 -0.01 0.19 0.06 -0.04 2.79 2.99 2rn5A10 ASN 21 HD21 0.02 -0.10 0.01 -0.04 7.03 6.92 2rn5A10 ASN 21 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75