============================================================================= 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 15.425 -8.438 -13.430 -99.200 -91.000 TYR 20 0.840 6.445 3.315 -3.778 -99.200 -91.000 TYR 21 0.840 5.349 1.704 3.393 -99.200 -91.000 HIS 26 0.900 -1.391 -6.039 -6.621 -99.200 -91.000 TYR 27 0.840 7.426 -7.906 -8.269 -99.200 -91.000 TYR 36 0.840 -0.814 -25.432 5.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA8 TYR 1 HA -0.00 -0.02 0.20 -0.75 4.56 3.98 2rlkA8 TYR 1 HB2 0.02 -0.09 0.05 -0.04 3.06 2.99 2rlkA8 TYR 1 HB3 0.02 0.00 0.06 -0.04 2.98 3.02 2rlkA8 TYR 1 HD2 0.00 -0.05 -0.11 -0.04 7.15 6.95 2rlkA8 TYR 1 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 2rlkA8 PRO 2 HA -0.01 0.15 0.29 -0.51 4.44 4.36 2rlkA8 PRO 2 HB2 -0.06 0.01 -0.12 -0.04 2.28 2.07 2rlkA8 PRO 2 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2rlkA8 PRO 2 HG2 -0.04 -0.07 0.05 -0.04 2.03 1.92 2rlkA8 PRO 2 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2rlkA8 PRO 2 HD2 0.16 0.10 0.18 -0.04 3.68 4.07 2rlkA8 PRO 2 HD3 0.08 0.16 0.15 -0.04 3.65 4.00 2rlkA8 ALA 3 H 0.14 0.06 -0.18 -0.55 8.40 7.88 2rlkA8 ALA 3 HA 0.10 -0.03 0.20 -0.75 4.34 3.86 2rlkA8 ALA 3 HB3 0.18 0.07 -0.11 -0.04 1.41 1.51 2rlkA8 LYS 4 H -0.46 -0.08 -0.19 -0.55 8.42 7.14 2rlkA8 LYS 4 HA -0.80 -0.02 0.27 -0.75 4.32 3.02 2rlkA8 LYS 4 HB2 -0.58 -0.08 -0.05 -0.04 1.87 1.13 2rlkA8 LYS 4 HB3 -0.17 0.23 0.28 -0.04 1.79 2.09 2rlkA8 LYS 4 HG2 -0.12 0.19 -0.23 -0.04 1.46 1.26 2rlkA8 LYS 4 HG3 -0.11 -0.03 0.06 -0.04 1.46 1.34 2rlkA8 LYS 4 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2rlkA8 LYS 4 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 2rlkA8 LYS 4 HE2 0.10 -0.05 -0.01 -0.04 2.99 2.98 2rlkA8 LYS 4 HE3 0.20 0.06 0.03 -0.04 2.99 3.24 2rlkA8 PRO 5 HA -0.04 0.04 0.43 -0.51 4.44 4.37 2rlkA8 PRO 5 HB2 -0.22 0.09 -0.05 -0.04 2.28 2.05 2rlkA8 PRO 5 HB3 -0.09 -0.03 0.05 -0.04 2.02 1.92 2rlkA8 PRO 5 HG2 -0.25 0.03 0.02 -0.04 2.03 1.78 2rlkA8 PRO 5 HG3 -0.23 0.01 -0.02 -0.04 2.03 1.75 2rlkA8 PRO 5 HD2 -0.24 0.10 0.16 -0.04 3.68 3.65 2rlkA8 PRO 5 HD3 -0.23 0.06 0.09 -0.04 3.65 3.53 2rlkA8 GLU 6 H 0.03 0.09 0.16 -0.55 8.60 8.34 2rlkA8 GLU 6 HA 0.02 0.10 0.32 -0.75 4.29 3.97 2rlkA8 GLU 6 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 2rlkA8 GLU 6 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 2rlkA8 GLU 6 