============================================================================= 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 11.446 -7.488 -14.864 -99.200 -91.000 TYR 20 0.840 7.147 1.070 -0.824 -99.200 -91.000 TYR 21 0.840 3.753 1.133 4.280 -99.200 -91.000 HIS 26 0.900 -0.408 -6.295 -7.595 -99.200 -91.000 TYR 27 0.840 8.416 -8.974 -6.251 -99.200 -91.000 TYR 36 0.840 -4.365 -20.800 -2.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA17 TYR 1 HA -0.02 -0.01 0.21 -0.75 4.56 3.98 2rlkA17 TYR 1 HB2 -0.03 -0.09 0.06 -0.04 3.06 2.95 2rlkA17 TYR 1 HB3 -0.01 -0.00 0.07 -0.04 2.98 2.99 2rlkA17 TYR 1 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.94 2rlkA17 TYR 1 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2rlkA17 PRO 2 HA -0.00 0.17 0.39 -0.51 4.44 4.48 2rlkA17 PRO 2 HB2 -0.13 0.04 0.03 -0.04 2.28 2.19 2rlkA17 PRO 2 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 2rlkA17 PRO 2 HG2 -0.06 0.07 0.05 -0.04 2.03 2.04 2rlkA17 PRO 2 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 2rlkA17 PRO 2 HD2 0.08 0.08 0.18 -0.04 3.68 3.97 2rlkA17 PRO 2 HD3 0.06 0.13 0.16 -0.04 3.65 3.96 2rlkA17 ALA 3 H 0.07 0.08 -0.29 -0.55 8.40 7.71 2rlkA17 ALA 3 HA -0.12 -0.03 0.18 -0.75 4.34 3.62 2rlkA17 ALA 3 HB3 0.25 0.04 -0.17 -0.04 1.41 1.49 2rlkA17 LYS 4 H -0.27 0.06 -0.52 -0.55 8.42 7.14 2rlkA17 LYS 4 HA -0.17 0.16 0.75 -0.75 4.32 4.31 2rlkA17 LYS 4 HB2 -0.95 0.07 -0.15 -0.04 1.87 0.80 2rlkA17 LYS 4 HB3 -0.35 -0.06 -0.10 -0.04 1.79 1.24 2rlkA17 LYS 4 HG2 -0.05 0.24 -0.17 -0.04 1.46 1.45 2rlkA17 LYS 4 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 2rlkA17 LYS 4 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.64 2rlkA17 LYS 4 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 2rlkA17 LYS 4 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 2rlkA17 LYS 4 HE3 0.03 0.08 -0.12 -0.04 2.99 2.93 2rlkA17 PRO 5 HA -0.01 -0.00 0.44 -0.51 4.44 4.37 2rlkA17 PRO 5 HB2 0.16 0.12 -0.04 -0.04 2.28 2.48 2rlkA17 PRO 5 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2rlkA17 PRO 5 HG2 -0.06 0.05 -0.00 -0.04 2.03 1.97 2rlkA17 PRO 5 HG3 -0.04 0.00 0.02 -0.04 2.03 1.97 2rlkA17 PRO 5 HD2 -0.06 0.14 0.14 -0.04 3.68 3.86 2rlkA17 PRO 5 HD3 -0.05 0.13 0.11 -0.04 3.65 3.79 2rlkA17 GLU 6 H 0.02 0.04 0.14 -0.55 8.60 8.25 2rlkA17 GLU 6 HA 0.06 0.15 0.55 -0.75 4.29 4.30 2rlkA17 GLU 6 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.07 2rlkA17 GLU 6 HB3 -0.02 -0.00 0.09 -0.04 1.99 2.02 2rlkA17 GLU 6 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 2rlkA17 GLU 6 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2rlkA17 ALA 7 H -0.03 0.05 0.12 -0.55 8.40 7.99 2rlkA17 ALA 7 HA -0.85 0.09 0.41 -0.75 4.34 3.24 2rlkA17 ALA 7 HB3 -0.14 0.00 0.08 -0.04 1.41 1.31 2rlkA17 PRO 8 HA -0.24 0.13 0.20 -0.51 4.44 4.01 2rlkA17 PRO 8 HB2 -0.19 0.02 -0.02 -0.04 2.28 2.05 2rlkA17 PRO 8 HB3 -0.30 0.03 0.02 -0.04 2.02 1.72 2rlkA17 PRO 8 HG2 -0.32 0.05 -0.11 -0.04 2.03 1.61 2rlkA17 PRO 8 HG3 -0.44 0.01 -0.00 -0.04 2.03 1.55 2rlkA17 PRO 8 HD2 -0.92 0.06 0.15 -0.04 3.68 2.93 