============================================================================= 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 12.879 -8.844 -13.924 -99.200 -91.000 TYR 20 0.840 7.115 1.120 -0.871 -99.200 -91.000 TYR 21 0.840 3.792 0.991 4.270 -99.200 -91.000 HIS 26 0.900 -0.671 -6.106 -7.522 -99.200 -91.000 TYR 27 0.840 8.316 -8.777 -6.636 -99.200 -91.000 TYR 36 0.840 3.548 -29.122 -1.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA3 TYR 1 HA 0.03 -0.02 0.19 -0.75 4.56 4.01 2rlkA3 TYR 1 HB2 0.06 -0.09 0.05 -0.04 3.06 3.04 2rlkA3 TYR 1 HB3 0.03 0.00 0.07 -0.04 2.98 3.04 2rlkA3 TYR 1 HD2 0.03 -0.03 -0.15 -0.04 7.15 6.96 2rlkA3 TYR 1 HE2 0.03 0.02 -0.02 -0.04 6.85 6.83 2rlkA3 PRO 2 HA 0.07 0.15 0.29 -0.51 4.44 4.44 2rlkA3 PRO 2 HB2 0.07 0.02 -0.13 -0.04 2.28 2.20 2rlkA3 PRO 2 HB3 0.07 0.02 0.04 -0.04 2.02 2.10 2rlkA3 PRO 2 HG2 0.12 -0.07 0.04 -0.04 2.03 2.08 2rlkA3 PRO 2 HG3 0.10 0.05 0.04 -0.04 2.03 2.17 2rlkA3 PRO 2 HD2 0.20 0.09 0.18 -0.04 3.68 4.11 2rlkA3 PRO 2 HD3 0.14 0.15 0.15 -0.04 3.65 4.05 2rlkA3 ALA 3 H 0.24 0.05 -0.19 -0.55 8.40 7.96 2rlkA3 ALA 3 HA 0.11 -0.03 0.21 -0.75 4.34 3.87 2rlkA3 ALA 3 HB3 0.22 0.05 -0.08 -0.04 1.41 1.56 2rlkA3 LYS 4 H -0.00 -0.08 -0.17 -0.55 8.42 7.61 2rlkA3 LYS 4 HA -0.08 -0.02 0.29 -0.75 4.32 3.76 2rlkA3 LYS 4 HB2 -1.11 -0.11 -0.03 -0.04 1.87 0.59 2rlkA3 LYS 4 HB3 -0.46 0.24 0.31 -0.04 1.79 1.84 2rlkA3 LYS 4 HG2 -0.12 0.27 -0.09 -0.04 1.46 1.48 2rlkA3 LYS 4 HG3 -0.15 -0.06 0.05 -0.04 1.46 1.25 2rlkA3 LYS 4 HD2 -0.17 0.02 -0.03 -0.04 1.69 1.47 2rlkA3 LYS 4 HD3 -0.10 -0.05 -0.01 -0.04 1.68 1.48 2rlkA3 LYS 4 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 2rlkA3 LYS 4 HE3 -0.18 -0.01 0.02 -0.04 2.99 2.77 2rlkA3 PRO 5 HA 0.04 0.04 0.44 -0.51 4.44 4.45 2rlkA3 PRO 5 HB2 0.18 0.12 -0.04 -0.04 2.28 2.50 2rlkA3 PRO 5 HB3 0.07 -0.03 0.07 -0.04 2.02 2.08 2rlkA3 PRO 5 HG2 -0.05 0.05 0.01 -0.04 2.03 2.00 2rlkA3 PRO 5 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.02 2rlkA3 PRO 5 HD2 -0.05 0.10 0.12 -0.04 3.68 3.81 2rlkA3 PRO 5 HD3 0.02 0.06 0.10 -0.04 3.65 3.79 2rlkA3 GLU 6 H 0.04 0.04 0.13 -0.55 8.60 8.27 2rlkA3 GLU 6 HA 0.04 0.16 0.55 -0.75 4.29 4.29 2rlkA3 GLU 6 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.07 2rlkA3 GLU 6 HB3 -0.03 -0.00 0.07 -0.04 1.99 2.00 2rlkA3 GLU 6 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2rlkA3 