============================================================================= 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 14.619 -5.994 -14.768 -99.200 -91.000 TYR 20 0.840 6.252 3.173 -3.947 -99.200 -91.000 TYR 21 0.840 5.200 1.489 3.339 -99.200 -91.000 HIS 26 0.900 -1.652 -6.170 -6.292 -99.200 -91.000 TYR 27 0.840 7.498 -8.121 -7.986 -99.200 -91.000 TYR 36 0.840 -1.890 -23.182 -2.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA1 TYR 1 HA -0.01 -0.01 0.23 -0.75 4.56 4.02 2rlkA1 TYR 1 HB2 -0.02 -0.08 0.04 -0.04 3.06 2.96 2rlkA1 TYR 1 HB3 -0.01 0.00 0.06 -0.04 2.98 3.00 2rlkA1 TYR 1 HD2 -0.01 -0.07 -0.08 -0.04 7.15 6.94 2rlkA1 TYR 1 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2rlkA1 PRO 2 HA 0.04 0.16 0.30 -0.51 4.44 4.43 2rlkA1 PRO 2 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2rlkA1 PRO 2 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2rlkA1 PRO 2 HG2 0.02 0.05 0.04 -0.04 2.03 2.09 2rlkA1 PRO 2 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 2rlkA1 PRO 2 HD2 0.13 0.09 0.17 -0.04 3.68 4.03 2rlkA1 PRO 2 HD3 0.09 0.14 0.18 -0.04 3.65 4.01 2rlkA1 ALA 3 H 0.22 0.08 -0.38 -0.55 8.40 7.78 2rlkA1 ALA 3 HA 0.11 -0.01 0.16 -0.75 4.34 3.84 2rlkA1 ALA 3 HB3 0.18 0.07 -0.13 -0.04 1.41 1.49 2rlkA1 LYS 4 H -0.15 0.02 -0.52 -0.55 8.42 7.22 2rlkA1 LYS 4 HA -0.72 0.18 0.72 -0.75 4.32 3.75 2rlkA1 LYS 4 HB2 -0.28 0.10 -0.14 -0.04 1.87 1.51 2rlkA1 LYS 4 HB3 -0.09 -0.09 -0.11 -0.04 1.79 1.45 2rlkA1 LYS 4 HG2 -0.05 0.18 -0.25 -0.04 1.46 1.30 2rlkA1 LYS 4 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 2rlkA1 LYS 4 HD2 0.09 -0.02 -0.03 -0.04 1.69 1.69 2rlkA1 LYS 4 HD3 0.14 0.00 -0.05 -0.04 1.68 1.73 2rlkA1 LYS 4 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.87 2rlkA1 LYS 4 HE3 0.02 0.04 -0.22 -0.04 2.99 2.79 2rlkA1 PRO 5 HA -0.03 -0.01 0.43 -0.51 4.44 4.33 2rlkA1 PRO 5 HB2 -0.20 0.09 -0.05 -0.04 2.28 2.08 2rlkA1 PRO 5 HB3 -0.11 -0.01 0.05 -0.04 2.02 1.91 2rlkA1 PRO 5 HG2 -0.18 0.01 0.03 -0.04 2.03 1.84 2rlkA1 PRO 5 HG3 -0.21 0.03 -0.01 -0.04 2.03 1.80 2rlkA1 PRO 5 HD2 -0.19 0.12 0.21 -0.04 3.68 3.78 2rlkA1 PRO 5 HD3 -0.21 0.16 0.14 -0.04 3.65 3.70 2rlkA1 GLU 6 H 0.05 0.06 0.16 -0.55 8.60 8.32 2rlkA1 GLU 6 HA 0.04 0.08 0.44 -0.75 4.29 4.10 2rlkA1 GLU 6 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 2rlkA1 GLU 6 HB3 0.03 0.07 -0.01 -0.04 1.99 2.04 2rlkA1 GLU 