============================================================================= 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 13.300 -1.898 -11.043 -99.200 -91.000 TYR 20 0.840 7.395 1.142 -0.706 -99.200 -91.000 TYR 21 0.840 4.157 0.870 4.435 -99.200 -91.000 HIS 26 0.900 -1.208 -4.256 -4.610 -99.200 -91.000 TYR 27 0.840 7.882 -8.909 -7.030 -99.200 -91.000 TYR 36 0.840 0.436 -29.917 -2.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA13 TYR 1 HA 0.02 -0.02 0.21 -0.75 4.56 4.01 2rlkA13 TYR 1 HB2 0.01 -0.10 0.04 -0.04 3.06 2.96 2rlkA13 TYR 1 HB3 0.01 -0.02 0.06 -0.04 2.98 2.98 2rlkA13 TYR 1 HD2 -0.01 0.03 -0.16 -0.04 7.15 6.96 2rlkA13 TYR 1 HE2 -0.02 0.13 -0.13 -0.04 6.85 6.79 2rlkA13 PRO 2 HA 0.14 0.14 0.44 -0.51 4.44 4.65 2rlkA13 PRO 2 HB2 0.18 0.02 0.01 -0.04 2.28 2.44 2rlkA13 PRO 2 HB3 0.11 0.00 0.08 -0.04 2.02 2.17 2rlkA13 PRO 2 HG2 0.13 0.01 -0.02 -0.04 2.03 2.11 2rlkA13 PRO 2 HG3 0.09 0.02 0.04 -0.04 2.03 2.14 2rlkA13 PRO 2 HD2 0.16 0.06 0.17 -0.04 3.68 4.03 2rlkA13 PRO 2 HD3 0.12 0.11 0.14 -0.04 3.65 3.99 2rlkA13 ALA 3 H 0.23 -0.02 -0.33 -0.55 8.40 7.73 2rlkA13 ALA 3 HA -0.10 0.01 0.27 -0.75 4.34 3.78 2rlkA13 ALA 3 HB3 -0.24 0.02 -0.00 -0.04 1.41 1.14 2rlkA13 LYS 4 H -0.58 -0.01 0.10 -0.55 8.42 7.37 2rlkA13 LYS 4 HA -0.24 0.11 0.41 -0.75 4.32 3.84 2rlkA13 LYS 4 HB2 -0.29 -0.10 0.08 -0.04 1.87 1.53 2rlkA13 LYS 4 HB3 -0.15 0.13 -0.03 -0.04 1.79 1.70 2rlkA13 LYS 4 HG2 -0.28 0.06 0.09 -0.04 1.46 1.29 2rlkA13 LYS 4 HG3 -0.81 -0.06 0.06 -0.04 1.46 0.61 2rlkA13 LYS 4 HD2 -0.13 0.02 0.04 -0.04 1.69 1.58 2rlkA13 LYS 4 HD3 -0.01 0.12 0.15 -0.04 1.68 1.90 2rlkA13 LYS 4 HE2 -0.10 -0.03 0.02 -0.04 2.99 2.84 2rlkA13 LYS 4 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.90 2rlkA13 PRO 5 HA 0.10 0.07 0.33 -0.51 4.44 4.43 2rlkA13 PRO 5 HB2 0.18 0.09 -0.03 -0.04 2.28 2.48 2rlkA13 PRO 5 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 2rlkA13 PRO 5 HG2 -0.12 0.02 -0.02 -0.04 2.03 1.87 2rlkA13 PRO 5 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.94 2rlkA13 PRO 5 HD2 -0.11 0.04 0.12 -0.04 3.68 3.68 2rlkA13 PRO 5 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 2rlkA13 GLU 6 H 0.11 0.06 0.13 -0.55 8.60 8.35 2rlkA13 GLU 6 HA 0.09 0.13 0.53 -0.75 4.29 4.28 2rlkA13 GLU 6 HB2 0.11 0.01 0.11 -0.04 2.09 2.28 2rlkA13 GLU 6 HB3 0.02 0.01 0.01 -0.04 1.99 2.00 2rlkA13 GLU 6 HG2 -0.00 -0.08 0.10 -0.04 2.34 2.32 2rlkA13 GLU 6 