============================================================================= 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 13.477 -6.834 -14.764 -99.200 -91.000 TYR 20 0.840 6.904 0.866 -0.887 -99.200 -91.000 TYR 21 0.840 3.922 0.958 4.056 -99.200 -91.000 HIS 26 0.900 -1.385 -6.254 -6.910 -99.200 -91.000 TYR 27 0.840 7.751 -8.592 -7.614 -99.200 -91.000 TYR 36 0.840 3.108 -24.631 5.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA18 TYR 1 HA -0.01 -0.01 0.21 -0.75 4.56 3.99 2rlkA18 TYR 1 HB2 -0.02 -0.09 0.06 -0.04 3.06 2.96 2rlkA18 TYR 1 HB3 -0.01 -0.00 0.07 -0.04 2.98 3.00 2rlkA18 TYR 1 HD2 -0.01 -0.07 -0.07 -0.04 7.15 6.95 2rlkA18 TYR 1 HE2 0.02 0.02 -0.01 -0.04 6.85 6.83 2rlkA18 PRO 2 HA -0.00 0.15 0.36 -0.51 4.44 4.44 2rlkA18 PRO 2 HB2 -0.01 0.07 0.01 -0.04 2.28 2.30 2rlkA18 PRO 2 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2rlkA18 PRO 2 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2rlkA18 PRO 2 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2rlkA18 PRO 2 HD2 0.13 0.08 0.18 -0.04 3.68 4.03 2rlkA18 PRO 2 HD3 0.07 0.14 0.16 -0.04 3.65 3.98 2rlkA18 ALA 3 H 0.19 0.07 -0.28 -0.55 8.40 7.83 2rlkA18 ALA 3 HA 0.12 -0.03 0.18 -0.75 4.34 3.86 2rlkA18 ALA 3 HB3 0.13 0.07 -0.13 -0.04 1.41 1.44 2rlkA18 LYS 4 H -0.11 0.11 -0.30 -0.55 8.42 7.58 2rlkA18 LYS 4 HA -0.30 0.11 0.58 -0.75 4.32 3.96 2rlkA18 LYS 4 HB2 -0.50 0.12 -0.22 -0.04 1.87 1.22 2rlkA18 LYS 4 HB3 -0.14 -0.02 -0.20 -0.04 1.79 1.39 2rlkA18 LYS 4 HG2 -0.00 0.22 -0.22 -0.04 1.46 1.41 2rlkA18 LYS 4 HG3 -0.08 -0.03 0.04 -0.04 1.46 1.36 2rlkA18 LYS 4 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 2rlkA18 LYS 4 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 2rlkA18 LYS 4 HE2 0.09 0.16 -0.09 -0.04 2.99 3.11 2rlkA18 LYS 4 HE3 0.11 -0.05 -0.03 -0.04 2.99 2.98 2rlkA18 PRO 5 HA 0.01 0.00 0.48 -0.51 4.44 4.43 2rlkA18 PRO 5 HB2 0.17 0.10 -0.05 -0.04 2.28 2.46 2rlkA18 PRO 5 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 2rlkA18 PRO 5 HG2 0.13 0.03 0.03 -0.04 2.03 2.18 2rlkA18 PRO 5 HG3 0.04 0.02 0.02 -0.04 2.03 2.07 2rlkA18 PRO 5 HD2 -0.05 0.14 0.17 -0.04 3.68 3.91 2rlkA18 PRO 5 HD3 -0.03 0.12 0.09 -0.04 3.65 3.78 2rlkA18 GLU 6 H 0.00 0.05 0.14 -0.55 8.60 8.25 2rlkA18 GLU 6 HA 0.01 0.12 0.44 -0.75 4.29 4.10 2rlkA18 GLU 6 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.06 2rlkA18 GLU 6 HB3 -0.06 0.09 -0.03 -0.04 1.99 1.96 2rlkA18 GLU 6 