============================================================================= 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 -12.786 -14.127 -23.114 -99.200 -91.000 TYR 20 0.840 -6.793 11.019 -0.935 -99.200 -91.000 TYR 21 0.840 -1.407 2.178 0.871 -99.200 -91.000 HIS 26 0.900 6.522 11.371 -6.659 -99.200 -91.000 TYR 27 0.840 6.497 12.832 -0.364 -99.200 -91.000 TYR 36 0.840 19.105 6.058 12.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icyA12 TYR 1 H 0.19 0.00 0.03 -0.55 8.29 7.95 1icyA12 TYR 1 HA -0.00 -0.04 0.16 -0.75 4.56 3.92 1icyA12 TYR 1 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.03 1icyA12 TYR 1 HB3 -0.00 0.00 -0.04 -0.04 2.98 2.90 1icyA12 TYR 1 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.08 1icyA12 TYR 1 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1icyA12 PRO 2 HA 0.05 0.08 0.37 -0.51 4.44 4.43 1icyA12 PRO 2 HB2 0.03 0.05 0.09 -0.04 2.28 2.41 1icyA12 PRO 2 HB3 0.06 0.02 0.10 -0.04 2.02 2.15 1icyA12 PRO 2 HG2 0.04 0.08 0.15 -0.04 2.03 2.26 1icyA12 PRO 2 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 1icyA12 PRO 2 HD2 0.09 0.12 0.09 -0.04 3.68 3.94 1icyA12 PRO 2 HD3 0.15 0.06 0.15 -0.04 3.65 3.98 1icyA12 SER 3 H 0.03 0.25 0.07 -0.55 8.46 8.26 1icyA12 SER 3 HA 0.01 0.11 0.52 -0.75 4.49 4.37 1icyA12 SER 3 HB2 0.00 -0.02 0.05 -0.04 3.95 3.95 1icyA12 SER 3 HB3 0.01 0.12 -0.33 -0.04 3.93 3.68 1icyA12 LYS 4 H 0.01 0.19 -0.07 -0.55 8.42 7.99 1icyA12 LYS 4 HA 0.01 0.11 0.53 -0.75 4.32 4.22 1icyA12 LYS 4 HB2 0.01 -0.00 0.15 -0.04 1.87 1.99 1icyA12 LYS 4 HB3 0.02 0.06 -0.04 -0.04 1.79 1.79 1icyA12 LYS 4 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1icyA12 LYS 4 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1icyA12 LYS 4 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1icyA12 LYS 4 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1icyA12 LYS 4 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1icyA12 LYS 4 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1icyA12 PRO 5 HA 0.00 0.13 0.57 -0.51 4.44 4.63 1icyA12 PRO 5 HB2 0.00 0.10 -0.15 -0.04 2.28 2.19 1icyA12 PRO 5 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 1icyA12 PRO 5 HG2 0.00 0.05 -0.09 -0.04 2.03 1.95 1icyA12 PRO 5 HG3 0.00 0.04 -0.03 -0.04 2.03 2.01 1icyA12 PRO 5 HD2 0.01 0.11 -0.02 -0.04 3.68 3.74 1icyA12 PRO 5 HD3 0.01 0.01 -0.20 -0.04 3.65 3.43 1icyA12 ASP 6 H 0.00 -0.01 -0.35 -0.55 8.40 7.50 1icyA12 ASP 6 HA 0.00 -0.04 0.29 -0.75 4.63 4.13 1icyA12 ASP 6 HB2 0.00 0.19 -0.09 -0.04 2.71 2.77 1icyA12 ASP 6 HB3 0.00 0.00 -0.05 -0.04 2.70 2.61 1icyA12 ASN 7 H 0.00 0.11 0.09 -0.55 8.53 8.19 1icyA12 ASN 7 HA 0.00 0.20 0.77 -0.75 4.76 4.98 1icyA12 ASN 7 HB2 0.00 -0.02 0.07 -0.04 2.88 2.90 1icyA12 ASN 7 HB3 0.00 0.15 -0.00 -0.04 2.79 2.90 1icyA12 ASN 7 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 1icyA12 ASN 7 HD22 0.00 -0.04 -0.09 -0.04 7.74 7.58 1icyA12 PRO 8 HA 0.01 0.13 0.64 -0.51 4.44 4.71 1icyA12 PRO 8 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1icyA12 PRO 8 