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2rlkA13 ALA 7 H -0.03 0.04 0.12 -0.55 8.40 7.99 2rlkA13 ALA 7 HA -0.84 0.10 0.46 -0.75 4.34 3.30 2rlkA13 ALA 7 HB3 -0.16 -0.00 0.08 -0.04 1.41 1.29 2rlkA13 PRO 8 HA -0.22 0.14 0.26 -0.51 4.44 4.12 2rlkA13 PRO 8 HB2 -0.16 0.01 -0.01 -0.04 2.28 2.07 2rlkA13 PRO 8 HB3 -0.27 0.04 0.02 -0.04 2.02 1.77 2rlkA13 PRO 8 HG2 -0.30 0.04 -0.12 -0.04 2.03 1.60 2rlkA13 PRO 8 HG3 -0.40 0.01 -0.01 -0.04 2.03 1.59 2rlkA13 PRO 8 HD2 -0.96 0.06 0.15 -0.04 3.68 2.89 2rlkA13 PRO 8 HD3 -1.77 0.16 0.12 -0.04 3.65 2.12 2rlkA13 GLY 9 H -0.09 0.07 0.12 -0.55 8.43 7.98 2rlkA13 GLY 9 HA2 -0.07 0.11 0.53 -0.51 4.01 4.07 2rlkA13 GLY 9 HA3 -0.05 -0.01 0.28 -0.51 4.01 3.73 2rlkA13 GLU 10 H -0.05 0.20 0.17 -0.55 8.60 8.37 2rlkA13 GLU 10 HA -0.04 0.13 0.44 -0.75 4.29 4.07 2rlkA13 GLU 10 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 2rlkA13 GLU 10 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 2rlkA13 GLU 10 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 2rlkA13 GLU 10 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 2rlkA13 ASP 11 H -0.03 -0.00 -0.35 -0.55 8.40 7.47 2rlkA13 ASP 11 HA -0.01 0.21 0.66 -0.75 4.63 4.74 2rlkA13 ASP 11 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 2rlkA13 ASP 11 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 2rlkA13 ALA 12 H -0.03 0.51 -0.45 -0.55 8.40 7.88 2rlkA13 ALA 12 HA -0.02 0.03 0.63 -0.75 4.34 4.23 2rlkA13 ALA 12 HB3 -0.04 -0.05 0.09 -0.04 1.41 1.37 2rlkA13 SER 13 H -0.00 0.08 0.16 -0.55 8.46 8.15 2rlkA13 SER 13 HA 0.01 0.22 0.59 -0.75 4.49 4.56 2rlkA13 SER 13 HB2 0.01 -0.04 0.16 -0.04 3.95 4.03 2rlkA13 SER 13 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 2rlkA13 PRO 14 HA 0.04 0.17 0.00 -0.51 4.44 4.14 2rlkA13 PRO 14 HB2 0.03 0.05 -0.02 -0.04 2.28 2.29 2rlkA13 PRO 14 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2rlkA13 PRO 14 HG2 0.02 -0.05 0.14 -0.04 2.03 2.09 2rlkA13 PRO 14 HG3 0.01 0.10 0.09 -0.04 2.03 2.20 2rlkA13 PRO 14 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2rlkA13 PRO 14 HD3 0.02 0.27 0.18 -0.04 3.65 4.07 2rlkA13 GLU 15 H 0.03 0.15 -0.11 -0.55 8.60 8.12 2rlkA13 GLU 15 HA 0.04 0.12 0.60 -0.75 4.29 4.29 2rlkA13 GLU 15 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 2rlkA13 GLU 15 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2rlkA13 GLU 15 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 2rlkA13 GLU 15 HG3 0.03 