============================================================================= 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 13.914 -9.333 -12.990 -99.200 -91.000 TYR 20 0.840 7.579 1.187 -0.708 -99.200 -91.000 TYR 21 0.840 4.253 1.098 4.331 -99.200 -91.000 HIS 26 0.900 -1.278 -4.491 -4.624 -99.200 -91.000 TYR 27 0.840 8.061 -9.064 -5.948 -99.200 -91.000 TYR 36 0.840 -4.553 -26.441 3.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA9 TYR 1 HA -0.00 -0.02 0.20 -0.75 4.56 3.98 2rlkA9 TYR 1 HB2 -0.00 -0.10 0.06 -0.04 3.06 2.98 2rlkA9 TYR 1 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 2rlkA9 TYR 1 HD2 0.02 -0.02 -0.16 -0.04 7.15 6.95 2rlkA9 TYR 1 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 2rlkA9 PRO 2 HA 0.03 0.17 0.38 -0.51 4.44 4.50 2rlkA9 PRO 2 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 2rlkA9 PRO 2 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2rlkA9 PRO 2 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2rlkA9 PRO 2 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2rlkA9 PRO 2 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 2rlkA9 PRO 2 HD3 0.08 0.14 0.16 -0.04 3.65 3.99 2rlkA9 ALA 3 H 0.10 0.09 -0.14 -0.55 8.40 7.89 2rlkA9 ALA 3 HA -0.06 -0.03 0.21 -0.75 4.34 3.71 2rlkA9 ALA 3 HB3 0.28 0.05 -0.12 -0.04 1.41 1.58 2rlkA9 LYS 4 H -0.14 0.06 -0.37 -0.55 8.42 7.41 2rlkA9 LYS 4 HA -0.19 0.14 0.71 -0.75 4.32 4.23 2rlkA9 LYS 4 HB2 -0.34 0.02 -0.17 -0.04 1.87 1.34 2rlkA9 LYS 4 HB3 -0.20 0.09 -0.08 -0.04 1.79 1.56 2rlkA9 LYS 4 HG2 -0.39 0.00 0.09 -0.04 1.46 1.12 2rlkA9 LYS 4 HG3 -1.63 0.09 -0.21 -0.04 1.46 -0.33 2rlkA9 LYS 4 HD2 -0.20 -0.02 0.01 -0.04 1.69 1.44 2rlkA9 LYS 4 HD3 -0.05 0.02 0.09 -0.04 1.68 1.70 2rlkA9 LYS 4 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2rlkA9 LYS 4 HE3 -0.41 0.07 -0.03 -0.04 2.99 2.59 2rlkA9 PRO 5 HA 0.01 0.00 0.45 -0.51 4.44 4.39 2rlkA9 PRO 5 HB2 0.16 0.12 -0.03 -0.04 2.28 2.49 2rlkA9 PRO 5 HB3 0.03 -0.02 0.07 -0.04 2.02 2.07 2rlkA9 PRO 5 HG2 -0.10 0.04 0.02 -0.04 2.03 1.95 2rlkA9 PRO 5 HG3 -0.06 0.02 0.03 -0.04 2.03 1.98 2rlkA9 PRO 5 HD2 -0.14 0.13 0.15 -0.04 3.68 3.78 2rlkA9 PRO 5 HD3 -0.06 0.13 0.13 -0.04 3.65 3.81 2rlkA9 GLU 6 H 0.03 0.04 0.14 -0.55 8.60 8.26 2rlkA9 GLU 6 HA 0.04 0.13 0.57 -0.75 4.29 4.27 2rlkA9 GLU 6 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 2rlkA9 GLU 6 HB3 -0.03 0.07 0.02 -0.04 1.99 2.02 