============================================================================= 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 -15.753 -5.984 -8.160 -99.200 -91.000 TYR 20 0.840 -2.635 0.544 3.988 -99.200 -91.000 TYR 21 0.840 2.355 2.358 -2.244 -99.200 -91.000 HIS 26 0.900 2.498 -11.074 3.658 -99.200 -91.000 TYR 27 0.840 -3.836 -8.820 -2.967 -99.200 -91.000 TYR 36 0.840 6.908 -22.556 2.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oonA13 TYR 1 HA -0.02 -0.05 0.17 -0.75 4.56 3.91 2oonA13 TYR 1 HB2 -0.01 -0.06 -0.03 -0.04 3.06 2.93 2oonA13 TYR 1 HB3 -0.01 0.12 -0.06 -0.04 2.98 2.98 2oonA13 TYR 1 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 2oonA13 TYR 1 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 2oonA13 PRO 2 HA -0.02 0.07 0.62 -0.51 4.44 4.60 2oonA13 PRO 2 HB2 -0.12 0.00 -0.03 -0.04 2.28 2.09 2oonA13 PRO 2 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 2oonA13 PRO 2 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2oonA13 PRO 2 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 2oonA13 PRO 2 HD2 0.22 0.08 0.17 -0.04 3.68 4.11 2oonA13 PRO 2 HD3 -0.09 0.10 0.15 -0.04 3.65 3.76 2oonA13 ALA 3 H -0.01 0.34 0.22 -0.55 8.40 8.41 2oonA13 ALA 3 HA 0.05 0.05 0.40 -0.75 4.34 4.08 2oonA13 ALA 3 HB3 0.03 0.03 -0.13 -0.04 1.41 1.29 2oonA13 LYS 4 H 0.06 0.09 0.08 -0.55 8.42 8.10 2oonA13 LYS 4 HA 0.07 0.03 0.37 -0.75 4.32 4.04 2oonA13 LYS 4 HB2 0.08 -0.05 0.17 -0.04 1.87 2.02 2oonA13 LYS 4 HB3 -0.03 -0.01 0.17 -0.04 1.79 1.88 2oonA13 LYS 4 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 2oonA13 LYS 4 HG3 -0.00 -0.08 0.07 -0.04 1.46 1.41 2oonA13 LYS 4 HD2 -0.26 -0.06 -0.03 -0.04 1.69 1.31 2oonA13 LYS 4 HD3 -0.40 0.25 -0.24 -0.04 1.68 1.25 2oonA13 LYS 4 HE2 -0.44 -0.04 -0.01 -0.04 2.99 2.45 2oonA13 LYS 4 HE3 -1.19 -0.04 -0.00 -0.04 2.99 1.71 2oonA13 PRO 5 HA -0.05 0.12 0.48 -0.51 4.44 4.47 2oonA13 PRO 5 HB2 0.13 -0.04 0.04 -0.04 2.28 2.36 2oonA13 PRO 5 HB3 0.03 0.07 0.15 -0.04 2.02 2.23 2oonA13 PRO 5 HG2 0.26 -0.03 0.06 -0.04 2.03 2.28 2oonA13 PRO 5 HG3 0.07 0.03 0.10 -0.04 2.03 2.19 2oonA13 PRO 5 HD2 0.16 -0.00 0.20 -0.04 3.68 4.00 2oonA13 PRO 5 HD3 0.05 0.18 0.20 -0.04 3.65 4.03 2oonA13 GLU 6 H -0.10 0.23 0.13 -0.55 8.60 8.31 2oonA13 GLU 6 HA -0.49 -0.03 0.30 -0.75 4.29 3.32 2oonA13 GLU 6 HB2 -0.74 0.23 0.06 -0.04 2.09 1.61 2oonA13 GLU 6 HB3 -0.29 0.01 -0.06 -0.04 1.99 1.61 2oonA13 GLU 6 HG2 -0.18 -0.01 -0.18 -0.04 2.34 1.93 2oonA13 GLU 6 HG3 -0.41 -0.05 0.01 -0.04 2.34 1.84 2oonA13 ALA 7 H 0.04 0.13 -0.06 -0.55 8.40 7.96 2oonA13 ALA 7 HA -0.02 0.18 0.57 -0.75 4.34 4.31 2oonA13 ALA 7 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 2oonA13 PRO 8 HA 0.03 0.01 0.56 -0.51 4.44 4.54 2oonA13 PRO 8 HB2 0.01 0.10 -0.04 -0.04 2.28 2.31 2oonA13 PRO 8 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2oonA13 PRO 8 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 2oonA13 PRO 8 HG3 -0.02 0.02 