2rlkA17 PRO 8 HD3 -1.79 0.15 0.13 -0.04 3.65 2.09 2rlkA17 GLY 9 H -0.11 0.07 0.13 -0.55 8.43 7.97 2rlkA17 GLY 9 HA2 -0.07 0.09 0.50 -0.51 4.01 4.01 2rlkA17 GLY 9 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 2rlkA17 GLU 10 H -0.06 0.17 0.18 -0.55 8.60 8.35 2rlkA17 GLU 10 HA -0.05 0.14 0.45 -0.75 4.29 4.08 2rlkA17 GLU 10 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 2rlkA17 GLU 10 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.99 2rlkA17 GLU 10 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.27 2rlkA17 GLU 10 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 2rlkA17 ASP 11 H -0.03 -0.00 -0.26 -0.55 8.40 7.56 2rlkA17 ASP 11 HA -0.02 0.20 0.60 -0.75 4.63 4.66 2rlkA17 ASP 11 HB2 -0.01 0.02 0.12 -0.04 2.71 2.79 2rlkA17 ASP 11 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.66 2rlkA17 ALA 12 H -0.04 0.49 -0.52 -0.55 8.40 7.78 2rlkA17 ALA 12 HA -0.03 0.02 0.58 -0.75 4.34 4.16 2rlkA17 ALA 12 HB3 -0.06 -0.05 0.08 -0.04 1.41 1.34 2rlkA17 SER 13 H -0.01 0.07 0.16 -0.55 8.46 8.13 2rlkA17 SER 13 HA 0.00 0.21 0.53 -0.75 4.49 4.47 2rlkA17 SER 13 HB2 0.00 -0.15 0.05 -0.04 3.95 3.80 2rlkA17 SER 13 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 2rlkA17 PRO 14 HA 0.03 0.19 0.01 -0.51 4.44 4.16 2rlkA17 PRO 14 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2rlkA17 PRO 14 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2rlkA17 PRO 14 HG2 0.02 -0.06 0.15 -0.04 2.03 2.10 2rlkA17 PRO 14 HG3 0.02 0.10 0.10 -0.04 2.03 2.20 2rlkA17 PRO 14 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2rlkA17 PRO 14 HD3 0.01 0.27 0.16 -0.04 3.65 4.06 2rlkA17 GLU 15 H 0.02 0.16 -0.07 -0.55 8.60 8.16 2rlkA17 GLU 15 HA 0.04 0.11 0.54 -0.75 4.29 4.23 2rlkA17 GLU 15 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 2rlkA17 GLU 15 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2rlkA17 GLU 15 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 2rlkA17 GLU 15 HG3 0.02 0.02 0.07 -0.04 2.34 2.42 2rlkA17 GLU 16 H 0.02 0.22 -0.37 -0.55 8.60 7.92 2rlkA17 GLU 16 HA 0.03 0.05 0.40 -0.75 4.29 4.01 2rlkA17 GLU 16 HB2 -0.01 0.25 0.08 -0.04 2.09 2.38 2rlkA17 GLU 16 HB3 -0.01 0.00 0.01 -0.04 1.99 1.95 2rlkA17 GLU 16 HG2 0.00 -0.09 0.03 -0.04 2.34 2.24 2rlkA17 GLU 16 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 2rlkA17 LEU 17 H 0.03 0.31 -0.23 -0.55 8.37 7.92 2rlkA17 LEU 17 HA -0.05 0.03 0.37 -0.75 4.35 3.94 2rlkA17 LEU 17 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 2rlkA17 LEU 17 HB3 0.17 0.01 0.03 -0.04 1.64 1.81 2rlkA17 LEU 17 HG 0.03 0.02 -0.03 -0.04 1.64 1.63 2rlkA17 LEU 17 HD13 -0.15 -0.00 -0.01 -0.04 0.93 0.73 2rlkA17 LEU 17 HD23 -0.06 0.05 -0.15 -0.04 0.89 0.69 2rlkA17 SER 18 H 0.12 0.35 -0.20 -0.55 8.46 8.18 2rlkA17 SER 18 HA 0.27 0.01 0.38 -0.75 4.49 4.40 2rlkA17 SER 18 HB2 0.08 0.16 0.17 -0.04 3.95 4.32 2rlkA17 SER 18 HB3 0.08 -0.02 0.02 -0.04 3.93 3.97 2rlkA17 ARG 19 H 0.08 0.37 -0.13 -0.55 8.46 8.23 2rlkA17 ARG 19 HA 0.05 0.01 0.46 -0.75 4.34 4.10 2rlkA17 ARG 19 HB2 0.04 -0.01 0.14 -0.04 1.90 2.02 2rlkA17 ARG 19 HB3 