GLU 6 HG3 0.00 0.09 0.06 -0.04 2.34 2.44 2rlkA3 ALA 7 H -0.04 0.06 0.12 -0.55 8.40 7.99 2rlkA3 ALA 7 HA -0.82 0.09 0.42 -0.75 4.34 3.27 2rlkA3 ALA 7 HB3 -0.15 -0.00 0.07 -0.04 1.41 1.29 2rlkA3 PRO 8 HA -0.24 0.13 0.12 -0.51 4.44 3.95 2rlkA3 PRO 8 HB2 -0.18 0.01 -0.01 -0.04 2.28 2.06 2rlkA3 PRO 8 HB3 -0.31 0.02 0.03 -0.04 2.02 1.72 2rlkA3 PRO 8 HG2 -0.32 0.05 -0.11 -0.04 2.03 1.62 2rlkA3 PRO 8 HG3 -0.44 0.00 -0.01 -0.04 2.03 1.55 2rlkA3 PRO 8 HD2 -0.94 0.06 0.14 -0.04 3.68 2.90 2rlkA3 PRO 8 HD3 -1.87 0.15 0.13 -0.04 3.65 2.02 2rlkA3 GLY 9 H -0.10 0.07 0.12 -0.55 8.43 7.96 2rlkA3 GLY 9 HA2 -0.07 0.10 0.50 -0.51 4.01 4.02 2rlkA3 GLY 9 HA3 -0.06 -0.00 0.27 -0.51 4.01 3.71 2rlkA3 GLU 10 H -0.05 0.19 0.18 -0.55 8.60 8.36 2rlkA3 GLU 10 HA -0.04 0.13 0.46 -0.75 4.29 4.07 2rlkA3 GLU 10 HB2 -0.04 0.06 0.14 -0.04 2.09 2.21 2rlkA3 GLU 10 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.01 2rlkA3 GLU 10 HG2 -0.02 -0.00 -0.10 -0.04 2.34 2.18 2rlkA3 GLU 10 HG3 -0.02 0.02 0.11 -0.04 2.34 2.41 2rlkA3 ASP 11 H -0.03 0.00 -0.37 -0.55 8.40 7.45 2rlkA3 ASP 11 HA -0.01 0.23 0.72 -0.75 4.63 4.81 2rlkA3 ASP 11 HB2 -0.01 -0.02 -0.04 -0.04 2.71 2.60 2rlkA3 ASP 11 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 2rlkA3 ALA 12 H -0.03 0.51 -0.46 -0.55 8.40 7.87 2rlkA3 ALA 12 HA -0.02 0.06 0.76 -0.75 4.34 4.39 2rlkA3 ALA 12 HB3 -0.05 -0.05 0.09 -0.04 1.41 1.37 2rlkA3 SER 13 H -0.01 0.08 0.14 -0.55 8.46 8.14 2rlkA3 SER 13 HA 0.01 0.23 0.61 -0.75 4.49 4.58 2rlkA3 SER 13 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 2rlkA3 SER 13 HB3 0.00 0.07 0.16 -0.04 3.93 4.12 2rlkA3 PRO 14 HA 0.04 0.18 0.06 -0.51 4.44 4.21 2rlkA3 PRO 14 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 2rlkA3 PRO 14 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2rlkA3 PRO 14 HG2 0.02 -0.06 0.13 -0.04 2.03 2.08 2rlkA3 PRO 14 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 2rlkA3 PRO 14 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2rlkA3 PRO 14 HD3 0.02 0.27 0.17 -0.04 3.65 4.07 2rlkA3 GLU 15 H 0.02 0.14 -0.11 -0.55 8.60 8.10 2rlkA3 GLU 15 HA 0.04 0.12 0.61 -0.75 4.29 4.31 2rlkA3 GLU 15 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 2rlkA3 GLU 15 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 2rlkA3 GLU 15 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 2rlkA3 GLU 15 