============================================================================= 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 12.610 -6.767 -15.303 -99.200 -91.000 TYR 20 0.840 7.318 1.113 -0.769 -99.200 -91.000 TYR 21 0.840 4.007 1.089 4.265 -99.200 -91.000 HIS 26 0.900 -0.347 -6.391 -7.742 -99.200 -91.000 TYR 27 0.840 8.330 -9.449 -6.000 -99.200 -91.000 TYR 36 0.840 3.332 -25.834 3.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA20 TYR 1 HA 0.01 -0.01 0.21 -0.75 4.56 4.01 2rlkA20 TYR 1 HB2 -0.00 -0.10 0.05 -0.04 3.06 2.97 2rlkA20 TYR 1 HB3 0.00 -0.00 0.07 -0.04 2.98 3.00 2rlkA20 TYR 1 HD2 0.00 -0.05 -0.08 -0.04 7.15 6.98 2rlkA20 TYR 1 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2rlkA20 PRO 2 HA 0.19 0.19 0.36 -0.51 4.44 4.67 2rlkA20 PRO 2 HB2 -0.42 0.01 0.03 -0.04 2.28 1.85 2rlkA20 PRO 2 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2rlkA20 PRO 2 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.98 2rlkA20 PRO 2 HG3 -0.04 0.05 0.06 -0.04 2.03 2.07 2rlkA20 PRO 2 HD2 0.13 0.09 0.19 -0.04 3.68 4.04 2rlkA20 PRO 2 HD3 0.08 0.15 0.17 -0.04 3.65 4.01 2rlkA20 ALA 3 H 0.22 0.09 -0.19 -0.55 8.40 7.97 2rlkA20 ALA 3 HA 0.16 -0.01 0.20 -0.75 4.34 3.93 2rlkA20 ALA 3 HB3 0.23 0.04 -0.17 -0.04 1.41 1.48 2rlkA20 LYS 4 H -0.09 -0.07 -0.53 -0.55 8.42 7.17 2rlkA20 LYS 4 HA -0.07 0.17 0.53 -0.75 4.32 4.19 2rlkA20 LYS 4 HB2 -0.53 -0.02 -0.05 -0.04 1.87 1.22 2rlkA20 LYS 4 HB3 -0.20 -0.04 -0.09 -0.04 1.79 1.43 2rlkA20 LYS 4 HG2 -0.14 0.07 0.00 -0.04 1.46 1.35 2rlkA20 LYS 4 HG3 -0.19 0.03 0.06 -0.04 1.46 1.31 2rlkA20 LYS 4 HD2 -0.15 0.01 0.05 -0.04 1.69 1.55 2rlkA20 LYS 4 HD3 -1.13 -0.00 -0.00 -0.04 1.68 0.50 2rlkA20 LYS 4 HE2 -0.16 -0.03 -0.01 -0.04 2.99 2.74 2rlkA20 LYS 4 HE3 -0.27 -0.04 -0.04 -0.04 2.99 2.60 2rlkA20 PRO 5 HA 0.03 -0.01 0.36 -0.51 4.44 4.32 2rlkA20 PRO 5 HB2 0.18 0.11 -0.04 -0.04 2.28 2.49 2rlkA20 PRO 5 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 2rlkA20 PRO 5 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 2rlkA20 PRO 5 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 2rlkA20 PRO 5 HD2 -0.06 0.08 0.16 -0.04 3.68 3.83 2rlkA20 PRO 5 HD3 -0.01 0.22 0.23 -0.04 3.65 4.05 2rlkA20 GLU 6 H 0.03 0.04 0.13 -0.55 8.60 8.26 2rlkA20 GLU 6 HA 0.04 0.14 0.58 -0.75 4.29 4.30 2rlkA20 GLU 6 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 2rlkA20 GLU 6 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 2rlkA20 GLU 6 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2rlkA20 GLU 6 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 2rlkA20 ALA 7 H -0.04 0.04 0.12 -0.55 8.40 7.97 2rlkA20 ALA 7 HA -0.81 0.10 0.41 -0.75 4.34 3.30 2rlkA20 ALA 7 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.30 2rlkA20 PRO 8 HA -0.24 0.14 0.22 -0.51 4.44 4.05 2rlkA20 PRO 8 HB2 -0.19 0.02 -0.02 -0.04 2.28 2.05 2rlkA20 PRO 8 HB3 -0.30 0.03 0.02 -0.04 2.02 1.73 2rlkA20 PRO 8 HG2 -0.33 0.04 -0.10 -0.04 2.03 1.59 2rlkA20 PRO 8 HG3 -0.48 0.02 -0.00 -0.04 2.03 1.52 2rlkA20 PRO 8 HD2 -0.92 0.06 0.15 -0.04 3.68 2.93 2rlkA20 PRO 8 HD3 -1.89 0.17 0.12 -0.04 3.65 