============================================================================= 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 -14.883 -6.289 -8.677 -99.200 -91.000 TYR 20 0.840 -2.472 0.299 4.092 -99.200 -91.000 TYR 21 0.840 2.735 2.386 -2.243 -99.200 -91.000 HIS 26 0.900 3.007 -11.310 3.513 -99.200 -91.000 TYR 27 0.840 -4.493 -8.553 -2.469 -99.200 -91.000 TYR 36 0.840 3.019 -17.454 7.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oonA16 TYR 1 HA 0.02 -0.04 0.16 -0.75 4.56 3.96 2oonA16 TYR 1 HB2 0.00 -0.06 -0.03 -0.04 3.06 2.93 2oonA16 TYR 1 HB3 0.01 0.09 -0.06 -0.04 2.98 2.98 2oonA16 TYR 1 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 2oonA16 TYR 1 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 2oonA16 PRO 2 HA 0.11 0.08 0.62 -0.51 4.44 4.75 2oonA16 PRO 2 HB2 0.15 -0.01 -0.03 -0.04 2.28 2.35 2oonA16 PRO 2 HB3 0.24 0.04 0.08 -0.04 2.02 2.33 2oonA16 PRO 2 HG2 0.13 -0.00 0.10 -0.04 2.03 2.22 2oonA16 PRO 2 HG3 0.13 0.03 0.07 -0.04 2.03 2.22 2oonA16 PRO 2 HD2 0.35 0.07 0.17 -0.04 3.68 4.22 2oonA16 PRO 2 HD3 0.16 0.11 0.14 -0.04 3.65 4.03 2oonA16 ALA 3 H -0.11 0.33 0.23 -0.55 8.40 8.31 2oonA16 ALA 3 HA -0.02 0.04 0.38 -0.75 4.34 3.98 2oonA16 ALA 3 HB3 -0.02 0.03 -0.16 -0.04 1.41 1.22 2oonA16 LYS 4 H -0.06 0.14 0.09 -0.55 8.42 8.03 2oonA16 LYS 4 HA -0.10 0.14 0.79 -0.75 4.32 4.41 2oonA16 LYS 4 HB2 -0.10 -0.04 0.09 -0.04 1.87 1.78 2oonA16 LYS 4 HB3 -0.07 -0.05 0.17 -0.04 1.79 1.80 2oonA16 LYS 4 HG2 -0.09 0.21 -0.21 -0.04 1.46 1.33 2oonA16 LYS 4 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.39 2oonA16 LYS 4 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 2oonA16 LYS 4 HD3 -0.29 -0.04 0.01 -0.04 1.68 1.32 2oonA16 LYS 4 HE2 -0.03 0.05 -0.09 -0.04 2.99 2.88 2oonA16 LYS 4 HE3 0.19 -0.05 -0.04 -0.04 2.99 3.06 2oonA16 PRO 5 HA -0.04 0.12 0.62 -0.51 4.44 4.63 2oonA16 PRO 5 HB2 0.16 -0.01 -0.00 -0.04 2.28 2.38 2oonA16 PRO 5 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2oonA16 PRO 5 HG2 0.25 -0.01 0.02 -0.04 2.03 2.25 2oonA16 PRO 5 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 2oonA16 PRO 5 HD2 0.07 0.02 0.23 -0.04 3.68 3.97 2oonA16 PRO 5 HD3 -0.13 0.38 0.28 -0.04 3.65 4.14 2oonA16 GLU 6 H -0.11 0.28 0.13 -0.55 8.60 8.36 2oonA16 GLU 6 HA -0.74 0.00 0.30 -0.75 4.29 3.10 2oonA16 GLU 6 HB2 -0.27 0.04 -0.31 -0.04 2.09 1.51 2oonA16 GLU 6 HB3 -0.26 -0.04 -0.06 -0.04 1.99 1.59 2oonA16 GLU 6 HG2 -0.56 -0.07 0.04 -0.04 2.34 1.71 2oonA16 GLU 6 HG3 -2.00 0.05 0.18 -0.04 2.34 0.54 2oonA16 ALA 7 H -0.13 0.29 0.16 -0.55 8.40 8.18 2oonA16 ALA 7 HA -0.05 0.07 0.34 -0.75 4.34 3.95 2oonA16 ALA 7 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.39 2oonA16 PRO 8 HA -0.00 0.03 0.66 -0.51 4.44 4.62 2oonA16 PRO 8 HB2 -0.00 0.00 -0.00 -0.04 2.28 2.24 2oonA16 PRO 8 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 2oonA16 PRO 8 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2oonA16 PRO 8 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2oonA16 PRO 