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2rlkA3 GLU 16 H 0.03 0.15 -0.37 -0.55 8.60 7.86 2rlkA3 GLU 16 HA 0.04 0.05 0.36 -0.75 4.29 3.97 2rlkA3 GLU 16 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 2rlkA3 GLU 16 HB3 0.00 0.16 0.09 -0.04 1.99 2.20 2rlkA3 GLU 16 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 2rlkA3 GLU 16 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2rlkA3 LEU 17 H 0.04 0.36 -0.19 -0.55 8.37 8.04 2rlkA3 LEU 17 HA 0.02 0.02 0.29 -0.75 4.35 3.93 2rlkA3 LEU 17 HB2 0.09 0.09 0.13 -0.04 1.64 1.91 2rlkA3 LEU 17 HB3 0.23 0.01 0.02 -0.04 1.64 1.86 2rlkA3 LEU 17 HG 0.07 0.02 -0.02 -0.04 1.64 1.67 2rlkA3 LEU 17 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.79 2rlkA3 LEU 17 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2rlkA3 SER 18 H 0.13 0.31 -0.32 -0.55 8.46 8.03 2rlkA3 SER 18 HA 0.24 0.00 0.41 -0.75 4.49 4.39 2rlkA3 SER 18 HB2 0.08 0.01 0.15 -0.04 3.95 4.15 2rlkA3 SER 18 HB3 0.07 0.19 0.19 -0.04 3.93 4.34 2rlkA3 ARG 19 H 0.08 0.39 -0.07 -0.55 8.46 8.31 2rlkA3 ARG 19 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 2rlkA3 ARG 19 HB2 0.06 0.12 0.17 -0.04 1.90 2.21 2rlkA3 ARG 19 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 2rlkA3 ARG 19 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 2rlkA3 ARG 19 HG3 0.04 0.02 0.09 -0.04 1.67 1.77 2rlkA3 ARG 19 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.09 2rlkA3 ARG 19 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2rlkA3 TYR 20 H 0.14 0.54 -0.12 -0.55 8.29 8.30 2rlkA3 TYR 20 HA -0.03 0.03 0.50 -0.75 4.56 4.30 2rlkA3 TYR 20 HB2 -0.08 -0.04 0.04 -0.04 3.06 2.94 2rlkA3 TYR 20 HB3 -0.16 0.12 0.13 -0.04 2.98 3.04 2rlkA3 TYR 20 HD2 -0.36 0.00 -0.08 -0.04 7.15 6.67 2rlkA3 TYR 20 HE2 -0.19 0.13 -0.30 -0.04 6.85 6.44 2rlkA3 TYR 21 H 0.12 0.63 0.00 -0.55 8.29 8.49 2rlkA3 TYR 21 HA -0.14 -0.01 0.39 -0.75 4.56 4.05 2rlkA3 TYR 21 HB2 0.04 0.12 0.23 -0.04 3.06 3.41 2rlkA3 TYR 21 HB3 0.01 -0.04 0.02 -0.04 2.98 2.92 2rlkA3 TYR 21 HD2 0.06 -0.01 -0.12 -0.04 7.15 7.04 2rlkA3 TYR 21 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.83 2rlkA3 ALA 22 H 0.09 0.60 -0.04 -0.55 8.40 8.51 2rlkA3 ALA 22 HA 0.03 -0.01 0.46 -0.75 4.34 4.07 2rlkA3 ALA 22 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2rlkA3 SER 23 H -0.07 0.46 -0.23 -0.55 8.46 8.07 2rlkA3 SER 23 HA 0.01 -0.04 0.44 -0.75 4.49 4.14 2rlkA3 SER 