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 2rlkA8 GLU 6 HG3 0.03 0.10 -0.04 -0.04 2.34 2.39 2rlkA8 ALA 7 H 0.05 0.05 0.14 -0.55 8.40 8.10 2rlkA8 ALA 7 HA 0.12 0.09 0.37 -0.75 4.34 4.17 2rlkA8 ALA 7 HB3 0.10 -0.01 0.11 -0.04 1.41 1.57 2rlkA8 PRO 8 HA -0.17 0.18 0.26 -0.51 4.44 4.21 2rlkA8 PRO 8 HB2 -0.28 -0.11 0.04 -0.04 2.28 1.88 2rlkA8 PRO 8 HB3 -0.56 0.07 0.05 -0.04 2.02 1.54 2rlkA8 PRO 8 HG2 -0.50 0.01 -0.05 -0.04 2.03 1.46 2rlkA8 PRO 8 HG3 -0.53 0.04 0.04 -0.04 2.03 1.53 2rlkA8 PRO 8 HD2 -0.38 0.07 0.18 -0.04 3.68 3.51 2rlkA8 PRO 8 HD3 0.12 0.17 0.11 -0.04 3.65 4.01 2rlkA8 GLY 9 H -0.13 -0.07 0.18 -0.55 8.43 7.87 2rlkA8 GLY 9 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 2rlkA8 GLY 9 HA3 -0.02 0.23 0.50 -0.51 4.01 4.21 2rlkA8 GLU 10 H -0.09 -0.04 0.15 -0.55 8.60 8.07 2rlkA8 GLU 10 HA -0.04 0.26 0.80 -0.75 4.29 4.56 2rlkA8 GLU 10 HB2 -0.05 0.06 0.16 -0.04 2.09 2.22 2rlkA8 GLU 10 HB3 -0.06 0.08 -0.02 -0.04 1.99 1.95 2rlkA8 GLU 10 HG2 -0.14 -0.08 0.05 -0.04 2.34 2.12 2rlkA8 GLU 10 HG3 -0.10 -0.03 -0.06 -0.04 2.34 2.10 2rlkA8 ASP 11 H -0.04 0.17 -0.22 -0.55 8.40 7.76 2rlkA8 ASP 11 HA -0.02 0.05 0.26 -0.75 4.63 4.16 2rlkA8 ASP 11 HB2 -0.03 0.15 0.20 -0.04 2.71 2.99 2rlkA8 ASP 11 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 2rlkA8 ALA 12 H -0.06 -0.10 -0.12 -0.55 8.40 7.58 2rlkA8 ALA 12 HA -0.07 0.11 0.51 -0.75 4.34 4.14 2rlkA8 ALA 12 HB3 -0.15 0.01 0.01 -0.04 1.41 1.24 2rlkA8 SER 13 H -0.04 0.12 0.16 -0.55 8.46 8.16 2rlkA8 SER 13 HA -0.01 0.19 0.54 -0.75 4.49 4.46 2rlkA8 SER 13 HB2 -0.00 -0.21 -0.06 -0.04 3.95 3.64 2rlkA8 SER 13 HB3 -0.00 0.08 0.13 -0.04 3.93 4.09 2rlkA8 PRO 14 HA 0.03 0.16 -0.08 -0.51 4.44 4.05 2rlkA8 PRO 14 HB2 0.03 0.07 -0.00 -0.04 2.28 2.34 2rlkA8 PRO 14 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 2rlkA8 PRO 14 HG2 0.02 -0.06 0.16 -0.04 2.03 2.11 2rlkA8 PRO 14 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 2rlkA8 PRO 14 HD2 0.00 0.12 0.25 -0.04 3.68 4.02 2rlkA8 PRO 14 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 2rlkA8 GLU 15 H 0.02 0.15 0.03 -0.55 8.60 8.25 2rlkA8 GLU 15 HA 0.04 0.11 0.49 -0.75 4.29 4.17 2rlkA8 GLU 15 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 2rlkA8 GLU 15 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2rlkA8 GLU 15 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2rlkA8 GLU 15 HG3 0.03 0.00 -0.08 -0.04 2.34 2.25 2rlkA8 GLU 16 H 0.02 0.08 -0.27 -0.55 8.60 7.88 2rlkA8 GLU 16 HA 0.04 0.06 0.44 -0.75 4.29 4.08 2rlkA8 GLU 16 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.09 2rlkA8 GLU 16 HB3 -0.02 0.11 0.06 -0.04 1.99 2.09 2rlkA8 GLU 16 HG2 -0.05 0.01 -0.00 -0.04 2.34 2.26 2rlkA8 GLU 16 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2rlkA8 LEU 17 H 0.02 0.61 -0.16 -0.55 8.37 8.29 2rlkA8 LEU 17 HA -0.03 -0.02 0.30 -0.75 4.35 3.84 2rlkA8 LEU 17 HB2 0.04 0.02 -0.06 -0.04 1.64 1.60 2rlkA8 LEU 17 HB3 0.13 0.05 -0.02 -0.04 1.64 1.76 2rlkA8 LEU 17 HG 0.03 0.04 -0.13 -0.04 1.64 1.54 2rlkA8 LEU 17 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 2rlkA8 LEU 17 HD23 -0.10 0.02 -0.16 -0.04 0.89 0.61 2rlkA8 SER 18 H 0.10 0.41 -0.24 -0.55 8.46 8.19 2rlkA8 SER 18 HA 0.19 0.02 0.39 -0.75 4.49 4.34 2rlkA8 SER 18 HB2 0.07 0.15 0.19 -0.04 3.95 4.32 2rlkA8 SER 18 HB3 0.07 -0.03 0.03 -0.04 3.93 3.97 2rlkA8 ARG 19 H 0.09 0.36 -0.06 -0.55 8.46 8.30 2rlkA8 ARG 19 HA 0.07 0.01 0.45 -0.75 4.34 4.12 2rlkA8 ARG 19 HB2 0.08 0.08 0.21 -0.04 1.90 2.22 2rlkA8 ARG 19 HB3 0.08 -0.00 0.01 -0.04 1.80 1.84 2rlkA8 ARG 19 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 2rlkA8 ARG 19 HG3 0.05 -0.01 0.06 -0.04 1.67 1.73 2rlkA8 ARG 19 HD2 0.05 -0.07 0.06 -0.04 3.22 3.23 2rlkA8 ARG 19 HD3 0.05 0.07 0.05 -0.04 3.22 3.35 2rlkA8 TYR 20 H 0.18 0.65 -0.06 -0.55 8.29 8.50 2rlkA8 TYR 20 HA -0.00 -0.00 0.37 -0.75 4.56 4.17 2rlkA8 TYR 20 HB2 -0.05 -0.01 0.04 -0.04 3.06 3.00 2rlkA8 TYR 20 HB3 -0.13 0.06 0.09 -0.04 2.98 2.95 2rlkA8 TYR 20 HD2 -0.15 -0.01 -0.09 -0.04 7.15 6.86 2rlkA8 TYR 20 HE2 -0.08 0.07 -0.07 -0.04 6.85 6.73 2rlkA8 TYR 21 H 0.20 0.66 -0.06 -0.55 8.29 8.54 2rlkA8 TYR 21 HA 0.03 0.00 0.47 -0.75 4.56 4.31 2rlkA8 TYR 21 HB2 0.06 0.16 0.22 -0.04 3.06 3.47 2rlkA8 TYR 21 HB3 0.03 -0.05 0.00 -0.04 2.98 2.92 2rlkA8 TYR 21 HD2 0.05 -0.02 -0.03 -0.04 7.15 7.11 2rlkA8 TYR 21 HE2 0.05 -0.02 -0.00 -0.04 6.85 6.83 2rlkA8 ALA 22 H 0.15 0.57 -0.08 -0.55 8.40 8.49 2rlkA8 ALA 22 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 2rlkA8 ALA 22 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 2rlkA8 SER 23 H 0.01 0.48 -0.22 -0.55 8.46 8.19 2rlkA8 SER 23 HA 0.11 -0.04 0.37 -0.75 4.49 4.18 2rlkA8 SER 23 HB2 -0.28 0.20 0.11 -0.04 3.95 3.94 2rlkA8 SER 23 HB3 -0.09 -0.08 0.08 -0.04 3.93 3.80 2rlkA8 LEU 24 H -0.04 0.43 -0.24 -0.55 8.37 7.98 2rlkA8 LEU 24 HA -0.02 0.05 0.44 -0.75 4.35 4.06 2rlkA8 LEU 24 HB2 0.02 0.06 0.20 -0.04 1.64 1.88 2rlkA8 LEU 24 HB3 0.10 -0.01 0.20 -0.04 1.64 1.88 2rlkA8 LEU 24 HG 0.01 0.14 0.04 -0.04 1.64 1.78 2rlkA8 LEU 24 HD13 0.15 -0.02 0.04 -0.04 0.93 1.05 2rlkA8 LEU 24 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2rlkA8 ARG 25 H 0.07 0.35 -0.01 -0.55 8.46 8.32 2rlkA8 ARG 25 HA 0.06 0.00 0.46 -0.75 4.34 4.11 2rlkA8 ARG 25 HB2 0.04 -0.00 0.14 -0.04 1.90 2.03 2rlkA8 ARG 25 HB3 0.03 0.12 0.13 -0.04 1.80 2.04 2rlkA8 ARG 25 HG2 0.00 -0.00 0.01 -0.04 1.67 1.63 2rlkA8 ARG 25 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 2rlkA8 ARG 25 HD2 0.03 -0.01 0.06 -0.04 3.22 3.25 2rlkA8 ARG 25 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2rlkA8 HIS 26 H 0.14 0.46 -0.22 -0.55 8.41 8.25 2rlkA8 HIS 26 HA 0.01 -0.00 0.34 -0.75 4.63 4.22 2rlkA8 HIS 26 HB2 0.01 0.10 0.08 -0.04 3.26 3.42 2rlkA8 HIS 26 HB3 0.03 0.09 0.15 -0.04 3.20 3.43 2rlkA8 HIS 26 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.88 2rlkA8 HIS 26 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2rlkA8 TYR 27 H 0.20 0.62 0.00 -0.55 8.29 8.56 2rlkA8 TYR 27 HA -0.03 0.01 0.56 -0.75 4.56 4.34 2rlkA8 TYR 27 HB2 -0.06 -0.03 0.15 -0.04 3.06 3.08 2rlkA8 TYR 27 HB3 -0.02 0.15 0.19 -0.04 2.98 3.26 2rlkA8 TYR 27 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.01 2rlkA8 TYR 27 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 2rlkA8 LEU 28 H 0.18 0.54 -0.10 -0.55 8.37 8.44 2rlkA8 LEU 28 HA 0.07 -0.03 0.38 -0.75 4.35 4.02 2rlkA8 LEU 28 HB2 0.11 0.16 0.15 -0.04 1.64 2.02 2rlkA8 LEU 28 HB3 0.05 0.06 0.16 -0.04 1.64 1.88 2rlkA8 LEU 28 HG 0.08 -0.01 0.03 -0.04 1.64 1.70 2rlkA8 LEU 28 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2rlkA8 LEU 28 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 2rlkA8 ASN 29 H 0.03 0.69 -0.16 -0.55 8.53 8.55 2rlkA8 ASN 29 HA -0.01 0.02 0.30 -0.75 4.76 4.31 2rlkA8 ASN 29 HB2 0.03 0.07 0.14 -0.04 2.88 3.07 2rlkA8 ASN 29 HB3 0.05 0.12 0.06 -0.04 2.79 2.98 2rlkA8 ASN 29 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 2rlkA8 ASN 29 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 2rlkA8 LEU 30 H -0.15 0.50 -0.53 -0.55 8.37 7.64 2rlkA8 LEU 30 HA -0.10 -0.00 0.44 -0.75 4.35 3.94 2rlkA8 LEU 30 HB2 -0.30 0.04 0.19 -0.04 1.64 1.53 2rlkA8 LEU 30 HB3 -0.47 0.04 0.13 -0.04 1.64 1.30 