2rlkA9 GLU 6 HG2 -0.00 0.01 0.06 -0.04 2.34 2.36 2rlkA9 GLU 6 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 2rlkA9 ALA 7 H -0.02 0.05 0.12 -0.55 8.40 8.00 2rlkA9 ALA 7 HA -0.76 0.10 0.44 -0.75 4.34 3.36 2rlkA9 ALA 7 HB3 -0.12 0.01 0.07 -0.04 1.41 1.32 2rlkA9 PRO 8 HA -0.26 0.12 0.20 -0.51 4.44 3.99 2rlkA9 PRO 8 HB2 -0.22 0.03 -0.03 -0.04 2.28 2.02 2rlkA9 PRO 8 HB3 -0.36 0.03 0.02 -0.04 2.02 1.67 2rlkA9 PRO 8 HG2 -0.36 0.05 -0.10 -0.04 2.03 1.58 2rlkA9 PRO 8 HG3 -0.53 0.01 0.00 -0.04 2.03 1.47 2rlkA9 PRO 8 HD2 -0.94 0.06 0.15 -0.04 3.68 2.92 2rlkA9 PRO 8 HD3 -1.99 0.15 0.14 -0.04 3.65 1.91 2rlkA9 GLY 9 H -0.12 0.07 0.13 -0.55 8.43 7.96 2rlkA9 GLY 9 HA2 -0.08 0.10 0.47 -0.51 4.01 3.99 2rlkA9 GLY 9 HA3 -0.07 -0.00 0.29 -0.51 4.01 3.71 2rlkA9 GLU 10 H -0.06 0.18 0.18 -0.55 8.60 8.35 2rlkA9 GLU 10 HA -0.05 0.14 0.48 -0.75 4.29 4.10 2rlkA9 GLU 10 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 2rlkA9 GLU 10 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.00 2rlkA9 GLU 10 HG2 -0.02 0.00 -0.09 -0.04 2.34 2.19 2rlkA9 GLU 10 HG3 -0.02 0.02 0.11 -0.04 2.34 2.41 2rlkA9 ASP 11 H -0.04 -0.00 -0.31 -0.55 8.40 7.50 2rlkA9 ASP 11 HA -0.02 0.22 0.68 -0.75 4.63 4.76 2rlkA9 ASP 11 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.61 2rlkA9 ASP 11 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 2rlkA9 ALA 12 H -0.05 0.48 -0.53 -0.55 8.40 7.76 2rlkA9 ALA 12 HA -0.03 0.04 0.69 -0.75 4.34 4.29 2rlkA9 ALA 12 HB3 -0.07 -0.05 0.09 -0.04 1.41 1.34 2rlkA9 SER 13 H -0.02 0.07 0.15 -0.55 8.46 8.12 2rlkA9 SER 13 HA -0.00 0.22 0.61 -0.75 4.49 4.56 2rlkA9 SER 13 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 2rlkA9 SER 13 HB3 -0.00 0.10 0.13 -0.04 3.93 4.11 2rlkA9 PRO 14 HA 0.02 0.18 0.01 -0.51 4.44 4.15 2rlkA9 PRO 14 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 2rlkA9 PRO 14 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 2rlkA9 PRO 14 HG2 0.01 -0.07 0.15 -0.04 2.03 2.08 2rlkA9 PRO 14 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 2rlkA9 PRO 14 HD2 0.01 0.11 0.27 -0.04 3.68 4.02 2rlkA9 PRO 14 HD3 0.01 0.27 0.18 -0.04 3.65 4.07 2rlkA9 GLU 15 H 0.02 0.16 -0.04 -0.55 8.60 8.19 2rlkA9 GLU 15 HA 0.04 0.11 0.58 -0.75 4.29 4.26 2rlkA9 GLU 15 HB2 0.02 0.04 0.12 -0.04 2.09 2.22 2rlkA9 GLU 15 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2rlkA9 GLU 15 HG2 0.02 0.01 -0.14 -0.04 2.34 2.19 2rlkA9 