============================================================================= 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 -15.339 -0.642 -2.559 -99.200 -91.000 TYR 20 0.840 -2.623 0.670 4.903 -99.200 -91.000 TYR 21 0.840 2.309 2.634 -1.585 -99.200 -91.000 HIS 26 0.900 3.023 -11.056 4.000 -99.200 -91.000 TYR 27 0.840 -4.586 -9.430 -2.077 -99.200 -91.000 TYR 36 0.840 3.875 -29.713 -3.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oonA8 TYR 1 HA -0.02 -0.09 0.17 -0.75 4.56 3.87 2oonA8 TYR 1 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.00 2oonA8 TYR 1 HB3 -0.01 0.13 0.01 -0.04 2.98 3.08 2oonA8 TYR 1 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 2oonA8 TYR 1 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79 2oonA8 PRO 2 HA -0.08 0.13 0.61 -0.51 4.44 4.59 2oonA8 PRO 2 HB2 0.02 -0.04 0.06 -0.04 2.28 2.28 2oonA8 PRO 2 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 2oonA8 PRO 2 HG2 0.07 0.01 -0.02 -0.04 2.03 2.04 2oonA8 PRO 2 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 2oonA8 PRO 2 HD2 0.21 0.08 0.14 -0.04 3.68 4.07 2oonA8 PRO 2 HD3 -0.15 0.09 0.13 -0.04 3.65 3.68 2oonA8 ALA 3 H -0.03 0.03 0.08 -0.55 8.40 7.93 2oonA8 ALA 3 HA 0.14 -0.04 0.29 -0.75 4.34 3.98 2oonA8 ALA 3 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2oonA8 LYS 4 H 0.06 0.02 0.07 -0.55 8.42 8.02 2oonA8 LYS 4 HA -0.02 0.02 0.43 -0.75 4.32 4.01 2oonA8 LYS 4 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.90 2oonA8 LYS 4 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 2oonA8 LYS 4 HG2 -0.15 0.15 -0.02 -0.04 1.46 1.40 2oonA8 LYS 4 HG3 -0.24 -0.09 0.05 -0.04 1.46 1.14 2oonA8 LYS 4 HD2 -0.13 -0.07 -0.04 -0.04 1.69 1.41 2oonA8 LYS 4 HD3 -0.11 0.13 -0.38 -0.04 1.68 1.28 2oonA8 LYS 4 HE2 -0.96 -0.06 -0.01 -0.04 2.99 1.92 2oonA8 LYS 4 HE3 -0.36 -0.05 -0.06 -0.04 2.99 2.48 2oonA8 PRO 5 HA 0.05 0.17 0.53 -0.51 4.44 4.68 2oonA8 PRO 5 HB2 0.15 -0.08 -0.02 -0.04 2.28 2.28 2oonA8 PRO 5 HB3 0.03 0.26 0.10 -0.04 2.02 2.37 2oonA8 PRO 5 HG2 -0.16 -0.08 0.03 -0.04 2.03 1.78 2oonA8 PRO 5 HG3 -0.10 0.07 0.07 -0.04 2.03 2.03 2oonA8 PRO 5 HD2 -0.11 -0.05 0.20 -0.04 3.68 3.68 2oonA8 PRO 5 HD3 -0.09 0.18 0.21 -0.04 3.65 3.91 2oonA8 GLU 6 H 0.09 0.34 0.12 -0.55 8.60 8.60 2oonA8 GLU 6 HA -0.00 -0.03 0.34 -0.75 4.29 3.85 2oonA8 GLU 6 HB2 0.01 0.19 -0.18 -0.04 2.09 2.07 2oonA8 GLU 6 HB3 0.00 0.02 -0.07 -0.04 1.99 1.90 2oonA8 GLU 6 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 2oonA8 GLU 6 HG3 -0.05 -0.03 -0.10 -0.04 2.34 2.11 2oonA8 ALA 7 H -0.20 0.08 -0.07 -0.55 8.40 7.66 2oonA8 ALA 7 HA -0.04 0.12 0.34 -0.75 4.34 4.01 2oonA8 ALA 7 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2oonA8 PRO 8 HA -0.10 -0.00 0.52 -0.51 4.44 4.35 2oonA8 PRO 8 HB2 -0.04 0.10 -0.04 -0.04 2.28 2.26 2oonA8 PRO 8 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.92 2oonA8 PRO 8 HG2 -0.02 0.07 0.06 -0.04 2.03 2.09 2oonA8 PRO 8 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 