2.01 2rlkA20 GLY 9 H -0.11 0.07 0.13 -0.55 8.43 7.98 2rlkA20 GLY 9 HA2 -0.08 0.11 0.51 -0.51 4.01 4.05 2rlkA20 GLY 9 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 2rlkA20 GLU 10 H -0.06 0.21 0.18 -0.55 8.60 8.38 2rlkA20 GLU 10 HA -0.05 0.13 0.42 -0.75 4.29 4.03 2rlkA20 GLU 10 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 2rlkA20 GLU 10 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 2rlkA20 GLU 10 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 2rlkA20 GLU 10 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 2rlkA20 ASP 11 H -0.03 -0.01 -0.43 -0.55 8.40 7.38 2rlkA20 ASP 11 HA -0.02 0.23 0.73 -0.75 4.63 4.82 2rlkA20 ASP 11 HB2 -0.02 -0.03 -0.04 -0.04 2.71 2.58 2rlkA20 ASP 11 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 2rlkA20 ALA 12 H -0.04 0.53 -0.37 -0.55 8.40 7.98 2rlkA20 ALA 12 HA -0.02 0.03 0.62 -0.75 4.34 4.21 2rlkA20 ALA 12 HB3 -0.05 -0.05 0.10 -0.04 1.41 1.36 2rlkA20 SER 13 H -0.01 0.07 0.16 -0.55 8.46 8.14 2rlkA20 SER 13 HA 0.00 0.22 0.62 -0.75 4.49 4.58 2rlkA20 SER 13 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2rlkA20 SER 13 HB3 0.01 -0.06 0.06 -0.04 3.93 3.89 2rlkA20 PRO 14 HA 0.03 0.17 0.01 -0.51 4.44 4.14 2rlkA20 PRO 14 HB2 0.03 0.05 -0.02 -0.04 2.28 2.31 2rlkA20 PRO 14 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2rlkA20 PRO 14 HG2 0.02 -0.07 0.15 -0.04 2.03 2.09 2rlkA20 PRO 14 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 2rlkA20 PRO 14 HD2 0.01 0.11 0.27 -0.04 3.68 4.03 2rlkA20 PRO 14 HD3 0.02 0.26 0.18 -0.04 3.65 4.07 2rlkA20 GLU 15 H 0.02 0.16 -0.06 -0.55 8.60 8.18 2rlkA20 GLU 15 HA 0.04 0.11 0.54 -0.75 4.29 4.23 2rlkA20 GLU 15 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 2rlkA20 GLU 15 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2rlkA20 GLU 15 HG2 0.02 0.03 0.01 -0.04 2.34 2.37 2rlkA20 GLU 15 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 2rlkA20 GLU 16 H 0.02 0.29 -0.37 -0.55 8.60 8.00 2rlkA20 GLU 16 HA 0.03 0.05 0.41 -0.75 4.29 4.02 2rlkA20 GLU 16 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 2rlkA20 GLU 16 HB3 -0.01 0.19 0.08 -0.04 1.99 2.21 2rlkA20 GLU 16 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2rlkA20 GLU 16 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.20 2rlkA20 LEU 17 H 0.03 0.28 -0.21 -0.55 8.37 7.93 2rlkA20 LEU 17 HA -0.04 0.03 0.34 -0.75 4.35 3.92 2rlkA20 LEU 17 HB2 0.08 0.13 0.15 -0.04 1.64 1.95 2rlkA20 LEU 17 HB3 0.20 0.01 0.01 -0.04 1.64 1.81 2rlkA20 LEU 17 HG 0.06 0.01 -0.03 -0.04 1.64 1.65 2rlkA20 LEU 17 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 2rlkA20 LEU 17 HD23 -0.02 -0.01 -0.22 -0.04 0.89 0.59 2rlkA20 SER 18 H 0.11 0.32 -0.30 -0.55 8.46 8.05 2rlkA20 SER 18 HA 0.24 0.01 0.40 -0.75 4.49 4.38 2rlkA20 SER 18 HB2 0.09 0.01 0.14 -0.04 3.95 4.15 2rlkA20 SER 18 HB3 0.08 0.15 0.18 -0.04 3.93 4.29 2rlkA20 ARG 19 H 0.08 0.36 -0.07 -0.55 8.46 8.28 2rlkA20 ARG 19 HA 0.06 0.00 0.39 -0.75 4.34 4.04 2rlkA20 ARG 19 HB2 0.05 0.01 0.15 -0.04 1.90 2.07 2rlkA20 ARG 19 HB3 0.06 0.09 0.16 -0.04 1.80 2.07 2rlkA20 ARG 19 HG2 0.05 0.02 -0.08 -0.04 1.67 1.62 2rlkA20 ARG 19 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 2rlkA20 ARG 19 HD2 0.04 -0.02 0.01 -0.04 3.22 3.20 2rlkA20 ARG 19 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.22 2rlkA20 TYR 20 H 0.13 0.55 -0.14 -0.55 8.29 8.28 2rlkA20 TYR 20 HA -0.03 0.02 0.42 -0.75 4.56 4.22 2rlkA20 TYR 20 HB2 -0.09 -0.03 0.06 -0.04 3.06 2.95 2rlkA20 TYR 20 HB3 -0.21 0.11 0.14 -0.04 2.98 2.99 2rlkA20 TYR 20 HD2 -0.39 0.01 -0.09 -0.04 7.15 6.64 2rlkA20 TYR 20 HE2 -0.15 0.11 -0.30 -0.04 6.85 6.47 2rlkA20 TYR 21 H 0.08 0.63 0.00 -0.55 8.29 8.45 2rlkA20 TYR 21 HA -0.14 -0.00 0.45 -0.75 4.56 4.11 2rlkA20 TYR 21 HB2 0.04 0.11 0.22 -0.04 3.06 3.40 2rlkA20 TYR 21 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 2rlkA20 TYR 21 HD2 0.06 -0.02 -0.09 -0.04 7.15 7.06 2rlkA20 TYR 21 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.84 2rlkA20 ALA 22 H 0.11 0.64 -0.04 -0.55 8.40 8.56 2rlkA20 ALA 22 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 2rlkA20 ALA 22 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2rlkA20 SER 23 H -0.02 0.50 -0.18 -0.55 8.46 8.21 2rlkA20 SER 23 HA 0.11 -0.02 0.45 -0.75 4.49 4.28 2rlkA20 SER 23 HB2 0.02 -0.06 0.12 -0.04 3.95 4.00 2rlkA20 SER 23 HB3 0.00 0.13 0.17 -0.04 3.93 4.20 2rlkA20 LEU 24 H -0.18 0.50 -0.19 -0.55 8.37 7.95 2rlkA20 LEU 24 HA -0.09 0.03 0.48 -0.75 4.35 4.03 2rlkA20 LEU 24 HB2 -0.35 0.11 0.18 -0.04 1.64 1.54 2rlkA20 LEU 24 HB3 -0.03 0.04 0.20 -0.04 1.64 1.81 2rlkA20 LEU 24 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 2rlkA20 LEU 24 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2rlkA20 LEU 24 HD23 -0.14 -0.00 0.02 -0.04 0.89 0.73 2rlkA20 ARG 25 H 0.02 0.40 -0.03 -0.55 8.46 8.30 2rlkA20 ARG 25 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 2rlkA20 ARG 25 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 2rlkA20 ARG 25 HB3 0.02 0.15 0.12 -0.04 1.80 2.05 2rlkA20 ARG 25 HG2 0.01 0.01 -0.09 -0.04 1.67 1.55 2rlkA20 ARG 25 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2rlkA20 ARG 25 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2rlkA20 ARG 25 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 2rlkA20 HIS 26 H 0.12 0.33 -0.37 -0.55 8.41 7.95 2rlkA20 HIS 26 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2rlkA20 HIS 26 HB2 0.01 0.05 0.16 -0.04 3.26 3.44 2rlkA20 HIS 26 HB3 0.03 0.16 0.15 -0.04 3.20 3.50 2rlkA20 HIS 26 HD2 0.02 -0.02 0.01 -0.04 6.97 6.93 2rlkA20 HIS 26 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 2rlkA20 TYR 27 H 0.20 0.46 -0.10 -0.55 8.29 8.31 2rlkA20 TYR 27 HA -0.02 0.04 0.56 -0.75 4.56 4.39 2rlkA20 TYR 27 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 2rlkA20 TYR 27 HB3 -0.01 0.13 0.21 -0.04 2.98 3.27 2rlkA20 TYR 27 HD2 -0.01 0.05 -0.05 -0.04 7.15 7.11 2rlkA20 TYR 27 HE2 -0.00 0.00 0.03 -0.04 6.85 6.84 2rlkA20 LEU 28 H 0.18 0.45 -0.04 -0.55 8.37 8.42 2rlkA20 LEU 28 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 2rlkA20 LEU 28 HB2 0.12 -0.01 0.09 -0.04 1.64 1.80 2rlkA20 LEU 28 HB3 0.06 0.10 0.16 -0.04 1.64 1.92 2rlkA20 LEU 28 HG 