GLU 15 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 2rlkA9 GLU 16 H 0.01 0.25 -0.41 -0.55 8.60 7.91 2rlkA9 GLU 16 HA 0.02 0.04 0.34 -0.75 4.29 3.94 2rlkA9 GLU 16 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.08 2rlkA9 GLU 16 HB3 -0.03 0.11 0.02 -0.04 1.99 2.06 2rlkA9 GLU 16 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.27 2rlkA9 GLU 16 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2rlkA9 LEU 17 H 0.01 0.27 -0.24 -0.55 8.37 7.86 2rlkA9 LEU 17 HA -0.07 0.03 0.36 -0.75 4.35 3.91 2rlkA9 LEU 17 HB2 0.06 0.13 0.15 -0.04 1.64 1.94 2rlkA9 LEU 17 HB3 0.16 0.00 0.02 -0.04 1.64 1.79 2rlkA9 LEU 17 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 2rlkA9 LEU 17 HD13 -0.18 -0.00 -0.01 -0.04 0.93 0.69 2rlkA9 LEU 17 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 2rlkA9 SER 18 H 0.10 0.32 -0.28 -0.55 8.46 8.05 2rlkA9 SER 18 HA 0.20 0.02 0.38 -0.75 4.49 4.33 2rlkA9 SER 18 HB2 0.08 0.00 0.14 -0.04 3.95 4.14 2rlkA9 SER 18 HB3 0.07 0.17 0.19 -0.04 3.93 4.31 2rlkA9 ARG 19 H 0.06 0.35 -0.09 -0.55 8.46 8.23 2rlkA9 ARG 19 HA 0.04 0.00 0.42 -0.75 4.34 4.05 2rlkA9 ARG 19 HB2 0.05 0.12 0.19 -0.04 1.90 2.22 2rlkA9 ARG 19 HB3 0.04 -0.00 0.02 -0.04 1.80 1.82 2rlkA9 ARG 19 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 2rlkA9 ARG 19 HG3 0.04 0.04 0.07 -0.04 1.67 1.78 2rlkA9 ARG 19 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2rlkA9 ARG 19 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2rlkA9 TYR 20 H 0.11 0.49 -0.14 -0.55 8.29 8.20 2rlkA9 TYR 20 HA -0.07 0.01 0.39 -0.75 4.56 4.13 2rlkA9 TYR 20 HB2 -0.12 -0.02 0.08 -0.04 3.06 2.96 2rlkA9 TYR 20 HB3 -0.24 0.11 0.18 -0.04 2.98 2.99 2rlkA9 TYR 20 HD2 -0.41 -0.01 -0.06 -0.04 7.15 6.63 2rlkA9 TYR 20 HE2 -0.16 0.10 -0.31 -0.04 6.85 6.44 2rlkA9 TYR 21 H 0.07 0.63 0.01 -0.55 8.29 8.45 2rlkA9 TYR 21 HA -0.19 -0.00 0.37 -0.75 4.56 3.98 2rlkA9 TYR 21 HB2 0.01 0.10 0.19 -0.04 3.06 3.32 2rlkA9 TYR 21 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.85 2rlkA9 TYR 21 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.04 2rlkA9 TYR 21 HE2 0.07 -0.03 -0.02 -0.04 6.85 6.83 2rlkA9 ALA 22 H 0.03 0.66 -0.04 -0.55 8.40 8.50 2rlkA9 ALA 22 HA -0.14 -0.00 0.54 -0.75 4.34 3.98 2rlkA9 ALA 22 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2rlkA9 SER 23 H -0.21 0.65 -0.04 -0.55 8.46 8.31 2rlkA9 SER 23 HA -0.30 -0.06 0.40 -0.75 4.49 3.77 2rlkA9 SER 