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2rlkA18 GLU 6 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.30 2rlkA18 ALA 7 H -0.06 0.07 0.13 -0.55 8.40 7.99 2rlkA18 ALA 7 HA -0.97 0.09 0.47 -0.75 4.34 3.18 2rlkA18 ALA 7 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 2rlkA18 PRO 8 HA -0.25 0.14 0.25 -0.51 4.44 4.07 2rlkA18 PRO 8 HB2 -0.19 -0.10 0.04 -0.04 2.28 1.99 2rlkA18 PRO 8 HB3 -0.32 0.07 0.06 -0.04 2.02 1.80 2rlkA18 PRO 8 HG2 -0.33 0.03 -0.04 -0.04 2.03 1.65 2rlkA18 PRO 8 HG3 -0.40 0.01 0.05 -0.04 2.03 1.66 2rlkA18 PRO 8 HD2 -1.27 0.08 0.19 -0.04 3.68 2.64 2rlkA18 PRO 8 HD3 -1.63 0.16 0.17 -0.04 3.65 2.31 2rlkA18 GLY 9 H -0.12 -0.09 0.19 -0.55 8.43 7.86 2rlkA18 GLY 9 HA2 -0.06 0.01 0.36 -0.51 4.01 3.80 2rlkA18 GLY 9 HA3 -0.07 0.23 0.49 -0.51 4.01 4.15 2rlkA18 GLU 10 H -0.06 -0.06 0.13 -0.55 8.60 8.05 2rlkA18 GLU 10 HA -0.03 0.25 0.77 -0.75 4.29 4.52 2rlkA18 GLU 10 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.08 2rlkA18 GLU 10 HB3 -0.03 0.06 0.18 -0.04 1.99 2.16 2rlkA18 GLU 10 HG2 -0.04 0.09 -0.04 -0.04 2.34 2.31 2rlkA18 GLU 10 HG3 -0.05 -0.03 -0.18 -0.04 2.34 2.04 2rlkA18 ASP 11 H -0.03 0.21 -0.24 -0.55 8.40 7.80 2rlkA18 ASP 11 HA -0.02 0.06 0.25 -0.75 4.63 4.18 2rlkA18 ASP 11 HB2 -0.01 0.14 0.02 -0.04 2.71 2.82 2rlkA18 ASP 11 HB3 -0.01 0.00 0.12 -0.04 2.70 2.76 2rlkA18 ALA 12 H -0.03 -0.12 -0.22 -0.55 8.40 7.48 2rlkA18 ALA 12 HA -0.02 0.10 0.47 -0.75 4.34 4.13 2rlkA18 ALA 12 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.34 2rlkA18 SER 13 H -0.00 0.10 0.17 -0.55 8.46 8.18 2rlkA18 SER 13 HA 0.01 0.21 0.62 -0.75 4.49 4.57 2rlkA18 SER 13 HB2 0.01 -0.07 0.11 -0.04 3.95 3.95 2rlkA18 SER 13 HB3 0.00 0.11 0.16 -0.04 3.93 4.16 2rlkA18 PRO 14 HA 0.04 0.17 0.03 -0.51 4.44 4.16 2rlkA18 PRO 14 HB2 0.03 0.06 -0.02 -0.04 2.28 2.32 2rlkA18 PRO 14 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 2rlkA18 PRO 14 HG2 0.02 -0.05 0.15 -0.04 2.03 2.10 2rlkA18 PRO 14 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 2rlkA18 PRO 14 HD2 0.01 0.12 0.27 -0.04 3.68 4.05 2rlkA18 PRO 14 HD3 0.02 0.25 0.15 -0.04 3.65 4.03 2rlkA18 GLU 15 H 0.02 0.17 -0.03 -0.55 8.60 8.21 2rlkA18 GLU 15 HA 0.04 0.12 0.52 -0.75 4.29 4.22 2rlkA18 GLU 15 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 2rlkA18 GLU 15 HB3 0.02 -0.01 0.04 -0.04 1.99 1.99 2rlkA18 GLU 15 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 2rlkA18 GLU 15 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.28 