============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 15.009 -12.523 11.819 -99.200 -91.000 TYR 20 0.840 -0.322 1.870 5.287 -99.200 -91.000 TYR 21 0.840 -6.170 3.325 2.759 -99.200 -91.000 HIS 26 0.900 1.399 -6.246 -5.277 -99.200 -91.000 TYR 27 0.840 3.181 -5.933 4.339 -99.200 -91.000 TYR 36 0.840 16.811 -6.466 5.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ru5A12 TYR 1 HA -0.14 -0.01 0.20 -0.75 4.56 3.86 1ru5A12 TYR 1 HB2 -0.06 -0.04 0.08 -0.04 3.06 2.99 1ru5A12 TYR 1 HB3 -0.05 -0.00 0.08 -0.04 2.98 2.97 1ru5A12 TYR 1 HD2 -0.06 -0.00 0.02 -0.04 7.15 7.06 1ru5A12 TYR 1 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.79 1ru5A12 PRO 2 HA 0.03 0.08 0.66 -0.51 4.44 4.70 1ru5A12 PRO 2 HB2 0.07 -0.03 -0.00 -0.04 2.28 2.28 1ru5A12 PRO 2 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1ru5A12 PRO 2 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1ru5A12 PRO 2 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 1ru5A12 PRO 2 HD2 -0.24 0.04 0.20 -0.04 3.68 3.63 1ru5A12 PRO 2 HD3 -0.38 0.21 0.14 -0.04 3.65 3.58 1ru5A12 ALA 3 H 0.06 0.11 -0.01 -0.55 8.40 8.02 1ru5A12 ALA 3 HA 0.08 0.08 0.49 -0.75 4.34 4.24 1ru5A12 ALA 3 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 1ru5A12 LYS 4 H 0.17 0.25 0.08 -0.55 8.42 8.37 1ru5A12 LYS 4 HA 0.12 0.16 0.55 -0.75 4.32 4.40 1ru5A12 LYS 4 HB2 0.04 0.06 -0.04 -0.04 1.87 1.89 1ru5A12 LYS 4 HB3 0.06 0.13 -0.04 -0.04 1.79 1.90 1ru5A12 LYS 4 HG2 0.04 0.04 -0.10 -0.04 1.46 1.40 1ru5A12 LYS 4 HG3 0.07 -0.21 -0.11 -0.04 1.46 1.17 1ru5A12 LYS 4 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.59 1ru5A12 LYS 4 HD3 0.04 0.04 -0.56 -0.04 1.68 1.15 1ru5A12 LYS 4 HE2 0.02 0.07 -0.13 -0.04 2.99 2.90 1ru5A12 LYS 4 HE3 0.03 0.00 -0.07 -0.04 2.99 2.92 1ru5A12 PRO 5 HA -0.72 0.04 0.46 -0.51 4.44 3.72 1ru5A12 PRO 5 HB2 -0.37 0.06 0.04 -0.04 2.28 1.96 1ru5A12 PRO 5 HB3 -1.10 0.02 0.06 -0.04 2.02 0.96 1ru5A12 PRO 5 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1ru5A12 PRO 5 HG3 -0.20 0.04 0.07 -0.04 2.03 1.90 1ru5A12 PRO 5 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1ru5A12 PRO 5 HD3 -0.02 0.15 0.15 -0.04 3.65 3.88 1ru5A12 GLU 6 H -0.02 0.14 0.25 -0.55 8.60 8.42 1ru5A12 GLU 6 HA 0.03 0.05 0.50 -0.75 4.29 4.11 1ru5A12 GLU 6 HB2 0.06 0.05 0.14 -0.04 2.09 2.30 1ru5A12 GLU 6 HB3 0.04 -0.01 0.00 -0.04 1.99 1.98 1ru5A12 GLU 6 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 1ru5A12 GLU 6 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 1ru5A12 ALA 7 H 0.01 0.24 0.19 -0.55 8.40 8.30 1ru5A12 ALA 7 HA 0.03 0.16 0.50 -0.75 4.34 4.29 1ru5A12 ALA 7 HB3 -0.11 0.01 -0.13 -0.04 1.41 1.14 1ru5A12 PRO 8 HA -0.02 0.15 0.63 -0.51 4.44 4.70 1ru5A12 PRO 8 HB2 -0.02 0.03 0.17 -0.04 2.28 2.43 1ru5A12 PRO 8 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 1ru5A12 PRO 8 HG2 -0.02 -0.06 0.13 -0.04 2.03 2.04 1ru5A12 PRO 8 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 1ru5A12 PRO 8 HD2 -0.02 0.08 0.10 -0.04 3.68 3.80 1ru5A12 PRO 8 HD3 0.01 0.17 0.10 -0.04 3.65 3.89 1ru5A12 GLY 9 H -0.04 