0.01 0.03 -0.12 -0.04 1.64 1.51 2rlkA20 LEU 28 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 2rlkA20 LEU 28 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2rlkA20 ASN 29 H 0.03 0.58 -0.29 -0.55 8.53 8.30 2rlkA20 ASN 29 HA -0.01 0.01 0.40 -0.75 4.76 4.40 2rlkA20 ASN 29 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 2rlkA20 ASN 29 HB3 0.08 0.16 0.14 -0.04 2.79 3.13 2rlkA20 ASN 29 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 2rlkA20 ASN 29 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 2rlkA20 LEU 30 H -0.08 0.39 -0.13 -0.55 8.37 8.00 2rlkA20 LEU 30 HA -0.06 0.00 0.42 -0.75 4.35 3.96 2rlkA20 LEU 30 HB2 -0.08 -0.01 0.17 -0.04 1.64 1.69 2rlkA20 LEU 30 HB3 -0.26 0.16 0.21 -0.04 1.64 1.70 2rlkA20 LEU 30 HG -0.09 -0.02 0.03 -0.04 1.64 1.52 2rlkA20 LEU 30 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2rlkA20 LEU 30 HD23 -0.05 -0.02 0.06 -0.04 0.89 0.83 2rlkA20 VAL 31 H -0.29 0.42 -0.22 -0.55 8.24 7.60 2rlkA20 VAL 31 HA -0.14 0.04 0.51 -0.75 4.13 3.79 2rlkA20 VAL 31 HB -0.12 -0.09 0.17 -0.04 2.12 2.04 2rlkA20 VAL 31 HG13 -0.50 0.01 -0.02 -0.04 0.97 0.42 2rlkA20 VAL 31 HG23 -0.18 0.02 0.02 -0.04 0.95 0.76 2rlkA20 THR 32 H -0.07 0.47 -0.77 -0.55 8.28 7.36 2rlkA20 THR 32 HA -0.03 -0.01 0.83 -0.75 4.39 4.43 2rlkA20 THR 32 HB -0.00 -0.12 0.07 -0.04 4.32 4.22 2rlkA20 THR 32 HG23 -0.02 -0.03 -0.17 -0.04 1.22 0.95 2rlkA20 ARG 33 H -0.02 0.16 -0.04 -0.55 8.46 8.01 2rlkA20 ARG 33 HA -0.01 0.20 0.80 -0.75 4.34 4.57 2rlkA20 ARG 33 HB2 -0.01 -0.05 0.17 -0.04 1.90 1.97 2rlkA20 ARG 33 HB3 -0.02 0.14 -0.08 -0.04 1.80 1.81 2rlkA20 ARG 33 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 2rlkA20 ARG 33 HG3 -0.02 -0.07 0.05 -0.04 1.67 1.59 2rlkA20 ARG 33 HD2 -0.02 -0.07 0.04 -0.04 3.22 3.13 2rlkA20 ARG 33 HD3 -0.03 0.16 0.02 -0.04 3.22 3.33 2rlkA20 GLN 34 H 0.01 0.21 -0.05 -0.55 8.47 8.09 2rlkA20 GLN 34 HA 0.02 0.20 0.83 -0.75 4.36 4.65 2rlkA20 GLN 34 HB2 0.02 0.04 0.05 -0.04 2.15 2.23 2rlkA20 GLN 34 HB3 0.05 -0.14 0.11 -0.04 2.02 2.00 2rlkA20 GLN 34 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 2rlkA20 GLN 34 HG3 -0.01 0.02 -0.20 -0.04 2.39 2.16 2rlkA20 GLN 34 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.93 2rlkA20 GLN 34 HE22 -0.07 -0.00 0.00 -0.04 7.69 7.58 2rlkA20 ARG 35 H 0.05 0.14 0.09 -0.55 8.46 8.18 2rlkA20 ARG 35 HA 0.03 0.23 0.73 -0.75 4.34 4.58 2rlkA20 ARG 35 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 2rlkA20 ARG 35 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 2rlkA20 ARG 35 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 2rlkA20 ARG 35 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 2rlkA20 ARG 35 HD2 0.08 -0.03 -0.20 -0.04 3.22 3.03 2rlkA20 ARG 35 HD3 0.05 0.01 -0.10 -0.04 3.22 3.14 2rlkA20 TYR 36 H 0.15 0.05 -0.27 -0.55 8.29 7.67 2rlkA20 TYR 36 HA -0.00 0.15 0.41 -0.75 4.56 4.36 2rlkA20 TYR 36 HB2 -0.01 -0.03 0.04 -0.04 3.06 3.02 2rlkA20 TYR 36 HB3 -0.00 0.04 0.03 -0.04 2.98 3.01 2rlkA20 TYR 36 HD2 -0.00 0.00 0.00 -0.04 7.15 7.11 2rlkA20 TYR 36 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.81