8 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 2oonA16 PRO 8 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 2oonA16 GLY 9 H 0.01 0.02 0.12 -0.55 8.43 8.03 2oonA16 GLY 9 HA2 0.01 -0.07 0.39 -0.51 4.01 3.84 2oonA16 GLY 9 HA3 0.02 0.26 0.64 -0.51 4.01 4.41 2oonA16 GLU 10 H 0.02 0.13 0.14 -0.55 8.60 8.34 2oonA16 GLU 10 HA 0.02 0.04 0.30 -0.75 4.29 3.90 2oonA16 GLU 10 HB2 0.03 0.02 -0.33 -0.04 2.09 1.77 2oonA16 GLU 10 HB3 0.04 0.07 0.22 -0.04 1.99 2.28 2oonA16 GLU 10 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 2oonA16 GLU 10 HG3 0.02 0.00 0.01 -0.04 2.34 2.32 2oonA16 ASP 11 H 0.01 0.00 -0.02 -0.55 8.40 7.85 2oonA16 ASP 11 HA 0.01 0.01 0.29 -0.75 4.63 4.19 2oonA16 ASP 11 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 2oonA16 ASP 11 HB3 0.01 0.20 0.15 -0.04 2.70 3.02 2oonA16 ALA 12 H 0.01 0.02 -0.09 -0.55 8.40 7.80 2oonA16 ALA 12 HA 0.02 0.15 0.38 -0.75 4.34 4.13 2oonA16 ALA 12 HB3 -0.00 -0.00 0.14 -0.04 1.41 1.51 2oonA16 SER 13 H 0.00 0.62 0.33 -0.55 8.46 8.87 2oonA16 SER 13 HA -0.01 0.24 0.75 -0.75 4.49 4.71 2oonA16 SER 13 HB2 -0.00 0.12 0.01 -0.04 3.95 4.03 2oonA16 SER 13 HB3 -0.01 -0.20 0.12 -0.04 3.93 3.80 2oonA16 ALA 14 H -0.02 0.20 0.16 -0.55 8.40 8.19 2oonA16 ALA 14 HA -0.05 0.11 0.44 -0.75 4.34 4.09 2oonA16 ALA 14 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 2oonA16 GLU 15 H -0.01 0.00 -0.38 -0.55 8.60 7.66 2oonA16 GLU 15 HA -0.00 0.14 0.59 -0.75 4.29 4.26 2oonA16 GLU 15 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 2oonA16 GLU 15 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 2oonA16 GLU 15 HG2 0.00 0.00 0.03 -0.04 2.34 2.34 2oonA16 GLU 15 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 2oonA16 GLU 16 H 0.01 0.11 0.06 -0.55 8.60 8.24 2oonA16 GLU 16 HA 0.06 0.07 0.40 -0.75 4.29 4.06 2oonA16 GLU 16 HB2 0.03 -0.09 0.28 -0.04 2.09 2.27 2oonA16 GLU 16 HB3 0.07 0.04 -0.03 -0.04 1.99 2.03 2oonA16 GLU 16 HG2 0.05 -0.06 0.08 -0.04 2.34 2.37 2oonA16 GLU 16 HG3 0.04 0.25 -0.14 -0.04 2.34 2.45 2oonA16 LEU 17 H -0.00 0.36 -0.40 -0.55 8.37 7.78 2oonA16 LEU 17 HA 0.02 0.06 0.47 -0.75 4.35 4.14 2oonA16 LEU 17 HB2 -0.08 0.11 0.05 -0.04 1.64 1.68 2oonA16 LEU 17 HB3 -0.17 0.07 0.05 -0.04 1.64 1.55 2oonA16 LEU 17 HG -0.21 0.00 -0.02 -0.04 1.64 1.36 2oonA16 LEU 17 HD13 -0.60 -0.02 0.00 -0.04 0.93 0.28 2oonA16 LEU 17 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 2oonA16 SER 18 H -0.02 0.38 -0.07 -0.55 8.46 8.21 2oonA16 SER 18 HA 0.03 -0.02 0.46 -0.75 4.49 4.21 2oonA16 SER 18 HB2 -0.01 0.13 0.27 -0.04 3.95 4.29 2oonA16 SER 18 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2oonA16 ARG 19 H 0.05 0.56 -0.26 -0.55 8.46 8.26 2oonA16 ARG 19 HA 0.03 0.03 0.48 -0.75 4.34 4.13 2oonA16 ARG 19 HB2 0.03 -0.03 0.01 -0.04 1.90 1.87 2oonA16 ARG 19 HB3 0.06 0.14 0.10 -0.04 1.80 2.06 2oonA16 ARG 19 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 2oonA16 ARG 19 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.61 2oonA16 ARG 19 