0.52 0.04 -0.55 8.43 8.40 1ru5A12 GLY 9 HA2 -0.08 -0.08 0.38 -0.51 4.01 3.72 1ru5A12 GLY 9 HA3 -0.05 0.10 0.28 -0.51 4.01 3.82 1ru5A12 GLU 10 H -0.05 0.08 0.16 -0.55 8.60 8.24 1ru5A12 GLU 10 HA -0.03 0.02 0.30 -0.75 4.29 3.83 1ru5A12 GLU 10 HB2 -0.02 0.06 0.19 -0.04 2.09 2.28 1ru5A12 GLU 10 HB3 -0.02 0.07 0.11 -0.04 1.99 2.10 1ru5A12 GLU 10 HG2 -0.02 -0.00 0.12 -0.04 2.34 2.40 1ru5A12 GLU 10 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1ru5A12 ASP 11 H -0.05 -0.01 0.04 -0.55 8.40 7.83 1ru5A12 ASP 11 HA -0.05 -0.02 0.33 -0.75 4.63 4.13 1ru5A12 ASP 11 HB2 -0.03 0.17 0.04 -0.04 2.71 2.85 1ru5A12 ASP 11 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.73 1ru5A12 ALA 12 H -0.04 0.19 0.01 -0.55 8.40 8.02 1ru5A12 ALA 12 HA -0.02 0.14 0.29 -0.75 4.34 4.00 1ru5A12 ALA 12 HB3 -0.02 0.06 0.15 -0.04 1.41 1.56 1ru5A12 SER 13 H -0.01 0.75 -0.12 -0.55 8.46 8.54 1ru5A12 SER 13 HA -0.01 0.13 0.35 -0.75 4.49 4.21 1ru5A12 SER 13 HB2 -0.00 0.04 0.18 -0.04 3.95 4.13 1ru5A12 SER 13 HB3 -0.00 0.12 -0.06 -0.04 3.93 3.95 1ru5A12 PRO 14 HA 0.01 0.10 0.51 -0.51 4.44 4.55 1ru5A12 PRO 14 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 1ru5A12 PRO 14 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1ru5A12 PRO 14 HG2 0.01 0.06 0.06 -0.04 2.03 2.11 1ru5A12 PRO 14 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1ru5A12 PRO 14 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 1ru5A12 PRO 14 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 1ru5A12 GLU 15 H 0.01 0.14 -0.35 -0.55 8.60 7.86 1ru5A12 GLU 15 HA 0.02 0.10 0.59 -0.75 4.29 4.25 1ru5A12 GLU 15 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1ru5A12 GLU 15 HB3 0.01 0.10 -0.03 -0.04 1.99 2.02 1ru5A12 GLU 15 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1ru5A12 GLU 15 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1ru5A12 GLU 16 H -0.00 0.43 -0.58 -0.55 8.60 7.90 1ru5A12 GLU 16 HA -0.01 0.11 0.34 -0.75 4.29 3.98 1ru5A12 GLU 16 HB2 -0.02 0.07 -0.22 -0.04 2.09 1.88 1ru5A12 GLU 16 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.88 1ru5A12 GLU 16 HG2 -0.04 0.00 0.04 -0.04 2.34 2.30 1ru5A12 GLU 16 HG3 -0.04 0.07 0.07 -0.04 2.34 2.40 1ru5A12 LEU 17 H -0.01 0.24 -0.21 -0.55 8.37 7.84 1ru5A12 LEU 17 HA -0.14 0.06 0.33 -0.75 4.35 3.85 1ru5A12 LEU 17 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1ru5A12 LEU 17 HB3 -0.04 0.02 0.07 -0.04 1.64 1.64 1ru5A12 LEU 17 HG -0.00 0.04 0.03 -0.04 1.64 1.67 1ru5A12 LEU 17 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 1ru5A12 LEU 17 HD23 -0.00 0.05 0.06 -0.04 0.89 0.95 1ru5A12 SER 18 H 0.06 0.19 -0.32 -0.55 8.46 7.85 1ru5A12 SER 18 HA 0.24 0.03 0.50 -0.75 4.49 4.51 1ru5A12 SER 18 HB2 0.07 0.01 0.06 -0.04 3.95 4.06 1ru5A12 SER 18 HB3 0.10 0.01 0.09 -0.04 3.93 4.08 1ru5A12 ARG 19 H 0.04 0.46 -0.28 -0.55 8.46 8.13 1ru5A12 ARG 19 HA 0.03 0.01 0.50 -0.75 4.34 4.13 1ru5A12 ARG 19 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 1ru5A12 ARG 19 HB3 0.02 0.13 0.18 -0.04 1.80 2.09 1ru5A12 ARG 19 HG2 0.01 -0.10 0.08 -0.04 1.67 1.62 