23 HB2 -0.15 0.21 0.28 -0.04 3.95 4.24 2rlkA9 SER 23 HB3 -0.11 -0.04 0.03 -0.04 3.93 3.77 2rlkA9 LEU 24 H -0.30 0.52 -0.18 -0.55 8.37 7.87 2rlkA9 LEU 24 HA -0.11 0.02 0.46 -0.75 4.35 3.96 2rlkA9 LEU 24 HB2 -0.11 0.16 0.16 -0.04 1.64 1.82 2rlkA9 LEU 24 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.51 2rlkA9 LEU 24 HG -0.67 0.20 0.01 -0.04 1.64 1.14 2rlkA9 LEU 24 HD13 -0.13 -0.03 -0.01 -0.04 0.93 0.73 2rlkA9 LEU 24 HD23 -0.45 -0.02 -0.02 -0.04 0.89 0.36 2rlkA9 ARG 25 H -0.14 0.41 -0.13 -0.55 8.46 8.05 2rlkA9 ARG 25 HA 0.02 0.00 0.48 -0.75 4.34 4.08 2rlkA9 ARG 25 HB2 -0.07 0.17 0.22 -0.04 1.90 2.18 2rlkA9 ARG 25 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 2rlkA9 ARG 25 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 2rlkA9 ARG 25 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2rlkA9 ARG 25 HD2 -0.02 -0.08 0.05 -0.04 3.22 3.13 2rlkA9 ARG 25 HD3 -0.05 0.16 0.14 -0.04 3.22 3.43 2rlkA9 HIS 26 H -0.18 0.44 -0.11 -0.55 8.41 8.02 2rlkA9 HIS 26 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2rlkA9 HIS 26 HB2 0.03 0.15 0.19 -0.04 3.26 3.59 2rlkA9 HIS 26 HB3 0.02 -0.04 0.05 -0.04 3.20 3.19 2rlkA9 HIS 26 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 2rlkA9 HIS 26 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 2rlkA9 TYR 27 H 0.19 0.52 -0.05 -0.55 8.29 8.40 2rlkA9 TYR 27 HA 0.04 -0.00 0.51 -0.75 4.56 4.36 2rlkA9 TYR 27 HB2 0.01 0.01 0.18 -0.04 3.06 3.22 2rlkA9 TYR 27 HB3 -0.01 0.11 0.22 -0.04 2.98 3.25 2rlkA9 TYR 27 HD2 0.01 0.00 0.03 -0.04 7.15 7.15 2rlkA9 TYR 27 HE2 0.05 -0.06 -0.04 -0.04 6.85 6.76 2rlkA9 LEU 28 H 0.15 0.54 -0.05 -0.55 8.37 8.47 2rlkA9 LEU 28 HA -0.24 -0.00 0.34 -0.75 4.35 3.69 2rlkA9 LEU 28 HB2 0.11 0.02 0.13 -0.04 1.64 1.85 2rlkA9 LEU 28 HB3 0.04 0.07 0.19 -0.04 1.64 1.89 2rlkA9 LEU 28 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 2rlkA9 LEU 28 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 2rlkA9 LEU 28 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2rlkA9 ASN 29 H -0.00 0.61 -0.25 -0.55 8.53 8.35 2rlkA9 ASN 29 HA -0.03 0.02 0.42 -0.75 4.76 4.42 2rlkA9 ASN 29 HB2 0.04 0.10 0.13 -0.04 2.88 3.11 2rlkA9 ASN 29 HB3 0.01 0.08 0.11 -0.04 2.79 2.96 2rlkA9 ASN 29 HD21 0.02 -0.02 0.02 -0.04 7.03 7.02 2rlkA9 ASN 29 HD22 0.01 -0.06 0.04 -0.04 7.74 7.68 2rlkA9 LEU 30 H -0.09 0.45 -0.17 -0.55 8.37 8.00 2rlkA9 LEU 30 HA -0.05 -0.03 0.35 -0.75 4.35 3.87 