0.01 -0.04 2.03 2.01 2oonA13 PRO 8 HD2 -0.02 0.15 0.14 -0.04 3.68 3.91 2oonA13 PRO 8 HD3 -0.04 0.10 -0.04 -0.04 3.65 3.63 2oonA13 GLY 9 H 0.02 0.05 0.04 -0.55 8.43 8.00 2oonA13 GLY 9 HA2 0.01 0.23 0.70 -0.51 4.01 4.45 2oonA13 GLY 9 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 2oonA13 GLU 10 H 0.01 0.19 0.10 -0.55 8.60 8.35 2oonA13 GLU 10 HA 0.01 0.21 0.74 -0.75 4.29 4.49 2oonA13 GLU 10 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2oonA13 GLU 10 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2oonA13 GLU 10 HG2 0.01 0.02 0.10 -0.04 2.34 2.42 2oonA13 GLU 10 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2oonA13 ASP 11 H 0.01 0.06 -0.53 -0.55 8.40 7.39 2oonA13 ASP 11 HA 0.01 0.13 0.64 -0.75 4.63 4.65 2oonA13 ASP 11 HB2 0.01 0.02 -0.22 -0.04 2.71 2.48 2oonA13 ASP 11 HB3 0.01 -0.00 0.15 -0.04 2.70 2.81 2oonA13 ALA 12 H 0.02 0.30 -0.02 -0.55 8.40 8.15 2oonA13 ALA 12 HA 0.02 -0.03 0.34 -0.75 4.34 3.92 2oonA13 ALA 12 HB3 0.04 0.04 0.05 -0.04 1.41 1.49 2oonA13 SER 13 H 0.03 0.03 0.19 -0.55 8.46 8.16 2oonA13 SER 13 HA 0.02 0.32 0.85 -0.75 4.49 4.93 2oonA13 SER 13 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 2oonA13 SER 13 HB3 0.02 -0.15 0.12 -0.04 3.93 3.87 2oonA13 ALA 14 H 0.03 0.24 0.16 -0.55 8.40 8.28 2oonA13 ALA 14 HA 0.04 0.13 0.42 -0.75 4.34 4.18 2oonA13 ALA 14 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 2oonA13 GLU 15 H 0.03 -0.01 -0.45 -0.55 8.60 7.63 2oonA13 GLU 15 HA 0.04 0.17 0.62 -0.75 4.29 4.36 2oonA13 GLU 15 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 2oonA13 GLU 15 HB3 0.02 -0.05 0.07 -0.04 1.99 2.00 2oonA13 GLU 15 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 2oonA13 GLU 15 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 2oonA13 GLU 16 H 0.04 0.03 0.01 -0.55 8.60 8.13 2oonA13 GLU 16 HA 0.04 0.09 0.40 -0.75 4.29 4.07 2oonA13 GLU 16 HB2 0.04 -0.24 0.26 -0.04 2.09 2.11 2oonA13 GLU 16 HB3 0.06 0.12 0.05 -0.04 1.99 2.17 2oonA13 GLU 16 HG2 0.02 -0.00 0.07 -0.04 2.34 2.39 2oonA13 GLU 16 HG3 0.02 -0.05 0.08 -0.04 2.34 2.36 2oonA13 LEU 17 H 0.08 0.23 -0.49 -0.55 8.37 7.64 2oonA13 LEU 17 HA 0.13 0.08 0.47 -0.75 4.35 4.27 2oonA13 LEU 17 HB2 0.08 0.02 0.04 -0.04 1.64 1.74 2oonA13 LEU 17 HB3 0.14 0.11 0.01 -0.04 1.64 1.86 2oonA13 LEU 17 HG 0.06 -0.01 0.02 -0.04 1.64 1.67 2oonA13 LEU 17 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2oonA13 LEU 17 HD23 0.12 0.01 -0.02 -0.04 0.89 0.95 2oonA13 SER 18 H 0.11 0.28 -0.09 -0.55 8.46 8.22 2oonA13 SER 18 HA 0.18 0.02 0.53 -0.75 4.49 4.47 2oonA13 SER 18 HB2 0.06 0.09 0.20 -0.04 3.95 4.25 2oonA13 SER 18 HB3 0.06 -0.01 0.09 -0.04 3.93 4.02 2oonA13 ARG 19 H 0.08 0.51 -0.16 -0.55 8.46 8.33 2oonA13 ARG 19 HA 0.04 0.04 0.37 -0.75 4.34 4.03 2oonA13 ARG 19 HB2 0.02 -0.05 0.04 -0.04 1.90 1.88 2oonA13 ARG 19 HB3 0.02 0.16 0.09 -0.04 1.80 2.04 2oonA13 ARG 19 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2oonA13 ARG 19 HG3 -0.03 0.03 0.02 -0.04 1.67 1.65 2oonA13 ARG 19 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.11 2oonA13 ARG 19 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2oonA13 TYR 20 H 0.18 0.28 -0.41 -0.55 8.29 7.79 2oonA13 TYR 20 HA 0.01 0.07 0.54 -0.75 4.56 4.42 2oonA13 TYR 20 HB2 -0.02 0.12 0.18 -0.04 3.06 3.30 2oonA13 TYR 20 HB3 -0.11 0.04 0.15 -0.04 2.98 3.03 2oonA13 TYR 20 HD2 -0.04 -0.08 -0.00 -0.04 7.15 6.99 2oonA13 TYR 20 HE2 -0.02 -0.08 -0.04 -0.04 6.85 6.67 2oonA13 TYR 21 H 0.25 0.72 0.17 -0.55 8.29 8.88 2oonA13 TYR 21 HA 0.09 0.01 0.51 -0.75 4.56 4.41 2oonA13 TYR 21 HB2 0.05 0.09 0.22 -0.04 3.06 3.38 2oonA13 TYR 21 HB3 0.04 -0.02 0.06 -0.04 2.98 3.01 2oonA13 TYR 21 HD2 0.03 -0.02 0.01 -0.04 7.15 7.12 2oonA13 TYR 21 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 2oonA13 ALA 22 H 0.17 0.45 -0.38 -0.55 8.40 8.10 2oonA13 ALA 22 HA 0.08 0.00 0.43 -0.75 4.34 4.10 2oonA13 ALA 22 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2oonA13 SER 23 H 0.16 0.56 -0.53 -0.55 8.46 8.11 2oonA13 SER 23 HA 0.12 0.10 0.71 -0.75 4.49 4.67 2oonA13 SER 23 HB2 0.05 0.09 0.18 -0.04 3.95 4.24 2oonA13 SER 23 HB3 0.20 0.05 0.14 -0.04 3.93 4.28 2oonA13 LEU 24 H 0.19 0.33 0.08 -0.55 8.37 8.42 2oonA13 LEU 24 HA 0.35 0.07 0.50 -0.75 4.35 4.52 2oonA13 LEU 24 HB2 0.21 0.00 0.15 -0.04 1.64 1.97 2oonA13 LEU 24 HB3 0.16 0.12 0.25 -0.04 1.64 2.13 2oonA13 LEU 24 HG 0.07 -0.00 -0.05 -0.04 1.64 1.62 2oonA13 LEU 24 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2oonA13 LEU 24 HD23 0.13 0.01 0.05 -0.04 0.89 1.04 2oonA13 ARG 25 H 0.09 0.32 -0.06 -0.55 8.46 8.26 2oonA13 ARG 25 HA -0.05 0.01 0.30 -0.75 4.34 3.84 2oonA13 ARG 25 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 2oonA13 ARG 25 HB3 0.04 0.02 0.09 -0.04 1.80 1.90 2oonA13 ARG 25 HG2 0.05 -0.01 -0.00 -0.04 1.67 1.67 2oonA13 ARG 25 HG3 0.07 -0.05 -0.18 -0.04 1.67 1.47 2oonA13 ARG 25 HD2 0.05 0.06 -0.41 -0.04 3.22 2.88 2oonA13 ARG 25 HD3 0.03 -0.06 -0.12 -0.04 3.22 3.02 2oonA13 HIS 26 H 0.16 0.18 -0.99 -0.55 8.41 7.21 2oonA13 HIS 26 HA 0.01 0.06 0.56 -0.75 4.63 4.50 2oonA13 HIS 26 HB2 0.04 0.14 0.17 -0.04 3.26 3.57 2oonA13 HIS 26 HB3 0.07 0.10 0.19 -0.04 3.20 3.51 2oonA13 HIS 26 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 2oonA13 HIS 26 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2oonA13 TYR 27 H 0.20 0.42 0.10 -0.55 8.29 8.46 2oonA13 TYR 27 HA -0.06 0.05 0.44 -0.75 4.56 4.24 2oonA13 TYR 27 HB2 -0.01 -0.00 0.08 -0.04 3.06 3.09 2oonA13 TYR 27 HB3 0.03 0.05 0.17 -0.04 2.98 3.19 2oonA13 TYR 27 HD2 0.03 -0.00 -0.06 -0.04 7.15 7.08 2oonA13 TYR 27 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.73 2oonA13 LEU 28 H -0.65 0.66 -0.09 -0.55 8.37 7.75 2oonA13 LEU 28 HA -0.55 0.06 0.37 -0.75 4.35 3.47 2oonA13 LEU 28 HB2 -0.42 -0.02 0.02 -0.04 1.64 1.18 2oonA13 LEU 28 HB3 -0.41 0.10 -0.05 -0.04 1.64 1.24 2oonA13 LEU 28 HG -0.11 0.10 -0.06 -0.04 1.64 1.53 2oonA13 LEU 28 HD13 -0.08 -0.01 -0.18 -0.04 0.93 0.61 2oonA13 LEU 28 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2oonA13 ASN 29 H -0.09 0.42 -0.32 -0.55 8.53 8.00 2oonA13 ASN 29 HA -0.02 -0.06 0.42 -0.75 4.76 4.34 2oonA13 ASN 29 HB2 0.03 0.33 0.26 -0.04 2.88 3.45 2oonA13 ASN 29 HB3 0.04 0.04 0.04 -0.04 2.79 2.87 2oonA13 ASN 29 HD21 0.07 0.04 0.01 -0.04 7.03 7.11 2oonA13 ASN 29 HD22 0.04 -0.07 0.03 -0.04 7.74 7.69 2oonA13 LEU 30 H -0.04 0.30 -0.48 -0.55 8.37 7.60 2oonA13 LEU 30 HA -0.01 0.03 0.42 -0.75 4.35 4.03 2oonA13 LEU 30 HB2 -0.00 0.04 0.21 -0.04 1.64 1.85 2oonA13 LEU 30 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 2oonA13 LEU 30 HG -0.11 -0.01 0.01 -0.04 1.64 1.49 2oonA13 LEU 30 HD13 -0.08 -0.03 -0.00 -0.04 0.93 0.78 2oonA13 LEU 30 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.88 2oonA13 VAL 31 H -0.01 0.34 -0.52 -0.55 8.24 7.49 2oonA13 VAL 31 HA 0.03 0.12 0.75 -0.75 4.13 4.27 2oonA13 VAL 31 HB 0.01 0.10 0.10 -0.04 2.12 2.29 2oonA13 VAL 31 HG13 0.04 -0.04 0.04 -0.04 0.97 0.97 2oonA13 VAL 31 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93 2oonA13 THR 32 H -0.00 0.24 -0.13 -0.55 8.28 7.84 2oonA13 THR 32 HA 0.00 0.07 0.51 -0.75 4.39 4.21 2oonA13 THR 32 HB 0.00 0.08 0.17 -0.04 4.32 4.53 2oonA13 THR 32 HG23 0.00 -0.01 0.12 -0.04 1.22 1.29 2oonA13 ARG 33 H 0.01 0.05 0.14 -0.55 8.46 8.11 2oonA13 ARG 33 HA 0.02 0.11 0.42 -0.75 4.34 4.14 2oonA13 ARG 33 HB2 0.01 -0.06 0.18 -0.04 1.90 1.98 2oonA13 ARG 33 HB3 0.01 -0.05 0.00 -0.04 1.80 1.73 2oonA13 ARG 33 HG2 0.01 0.01 0.06 -0.04 1.67 1.70 2oonA13 ARG 33 HG3 0.01 0.06 0.08 -0.04 1.67 1.78 2oonA13 ARG 33 HD2 0.01 -0.01 0.10 -0.04 3.22 3.27 2oonA13 ARG 33 HD3 0.00 -0.01 0.07 -0.04 3.22 3.24 2oonA13 GLN 34 H 0.03 0.01 -0.09 -0.55 8.47 7.88 2oonA13 GLN 34 HA 0.07 -0.02 0.21 -0.75 4.36 3.86 2oonA13 GLN 34 HB2 0.09 -0.06 0.07 -0.04 2.15 2.21 2oonA13 GLN 34 HB3 0.04 0.11 -0.09 -0.04 2.02 2.04 2oonA13 GLN 34 HG2 0.03 0.28 -0.67 -0.04 2.40 1.99 2oonA13 GLN 34 HG3 0.06 -0.06 -0.10 -0.04 2.39 2.25 2oonA13 GLN 34 HE21 0.02 0.16 -0.31 -0.04 6.97 6.80 2oonA13 GLN 34 HE22 0.01 0.17 0.01 -0.04 7.69 7.84 2oonA13 ARG 35 H 0.03 -0.07 -0.49 -0.55 8.46 7.38 2oonA13 ARG 35 HA 0.05 0.10 0.20 -0.75 4.34 3.94 2oonA13 ARG 35 HB2 -0.01 -0.07 0.11 -0.04 1.90 1.89 2oonA13 ARG 35 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 2oonA13 ARG 35 HG2 0.02 0.07 0.01 -0.04 1.67 1.73 2oonA13 ARG 35 HG3 0.01 -0.06 -0.05 -0.04 1.67 1.54 2oonA13 ARG 35 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 2oonA13 ARG 35 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 2oonA13 TYR 36 H 0.14 0.26 0.18 -0.55 8.29 8.31 2oonA13 TYR 36 HA 0.00 0.16 0.67 -0.75 4.56 4.63 2oonA13 TYR 36 HB2 0.01 0.33 0.02 -0.04 3.06 3.38 2oonA13 TYR 36 HB3 0.00 -0.03 0.09 -0.04 2.98 3.00 2oonA13 TYR 36 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 2oonA13 TYR 36 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78