0.00 -0.06 -0.04 2.34 2.27 2rlkA13 GLU 16 H 0.03 0.25 -0.28 -0.55 8.60 8.05 2rlkA13 GLU 16 HA 0.04 0.05 0.39 -0.75 4.29 4.02 2rlkA13 GLU 16 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 2rlkA13 GLU 16 HB3 0.01 0.18 0.09 -0.04 1.99 2.22 2rlkA13 GLU 16 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 2rlkA13 GLU 16 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2rlkA13 LEU 17 H 0.05 0.31 -0.23 -0.55 8.37 7.96 2rlkA13 LEU 17 HA 0.08 0.03 0.34 -0.75 4.35 4.04 2rlkA13 LEU 17 HB2 0.09 0.07 0.11 -0.04 1.64 1.87 2rlkA13 LEU 17 HB3 0.22 0.02 0.01 -0.04 1.64 1.85 2rlkA13 LEU 17 HG 0.08 0.02 -0.04 -0.04 1.64 1.66 2rlkA13 LEU 17 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2rlkA13 LEU 17 HD23 0.00 -0.00 -0.23 -0.04 0.89 0.62 2rlkA13 SER 18 H 0.12 0.32 -0.28 -0.55 8.46 8.07 2rlkA13 SER 18 HA 0.19 0.01 0.35 -0.75 4.49 4.29 2rlkA13 SER 18 HB2 0.07 0.03 0.16 -0.04 3.95 4.17 2rlkA13 SER 18 HB3 0.07 0.10 0.16 -0.04 3.93 4.22 2rlkA13 ARG 19 H 0.09 0.39 -0.09 -0.55 8.46 8.30 2rlkA13 ARG 19 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 2rlkA13 ARG 19 HB2 0.07 0.13 0.21 -0.04 1.90 2.27 2rlkA13 ARG 19 HB3 0.05 -0.00 0.03 -0.04 1.80 1.84 2rlkA13 ARG 19 HG2 0.05 -0.01 0.05 -0.04 1.67 1.72 2rlkA13 ARG 19 HG3 0.05 0.00 0.08 -0.04 1.67 1.76 2rlkA13 ARG 19 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 2rlkA13 ARG 19 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.16 2rlkA13 TYR 20 H 0.15 0.55 -0.12 -0.55 8.29 8.32 2rlkA13 TYR 20 HA -0.06 0.01 0.37 -0.75 4.56 4.13 2rlkA13 TYR 20 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 2rlkA13 TYR 20 HB3 -0.13 0.12 0.16 -0.04 2.98 3.09 2rlkA13 TYR 20 HD2 -0.36 0.01 -0.09 -0.04 7.15 6.67 2rlkA13 TYR 20 HE2 -0.24 0.10 -0.33 -0.04 6.85 6.33 2rlkA13 TYR 21 H 0.15 0.59 -0.04 -0.55 8.29 8.44 2rlkA13 TYR 21 HA -0.20 -0.00 0.42 -0.75 4.56 4.03 2rlkA13 TYR 21 HB2 0.01 0.12 0.19 -0.04 3.06 3.34 2rlkA13 TYR 21 HB3 -0.03 -0.04 0.00 -0.04 2.98 2.86 2rlkA13 TYR 21 HD2 0.04 0.03 -0.09 -0.04 7.15 7.09 2rlkA13 TYR 21 HE2 0.06 -0.03 -0.02 -0.04 6.85 6.82 2rlkA13 ALA 22 H 0.01 0.60 -0.06 -0.55 8.40 8.40 2rlkA13 ALA 22 HA -0.17 -0.02 0.48 -0.75 4.34 3.87 2rlkA13 ALA 22 HB3 -0.09 0.03 0.12 -0.04 1.41 1.42 2rlkA13 SER 23 H -0.27 0.60 -0.06 -0.55 8.46 8.18 2rlkA13 SER 23 HA -0.28 -0.05 0.36 -0.75 4.49 3.76 2rlkA13 SER 23 HB2 -0.26 0.19 0.15 -0.04 3.95 3.99 2rlkA13 SER 23 HB3 -0.07 -0.04 0.09 -0.04 3.93 