2rlkA9 LEU 30 HB2 -0.06 0.06 0.22 -0.04 1.64 1.82 2rlkA9 LEU 30 HB3 -0.18 0.08 0.16 -0.04 1.64 1.66 2rlkA9 LEU 30 HG -0.02 -0.05 0.07 -0.04 1.64 1.60 2rlkA9 LEU 30 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 2rlkA9 LEU 30 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2rlkA9 VAL 31 H -0.24 0.35 -0.21 -0.55 8.24 7.60 2rlkA9 VAL 31 HA -0.08 0.06 0.61 -0.75 4.13 3.97 2rlkA9 VAL 31 HB -0.21 -0.02 0.06 -0.04 2.12 1.90 2rlkA9 VAL 31 HG13 -0.20 0.02 0.00 -0.04 0.97 0.75 2rlkA9 VAL 31 HG23 -0.05 -0.03 0.10 -0.04 0.95 0.93 2rlkA9 THR 32 H -0.07 0.50 -0.67 -0.55 8.28 7.50 2rlkA9 THR 32 HA -0.03 0.01 0.76 -0.75 4.39 4.38 2rlkA9 THR 32 HB -0.04 0.08 0.07 -0.04 4.32 4.39 2rlkA9 THR 32 HG23 -0.02 -0.06 -0.03 -0.04 1.22 1.08 2rlkA9 ARG 33 H -0.02 0.21 -0.15 -0.55 8.46 7.95 2rlkA9 ARG 33 HA -0.01 0.13 0.86 -0.75 4.34 4.57 2rlkA9 ARG 33 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 2rlkA9 ARG 33 HB3 -0.01 0.11 -0.04 -0.04 1.80 1.82 2rlkA9 ARG 33 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.63 2rlkA9 ARG 33 HG3 -0.01 -0.06 0.12 -0.04 1.67 1.68 2rlkA9 ARG 33 HD2 -0.01 0.11 0.03 -0.04 3.22 3.31 2rlkA9 ARG 33 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2rlkA9 GLN 34 H 0.00 0.18 -0.02 -0.55 8.47 8.08 2rlkA9 GLN 34 HA 0.02 0.09 0.62 -0.75 4.36 4.34 2rlkA9 GLN 34 HB2 0.01 0.04 0.07 -0.04 2.15 2.22 2rlkA9 GLN 34 HB3 0.05 -0.10 0.03 -0.04 2.02 1.95 2rlkA9 GLN 34 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2rlkA9 GLN 34 HG3 -0.00 0.04 -0.01 -0.04 2.39 2.38 2rlkA9 GLN 34 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 2rlkA9 GLN 34 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.59 2rlkA9 ARG 35 H 0.06 0.14 0.07 -0.55 8.46 8.18 2rlkA9 ARG 35 HA 0.04 0.18 0.71 -0.75 4.34 4.52 2rlkA9 ARG 35 HB2 0.01 -0.01 0.13 -0.04 1.90 2.00 2rlkA9 ARG 35 HB3 0.02 0.13 -0.14 -0.04 1.80 1.77 2rlkA9 ARG 35 HG2 0.03 -0.05 0.07 -0.04 1.67 1.69 2rlkA9 ARG 35 HG3 0.01 -0.02 0.11 -0.04 1.67 1.73 2rlkA9 ARG 35 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 2rlkA9 ARG 35 HD3 0.01 0.08 0.01 -0.04 3.22 3.28 2rlkA9 TYR 36 H 0.17 0.16 -0.18 -0.55 8.29 7.88 2rlkA9 TYR 36 HA -0.00 0.10 0.22 -0.75 4.56 4.13 2rlkA9 TYR 36 HB2 -0.00 -0.02 0.04 -0.04 3.06 3.03 2rlkA9 TYR 36 HB3 -0.00 0.04 0.03 -0.04 2.98 3.01 2rlkA9 TYR 36 HD2 -0.00 -0.01 -0.00 -0.04 7.15 7.10 2rlkA9 TYR 36 HE2 -0.00 0.00 0.00 -0.04 6.85 6.81