6 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 2rlkA1 GLU 6 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2rlkA1 ALA 7 H 0.06 0.04 0.14 -0.55 8.40 8.09 2rlkA1 ALA 7 HA 0.12 0.09 0.38 -0.75 4.34 4.18 2rlkA1 ALA 7 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 2rlkA1 PRO 8 HA -0.31 0.17 0.19 -0.51 4.44 3.99 2rlkA1 PRO 8 HB2 -0.36 -0.06 0.04 -0.04 2.28 1.86 2rlkA1 PRO 8 HB3 -0.83 0.05 0.04 -0.04 2.02 1.24 2rlkA1 PRO 8 HG2 -0.50 0.01 -0.10 -0.04 2.03 1.39 2rlkA1 PRO 8 HG3 -0.58 0.05 0.02 -0.04 2.03 1.48 2rlkA1 PRO 8 HD2 -0.40 0.06 0.15 -0.04 3.68 3.45 2rlkA1 PRO 8 HD3 0.07 0.17 0.10 -0.04 3.65 3.94 2rlkA1 GLY 9 H -0.20 0.25 0.12 -0.55 8.43 8.06 2rlkA1 GLY 9 HA2 -0.07 0.02 0.35 -0.51 4.01 3.80 2rlkA1 GLY 9 HA3 -0.06 0.15 0.55 -0.51 4.01 4.15 2rlkA1 GLU 10 H -0.04 0.22 0.08 -0.55 8.60 8.31 2rlkA1 GLU 10 HA -0.03 0.05 0.33 -0.75 4.29 3.88 2rlkA1 GLU 10 HB2 -0.07 0.11 -0.02 -0.04 2.09 2.06 2rlkA1 GLU 10 HB3 -0.04 0.03 0.17 -0.04 1.99 2.10 2rlkA1 GLU 10 HG2 -0.05 -0.03 -0.16 -0.04 2.34 2.05 2rlkA1 GLU 10 HG3 -0.05 0.04 -0.07 -0.04 2.34 2.23 2rlkA1 ASP 11 H -0.03 0.03 -0.23 -0.55 8.40 7.61 2rlkA1 ASP 11 HA -0.02 0.02 0.21 -0.75 4.63 4.08 2rlkA1 ASP 11 HB2 -0.03 0.16 0.07 -0.04 2.71 2.87 2rlkA1 ASP 11 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 2rlkA1 ALA 12 H -0.06 0.11 -0.32 -0.55 8.40 7.58 2rlkA1 ALA 12 HA -0.07 0.05 0.53 -0.75 4.34 4.10 2rlkA1 ALA 12 HB3 -0.14 -0.02 0.09 -0.04 1.41 1.29 2rlkA1 SER 13 H -0.04 0.10 0.18 -0.55 8.46 8.15 2rlkA1 SER 13 HA -0.01 0.20 0.57 -0.75 4.49 4.49 2rlkA1 SER 13 HB2 -0.01 -0.09 0.03 -0.04 3.95 3.84 2rlkA1 SER 13 HB3 -0.01 0.11 0.14 -0.04 3.93 4.12 2rlkA1 PRO 14 HA 0.03 0.16 -0.07 -0.51 4.44 4.04 2rlkA1 PRO 14 HB2 0.02 0.06 -0.01 -0.04 2.28 2.32 2rlkA1 PRO 14 HB3 0.02 0.09 0.09 -0.04 2.02 2.19 2rlkA1 PRO 14 HG2 0.01 -0.06 0.16 -0.04 2.03 2.10 2rlkA1 PRO 14 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2rlkA1 PRO 14 HD2 -0.00 0.12 0.26 -0.04 3.68 4.02 2rlkA1 PRO 14 HD3 0.01 0.26 0.23 -0.04 3.65 4.11 2rlkA1 GLU 15 H 0.01 0.15 0.01 -0.55 8.60 8.23 2rlkA1 GLU 15 HA 0.03 0.11 0.50 -0.75 4.29 4.18 2rlkA1 GLU 15 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 2rlkA1 GLU 15 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2rlkA1 GLU 15 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2rlkA1 GLU 15 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 