============================================================================= 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 5.806 -6.613 4.585 -99.200 -91.000 TYR 19 0.840 -2.677 -0.081 0.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A6 GLY 1 HA2 0.07 0.04 0.20 -0.51 4.01 3.81 2rn5A6 GLY 1 HA3 0.08 0.02 0.16 -0.51 4.01 3.76 2rn5A6 ILE 2 H -0.17 0.16 0.12 -0.55 8.25 7.80 2rn5A6 ILE 2 HA -0.24 0.19 0.64 -0.75 4.18 4.02 2rn5A6 ILE 2 HB -1.50 0.08 0.03 -0.04 1.89 0.46 2rn5A6 ILE 2 HG12 -0.26 -0.09 -0.05 -0.04 1.49 1.05 2rn5A6 ILE 2 HG13 -0.46 0.03 0.04 -0.04 1.21 0.78 2rn5A6 ILE 2 HG23 -0.30 0.02 0.04 -0.04 0.93 0.65 2rn5A6 ILE 2 HD13 -0.41 0.02 -0.04 -0.04 0.88 0.40 2rn5A6 VAL 3 H -0.10 0.19 0.06 -0.55 8.24 7.83 2rn5A6 VAL 3 HA -0.07 0.06 0.30 -0.75 4.13 3.67 2rn5A6 VAL 3 HB -0.04 0.04 0.11 -0.04 2.12 2.19 2rn5A6 VAL 3 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.85 2rn5A6 VAL 3 HG23 -0.06 0.02 0.05 -0.04 0.95 0.91 2rn5A6 GLU 4 H -0.03 0.16 -0.29 -0.55 8.60 7.90 2rn5A6 GLU 4 HA -0.01 0.06 0.37 -0.75 4.29 3.96 2rn5A6 GLU 4 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2rn5A6 GLU 4 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2rn5A6 GLU 4 HG2 0.01 0.10 -0.22 -0.04 2.34 2.18 2rn5A6 GLU 4 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 2rn5A6 GLN 5 H -0.03 0.25 -0.65 -0.55 8.47 7.50 2rn5A6 GLN 5 HA 0.01 0.16 0.78 -0.75 4.36 4.55 2rn5A6 GLN 5 HB2 0.03 0.02 0.00 -0.04 2.15 2.17 2rn5A6 GLN 5 HB3 -0.00 0.06 0.15 -0.04 2.02 2.19 2rn5A6 GLN 5 HG2 0.05 -0.03 -0.03 -0.04 2.40 2.36 2rn5A6 GLN 5 HG3 0.02 -0.01 -0.28 -0.04 2.39 2.08 2rn5A6 GLN 5 HE21 0.01 0.00 -0.13 -0.04 6.97 6.82 2rn5A6 GLN 5 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2rn5A6 CYS 6 H -0.04 0.55 0.17 -0.55 8.50 8.62 2rn5A6 CYS 6 HA -0.01 0.08 0.22 -0.75 4.58 4.12 2rn5A6 CYS 6 HB2 -0.07 0.00 0.02 -0.04 2.97 2.88 2rn5A6 CYS 6 HB3 -0.03 0.01 -0.02 -0.04 2.97 2.88 2rn5A6 CYS 7 H -0.03 0.35 0.00 -0.55 8.50 8.28 2rn5A6 CYS 7 HA -0.01 0.14 0.78 -0.75 4.58 4.73 2rn5A6 CYS 7 HB2 -0.03 -0.11 0.07 -0.04 2.97 2.87 2rn5A6 CYS 7 HB3 -0.02 0.08 0.11 -0.04 2.97 3.10 2rn5A6 THR 8 H -0.01 0.18 -0.07 -0.55 8.28 7.84 2rn5A6 THR 8 HA -0.00 0.00 0.37 -0.75 4.39 4.01 2rn5A6 THR 8 HB -0.00 0.16 -0.06 -0.04 4.32 4.37 2rn5A6 THR 8 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 2rn5A6 SER 9 H -0.00 0.29 -0.37 -0.55 8.46 7.84 2rn5A6 SER 9 HA 0.00 0.10 0.61 -0.75 4.49 4.45 2rn5A6 SER 9 HB2 0.01 -0.01 -0.17 -0.04 3.95 3.74 2rn5A6 SER 9 HB3 0.01 0.14 0.02 -0.04 3.93 4.05 2rn5A6 ILE 10 H 0.01 0.07 0.12 -0.55 8.25 7.90 2rn5A6 ILE 10 HA 0.01 0.14 0.69 -0.75 4.18 4.26 2rn5A6 ILE 10 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 2rn5A6 ILE 10 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 2rn5A6 ILE 10 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 2rn5A6 ILE 10 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.76 2rn5A6 ILE 10 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2rn5A6 CYS 11 H 0.01 0.25 0.22 -0.55 8.50 8.44 2rn5A6 CYS 11 HA 0.03 0.11 0.61 -0.75 4.58 4.58 2rn5A6 CYS 11 HB2 0.03 -0.09 0.07 -0.04 2.97 2.95 2rn5A6 CYS 11 HB3 0.01 0.13 -0.30 -0.04 2.97 2.78 2rn5A6 SER 12 H 0.06 0.13 0.15 -0.55 