0.05 0.12 0.20 -0.04 1.80 2.13 2rlkA17 ARG 19 HG2 0.03 0.02 -0.18 -0.04 1.67 1.50 2rlkA17 ARG 19 HG3 0.02 -0.02 0.04 -0.04 1.67 1.66 2rlkA17 ARG 19 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2rlkA17 ARG 19 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 2rlkA17 TYR 20 H 0.13 0.57 -0.09 -0.55 8.29 8.35 2rlkA17 TYR 20 HA -0.04 -0.00 0.36 -0.75 4.56 4.12 2rlkA17 TYR 20 HB2 -0.09 -0.03 0.08 -0.04 3.06 2.97 2rlkA17 TYR 20 HB3 -0.19 0.13 0.17 -0.04 2.98 3.05 2rlkA17 TYR 20 HD2 -0.35 0.00 -0.09 -0.04 7.15 6.67 2rlkA17 TYR 20 HE2 -0.14 0.11 -0.32 -0.04 6.85 6.46 2rlkA17 TYR 21 H 0.11 0.60 -0.06 -0.55 8.29 8.39 2rlkA17 TYR 21 HA -0.13 -0.01 0.40 -0.75 4.56 4.07 2rlkA17 TYR 21 HB2 0.05 0.13 0.20 -0.04 3.06 3.39 2rlkA17 TYR 21 HB3 0.01 -0.04 0.01 -0.04 2.98 2.92 2rlkA17 TYR 21 HD2 0.07 -0.02 -0.11 -0.04 7.15 7.04 2rlkA17 TYR 21 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.83 2rlkA17 ALA 22 H 0.11 0.54 -0.08 -0.55 8.40 8.41 2rlkA17 ALA 22 HA 0.05 -0.01 0.47 -0.75 4.34 4.10 2rlkA17 ALA 22 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 2rlkA17 SER 23 H -0.04 0.54 -0.08 -0.55 8.46 8.33 2rlkA17 SER 23 HA 0.01 -0.02 0.43 -0.75 4.49 4.15 2rlkA17 SER 23 HB2 -0.18 0.15 0.15 -0.04 3.95 4.04 2rlkA17 SER 23 HB3 -0.08 -0.05 0.09 -0.04 3.93 3.85 2rlkA17 LEU 24 H -0.23 0.56 -0.14 -0.55 8.37 8.01 2rlkA17 LEU 24 HA -0.08 0.03 0.42 -0.75 4.35 3.97 2rlkA17 LEU 24 HB2 -0.39 0.09 0.16 -0.04 1.64 1.46 2rlkA17 LEU 24 HB3 -0.03 0.03 0.14 -0.04 1.64 1.74 2rlkA17 LEU 24 HG -0.13 0.02 0.02 -0.04 1.64 1.52 2rlkA17 LEU 24 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 2rlkA17 LEU 24 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 2rlkA17 ARG 25 H 0.02 0.41 -0.07 -0.55 8.46 8.27 2rlkA17 ARG 25 HA 0.02 0.00 0.48 -0.75 4.34 4.08 2rlkA17 ARG 25 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 2rlkA17 ARG 25 HB3 0.02 0.07 0.07 -0.04 1.80 1.92 2rlkA17 ARG 25 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 2rlkA17 ARG 25 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 2rlkA17 ARG 25 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2rlkA17 ARG 25 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 2rlkA17 HIS 26 H 0.12 0.40 -0.23 -0.55 8.41 8.16 2rlkA17 HIS 26 HA 0.00 -0.02 0.35 -0.75 4.63 4.21 2rlkA17 HIS 26 HB2 0.00 0.08 0.15 -0.04 3.26 3.46 2rlkA17 HIS 26 HB3 0.03 0.13 0.17 -0.04 3.20 3.48 2rlkA17 HIS 26 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 2rlkA17 HIS 26 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2rlkA17 TYR 27 H 0.23 0.52 -0.04 -0.55 8.29 8.45 2rlkA17 TYR 27 HA 0.09 0.03 0.54 -0.75 4.56 4.47 2rlkA17 TYR 27 HB2 0.03 0.08 0.19 -0.04 3.06 3.33 2rlkA17 TYR 27 HB3 0.02 0.08 0.22 -0.04 2.98 3.25 2rlkA17 TYR 27 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 2rlkA17 TYR 27 HE2 0.06 -0.07 -0.05 -0.04 6.85 6.74 2rlkA17 LEU 28 H 0.03 0.44 -0.03 -0.55 8.37 8.27 2rlkA17 LEU 28 HA -0.37 0.00 0.31 -0.75 4.35 3.54 2rlkA17 LEU 28 HB2 0.01 0.05 0.14 -0.04 1.64 1.80 2rlkA17 LEU 28 HB3 -0.03 0.05 0.14 -0.04 1.64 1.76 