2rlkA1 GLU 16 H 0.01 0.10 -0.23 -0.55 8.60 7.93 2rlkA1 GLU 16 HA 0.03 0.05 0.48 -0.75 4.29 4.10 2rlkA1 GLU 16 HB2 -0.03 0.11 0.12 -0.04 2.09 2.24 2rlkA1 GLU 16 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 2rlkA1 GLU 16 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.26 2rlkA1 GLU 16 HG3 -0.02 0.04 0.05 -0.04 2.34 2.36 2rlkA1 LEU 17 H 0.00 0.60 -0.17 -0.55 8.37 8.25 2rlkA1 LEU 17 HA -0.06 -0.01 0.31 -0.75 4.35 3.84 2rlkA1 LEU 17 HB2 0.03 0.01 -0.08 -0.04 1.64 1.56 2rlkA1 LEU 17 HB3 0.12 0.05 -0.02 -0.04 1.64 1.74 2rlkA1 LEU 17 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 2rlkA1 LEU 17 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2rlkA1 LEU 17 HD23 -0.11 0.03 -0.18 -0.04 0.89 0.59 2rlkA1 SER 18 H 0.09 0.41 -0.22 -0.55 8.46 8.21 2rlkA1 SER 18 HA 0.19 0.01 0.38 -0.75 4.49 4.31 2rlkA1 SER 18 HB2 0.06 0.12 0.20 -0.04 3.95 4.29 2rlkA1 SER 18 HB3 0.07 -0.03 0.03 -0.04 3.93 3.96 2rlkA1 ARG 19 H 0.08 0.39 -0.03 -0.55 8.46 8.34 2rlkA1 ARG 19 HA 0.04 0.01 0.44 -0.75 4.34 4.09 2rlkA1 ARG 19 HB2 0.07 0.06 0.18 -0.04 1.90 2.17 2rlkA1 ARG 19 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 2rlkA1 ARG 19 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 2rlkA1 ARG 19 HG3 0.04 0.11 0.12 -0.04 1.67 1.89 2rlkA1 ARG 19 HD2 0.02 0.00 0.01 -0.04 3.22 3.22 2rlkA1 ARG 19 HD3 0.02 -0.01 0.00 -0.04 3.22 3.18 2rlkA1 TYR 20 H 0.17 0.67 -0.06 -0.55 8.29 8.52 2rlkA1 TYR 20 HA -0.01 -0.00 0.37 -0.75 4.56 4.16 2rlkA1 TYR 20 HB2 -0.05 0.00 0.06 -0.04 3.06 3.03 2rlkA1 TYR 20 HB3 -0.12 0.06 0.08 -0.04 2.98 2.96 2rlkA1 TYR 20 HD2 -0.14 -0.01 -0.13 -0.04 7.15 6.84 2rlkA1 TYR 20 HE2 -0.07 0.06 -0.09 -0.04 6.85 6.71 2rlkA1 TYR 21 H 0.22 0.65 -0.07 -0.55 8.29 8.54 2rlkA1 TYR 21 HA 0.09 -0.01 0.46 -0.75 4.56 4.35 2rlkA1 TYR 21 HB2 0.07 0.18 0.22 -0.04 3.06 3.48 2rlkA1 TYR 21 HB3 0.05 -0.05 -0.01 -0.04 2.98 2.92 2rlkA1 TYR 21 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.11 2rlkA1 TYR 21 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.81 2rlkA1 ALA 22 H 0.14 0.53 -0.12 -0.55 8.40 8.41 2rlkA1 ALA 22 HA 0.07 -0.02 0.44 -0.75 4.34 4.08 2rlkA1 ALA 22 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 2rlkA1 SER 23 H -0.03 0.43 -0.20 -0.55 8.46 8.11 2rlkA1 SER 23 HA 0.01 -0.03 0.38 -0.75 4.49 4.10 2rlkA1 SER 23 HB2 -0.31 0.18 0.13 -0.04 3.95 3.91 2rlkA1 SER 23 HB3 -0.11 -0.06 0.09 -0.04 3.93 3.81 2rlkA1 LEU 24 H -0.02 0.41 -0.20 -0.55 8.37 8.01 2rlkA1 LEU 24 HA 0.03 0.05 0.46 -0.75 4.35 4.13 2rlkA1 LEU 24 HB2 0.06 0.05 0.18 -0.04 1.64 1.89 2rlkA1 LEU 24 HB3 0.15 0.03 0.19 -0.04 1.64 1.96 2rlkA1 LEU 24 HG 0.06 0.12 0.03 -0.04 1.64 1.81 2rlkA1 LEU 24 HD13 0.19 -0.03 0.02 -0.04 0.93 1.07 2rlkA1 LEU 24 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 2rlkA1 ARG 25 H 0.10 0.38 -0.03 -0.55 8.46 8.36 2rlkA1 ARG 25 HA 0.07 0.01 0.42 -0.75 4.34 4.09 2rlkA1 ARG 25 HB2 0.06 -0.01 0.12 -0.04 1.90 2.03 2rlkA1 ARG 25 HB3 0.08 0.12 0.12 -0.04 1.80 2.07 2rlkA1 ARG 25 HG2 0.04 0.01 -0.08 -0.04 1.67 1.60 2rlkA1 ARG 25 HG3 0.04 -0.03 0.07 -0.04 1.67 1.70 2rlkA1 ARG 25 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2rlkA1 ARG 25 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 2rlkA1 HIS 26 H 0.16 0.44 -0.24 -0.55 8.41 8.23 2rlkA1 HIS 26 HA 0.01 -0.01 0.40 -0.75 4.63 4.28 2rlkA1 HIS 26 HB2 0.02 0.11 0.11 -0.04 3.26 3.46 2rlkA1 HIS 26 HB3 0.03 0.09 0.17 -0.04 3.20 3.44 2rlkA1 HIS 26 HD2 0.02 0.01 -0.05 -0.04 6.97 6.91 2rlkA1 HIS 26 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2rlkA1 TYR 27 H 0.21 0.62 0.02 -0.55 8.29 8.59 2rlkA1 TYR 27 HA -0.03 0.01 0.51 -0.75 4.56 4.30 2rlkA1 TYR 27 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 2rlkA1 TYR 27 HB3 0.01 0.11 0.23 -0.04 2.98 3.28 2rlkA1 TYR 27 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.05 2rlkA1 TYR 27 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 2rlkA1 LEU 28 H 0.12 0.53 -0.08 -0.55 8.37 8.40 2rlkA1 LEU 28 HA -0.08 -0.00 0.36 -0.75 4.35 3.87 2rlkA1 LEU 28 HB2 0.10 0.00 0.10 -0.04 1.64 1.80 2rlkA1 LEU 28 HB3 0.05 0.07 0.17 -0.04 1.64 1.89 2rlkA1 LEU 28 HG 0.00 -0.04 0.02 -0.04 1.64 1.59 2rlkA1 LEU 28 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.90 2rlkA1 LEU 28 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 2rlkA1 ASN 29 H -0.07 0.56 -0.31 -0.55 8.53 8.17 2rlkA1 ASN 29 HA -0.06 -0.02 0.37 -0.75 4.76 4.29 2rlkA1 ASN 29 HB2 -0.07 0.07 0.15 -0.04 2.88 3.00 2rlkA1 ASN 29 HB3 -0.18 0.16 0.12 -0.04 2.79 2.86 2rlkA1 ASN 29 HD21 -0.14 0.02 -0.02 -0.04 7.03 6.85 2rlkA1 ASN 29 HD22 -0.05 -0.06 0.01 -0.04 7.74 7.59 2rlkA1 LEU 30 H -0.25 0.56 -0.27 -0.55 8.37 7.86 2rlkA1 LEU 30 HA -0.13 0.02 0.48 -0.75 4.35 3.96 2rlkA1 LEU 30 HB2 -0.23 -0.01 0.16 -0.04 1.64 1.53 2rlkA1 LEU 30 