3.87 2rlkA13 LEU 24 H -0.34 0.45 -0.31 -0.55 8.37 7.62 2rlkA13 LEU 24 HA -0.14 0.01 0.44 -0.75 4.35 3.90 2rlkA13 LEU 24 HB2 -0.34 0.09 0.19 -0.04 1.64 1.54 2rlkA13 LEU 24 HB3 -0.09 0.03 0.17 -0.04 1.64 1.71 2rlkA13 LEU 24 HG -0.15 0.01 0.05 -0.04 1.64 1.50 2rlkA13 LEU 24 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2rlkA13 LEU 24 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2rlkA13 ARG 25 H -0.11 0.39 -0.02 -0.55 8.46 8.16 2rlkA13 ARG 25 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 2rlkA13 ARG 25 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 2rlkA13 ARG 25 HB3 0.02 0.09 0.13 -0.04 1.80 1.99 2rlkA13 ARG 25 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2rlkA13 ARG 25 HG3 0.03 -0.02 0.01 -0.04 1.67 1.66 2rlkA13 ARG 25 HD2 0.12 0.03 -0.15 -0.04 3.22 3.18 2rlkA13 ARG 25 HD3 0.07 -0.04 -0.09 -0.04 3.22 3.12 2rlkA13 HIS 26 H -0.12 0.51 -0.14 -0.55 8.41 8.11 2rlkA13 HIS 26 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 2rlkA13 HIS 26 HB2 0.03 0.12 0.18 -0.04 3.26 3.55 2rlkA13 HIS 26 HB3 0.03 -0.03 0.02 -0.04 3.20 3.18 2rlkA13 HIS 26 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.88 2rlkA13 HIS 26 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 2rlkA13 TYR 27 H 0.20 0.62 -0.00 -0.55 8.29 8.55 2rlkA13 TYR 27 HA 0.04 0.03 0.51 -0.75 4.56 4.38 2rlkA13 TYR 27 HB2 0.03 0.05 0.12 -0.04 3.06 3.22 2rlkA13 TYR 27 HB3 -0.00 0.11 0.19 -0.04 2.98 3.23 2rlkA13 TYR 27 HD2 0.02 0.11 -0.13 -0.04 7.15 7.11 2rlkA13 TYR 27 HE2 0.02 0.05 -0.08 -0.04 6.85 6.80 2rlkA13 LEU 28 H 0.17 0.57 -0.09 -0.55 8.37 8.47 2rlkA13 LEU 28 HA 0.07 -0.03 0.35 -0.75 4.35 4.00 2rlkA13 LEU 28 HB2 0.10 0.16 0.14 -0.04 1.64 2.00 2rlkA13 LEU 28 HB3 0.05 0.04 0.11 -0.04 1.64 1.80 2rlkA13 LEU 28 HG 0.08 -0.03 0.04 -0.04 1.64 1.69 2rlkA13 LEU 28 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2rlkA13 LEU 28 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2rlkA13 ASN 29 H 0.03 0.60 -0.31 -0.55 8.53 8.30 2rlkA13 ASN 29 HA -0.01 -0.01 0.40 -0.75 4.76 4.39 2rlkA13 ASN 29 HB2 0.04 0.09 0.11 -0.04 2.88 3.08 2rlkA13 ASN 29 HB3 0.01 0.13 0.09 -0.04 2.79 2.98 2rlkA13 ASN 29 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2rlkA13 ASN 29 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 2rlkA13 LEU 30 H -0.13 0.45 -0.23 -0.55 8.37 7.92 2rlkA13 LEU 30 HA -0.09 0.04 0.62 -0.75 4.35 4.18 2rlkA13 LEU 30 HB2 -0.13 0.02 0.17 -0.04 1.64 