1ru5A12 ARG 19 HG3 0.05 0.09 -0.01 -0.04 1.67 1.75 1ru5A12 ARG 19 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 1ru5A12 ARG 19 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.07 1ru5A12 TYR 20 H 0.06 0.44 -0.19 -0.55 8.29 8.05 1ru5A12 TYR 20 HA -0.10 0.09 0.42 -0.75 4.56 4.21 1ru5A12 TYR 20 HB2 -0.17 0.01 0.10 -0.04 3.06 2.95 1ru5A12 TYR 20 HB3 -0.39 0.08 0.22 -0.04 2.98 2.85 1ru5A12 TYR 20 HD2 -0.33 0.04 -0.04 -0.04 7.15 6.79 1ru5A12 TYR 20 HE2 -0.14 0.12 -0.08 -0.04 6.85 6.71 1ru5A12 TYR 21 H -0.10 0.61 0.10 -0.55 8.29 8.35 1ru5A12 TYR 21 HA -0.09 0.01 0.37 -0.75 4.56 4.09 1ru5A12 TYR 21 HB2 0.02 0.05 0.13 -0.04 3.06 3.22 1ru5A12 TYR 21 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 1ru5A12 TYR 21 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.04 1ru5A12 TYR 21 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.81 1ru5A12 ALA 22 H 0.09 0.40 -0.38 -0.55 8.40 7.96 1ru5A12 ALA 22 HA 0.04 0.03 0.56 -0.75 4.34 4.21 1ru5A12 ALA 22 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1ru5A12 SER 23 H -0.01 0.53 -0.04 -0.55 8.46 8.39 1ru5A12 SER 23 HA 0.06 -0.02 0.42 -0.75 4.49 4.20 1ru5A12 SER 23 HB2 -0.01 0.25 0.25 -0.04 3.95 4.40 1ru5A12 SER 23 HB3 -0.14 0.02 0.10 -0.04 3.93 3.87 1ru5A12 LEU 24 H -0.21 0.80 -0.06 -0.55 8.37 8.35 1ru5A12 LEU 24 HA -0.17 -0.02 0.38 -0.75 4.35 3.79 1ru5A12 LEU 24 HB2 -0.10 0.13 0.12 -0.04 1.64 1.76 1ru5A12 LEU 24 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.46 1ru5A12 LEU 24 HG -0.99 0.10 -0.02 -0.04 1.64 0.70 1ru5A12 LEU 24 HD13 -0.32 -0.03 -0.16 -0.04 0.93 0.38 1ru5A12 LEU 24 HD23 -0.47 -0.01 0.01 -0.04 0.89 0.38 1ru5A12 ARG 25 H 0.03 0.42 -0.19 -0.55 8.46 8.17 1ru5A12 ARG 25 HA 0.06 0.03 0.59 -0.75 4.34 4.26 1ru5A12 ARG 25 HB2 0.05 0.12 0.20 -0.04 1.90 2.22 1ru5A12 ARG 25 HB3 0.07 0.03 0.03 -0.04 1.80 1.90 1ru5A12 ARG 25 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 1ru5A12 ARG 25 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 1ru5A12 ARG 25 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1ru5A12 ARG 25 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1ru5A12 HIS 26 H 0.16 0.56 -0.12 -0.55 8.41 8.47 1ru5A12 HIS 26 HA 0.03 0.04 0.47 -0.75 4.63 4.42 1ru5A12 HIS 26 HB2 0.03 0.14 0.11 -0.04 3.26 3.50 1ru5A12 HIS 26 HB3 0.05 0.03 0.05 -0.04 3.20 3.29 1ru5A12 HIS 26 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 1ru5A12 HIS 26 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1ru5A12 TYR 27 H 0.22 0.62 -0.19 -0.55 8.29 8.40 1ru5A12 TYR 27 HA -0.02 -0.07 0.37 -0.75 4.56 4.09 1ru5A12 TYR 27 HB2 -0.04 0.13 0.21 -0.04 3.06 3.33 1ru5A12 TYR 27 HB3 -0.03 0.10 0.13 -0.04 2.98 3.14 1ru5A12 TYR 27 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.11 1ru5A12 TYR 27 HE2 0.01 0.02 -0.11 -0.04 6.85 6.72 1ru5A12 LEU 28 H 0.08 0.42 -0.26 -0.55 8.37 8.07 1ru5A12 LEU 28 HA -0.03 0.00 0.37 -0.75 4.35 3.94 1ru5A12 LEU 28 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 1ru5A12 LEU 28 HB3 0.03 0.28 0.17 -0.04 1.64 2.08 1ru5A12 LEU 28 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 