23 HB2 -0.18 0.18 0.19 -0.04 3.95 4.10 2rlkA3 SER 23 HB3 -0.03 -0.09 0.10 -0.04 3.93 3.87 2rlkA3 LEU 24 H -0.25 0.52 -0.15 -0.55 8.37 7.95 2rlkA3 LEU 24 HA -0.12 0.03 0.44 -0.75 4.35 3.95 2rlkA3 LEU 24 HB2 -0.43 0.04 0.11 -0.04 1.64 1.32 2rlkA3 LEU 24 HB3 -0.09 0.16 0.23 -0.04 1.64 1.90 2rlkA3 LEU 24 HG 0.01 -0.03 -0.17 -0.04 1.64 1.42 2rlkA3 LEU 24 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2rlkA3 LEU 24 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 2rlkA3 ARG 25 H 0.02 0.40 -0.03 -0.55 8.46 8.30 2rlkA3 ARG 25 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 2rlkA3 ARG 25 HB2 0.05 0.14 0.15 -0.04 1.90 2.20 2rlkA3 ARG 25 HB3 0.04 -0.02 0.02 -0.04 1.80 1.80 2rlkA3 ARG 25 HG2 0.04 -0.00 0.07 -0.04 1.67 1.74 2rlkA3 ARG 25 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2rlkA3 ARG 25 HD2 0.03 -0.02 0.04 -0.04 3.22 3.22 2rlkA3 ARG 25 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2rlkA3 HIS 26 H 0.13 0.39 -0.32 -0.55 8.41 8.07 2rlkA3 HIS 26 HA 0.00 -0.00 0.36 -0.75 4.63 4.24 2rlkA3 HIS 26 HB2 0.00 0.12 0.15 -0.04 3.26 3.49 2rlkA3 HIS 26 HB3 0.02 0.11 0.17 -0.04 3.20 3.46 2rlkA3 HIS 26 HD2 0.02 -0.00 -0.04 -0.04 6.97 6.90 2rlkA3 HIS 26 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2rlkA3 TYR 27 H 0.18 0.55 -0.02 -0.55 8.29 8.45 2rlkA3 TYR 27 HA -0.09 0.00 0.50 -0.75 4.56 4.22 2rlkA3 TYR 27 HB2 -0.01 -0.05 0.15 -0.04 3.06 3.11 2rlkA3 TYR 27 HB3 -0.03 0.17 0.19 -0.04 2.98 3.27 2rlkA3 TYR 27 HD2 -0.03 -0.01 -0.13 -0.04 7.15 6.93 2rlkA3 TYR 27 HE2 -0.07 -0.03 -0.09 -0.04 6.85 6.62 2rlkA3 LEU 28 H 0.14 0.50 -0.11 -0.55 8.37 8.35 2rlkA3 LEU 28 HA 0.00 -0.00 0.36 -0.75 4.35 3.96 2rlkA3 LEU 28 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 2rlkA3 LEU 28 HB3 0.03 0.08 0.13 -0.04 1.64 1.85 2rlkA3 LEU 28 HG 0.04 -0.02 0.00 -0.04 1.64 1.62 2rlkA3 LEU 28 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 2rlkA3 LEU 28 HD23 0.06 -0.01 0.03 -0.04 0.89 0.94 2rlkA3 ASN 29 H -0.05 0.61 -0.25 -0.55 8.53 8.29 2rlkA3 ASN 29 HA -0.06 -0.02 0.34 -0.75 4.76 4.26 2rlkA3 ASN 29 HB2 -0.04 0.09 0.12 -0.04 2.88 3.01 2rlkA3 ASN 29 HB3 -0.16 0.15 0.09 -0.04 2.79 2.84 2rlkA3 ASN 29 HD21 -0.08 0.02 -0.01 -0.04 7.03 6.92 2rlkA3 ASN 29 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.62 2rlkA3 LEU 30 H -0.25 0.56 -0.39 -0.55 8.37 7.74 2rlkA3 LEU 30 HA -0.17 0.05 0.61 -0.75 4.35 