2rlkA18 GLU 16 H 0.02 0.12 -0.43 -0.55 8.60 7.78 2rlkA18 GLU 16 HA 0.03 0.07 0.36 -0.75 4.29 3.99 2rlkA18 GLU 16 HB2 0.01 0.22 0.08 -0.04 2.09 2.35 2rlkA18 GLU 16 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2rlkA18 GLU 16 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 2rlkA18 GLU 16 HG3 0.00 -0.03 0.06 -0.04 2.34 2.32 2rlkA18 LEU 17 H 0.04 0.31 -0.25 -0.55 8.37 7.92 2rlkA18 LEU 17 HA -0.01 0.02 0.38 -0.75 4.35 3.99 2rlkA18 LEU 17 HB2 0.07 0.09 0.15 -0.04 1.64 1.90 2rlkA18 LEU 17 HB3 0.18 0.03 0.03 -0.04 1.64 1.84 2rlkA18 LEU 17 HG 0.04 0.02 -0.05 -0.04 1.64 1.61 2rlkA18 LEU 17 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 2rlkA18 LEU 17 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2rlkA18 SER 18 H 0.13 0.36 -0.21 -0.55 8.46 8.19 2rlkA18 SER 18 HA 0.30 0.01 0.39 -0.75 4.49 4.44 2rlkA18 SER 18 HB2 0.10 0.02 0.15 -0.04 3.95 4.18 2rlkA18 SER 18 HB3 0.07 0.12 0.11 -0.04 3.93 4.19 2rlkA18 ARG 19 H 0.08 0.33 -0.23 -0.55 8.46 8.08 2rlkA18 ARG 19 HA 0.03 0.01 0.43 -0.75 4.34 4.06 2rlkA18 ARG 19 HB2 0.04 0.02 0.16 -0.04 1.90 2.08 2rlkA18 ARG 19 HB3 0.05 0.06 0.11 -0.04 1.80 1.98 2rlkA18 ARG 19 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 2rlkA18 ARG 19 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 2rlkA18 ARG 19 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 2rlkA18 ARG 19 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 2rlkA18 TYR 20 H 0.12 0.53 -0.06 -0.55 8.29 8.33 2rlkA18 TYR 20 HA -0.03 0.01 0.43 -0.75 4.56 4.21 2rlkA18 TYR 20 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.99 2rlkA18 TYR 20 HB3 -0.18 0.11 0.19 -0.04 2.98 3.06 2rlkA18 TYR 20 HD2 -0.40 0.01 -0.04 -0.04 7.15 6.67 2rlkA18 TYR 20 HE2 -0.20 0.13 -0.16 -0.04 6.85 6.57 2rlkA18 TYR 21 H 0.08 0.55 -0.07 -0.55 8.29 8.30 2rlkA18 TYR 21 HA -0.26 -0.01 0.34 -0.75 4.56 3.89 2rlkA18 TYR 21 HB2 0.03 0.11 0.21 -0.04 3.06 3.36 2rlkA18 TYR 21 HB3 -0.01 -0.02 0.00 -0.04 2.98 2.91 2rlkA18 TYR 21 HD2 0.06 -0.03 -0.13 -0.04 7.15 7.01 2rlkA18 TYR 21 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.84 2rlkA18 ALA 22 H 0.07 0.55 -0.04 -0.55 8.40 8.44 2rlkA18 ALA 22 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 2rlkA18 ALA 22 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 2rlkA18 SER 23 H -0.08 0.44 -0.22 -0.55 8.46 8.05 2rlkA18 SER 23 HA 0.02 -0.03 0.39 -0.75 4.49 4.12 2rlkA18 SER 23 HB2 -0.04 0.13 0.18 -0.04 3.95 4.17 2rlkA18 