2rlkA8 LEU 30 HG -0.13 -0.03 0.07 -0.04 1.64 1.50 2rlkA8 LEU 30 HD13 -0.24 -0.02 0.03 -0.04 0.93 0.66 2rlkA8 LEU 30 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.59 2rlkA8 VAL 31 H -0.15 0.53 0.01 -0.55 8.24 8.08 2rlkA8 VAL 31 HA -0.07 0.07 0.60 -0.75 4.13 3.97 2rlkA8 VAL 31 HB -0.09 -0.04 0.09 -0.04 2.12 2.04 2rlkA8 VAL 31 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 2rlkA8 VAL 31 HG23 -0.03 -0.02 0.09 -0.04 0.95 0.94 2rlkA8 THR 32 H -0.05 0.31 -0.62 -0.55 8.28 7.37 2rlkA8 THR 32 HA -0.02 0.05 0.74 -0.75 4.39 4.41 2rlkA8 THR 32 HB -0.01 -0.07 0.07 -0.04 4.32 4.26 2rlkA8 THR 32 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2rlkA8 ARG 33 H -0.02 0.20 -0.17 -0.55 8.46 7.92 2rlkA8 ARG 33 HA -0.01 0.17 0.82 -0.75 4.34 4.57 2rlkA8 ARG 33 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 2rlkA8 ARG 33 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 2rlkA8 ARG 33 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 2rlkA8 ARG 33 HG3 -0.03 0.23 -0.14 -0.04 1.67 1.69 2rlkA8 ARG 33 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2rlkA8 ARG 33 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 2rlkA8 GLN 34 H 0.00 0.16 -0.19 -0.55 8.47 7.90 2rlkA8 GLN 34 HA 0.02 0.05 0.55 -0.75 4.36 4.22 2rlkA8 GLN 34 HB2 0.03 -0.08 0.09 -0.04 2.15 2.15 2rlkA8 GLN 34 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2rlkA8 GLN 34 HG2 0.06 -0.06 -0.26 -0.04 2.40 2.10 2rlkA8 GLN 34 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 2rlkA8 GLN 34 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2rlkA8 GLN 34 HE22 0.01 0.09 0.03 -0.04 7.69 7.78 2rlkA8 ARG 35 H 0.06 0.10 0.11 -0.55 8.46 8.18 2rlkA8 ARG 35 HA 0.03 0.23 0.72 -0.75 4.34 4.57 2rlkA8 ARG 35 HB2 0.02 -0.01 0.17 -0.04 1.90 2.04 2rlkA8 ARG 35 HB3 0.02 0.10 -0.02 -0.04 1.80 1.85 2rlkA8 ARG 35 HG2 0.05 -0.04 -0.05 -0.04 1.67 1.59 2rlkA8 ARG 35 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 2rlkA8 ARG 35 HD2 0.02 0.08 0.04 -0.04 3.22 3.32 2rlkA8 ARG 35 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 2rlkA8 TYR 36 H 0.16 0.06 -0.24 -0.55 8.29 7.72 2rlkA8 TYR 36 HA -0.01 0.12 0.27 -0.75 4.56 4.18 2rlkA8 TYR 36 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.02 2rlkA8 TYR 36 HB3 -0.01 0.04 0.02 -0.04 2.98 2.99 2rlkA8 TYR 36 HD2 -0.00 -0.00 -0.00 -0.04 7.15 7.10 2rlkA8 TYR 36 HE2 -0.00 0.00 0.00 -0.04 6.85 6.81