2oonA8 PRO 8 HD2 -0.03 0.16 0.13 -0.04 3.68 3.89 2oonA8 PRO 8 HD3 -0.06 0.07 0.05 -0.04 3.65 3.67 2oonA8 GLY 9 H -0.05 0.03 0.06 -0.55 8.43 7.92 2oonA8 GLY 9 HA2 -0.02 0.24 0.72 -0.51 4.01 4.44 2oonA8 GLY 9 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 2oonA8 GLU 10 H -0.01 0.19 0.11 -0.55 8.60 8.34 2oonA8 GLU 10 HA -0.01 0.20 0.73 -0.75 4.29 4.46 2oonA8 GLU 10 HB2 -0.01 0.02 0.19 -0.04 2.09 2.26 2oonA8 GLU 10 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2oonA8 GLU 10 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 2oonA8 GLU 10 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.23 2oonA8 ASP 11 H -0.02 0.04 -0.43 -0.55 8.40 7.45 2oonA8 ASP 11 HA -0.01 0.15 0.69 -0.75 4.63 4.72 2oonA8 ASP 11 HB2 -0.00 0.01 -0.27 -0.04 2.71 2.41 2oonA8 ASP 11 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 2oonA8 ALA 12 H -0.01 0.34 -0.01 -0.55 8.40 8.17 2oonA8 ALA 12 HA -0.01 0.02 0.46 -0.75 4.34 4.05 2oonA8 ALA 12 HB3 -0.05 0.03 -0.00 -0.04 1.41 1.35 2oonA8 SER 13 H -0.00 0.05 0.19 -0.55 8.46 8.15 2oonA8 SER 13 HA -0.01 0.31 0.80 -0.75 4.49 4.85 2oonA8 SER 13 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2oonA8 SER 13 HB3 0.00 -0.16 0.13 -0.04 3.93 3.87 2oonA8 ALA 14 H -0.00 0.24 0.16 -0.55 8.40 8.25 2oonA8 ALA 14 HA -0.00 0.12 0.44 -0.75 4.34 4.15 2oonA8 ALA 14 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2oonA8 GLU 15 H 0.01 0.01 -0.38 -0.55 8.60 7.69 2oonA8 GLU 15 HA 0.01 0.16 0.50 -0.75 4.29 4.20 2oonA8 GLU 15 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2oonA8 GLU 15 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 2oonA8 GLU 15 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 2oonA8 GLU 15 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 2oonA8 GLU 16 H 0.02 0.02 -0.01 -0.55 8.60 8.08 2oonA8 GLU 16 HA 0.06 0.11 0.43 -0.75 4.29 4.14 2oonA8 GLU 16 HB2 0.00 -0.28 0.27 -0.04 2.09 2.04 2oonA8 GLU 16 HB3 -0.02 0.11 0.04 -0.04 1.99 2.09 2oonA8 GLU 16 HG2 0.03 -0.00 0.08 -0.04 2.34 2.40 2oonA8 GLU 16 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 2oonA8 LEU 17 H 0.03 0.27 -0.41 -0.55 8.37 7.72 2oonA8 LEU 17 HA 0.15 0.06 0.41 -0.75 4.35 4.21 2oonA8 LEU 17 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 2oonA8 LEU 17 HB3 0.04 0.11 0.06 -0.04 1.64 1.81 2oonA8 LEU 17 HG 0.30 -0.01 0.01 -0.04 1.64 1.90 2oonA8 LEU 17 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 2oonA8 LEU 17 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 2oonA8 SER 18 H 0.06 0.31 -0.07 -0.55 8.46 8.21 2oonA8 SER 18 HA 0.08 0.01 0.52 -0.75 4.49 4.34 2oonA8 SER 18 HB2 0.03 0.08 0.25 -0.04 3.95 4.27 2oonA8 SER 18 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 2oonA8 ARG 19 H 0.09 0.48 -0.20 -0.55 8.46 8.28 2oonA8 ARG 19 HA 0.06 0.04 0.38 -0.75 4.34 4.06 2oonA8 ARG 19 HB2 0.06 -0.04 0.07 -0.04 1.90 1.96 2oonA8 ARG 19 HB3 0.12 0.11 0.10 -0.04 1.80 2.10 2oonA8 ARG 19 HG2 0.06 -0.04 0.00 -0.04 1.67 1.65 2oonA8 ARG 19 HG3 0.06 0.03 0.02 -0.04 1.67 1.74 2oonA8 ARG 19 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 2oonA8 ARG 19 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2oonA8 TYR 20 H 0.26 0.33 -0.33 -0.55 8.29 8.00 2oonA8 TYR 20 HA 0.03 0.08 0.55 -0.75 4.56 4.47 2oonA8 TYR 20 HB2 0.06 0.14 0.15 -0.04 3.06 3.37 2oonA8 TYR 20 HB3 0.06 0.01 0.10 -0.04 2.98 3.11 2oonA8 TYR 20 HD2 -0.02 0.07 -0.05 -0.04 7.15 7.10 2oonA8 TYR 20 HE2 -0.01 -0.01 -0.35 -0.04 6.85 6.44 2oonA8 TYR 21 H 0.39 0.78 0.22 -0.55 8.29 9.13 2oonA8 TYR 21 HA 0.08 0.03 0.52 -0.75 4.56 4.44 2oonA8 TYR 21 HB2 0.06 0.12 0.19 -0.04 3.06 3.39 2oonA8 TYR 21 HB3 0.05 -0.02 0.05 -0.04 2.98 3.01 2oonA8 TYR 21 HD2 0.06 0.03 0.05 -0.04 7.15 7.25 2oonA8 TYR 21 HE2 0.04 -0.02 0.00 -0.04 6.85 6.83 2oonA8 ALA 22 H 0.15 0.49 -0.28 -0.55 8.40 8.21 2oonA8 ALA 22 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 2oonA8 ALA 22 HB3 0.03 0.02 0.08 -0.04 1.41 1.51 2oonA8 SER 23 H 0.01 0.50 -0.64 -0.55 8.46 7.78 2oonA8 SER 23 HA 0.02 0.10 0.72 -0.75 4.49 4.58 2oonA8 SER 23 HB2 -0.14 0.11 0.18 -0.04 3.95 4.06 2oonA8 SER 23 HB3 -0.19 0.07 0.14 -0.04 3.93 3.91 2oonA8 LEU 24 H 0.01 0.35 0.07 -0.55 8.37 8.24 2oonA8 LEU 24 HA 0.13 0.06 0.52 -0.75 4.35 4.30 2oonA8 LEU 24 HB2 0.02 -0.01 0.17 -0.04 1.64 1.78 2oonA8 LEU 24 HB3 -0.01 0.16 0.27 -0.04 1.64 2.01 2oonA8 LEU 24 HG 0.05 0.01 -0.13 -0.04 1.64 1.54 2oonA8 LEU 24 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 2oonA8 LEU 24 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 2oonA8 ARG 25 H 0.07 0.29 -0.12 -0.55 8.46 8.14 2oonA8 ARG 25 HA 0.04 0.03 0.30 -0.75 4.34 3.96 2oonA8 ARG 25 HB2 0.06 0.02 0.09 -0.04 1.90 2.03 2oonA8 ARG 25 HB3 0.06 0.11 -0.04 -0.04 1.80 1.88 2oonA8 ARG 25 HG2 0.04 0.01 -0.00 -0.04 1.67 1.67 2oonA8 ARG 25 HG3 0.04 0.02 0.07 -0.04 1.67 1.75 2oonA8 ARG 25 HD2 0.05 -0.01 0.02 -0.04 3.22 3.23 2oonA8 ARG 25 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 2oonA8 HIS 26 H 0.15 0.13 -0.88 -0.55 8.41 7.27 2oonA8 HIS 26 HA 0.01 0.11 0.61 -0.75 4.63 4.61 2oonA8 HIS 26 HB2 0.02 0.10 0.12 -0.04 3.26 3.46 2oonA8 HIS 26 HB3 0.03 0.09 0.15 -0.04 3.20 3.42 2oonA8 HIS 26 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 2oonA8 HIS 26 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 2oonA8 TYR 27 H 0.20 0.57 0.14 -0.55 8.29 8.65 2oonA8 TYR 27 HA -0.06 0.04 0.42 -0.75 4.56 4.21 2oonA8 TYR 27 HB2 -0.03 0.01 0.12 -0.04 3.06 3.13 2oonA8 TYR 27 HB3 -0.02 0.05 0.21 -0.04 2.98 3.18 2oonA8 TYR 27 HD2 -0.03 -0.00 0.00 -0.04 7.15 7.08 2oonA8 TYR 27 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 2oonA8 LEU 28 H -0.07 0.67 -0.13 -0.55 8.37 8.30 2oonA8 LEU 28 HA -0.44 0.01 0.43 -0.75 4.35 3.60 2oonA8 LEU 28 HB2 -0.06 0.13 0.05 -0.04 1.64 1.72 2oonA8 LEU 28 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.44 2oonA8 LEU 28 HG -0.16 -0.02 0.01 -0.04 1.64 1.43 2oonA8 LEU 28 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2oonA8 