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1icyA12 PRO 8 HG2 0.00 -0.05 0.08 -0.04 2.03 2.02 1icyA12 PRO 8 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1icyA12 PRO 8 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 1icyA12 PRO 8 HD3 0.00 0.32 0.22 -0.04 3.65 4.15 1icyA12 GLY 9 H 0.01 0.10 -0.10 -0.55 8.43 7.89 1icyA12 GLY 9 HA2 0.01 0.16 0.58 -0.51 4.01 4.25 1icyA12 GLY 9 HA3 0.01 -0.13 0.35 -0.51 4.01 3.73 1icyA12 GLU 10 H 0.01 0.02 0.05 -0.55 8.60 8.13 1icyA12 GLU 10 HA 0.01 -0.03 0.29 -0.75 4.29 3.81 1icyA12 GLU 10 HB2 0.00 0.17 -0.10 -0.04 2.09 2.13 1icyA12 GLU 10 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1icyA12 GLU 10 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1icyA12 GLU 10 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 1icyA12 ASP 11 H 0.01 0.05 0.06 -0.55 8.40 7.97 1icyA12 ASP 11 HA 0.01 -0.06 0.36 -0.75 4.63 4.18 1icyA12 ASP 11 HB2 0.00 0.12 -0.39 -0.04 2.71 2.40 1icyA12 ASP 11 HB3 0.00 0.05 0.03 -0.04 2.70 2.75 1icyA12 ALA 12 H 0.01 0.01 0.04 -0.55 8.40 7.91 1icyA12 ALA 12 HA 0.01 0.01 0.33 -0.75 4.34 3.94 1icyA12 ALA 12 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1icyA12 PRO 13 HA 0.02 0.22 0.44 -0.51 4.44 4.60 1icyA12 PRO 13 HB2 0.01 0.02 -0.06 -0.04 2.28 2.22 1icyA12 PRO 13 HB3 0.01 -0.09 -0.00 -0.04 2.02 1.89 1icyA12 PRO 13 HG2 0.01 0.07 -0.05 -0.04 2.03 2.02 1icyA12 PRO 13 HG3 0.01 -0.05 -0.06 -0.04 2.03 1.89 1icyA12 PRO 13 HD2 0.01 0.12 0.09 -0.04 3.68 3.86 1icyA12 PRO 13 HD3 0.01 -0.05 -0.16 -0.04 3.65 3.42 1icyA12 ALA 14 H 0.02 0.12 0.16 -0.55 8.40 8.15 1icyA12 ALA 14 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1icyA12 ALA 14 HB3 0.02 0.04 0.12 -0.04 1.41 1.56 1icyA12 GLU 15 H 0.03 0.16 0.07 -0.55 8.60 8.32 1icyA12 GLU 15 HA 0.07 0.21 0.59 -0.75 4.29 4.40 1icyA12 GLU 15 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1icyA12 GLU 15 HB3 0.03 -0.02 0.15 -0.04 1.99 2.10 1icyA12 GLU 15 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1icyA12 GLU 15 HG3 0.03 -0.07 0.04 -0.04 2.34 2.29 1icyA12 ASP 16 H 0.06 0.12 -0.51 -0.55 8.40 7.52 1icyA12 ASP 16 HA 0.07 0.14 0.52 -0.75 4.63 4.61 1icyA12 ASP 16 HB2 0.10 0.06 0.10 -0.04 2.71 2.92 1icyA12 ASP 16 HB3 0.06 0.01 0.11 -0.04 2.70 2.83 1icyA12 LEU 17 H 0.11 0.23 -0.27 -0.55 8.37 7.89 1icyA12 LEU 17 HA 0.34 0.06 0.24 -0.75 4.35 4.23 1icyA12 LEU 17 HB2 0.07 0.03 0.06 -0.04 1.64 1.75 1icyA12 LEU 17 HB3 0.14 0.10 0.03 -0.04 1.64 1.87 1icyA12 LEU 17 HG 0.14 -0.02 -0.14 -0.04 1.64 1.59 1icyA12 LEU 17 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 1icyA12 LEU 17 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1icyA12 ALA 18 H 0.14 0.39 -0.77 -0.55 8.40 7.62 1icyA12 ALA 18 HA 0.17 0.01 0.35 -0.75 4.34 4.12 1icyA12 ALA 18 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 1icyA12 ARG 19 H 0.11 0.43 -0.47 -0.55 8.46 7.98 1icyA12 ARG 19 HA -0.02 0.10 0.51 -0.75 4.34 4.17 1icyA12 ARG 19 HB2 -0.05 0.12 0.18 -0.04 1.90 2.11 1icyA12 ARG 19 HB3 -0.41 -0.04 0.08 -0.04 1.80 1.38 1icyA12 ARG 19 HG2 -0.24 -0.01 -0.04 -0.04 1.67 1.33 1icyA12 ARG 19 HG3 -0.10 -0.00 0.05 -0.04 1.67 1.58 1icyA12 ARG 19 HD2 -0.08 0.01 0.04 -0.04 3.22 3.16 1icyA12 ARG 19 HD3 -0.10 -0.00 0.01 -0.04 3.22 3.09 1icyA12 TYR 20 H 0.20 0.19 0.03 -0.55 8.29 8.15 1icyA12 TYR 20 HA 0.06 0.06 0.57 -0.75 4.56 4.49 1icyA12 TYR 20 HB2 0.04 0.09 0.12 -0.04 3.06 3.26 1icyA12 TYR 20 HB3 0.03 -0.00 0.10 -0.04 2.98 3.07 1icyA12 TYR 20 HD2 0.04 0.01 0.06 -0.04 7.15 7.21 1icyA12 TYR 20 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1icyA12 TYR 21 H 0.30 0.59 -0.40 -0.55 8.29 8.22 1icyA12 TYR 21 HA 0.09 0.00 0.48 -0.75 4.56 4.37 1icyA12 TYR 21 HB2 0.07 0.06 0.01 -0.04 3.06 3.16 1icyA12 TYR 21 HB3 0.05 0.17 0.05 -0.04 2.98 3.20 1icyA12 TYR 21 HD2 0.05 -0.03 -0.18 -0.04 7.15 6.94 1icyA12 TYR 21 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1icyA12 SER 22 H 0.17 0.51 -0.18 -0.55 8.46 8.41 1icyA12 SER 22 HA 0.14 0.03 0.37 -0.75 4.49 4.28 1icyA12 SER 22 HB2 0.04 0.07 0.19 -0.04 3.95 4.22 1icyA12 SER 22 HB3 0.03 0.07 0.10 -0.04 3.93 4.09 1icyA12 ALA 23 H 0.13 0.26 -0.66 -0.55 8.40 7.58 1icyA12 ALA 23 HA 0.10 0.05 0.44 -0.75 4.34 4.17 1icyA12 ALA 23 HB3 0.13 0.03 0.13 -0.04 1.41 1.67 1icyA12 LEU 24 H 0.13 0.40 -0.03 -0.55 8.37 8.33 1icyA12 LEU 24 HA 0.22 -0.00 0.36 -0.75 4.35 4.17 1icyA12 LEU 24 HB2 0.02 0.18 0.12 -0.04 1.64 1.92 1icyA12 LEU 24 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 1icyA12 LEU 24 HG 0.06 -0.02 0.09 -0.04 1.64 1.73 1icyA12 LEU 24 HD13 -0.18 0.00 -0.00 -0.04 0.93 0.71 1icyA12 LEU 24 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1icyA12 ARG 25 H 0.16 0.23 -0.91 -0.55 8.46 7.39 1icyA12 ARG 25 HA 0.12 0.02 0.41 -0.75 4.34 4.14 1icyA12 ARG 25 HB2 0.14 -0.01 0.13 -0.04 1.90 2.12 1icyA12 ARG 25 HB3 0.10 0.08 0.04 -0.04 1.80 1.98 1icyA12 ARG 25 HG2 0.11 -0.03 0.01 -0.04 1.67 1.71 1icyA12 ARG 25 HG3 0.08 -0.03 0.00 -0.04 1.67 1.68 1icyA12 ARG 25 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.17 1icyA12 ARG 25 HD3 0.08 0.03 -0.19 -0.04 3.22 3.10 1icyA12 HIS 26 H 0.17 0.44 -0.05 -0.55 8.41 8.43 1icyA12 HIS 26 HA -0.01 0.04 0.36 -0.75 4.63 4.26 1icyA12 HIS 26 HB2 -0.04 -0.01 0.15 -0.04 3.26 3.33 1icyA12 HIS 26 HB3 -0.12 0.09 0.18 -0.04 3.20 3.31 1icyA12 HIS 26 HD2 -0.05 0.02 0.05 -0.04 6.97 6.94 1icyA12 HIS 26 HE1 -0.13 -0.03 -0.03 -0.04 7.75 7.52 1icyA12 TYR 27 H 0.14 0.31 -0.27 -0.55 8.29 7.92 1icyA12 TYR 27 HA -0.14 0.06 0.33 -0.75 4.56 4.06 1icyA12 TYR 27 HB2 0.00 0.07 0.12 -0.04 3.06 3.22 1icyA12 TYR 27 HB3 -0.02 0.01 -0.07 -0.04 2.98 2.85 1icyA12 TYR 27 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.07 1icyA12 TYR 27 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1icyA12 ILE 28 H 0.14 0.55 -0.14 -0.55 8.25 8.25 1icyA12 ILE 28 HA 0.06 0.02 0.40 -0.75 4.18 3.91 1icyA12 ILE 28 HB 0.09 0.09 0.14 -0.04 1.89 2.16 1icyA12 ILE 28 HG12 0.05 -0.06 0.01 -0.04 1.49 1.45 1icyA12 ILE 28 HG13 0.08 0.00 0.06 -0.04 1.21 1.31 1icyA12 ILE 28 HG23 0.05 -0.03 0.04 -0.04 0.93 0.95 1icyA12 ILE 28 HD13 0.07 -0.06 -0.11 -0.04 0.88 0.74 1icyA12 