SER 23 HB3 -0.12 0.09 0.14 -0.04 3.93 4.00 2rlkA18 LEU 24 H -0.31 0.62 -0.03 -0.55 8.37 8.10 2rlkA18 LEU 24 HA -0.08 0.03 0.43 -0.75 4.35 3.99 2rlkA18 LEU 24 HB2 -0.63 0.02 0.09 -0.04 1.64 1.08 2rlkA18 LEU 24 HB3 -0.21 0.13 0.21 -0.04 1.64 1.73 2rlkA18 LEU 24 HG 0.02 -0.01 -0.15 -0.04 1.64 1.45 2rlkA18 LEU 24 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2rlkA18 LEU 24 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 2rlkA18 ARG 25 H -0.00 0.44 -0.01 -0.55 8.46 8.33 2rlkA18 ARG 25 HA 0.05 0.00 0.42 -0.75 4.34 4.05 2rlkA18 ARG 25 HB2 0.04 0.04 0.16 -0.04 1.90 2.10 2rlkA18 ARG 25 HB3 0.05 0.07 0.09 -0.04 1.80 1.97 2rlkA18 ARG 25 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 2rlkA18 ARG 25 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2rlkA18 ARG 25 HD2 0.04 0.03 -0.08 -0.04 3.22 3.17 2rlkA18 ARG 25 HD3 0.03 -0.07 0.01 -0.04 3.22 3.16 2rlkA18 HIS 26 H 0.13 0.45 -0.28 -0.55 8.41 8.16 2rlkA18 HIS 26 HA 0.00 -0.04 0.38 -0.75 4.63 4.22 2rlkA18 HIS 26 HB2 0.01 0.16 0.15 -0.04 3.26 3.54 2rlkA18 HIS 26 HB3 0.03 0.11 0.17 -0.04 3.20 3.46 2rlkA18 HIS 26 HD2 0.03 0.00 -0.02 -0.04 6.97 6.93 2rlkA18 HIS 26 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 2rlkA18 TYR 27 H 0.20 0.59 0.01 -0.55 8.29 8.53 2rlkA18 TYR 27 HA -0.05 -0.00 0.53 -0.75 4.56 4.28 2rlkA18 TYR 27 HB2 0.01 -0.04 0.19 -0.04 3.06 3.18 2rlkA18 TYR 27 HB3 0.01 0.11 0.24 -0.04 2.98 3.29 2rlkA18 TYR 27 HD2 0.01 -0.07 -0.02 -0.04 7.15 7.03 2rlkA18 TYR 27 HE2 0.03 -0.08 -0.01 -0.04 6.85 6.76 2rlkA18 LEU 28 H 0.12 0.48 -0.09 -0.55 8.37 8.34 2rlkA18 LEU 28 HA -0.09 0.02 0.36 -0.75 4.35 3.89 2rlkA18 LEU 28 HB2 0.09 0.02 0.09 -0.04 1.64 1.79 2rlkA18 LEU 28 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 2rlkA18 LEU 28 HG -0.01 -0.04 -0.15 -0.04 1.64 1.41 2rlkA18 LEU 28 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2rlkA18 LEU 28 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2rlkA18 ASN 29 H -0.04 0.70 -0.13 -0.55 8.53 8.52 2rlkA18 ASN 29 HA -0.04 -0.08 0.40 -0.75 4.76 4.29 2rlkA18 ASN 29 HB2 -0.09 0.24 0.17 -0.04 2.88 3.16 2rlkA18 ASN 29 HB3 -0.05 -0.08 0.06 -0.04 2.79 2.68 2rlkA18 ASN 29 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.97 2rlkA18 ASN 29 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.66 2rlkA18 LEU 30 H -0.22 0.47 -0.31 -0.55 8.37 7.77 2rlkA18 LEU 30 HA -0.13 -0.02 0.42 -0.75 4.35 3.86 2rlkA18 LEU 30 HB2 -0.24 -0.01 0.18 -0.04 1.64 1.53 