1ru5A12 LEU 28 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1ru5A12 LEU 28 HD23 0.01 -0.01 0.03 -0.04 0.89 0.89 1ru5A12 ASN 29 H -0.08 0.44 -0.57 -0.55 8.53 7.78 1ru5A12 ASN 29 HA -0.09 0.12 0.74 -0.75 4.76 4.78 1ru5A12 ASN 29 HB2 -0.16 0.06 0.06 -0.04 2.88 2.79 1ru5A12 ASN 29 HB3 -0.17 -0.04 0.11 -0.04 2.79 2.66 1ru5A12 ASN 29 HD21 -0.06 -0.01 0.05 -0.04 7.03 6.98 1ru5A12 ASN 29 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.63 1ru5A12 LEU 30 H -0.16 0.26 0.05 -0.55 8.37 7.98 1ru5A12 LEU 30 HA -0.13 0.17 0.72 -0.75 4.35 4.36 1ru5A12 LEU 30 HB2 -0.17 0.03 -0.13 -0.04 1.64 1.33 1ru5A12 LEU 30 HB3 -0.06 0.02 -0.11 -0.04 1.64 1.45 1ru5A12 LEU 30 HG -0.04 -0.03 -0.13 -0.04 1.64 1.40 1ru5A12 LEU 30 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 1ru5A12 LEU 30 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 1ru5A12 VAL 31 H -0.31 0.64 0.25 -0.55 8.24 8.27 1ru5A12 VAL 31 HA -0.30 0.03 0.41 -0.75 4.13 3.53 1ru5A12 VAL 31 HB -0.33 0.16 0.12 -0.04 2.12 2.03 1ru5A12 VAL 31 HG13 -0.17 -0.00 -0.05 -0.04 0.97 0.70 1ru5A12 VAL 31 HG23 -1.14 -0.03 0.00 -0.04 0.95 -0.26 1ru5A12 THR 32 H -0.14 0.09 -0.72 -0.55 8.28 6.96 1ru5A12 THR 32 HA -0.07 0.16 0.68 -0.75 4.39 4.41 1ru5A12 THR 32 HB -0.08 0.05 -0.06 -0.04 4.32 4.19 1ru5A12 THR 32 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 1ru5A12 ARG 33 H -0.08 0.39 -0.34 -0.55 8.46 7.87 1ru5A12 ARG 33 HA -0.04 0.08 0.45 -0.75 4.34 4.07 1ru5A12 ARG 33 HB2 -0.07 0.05 -0.37 -0.04 1.90 1.47 1ru5A12 ARG 33 HB3 -0.06 -0.02 0.15 -0.04 1.80 1.83 1ru5A12 ARG 33 HG2 -0.03 -0.07 0.12 -0.04 1.67 1.64 1ru5A12 ARG 33 HG3 -0.04 0.01 0.15 -0.04 1.67 1.75 1ru5A12 ARG 33 HD2 -0.04 0.05 0.04 -0.04 3.22 3.23 1ru5A12 ARG 33 HD3 -0.05 0.05 0.04 -0.04 3.22 3.21 1ru5A12 GLN 34 H -0.05 0.23 0.06 -0.55 8.47 8.16 1ru5A12 GLN 34 HA -0.02 0.15 0.88 -0.75 4.36 4.62 1ru5A12 GLN 34 HB2 -0.04 0.11 -0.09 -0.04 2.15 2.09 1ru5A12 GLN 34 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.90 1ru5A12 GLN 34 HG2 -0.01 -0.11 0.02 -0.04 2.40 2.26 1ru5A12 GLN 34 HG3 -0.00 0.05 -0.03 -0.04 2.39 2.37 1ru5A12 GLN 34 HE21 0.04 0.02 -0.07 -0.04 6.97 6.92 1ru5A12 GLN 34 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.65 1ru5A12 ARG 35 H -0.01 0.20 0.01 -0.55 8.46 8.10 1ru5A12 ARG 35 HA -0.00 0.10 0.66 -0.75 4.34 4.34 1ru5A12 ARG 35 HB2 -0.02 0.01 -0.24 -0.04 1.90 1.62 1ru5A12 ARG 35 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 1ru5A12 ARG 35 HG2 -0.02 0.04 0.09 -0.04 1.67 1.74 1ru5A12 ARG 35 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1ru5A12 ARG 35 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 1ru5A12 ARG 35 HD3 0.02 0.18 -0.31 -0.04 3.22 3.07 1ru5A12 TYR 36 H 0.10 0.16 -0.02 -0.55 8.29 7.98 1ru5A12 TYR 36 HA -0.03 0.07 0.21 -0.75 4.56 4.05 1ru5A12 TYR 36 HB2 -0.09 0.04 0.10 -0.04 3.06 3.07 1ru5A12 TYR 36 HB3 -0.07 0.03 0.07 -0.04 2.98 2.96 1ru5A12 TYR 36 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.11 1ru5A12 TYR 36 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81