HB3 -0.42 0.13 0.12 -0.04 1.64 1.43 2rlkA1 LEU 30 HG -0.10 -0.04 0.10 -0.04 1.64 1.56 2rlkA1 LEU 30 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 2rlkA1 LEU 30 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 2rlkA1 VAL 31 H -0.22 0.44 -0.31 -0.55 8.24 7.60 2rlkA1 VAL 31 HA -0.10 0.05 0.51 -0.75 4.13 3.83 2rlkA1 VAL 31 HB -0.08 0.08 0.11 -0.04 2.12 2.19 2rlkA1 VAL 31 HG13 -0.03 -0.03 0.10 -0.04 0.97 0.97 2rlkA1 VAL 31 HG23 -0.27 0.01 -0.02 -0.04 0.95 0.63 2rlkA1 THR 32 H -0.08 0.37 -0.67 -0.55 8.28 7.35 2rlkA1 THR 32 HA -0.03 0.05 0.75 -0.75 4.39 4.41 2rlkA1 THR 32 HB -0.02 0.03 -0.12 -0.04 4.32 4.17 2rlkA1 THR 32 HG23 -0.03 0.04 0.08 -0.04 1.22 1.28 2rlkA1 ARG 33 H -0.03 0.21 -0.18 -0.55 8.46 7.90 2rlkA1 ARG 33 HA 0.05 0.16 0.82 -0.75 4.34 4.62 2rlkA1 ARG 33 HB2 0.01 -0.04 0.15 -0.04 1.90 1.97 2rlkA1 ARG 33 HB3 -0.01 0.09 -0.03 -0.04 1.80 1.81 2rlkA1 ARG 33 HG2 -0.04 0.23 -0.01 -0.04 1.67 1.81 2rlkA1 ARG 33 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.58 2rlkA1 ARG 33 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.19 2rlkA1 ARG 33 HD3 -0.03 0.03 0.05 -0.04 3.22 3.22 2rlkA1 GLN 34 H -0.04 0.15 -0.16 -0.55 8.47 7.87 2rlkA1 GLN 34 HA -0.11 0.04 0.40 -0.75 4.36 3.93 2rlkA1 GLN 34 HB2 -0.46 0.01 -0.05 -0.04 2.15 1.62 2rlkA1 GLN 34 HB3 -0.30 0.02 -0.02 -0.04 2.02 1.68 2rlkA1 GLN 34 HG2 -0.11 0.02 0.02 -0.04 2.40 2.29 2rlkA1 GLN 34 HG3 -0.08 -0.03 -0.01 -0.04 2.39 2.23 2rlkA1 GLN 34 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 2rlkA1 GLN 34 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2rlkA1 ARG 35 H -0.15 0.11 0.11 -0.55 8.46 7.98 2rlkA1 ARG 35 HA -0.04 0.08 0.46 -0.75 4.34 4.09 2rlkA1 ARG 35 HB2 -0.08 -0.01 0.22 -0.04 1.90 1.99 2rlkA1 ARG 35 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 2rlkA1 ARG 35 HG2 -0.06 -0.03 0.12 -0.04 1.67 1.65 2rlkA1 ARG 35 HG3 -0.04 -0.00 0.06 -0.04 1.67 1.65 2rlkA1 ARG 35 HD2 -0.03 0.09 -0.05 -0.04 3.22 3.19 2rlkA1 ARG 35 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 2rlkA1 TYR 36 H 0.07 0.35 0.19 -0.55 8.29 8.35 2rlkA1 TYR 36 HA -0.01 0.14 0.47 -0.75 4.56 4.41 2rlkA1 TYR 36 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 2rlkA1 TYR 36 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.97 2rlkA1 TYR 36 HD2 -0.01 0.05 -0.01 -0.04 7.15 7.14 2rlkA1 TYR 36 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77