2rlkA17 LEU 28 HG -0.00 -0.05 0.01 -0.04 1.64 1.55 2rlkA17 LEU 28 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.73 2rlkA17 LEU 28 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.84 2rlkA17 ASN 29 H -0.07 0.66 -0.19 -0.55 8.53 8.38 2rlkA17 ASN 29 HA -0.07 -0.04 0.36 -0.75 4.76 4.26 2rlkA17 ASN 29 HB2 -0.09 0.05 0.09 -0.04 2.88 2.89 2rlkA17 ASN 29 HB3 -0.15 0.13 0.11 -0.04 2.79 2.84 2rlkA17 ASN 29 HD21 -0.19 0.02 -0.03 -0.04 7.03 6.79 2rlkA17 ASN 29 HD22 -0.10 -0.07 -0.01 -0.04 7.74 7.52 2rlkA17 LEU 30 H -0.10 0.48 -0.16 -0.55 8.37 8.04 2rlkA17 LEU 30 HA -0.04 0.01 0.54 -0.75 4.35 4.11 2rlkA17 LEU 30 HB2 0.03 0.03 0.19 -0.04 1.64 1.85 2rlkA17 LEU 30 HB3 -0.02 0.15 0.18 -0.04 1.64 1.90 2rlkA17 LEU 30 HG 0.02 -0.05 0.12 -0.04 1.64 1.69 2rlkA17 LEU 30 HD13 0.11 -0.02 0.03 -0.04 0.93 1.01 2rlkA17 LEU 30 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 2rlkA17 VAL 31 H -0.20 0.40 -0.39 -0.55 8.24 7.49 2rlkA17 VAL 31 HA -0.09 0.01 0.41 -0.75 4.13 3.71 2rlkA17 VAL 31 HB -0.19 0.09 0.17 -0.04 2.12 2.16 2rlkA17 VAL 31 HG13 -0.07 -0.04 0.10 -0.04 0.97 0.91 2rlkA17 VAL 31 HG23 -0.59 0.01 -0.04 -0.04 0.95 0.29 2rlkA17 THR 32 H -0.05 0.40 -0.93 -0.55 8.28 7.16 2rlkA17 THR 32 HA -0.02 -0.07 0.51 -0.75 4.39 4.05 2rlkA17 THR 32 HB -0.02 0.14 -0.00 -0.04 4.32 4.39 2rlkA17 THR 32 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 2rlkA17 ARG 33 H -0.02 0.13 -0.01 -0.55 8.46 8.01 2rlkA17 ARG 33 HA 0.04 0.19 0.75 -0.75 4.34 4.56 2rlkA17 ARG 33 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 2rlkA17 ARG 33 HB3 0.01 -0.01 0.18 -0.04 1.80 1.93 2rlkA17 ARG 33 HG2 0.02 0.04 0.09 -0.04 1.67 1.77 2rlkA17 ARG 33 HG3 0.00 0.09 -0.29 -0.04 1.67 1.43 2rlkA17 ARG 33 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2rlkA17 ARG 33 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2rlkA17 GLN 34 H -0.02 0.16 -0.10 -0.55 8.47 7.96 2rlkA17 GLN 34 HA -0.14 0.07 0.55 -0.75 4.36 4.09 2rlkA17 GLN 34 HB2 -0.38 0.03 0.02 -0.04 2.15 1.78 2rlkA17 GLN 34 HB3 -0.55 0.00 -0.08 -0.04 2.02 1.35 2rlkA17 GLN 34 HG2 -0.10 -0.02 0.01 -0.04 2.40 2.26 2rlkA17 GLN 34 HG3 -0.14 0.03 -0.00 -0.04 2.39 2.24 2rlkA17 GLN 34 HE21 -0.23 0.02 -0.02 -0.04 6.97 6.70 2rlkA17 GLN 34 HE22 -0.11 0.01 0.02 -0.04 7.69 7.56 2rlkA17 ARG 35 H -0.20 0.12 0.09 -0.55 8.46 7.91 2rlkA17 ARG 35 HA -0.07 0.15 0.48 -0.75 4.34 4.15 2rlkA17 ARG 35 HB2 -0.10 -0.02 0.22 -0.04 1.90 1.96 2rlkA17 ARG 35 HB3 -0.05 0.02 0.10 -0.04 1.80 1.83 2rlkA17 ARG 35 HG2 -0.07 -0.03 0.08 -0.04 1.67 1.61 2rlkA17 ARG 35 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.63 2rlkA17 ARG 35 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2rlkA17 ARG 35 HD3 -0.04 0.09 -0.16 -0.04 3.22 3.07 2rlkA17 TYR 36 H -0.00 0.46 0.08 -0.55 8.29 8.28 2rlkA17 TYR 36 HA -0.01 0.13 0.39 -0.75 4.56 4.32 2rlkA17 TYR 36 HB2 -0.01 0.06 0.07 -0.04 3.06 3.13 2rlkA17 TYR 36 HB3 -0.01 -0.00 0.04 -0.04 2.98 2.97 2rlkA17 TYR 36 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.12 2rlkA17 TYR 36 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.76