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 2oonA16 ARG 19 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2oonA16 TYR 20 H 0.21 0.40 -0.19 -0.55 8.29 8.16 2oonA16 TYR 20 HA 0.06 0.09 0.57 -0.75 4.56 4.53 2oonA16 TYR 20 HB2 0.06 0.22 0.18 -0.04 3.06 3.47 2oonA16 TYR 20 HB3 0.15 -0.01 0.13 -0.04 2.98 3.20 2oonA16 TYR 20 HD2 0.04 -0.03 -0.04 -0.04 7.15 7.08 2oonA16 TYR 20 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 2oonA16 TYR 21 H 0.38 0.80 0.24 -0.55 8.29 9.16 2oonA16 TYR 21 HA 0.10 0.03 0.50 -0.75 4.56 4.43 2oonA16 TYR 21 HB2 0.05 0.14 0.14 -0.04 3.06 3.35 2oonA16 TYR 21 HB3 0.04 -0.01 0.02 -0.04 2.98 2.99 2oonA16 TYR 21 HD2 0.03 -0.00 0.02 -0.04 7.15 7.16 2oonA16 TYR 21 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.80 2oonA16 ALA 22 H 0.16 0.34 -0.41 -0.55 8.40 7.94 2oonA16 ALA 22 HA 0.07 0.00 0.45 -0.75 4.34 4.11 2oonA16 ALA 22 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 2oonA16 SER 23 H 0.10 0.55 -0.56 -0.55 8.46 8.00 2oonA16 SER 23 HA 0.06 0.09 0.73 -0.75 4.49 4.62 2oonA16 SER 23 HB2 -0.06 0.11 0.19 -0.04 3.95 4.15 2oonA16 SER 23 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 2oonA16 LEU 24 H 0.08 0.36 -0.01 -0.55 8.37 8.26 2oonA16 LEU 24 HA 0.15 0.09 0.47 -0.75 4.35 4.30 2oonA16 LEU 24 HB2 -0.03 0.09 0.18 -0.04 1.64 1.84 2oonA16 LEU 24 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 2oonA16 LEU 24 HG 0.03 0.08 0.17 -0.04 1.64 1.88 2oonA16 LEU 24 HD13 -0.30 -0.01 0.06 -0.04 0.93 0.64 2oonA16 LEU 24 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 2oonA16 ARG 25 H 0.07 0.28 -0.08 -0.55 8.46 8.17 2oonA16 ARG 25 HA 0.06 0.06 0.42 -0.75 4.34 4.12 2oonA16 ARG 25 HB2 0.05 0.02 0.10 -0.04 1.90 2.03 2oonA16 ARG 25 HB3 0.06 0.10 -0.01 -0.04 1.80 1.91 2oonA16 ARG 25 HG2 0.04 -0.02 0.08 -0.04 1.67 1.74 2oonA16 ARG 25 HG3 0.04 -0.00 0.02 -0.04 1.67 1.69 2oonA16 ARG 25 HD2 0.05 0.05 -0.12 -0.04 3.22 3.16 2oonA16 ARG 25 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.19 2oonA16 HIS 26 H 0.17 0.12 -0.78 -0.55 8.41 7.38 2oonA16 HIS 26 HA 0.01 0.09 0.65 -0.75 4.63 4.62 2oonA16 HIS 26 HB2 0.02 0.09 0.10 -0.04 3.26 3.44 2oonA16 HIS 26 HB3 0.02 0.10 0.13 -0.04 3.20 3.41 2oonA16 HIS 26 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2oonA16 HIS 26 HE1 -0.06 -0.02 -0.01 -0.04 7.75 7.61 2oonA16 TYR 27 H 0.23 0.68 0.16 -0.55 8.29 8.80 2oonA16 TYR 27 HA -0.05 0.03 0.42 -0.75 4.56 4.21 2oonA16 TYR 27 HB2 0.00 0.00 0.14 -0.04 3.06 3.17 2oonA16 TYR 27 HB3 0.02 0.03 0.24 -0.04 2.98 3.22 2oonA16 TYR 27 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.07 2oonA16 TYR 27 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 2oonA16 LEU 28 H 0.10 0.65 -0.15 -0.55 8.37 8.42 2oonA16 LEU 28 HA -0.25 0.06 0.46 -0.75 4.35 3.87 2oonA16 LEU 28 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 2oonA16 LEU 28 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 2oonA16 LEU 28 HG 0.13 0.00 -0.00 -0.04 1.64 1.73 2oonA16 LEU 28 