8.46 8.25 2rn5A6 SER 12 HA 0.04 0.23 0.70 -0.75 4.49 4.71 2rn5A6 SER 12 HB2 0.13 -0.13 0.02 -0.04 3.95 3.93 2rn5A6 SER 12 HB3 0.07 0.02 0.13 -0.04 3.93 4.10 2rn5A6 LEU 13 H 0.05 0.24 0.18 -0.55 8.37 8.30 2rn5A6 LEU 13 HA 0.04 0.10 0.46 -0.75 4.35 4.20 2rn5A6 LEU 13 HB2 0.06 0.00 0.14 -0.04 1.64 1.80 2rn5A6 LEU 13 HB3 0.04 0.06 0.09 -0.04 1.64 1.80 2rn5A6 LEU 13 HG 0.03 -0.01 0.13 -0.04 1.64 1.76 2rn5A6 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2rn5A6 LEU 13 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2rn5A6 TYR 14 H 0.18 0.08 -0.21 -0.55 8.29 7.78 2rn5A6 TYR 14 HA 0.02 0.12 0.37 -0.75 4.56 4.31 2rn5A6 TYR 14 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 2rn5A6 TYR 14 HB3 0.02 -0.03 0.02 -0.04 2.98 2.94 2rn5A6 TYR 14 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.03 2rn5A6 TYR 14 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 2rn5A6 GLN 15 H 0.10 0.26 -0.38 -0.55 8.47 7.91 2rn5A6 GLN 15 HA -0.04 0.14 0.59 -0.75 4.36 4.30 2rn5A6 GLN 15 HB2 0.06 0.10 0.12 -0.04 2.15 2.40 2rn5A6 GLN 15 HB3 0.09 0.05 0.05 -0.04 2.02 2.16 2rn5A6 GLN 15 HG2 0.14 -0.15 0.06 -0.04 2.40 2.41 2rn5A6 GLN 15 HG3 0.08 0.04 0.08 -0.04 2.39 2.55 2rn5A6 GLN 15 HE21 0.17 -0.04 -0.02 -0.04 6.97 7.04 2rn5A6 GLN 15 HE22 0.18 0.05 -0.04 -0.04 7.69 7.85 2rn5A6 LEU 16 H 0.04 0.29 -0.06 -0.55 8.37 8.09 2rn5A6 LEU 16 HA 0.06 0.06 0.51 -0.75 4.35 4.22 2rn5A6 LEU 16 HB2 0.02 0.09 0.19 -0.04 1.64 1.90 2rn5A6 LEU 16 HB3 0.02 0.01 0.04 -0.04 1.64 1.66 2rn5A6 LEU 16 HG 0.02 0.07 -0.05 -0.04 1.64 1.64 2rn5A6 LEU 16 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2rn5A6 LEU 16 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 2rn5A6 GLU 17 H -0.01 0.62 -0.03 -0.55 8.60 8.63 2rn5A6 GLU 17 HA -0.02 0.01 0.38 -0.75 4.29 3.91 2rn5A6 GLU 17 HB2 -0.10 0.04 0.10 -0.04 2.09 2.09 2rn5A6 GLU 17 HB3 -0.06 0.01 0.03 -0.04 1.99 1.92 2rn5A6 GLU 17 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2rn5A6 GLU 17 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 2rn5A6 ASN 18 H -0.11 0.17 -0.63 -0.55 8.53 7.42 2rn5A6 ASN 18 HA -0.18 0.09 0.58 -0.75 4.76 4.50 2rn5A6 ASN 18 HB2 -0.32 0.03 0.13 -0.04 2.88 2.69 2rn5A6 ASN 18 HB3 -0.11 0.14 0.14 -0.04 2.79 2.92 2rn5A6 ASN 18 HD21 -0.40 0.02 -0.13 -0.04 7.03 6.48 2rn5A6 ASN 18 HD22 -0.28 -0.04 -0.04 -0.04 7.74 7.33 2rn5A6 TYR 19 H 0.12 0.30 -0.17 -0.55 8.29 7.99 2rn5A6 TYR 19 HA -0.04 0.10 0.59 -0.75 4.56 4.45 2rn5A6 TYR 19 HB2 -0.03 0.08 0.15 -0.04 3.06 3.22 2rn5A6 TYR 19 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.95 2rn5A6 TYR 19 HD2 -0.03 0.11 0.03 -0.04 7.15 7.22 2rn5A6 TYR 19 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2rn5A6 CYS 20 H 0.01 0.17 -0.51 -0.55 8.50 7.62 2rn5A6 CYS 20 HA 0.02 -0.04 0.63 -0.75 4.58 4.44 2rn5A6 CYS 20 HB2 -0.02 0.19 0.08 -0.04 2.97 3.19 2rn5A6 CYS 20 HB3 -0.00 -0.07 -0.00 -0.04 2.97 2.86 2rn5A6 ASN 21 H 0.01 0.04 0.05 -0.55 8.53 8.09 2rn5A6 ASN 21 HA -0.01 0.08 0.28 -0.75 4.76 4.35 2rn5A6 ASN 21 HB2 -0.02 -0.05 0.01 -0.04 2.88 2.78 2rn5A6 ASN 21 HB3 -0.04 0.21 -0.07 -0.04 2.79 2.86 2rn5A6 ASN 21 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 2rn5A6 ASN 21 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73