1.66 2rlkA13 LEU 30 HB3 -0.38 0.10 0.19 -0.04 1.64 1.51 2rlkA13 LEU 30 HG -0.12 -0.03 0.02 -0.04 1.64 1.47 2rlkA13 LEU 30 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 2rlkA13 LEU 30 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 2rlkA13 VAL 31 H -0.27 0.45 -0.05 -0.55 8.24 7.82 2rlkA13 VAL 31 HA -0.11 0.06 0.42 -0.75 4.13 3.75 2rlkA13 VAL 31 HB -0.33 0.00 0.07 -0.04 2.12 1.83 2rlkA13 VAL 31 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2rlkA13 VAL 31 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 2rlkA13 THR 32 H -0.06 0.23 -0.86 -0.55 8.28 7.04 2rlkA13 THR 32 HA -0.01 0.09 0.72 -0.75 4.39 4.44 2rlkA13 THR 32 HB -0.01 0.08 -0.15 -0.04 4.32 4.21 2rlkA13 THR 32 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 2rlkA13 ARG 33 H -0.03 0.30 -0.12 -0.55 8.46 8.06 2rlkA13 ARG 33 HA -0.01 0.11 0.76 -0.75 4.34 4.45 2rlkA13 ARG 33 HB2 -0.03 0.11 0.27 -0.04 1.90 2.21 2rlkA13 ARG 33 HB3 -0.01 -0.05 0.19 -0.04 1.80 1.89 2rlkA13 ARG 33 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.59 2rlkA13 ARG 33 HG3 -0.02 0.11 -0.04 -0.04 1.67 1.68 2rlkA13 ARG 33 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2rlkA13 ARG 33 HD3 -0.04 0.01 0.18 -0.04 3.22 3.33 2rlkA13 GLN 34 H 0.01 0.29 -0.18 -0.55 8.47 8.04 2rlkA13 GLN 34 HA 0.01 0.14 0.63 -0.75 4.36 4.39 2rlkA13 GLN 34 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 2rlkA13 GLN 34 HB3 0.01 0.04 -0.04 -0.04 2.02 2.00 2rlkA13 GLN 34 HG2 0.04 0.02 -0.06 -0.04 2.40 2.36 2rlkA13 GLN 34 HG3 0.04 0.07 -0.05 -0.04 2.39 2.41 2rlkA13 GLN 34 HE21 0.04 0.03 -0.14 -0.04 6.97 6.87 2rlkA13 GLN 34 HE22 0.11 -0.06 -0.38 -0.04 7.69 7.32 2rlkA13 ARG 35 H 0.02 0.19 0.05 -0.55 8.46 8.16 2rlkA13 ARG 35 HA 0.05 0.14 0.78 -0.75 4.34 4.54 2rlkA13 ARG 35 HB2 0.01 -0.02 0.14 -0.04 1.90 1.98 2rlkA13 ARG 35 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 2rlkA13 ARG 35 HG2 0.01 -0.01 -0.35 -0.04 1.67 1.28 2rlkA13 ARG 35 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.57 2rlkA13 ARG 35 HD2 0.02 0.12 0.02 -0.04 3.22 3.34 2rlkA13 ARG 35 HD3 0.01 0.06 -0.13 -0.04 3.22 3.11 2rlkA13 TYR 36 H 0.16 0.20 -0.04 -0.55 8.29 8.07 2rlkA13 TYR 36 HA -0.00 0.11 0.26 -0.75 4.56 4.17 2rlkA13 TYR 36 HB2 -0.00 0.03 0.05 -0.04 3.06 3.09 2rlkA13 TYR 36 HB3 -0.00 0.02 0.07 -0.04 2.98 3.02 2rlkA13 TYR 36 HD2 -0.00 0.00 0.00 -0.04 7.15 7.11 2rlkA13 TYR 36 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81