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 2oonA16 LEU 28 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2oonA16 ASN 29 H -0.04 0.27 -0.37 -0.55 8.53 7.85 2oonA16 ASN 29 HA -0.05 -0.02 0.46 -0.75 4.76 4.39 2oonA16 ASN 29 HB2 0.02 0.23 0.24 -0.04 2.88 3.34 2oonA16 ASN 29 HB3 -0.05 0.01 0.04 -0.04 2.79 2.75 2oonA16 ASN 29 HD21 0.08 0.04 0.05 -0.04 7.03 7.16 2oonA16 ASN 29 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 2oonA16 LEU 30 H -0.19 0.42 -0.33 -0.55 8.37 7.73 2oonA16 LEU 30 HA -0.16 0.00 0.38 -0.75 4.35 3.81 2oonA16 LEU 30 HB2 -0.22 0.08 0.17 -0.04 1.64 1.63 2oonA16 LEU 30 HB3 -0.20 -0.00 0.04 -0.04 1.64 1.44 2oonA16 LEU 30 HG -0.30 -0.02 -0.04 -0.04 1.64 1.24 2oonA16 LEU 30 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.75 2oonA16 LEU 30 HD23 -0.16 -0.01 0.03 -0.04 0.89 0.71 2oonA16 VAL 31 H -0.20 0.30 -0.57 -0.55 8.24 7.23 2oonA16 VAL 31 HA -0.12 0.12 0.78 -0.75 4.13 4.16 2oonA16 VAL 31 HB -0.18 0.12 0.11 -0.04 2.12 2.13 2oonA16 VAL 31 HG13 -0.08 -0.03 0.07 -0.04 0.97 0.89 2oonA16 VAL 31 HG23 -0.28 0.03 -0.06 -0.04 0.95 0.59 2oonA16 THR 32 H -0.09 0.29 -0.16 -0.55 8.28 7.77 2oonA16 THR 32 HA -0.04 0.12 0.63 -0.75 4.39 4.34 2oonA16 THR 32 HB -0.04 0.02 0.18 -0.04 4.32 4.44 2oonA16 THR 32 HG23 -0.02 0.01 0.07 -0.04 1.22 1.25 2oonA16 ARG 33 H -0.02 0.09 0.08 -0.55 8.46 8.05 2oonA16 ARG 33 HA -0.02 0.24 0.78 -0.75 4.34 4.59 2oonA16 ARG 33 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 2oonA16 ARG 33 HB3 -0.01 0.00 0.20 -0.04 1.80 1.95 2oonA16 ARG 33 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2oonA16 ARG 33 HG3 -0.02 0.14 -0.16 -0.04 1.67 1.59 2oonA16 ARG 33 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.13 2oonA16 ARG 33 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2oonA16 GLN 34 H -0.02 0.26 -0.39 -0.55 8.47 7.76 2oonA16 GLN 34 HA 0.01 0.03 0.54 -0.75 4.36 4.19 2oonA16 GLN 34 HB2 0.03 -0.04 0.02 -0.04 2.15 2.11 2oonA16 GLN 34 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 2oonA16 GLN 34 HG2 -0.09 0.06 -0.33 -0.04 2.40 2.01 2oonA16 GLN 34 HG3 -0.04 0.04 -0.15 -0.04 2.39 2.19 2oonA16 GLN 34 HE21 -0.01 0.05 -0.25 -0.04 6.97 6.72 2oonA16 GLN 34 HE22 0.04 -0.07 -0.27 -0.04 7.69 7.36 2oonA16 ARG 35 H 0.05 0.16 0.12 -0.55 8.46 8.24 2oonA16 ARG 35 HA 0.05 0.16 0.82 -0.75 4.34 4.61 2oonA16 ARG 35 HB2 0.03 -0.04 0.10 -0.04 1.90 1.94 2oonA16 ARG 35 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 2oonA16 ARG 35 HG2 0.02 0.08 -0.05 -0.04 1.67 1.67 2oonA16 ARG 35 HG3 0.01 0.07 -0.22 -0.04 1.67 1.50 2oonA16 ARG 35 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 2oonA16 ARG 35 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2oonA16 TYR 36 H 0.11 0.33 0.01 -0.55 8.29 8.18 2oonA16 TYR 36 HA 0.01 0.17 0.49 -0.75 4.56 4.48 2oonA16 TYR 36 HB2 -0.01 0.05 -0.36 -0.04 3.06 2.70 2oonA16 TYR 36 HB3 -0.01 0.04 -0.05 -0.04 2.98 2.91 2oonA16 TYR 36 HD2 0.03 0.02 -0.00 -0.04 7.15 7.16 2oonA16 TYR 36 HE2 0.05 -0.01 0.00 -0.04 6.85 6.85