2rlkA18 LEU 30 HB3 -0.40 0.22 0.15 -0.04 1.64 1.57 2rlkA18 LEU 30 HG -0.15 -0.01 0.00 -0.04 1.64 1.44 2rlkA18 LEU 30 HD13 -0.09 -0.02 0.10 -0.04 0.93 0.88 2rlkA18 LEU 30 HD23 -0.12 -0.01 0.04 -0.04 0.89 0.76 2rlkA18 VAL 31 H -0.17 0.51 -0.36 -0.55 8.24 7.67 2rlkA18 VAL 31 HA -0.07 0.11 0.73 -0.75 4.13 4.15 2rlkA18 VAL 31 HB -0.15 0.00 -0.15 -0.04 2.12 1.78 2rlkA18 VAL 31 HG13 -0.12 0.03 0.01 -0.04 0.97 0.85 2rlkA18 VAL 31 HG23 -0.04 -0.02 0.08 -0.04 0.95 0.92 2rlkA18 THR 32 H -0.07 0.36 -0.04 -0.55 8.28 7.98 2rlkA18 THR 32 HA -0.02 0.08 0.57 -0.75 4.39 4.27 2rlkA18 THR 32 HB -0.03 0.11 -0.12 -0.04 4.32 4.23 2rlkA18 THR 32 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 2rlkA18 ARG 33 H -0.03 0.18 -0.19 -0.55 8.46 7.87 2rlkA18 ARG 33 HA 0.00 0.05 0.39 -0.75 4.34 4.03 2rlkA18 ARG 33 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 2rlkA18 ARG 33 HB3 -0.01 0.00 0.09 -0.04 1.80 1.84 2rlkA18 ARG 33 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.61 2rlkA18 ARG 33 HG3 -0.03 0.08 0.07 -0.04 1.67 1.75 2rlkA18 ARG 33 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 2rlkA18 ARG 33 HD3 -0.03 0.05 0.03 -0.04 3.22 3.23 2rlkA18 GLN 34 H 0.02 0.53 0.28 -0.55 8.47 8.76 2rlkA18 GLN 34 HA 0.02 0.10 0.48 -0.75 4.36 4.21 2rlkA18 GLN 34 HB2 0.08 -0.02 0.06 -0.04 2.15 2.22 2rlkA18 GLN 34 HB3 0.05 -0.15 0.08 -0.04 2.02 1.97 2rlkA18 GLN 34 HG2 0.01 0.07 -0.09 -0.04 2.40 2.35 2rlkA18 GLN 34 HG3 0.02 0.19 0.06 -0.04 2.39 2.61 2rlkA18 GLN 34 HE21 -0.00 0.08 0.01 -0.04 6.97 7.01 2rlkA18 GLN 34 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 2rlkA18 ARG 35 H 0.04 0.14 0.14 -0.55 8.46 8.23 2rlkA18 ARG 35 HA 0.02 0.13 0.34 -0.75 4.34 4.07 2rlkA18 ARG 35 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 2rlkA18 ARG 35 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 2rlkA18 ARG 35 HG2 0.02 -0.01 0.10 -0.04 1.67 1.74 2rlkA18 ARG 35 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 2rlkA18 ARG 35 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 2rlkA18 ARG 35 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 2rlkA18 TYR 36 H 0.16 0.01 -0.35 -0.55 8.29 7.55 2rlkA18 TYR 36 HA -0.00 0.09 0.29 -0.75 4.56 4.18 2rlkA18 TYR 36 HB2 -0.00 -0.02 0.03 -0.04 3.06 3.02 2rlkA18 TYR 36 HB3 -0.00 0.03 -0.01 -0.04 2.98 2.96 2rlkA18 TYR 36 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 2rlkA18 TYR 36 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81