ASN 29 H 0.04 0.25 -0.89 -0.55 8.53 7.38 1icyA12 ASN 29 HA 0.03 0.05 0.76 -0.75 4.76 4.85 1icyA12 ASN 29 HB2 0.07 0.13 0.13 -0.04 2.88 3.16 1icyA12 ASN 29 HB3 0.05 -0.10 0.20 -0.04 2.79 2.91 1icyA12 ASN 29 HD21 0.06 -0.03 0.01 -0.04 7.03 7.03 1icyA12 ASN 29 HD22 0.04 -0.06 -0.01 -0.04 7.74 7.67 1icyA12 LEU 30 H 0.01 0.39 -0.42 -0.55 8.37 7.79 1icyA12 LEU 30 HA -0.02 0.03 0.57 -0.75 4.35 4.18 1icyA12 LEU 30 HB2 -0.13 0.10 -0.11 -0.04 1.64 1.45 1icyA12 LEU 30 HB3 -0.17 0.06 0.04 -0.04 1.64 1.53 1icyA12 LEU 30 HG -0.04 -0.04 0.18 -0.04 1.64 1.71 1icyA12 LEU 30 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.82 1icyA12 LEU 30 HD23 -0.07 -0.02 0.06 -0.04 0.89 0.83 1icyA12 ALA 31 H 0.02 0.30 0.02 -0.55 8.40 8.19 1icyA12 ALA 31 HA 0.02 0.04 0.41 -0.75 4.34 4.05 1icyA12 ALA 31 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 1icyA12 PRO 32 HA 0.02 0.07 0.55 -0.51 4.44 4.57 1icyA12 PRO 32 HB2 0.03 -0.07 -0.10 -0.04 2.28 2.09 1icyA12 PRO 32 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1icyA12 PRO 32 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1icyA12 PRO 32 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1icyA12 PRO 32 HD2 0.03 0.13 0.21 -0.04 3.68 4.01 1icyA12 PRO 32 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1icyA12 ARG 33 H 0.02 0.17 0.23 -0.55 8.46 8.34 1icyA12 ARG 33 HA 0.03 0.17 0.55 -0.75 4.34 4.33 1icyA12 ARG 33 HB2 0.03 0.06 0.19 -0.04 1.90 2.14 1icyA12 ARG 33 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 1icyA12 ARG 33 HG2 0.03 0.04 0.09 -0.04 1.67 1.79 1icyA12 ARG 33 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1icyA12 ARG 33 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1icyA12 ARG 33 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1icyA12 GLN 34 H 0.02 0.05 -0.23 -0.55 8.47 7.76 1icyA12 GLN 34 HA 0.04 0.20 0.77 -0.75 4.36 4.62 1icyA12 GLN 34 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 1icyA12 GLN 34 HB3 0.01 -0.01 0.15 -0.04 2.02 2.14 1icyA12 GLN 34 HG2 0.02 -0.04 -0.40 -0.04 2.40 1.94 1icyA12 GLN 34 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1icyA12 GLN 34 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 1icyA12 GLN 34 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 1icyA12 ARG 35 H 0.05 0.35 -0.35 -0.55 8.46 7.96 1icyA12 ARG 35 HA 0.03 0.08 0.47 -0.75 4.34 4.17 1icyA12 ARG 35 HB2 0.06 0.12 0.07 -0.04 1.90 2.11 1icyA12 ARG 35 HB3 0.12 0.03 -0.07 -0.04 1.80 1.84 1icyA12 ARG 35 HG2 0.12 -0.00 0.13 -0.04 1.67 1.87 1icyA12 ARG 35 HG3 0.05 -0.03 0.09 -0.04 1.67 1.74 1icyA12 ARG 35 HD2 0.05 -0.00 0.05 -0.04 3.22 3.27 1icyA12 ARG 35 HD3 0.06 0.04 0.02 -0.04 3.22 3.30 1icyA12 TYR 36 H 0.10 0.02 -0.67 -0.55 8.29 7.19 1icyA12 TYR 36 HA -0.00 0.15 0.27 -0.75 4.56 4.22 1icyA12 TYR 36 HB2 -0.00 -0.04 -0.45 -0.04 3.06 2.53 1icyA12 TYR 36 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.90 1icyA12 TYR 36 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.10 1icyA12 TYR 36 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.80