4.09 2rlkA3 LEU 30 HB2 -0.30 0.01 0.15 -0.04 1.64 1.47 2rlkA3 LEU 30 HB3 -0.48 0.11 0.11 -0.04 1.64 1.34 2rlkA3 LEU 30 HG -0.20 -0.03 0.10 -0.04 1.64 1.46 2rlkA3 LEU 30 HD13 -0.13 -0.01 0.07 -0.04 0.93 0.82 2rlkA3 LEU 30 HD23 -0.22 -0.01 0.03 -0.04 0.89 0.64 2rlkA3 VAL 31 H -0.19 0.58 -0.22 -0.55 8.24 7.86 2rlkA3 VAL 31 HA -0.12 0.07 0.54 -0.75 4.13 3.86 2rlkA3 VAL 31 HB -0.06 0.09 0.13 -0.04 2.12 2.24 2rlkA3 VAL 31 HG13 -0.03 -0.03 0.10 -0.04 0.97 0.98 2rlkA3 VAL 31 HG23 -0.18 0.01 0.02 -0.04 0.95 0.76 2rlkA3 THR 32 H -0.09 0.27 -0.61 -0.55 8.28 7.30 2rlkA3 THR 32 HA -0.02 0.10 0.74 -0.75 4.39 4.45 2rlkA3 THR 32 HB -0.03 0.03 -0.18 -0.04 4.32 4.10 2rlkA3 THR 32 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 2rlkA3 ARG 33 H -0.06 0.24 -0.17 -0.55 8.46 7.92 2rlkA3 ARG 33 HA -0.04 0.12 0.49 -0.75 4.34 4.16 2rlkA3 ARG 33 HB2 -0.04 -0.04 0.21 -0.04 1.90 1.99 2rlkA3 ARG 33 HB3 -0.07 0.05 0.16 -0.04 1.80 1.90 2rlkA3 ARG 33 HG2 -0.07 0.09 0.06 -0.04 1.67 1.71 2rlkA3 ARG 33 HG3 -0.04 -0.06 -0.02 -0.04 1.67 1.51 2rlkA3 ARG 33 HD2 -0.06 -0.05 0.08 -0.04 3.22 3.15 2rlkA3 ARG 33 HD3 -0.09 0.12 0.12 -0.04 3.22 3.33 2rlkA3 GLN 34 H -0.01 0.48 -0.65 -0.55 8.47 7.75 2rlkA3 GLN 34 HA 0.00 0.19 0.77 -0.75 4.36 4.57 2rlkA3 GLN 34 HB2 0.00 0.05 -0.10 -0.04 2.15 2.06 2rlkA3 GLN 34 HB3 0.04 -0.07 -0.01 -0.04 2.02 1.95 2rlkA3 GLN 34 HG2 0.05 -0.14 0.07 -0.04 2.40 2.34 2rlkA3 GLN 34 HG3 0.00 0.09 0.06 -0.04 2.39 2.50 2rlkA3 GLN 34 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 2rlkA3 GLN 34 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.61 2rlkA3 ARG 35 H 0.05 0.14 0.08 -0.55 8.46 8.17 2rlkA3 ARG 35 HA 0.03 0.23 0.75 -0.75 4.34 4.59 2rlkA3 ARG 35 HB2 0.03 0.02 0.17 -0.04 1.90 2.08 2rlkA3 ARG 35 HB3 0.02 0.06 -0.03 -0.04 1.80 1.81 2rlkA3 ARG 35 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 2rlkA3 ARG 35 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 2rlkA3 ARG 35 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 2rlkA3 ARG 35 HD3 0.11 -0.02 -0.28 -0.04 3.22 2.98 2rlkA3 TYR 36 H 0.12 0.06 -0.22 -0.55 8.29 7.71 2rlkA3 TYR 36 HA -0.01 0.24 0.66 -0.75 4.56 4.70 2rlkA3 TYR 36 HB2 -0.01 -0.04 -0.06 -0.04 3.06 2.90 2rlkA3 TYR 36 HB3 -0.01 0.03 0.04 -0.04 2.98 3.00 2rlkA3 TYR 36 HD2 -0.01 0.03 0.00 -0.04 7.15 7.13 2rlkA3 TYR 36 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81