LEU 28 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.74 2oonA8 ASN 29 H -0.06 0.25 -0.43 -0.55 8.53 7.74 2oonA8 ASN 29 HA -0.06 0.10 0.48 -0.75 4.76 4.52 2oonA8 ASN 29 HB2 0.01 0.18 0.23 -0.04 2.88 3.26 2oonA8 ASN 29 HB3 -0.04 -0.00 0.02 -0.04 2.79 2.72 2oonA8 ASN 29 HD21 0.06 0.03 0.06 -0.04 7.03 7.14 2oonA8 ASN 29 HD22 0.02 -0.08 0.05 -0.04 7.74 7.69 2oonA8 LEU 30 H -0.13 0.24 -0.44 -0.55 8.37 7.49 2oonA8 LEU 30 HA -0.08 0.05 0.53 -0.75 4.35 4.09 2oonA8 LEU 30 HB2 -0.04 0.06 0.19 -0.04 1.64 1.81 2oonA8 LEU 30 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 2oonA8 LEU 30 HG -0.17 0.01 -0.03 -0.04 1.64 1.41 2oonA8 LEU 30 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2oonA8 LEU 30 HD23 -0.06 -0.01 0.07 -0.04 0.89 0.85 2oonA8 VAL 31 H -0.12 0.20 -0.70 -0.55 8.24 7.06 2oonA8 VAL 31 HA -0.06 0.11 0.79 -0.75 4.13 4.21 2oonA8 VAL 31 HB -0.16 0.04 0.20 -0.04 2.12 2.17 2oonA8 VAL 31 HG13 -0.06 -0.02 -0.03 -0.04 0.97 0.81 2oonA8 VAL 31 HG23 -0.15 0.01 -0.11 -0.04 0.95 0.66 2oonA8 THR 32 H -0.08 0.09 0.13 -0.55 8.28 7.88 2oonA8 THR 32 HA -0.04 0.07 0.47 -0.75 4.39 4.14 2oonA8 THR 32 HB -0.05 0.07 0.07 -0.04 4.32 4.36 2oonA8 THR 32 HG23 -0.02 -0.00 0.10 -0.04 1.22 1.25 2oonA8 ARG 33 H -0.02 0.05 0.11 -0.55 8.46 8.05 2oonA8 ARG 33 HA -0.01 -0.07 0.28 -0.75 4.34 3.79 2oonA8 ARG 33 HB2 -0.02 0.14 -0.32 -0.04 1.90 1.66 2oonA8 ARG 33 HB3 -0.01 0.03 0.26 -0.04 1.80 2.03 2oonA8 ARG 33 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 2oonA8 ARG 33 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.57 2oonA8 ARG 33 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 2oonA8 ARG 33 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 2oonA8 GLN 34 H -0.01 0.00 -0.25 -0.55 8.47 7.66 2oonA8 GLN 34 HA 0.01 0.14 0.78 -0.75 4.36 4.54 2oonA8 GLN 34 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.09 2oonA8 GLN 34 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 2oonA8 GLN 34 HG2 -0.01 0.13 -0.25 -0.04 2.40 2.23 2oonA8 GLN 34 HG3 -0.03 0.22 -0.20 -0.04 2.39 2.34 2oonA8 GLN 34 HE21 -0.00 0.03 0.03 -0.04 6.97 6.99 2oonA8 GLN 34 HE22 0.01 -0.09 0.01 -0.04 7.69 7.57 2oonA8 ARG 35 H 0.03 0.16 -0.05 -0.55 8.46 8.05 2oonA8 ARG 35 HA 0.04 -0.05 0.55 -0.75 4.34 4.13 2oonA8 ARG 35 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 2oonA8 ARG 35 HB3 0.07 0.01 -0.10 -0.04 1.80 1.74 2oonA8 ARG 35 HG2 0.03 0.00 0.02 -0.04 1.67 1.67 2oonA8 ARG 35 HG3 0.02 -0.03 0.04 -0.04 1.67 1.67 2oonA8 ARG 35 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2oonA8 ARG 35 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2oonA8 TYR 36 H 0.09 0.04 0.09 -0.55 8.29 7.96 2oonA8 TYR 36 HA -0.01 0.01 0.19 -0.75 4.56 4.00 2oonA8 TYR 36 HB2 -0.00 -0.05 -0.04 -0.04 3.06 2.93 2oonA8 TYR 36 HB3 -0.00 0.20 -0.08 -0.04 2.98 3.05 2oonA8 TYR 36 HD2 -0.00 0.03 0.04 -0.04 7.15 7.18 2oonA8 TYR 36 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81