============================================================================= 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 14.046 -6.164 -14.666 -99.200 -91.000 TYR 20 0.840 6.503 3.551 -3.491 -99.200 -91.000 TYR 21 0.840 5.052 1.811 3.467 -99.200 -91.000 HIS 26 0.900 -1.192 -6.175 -6.917 -99.200 -91.000 TYR 27 0.840 7.892 -8.342 -7.682 -99.200 -91.000 TYR 36 0.840 9.693 -20.872 2.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA14 TYR 1 HA -0.01 -0.00 0.22 -0.75 4.56 4.01 2rlkA14 TYR 1 HB2 -0.03 -0.10 0.06 -0.04 3.06 2.95 2rlkA14 TYR 1 HB3 -0.02 0.01 0.07 -0.04 2.98 3.00 2rlkA14 TYR 1 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.94 2rlkA14 TYR 1 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2rlkA14 PRO 2 HA 0.07 0.18 0.43 -0.51 4.44 4.61 2rlkA14 PRO 2 HB2 -0.04 0.03 0.03 -0.04 2.28 2.26 2rlkA14 PRO 2 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2rlkA14 PRO 2 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 2rlkA14 PRO 2 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 2rlkA14 PRO 2 HD2 0.09 0.08 0.18 -0.04 3.68 3.99 2rlkA14 PRO 2 HD3 0.07 0.15 0.16 -0.04 3.65 3.99 2rlkA14 ALA 3 H 0.12 0.08 -0.34 -0.55 8.40 7.71 2rlkA14 ALA 3 HA -0.17 -0.01 0.17 -0.75 4.34 3.58 2rlkA14 ALA 3 HB3 0.19 0.07 -0.12 -0.04 1.41 1.50 2rlkA14 LYS 4 H -0.28 0.05 -0.49 -0.55 8.42 7.15 2rlkA14 LYS 4 HA -0.50 0.17 0.76 -0.75 4.32 4.00 2rlkA14 LYS 4 HB2 -0.94 0.09 -0.12 -0.04 1.87 0.86 2rlkA14 LYS 4 HB3 -0.26 -0.08 -0.11 -0.04 1.79 1.31 2rlkA14 LYS 4 HG2 -0.13 0.20 -0.25 -0.04 1.46 1.25 2rlkA14 LYS 4 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 2rlkA14 LYS 4 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 2rlkA14 LYS 4 HD3 0.07 0.00 -0.03 -0.04 1.68 1.68 2rlkA14 LYS 4 HE2 -0.04 -0.04 -0.14 -0.04 2.99 2.73 2rlkA14 LYS 4 HE3 -0.01 0.06 -0.13 -0.04 2.99 2.86 2rlkA14 PRO 5 HA -0.07 -0.01 0.40 -0.51 4.44 4.26 2rlkA14 PRO 5 HB2 -0.27 0.09 -0.05 -0.04 2.28 2.01 2rlkA14 PRO 5 HB3 -0.12 -0.01 0.06 -0.04 2.02 1.91 2rlkA14 PRO 5 HG2 -0.32 0.03 0.02 -0.04 2.03 1.72 2rlkA14 PRO 5 HG3 -0.27 0.02 0.02 -0.04 2.03 1.76 2rlkA14 PRO 5 HD2 -0.18 0.12 0.18 -0.04 3.68 3.76 2rlkA14 PRO 5 HD3 -0.17 0.15 0.14 -0.04 3.65 3.73 2rlkA14 GLU 6 H 0.01 0.05 0.16 -0.55 8.60 8.28 2rlkA14 GLU 6 HA 0.01 0.09 0.41 -0.75 4.29 4.05 2rlkA14 GLU 6 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 2rlkA14 GLU 6 HB3 0.04 0.07 0.00 -0.04 1.99 2.06 2rlkA14 GLU 6 HG2 -0.00 0.04 0.07 -0.04 2.34 2.41 2rlkA14 GLU 6 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2rlkA14 ALA 7 H 0.06 0.05 0.14 -0.55 8.40 8.11 2rlkA14 ALA 7 HA 0.18 0.09 0.37 -0.75 4.34 4.23 2rlkA14 ALA 7 HB3 0.12 -0.00 0.11 -0.04 1.41 1.59 2rlkA14 PRO 8 HA -0.11 0.16 0.21 -0.51 4.44 4.20 2rlkA14 PRO 8 HB2 -0.30 -0.11 0.04 -0.04 2.28 1.86 2rlkA14 PRO 8 HB3 -0.65 0.07 0.05 -0.04 2.02 1.44 2rlkA14 PRO 8 HG2 -0.31 0.03 -0.06 -0.04 2.03 1.65 2rlkA14 PRO 8 HG3 -0.56 0.03 0.03 -0.04 2.03 1.49 2rlkA14 PRO 8 HD2 0.06 0.08 0.17 -0.04 3.68 3.95 2rlkA14 PRO 8 HD3 0.27 0.17 0.12 -0.04 3.65 4.17 2rlkA14 GLY 9 H -0.12 -0.12 0.21 -0.55 8.43 7.85 2rlkA14 GLY 9 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 2rlkA14 GLY 9 HA3 -0.01 0.24 0.55 -0.51 4.01 4.28 2rlkA14 GLU 10 H -0.09 -0.09 0.16 -0.55 8.60 8.03 2rlkA14 GLU 10 HA -0.04 0.25 0.73 -0.75 4.29 4.49 2rlkA14 GLU 10 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 2rlkA14 GLU 10 HB3 -0.05 0.07 0.00 -0.04 1.99 1.97 2rlkA14 GLU 10 HG2 -0.13 -0.08 0.05 -0.04 2.34 2.14 2rlkA14 GLU 10 HG3 -0.10 -0.01 -0.07 -0.04 2.34 2.12 2rlkA14 ASP 11 H -0.04 0.20 -0.35 -0.55 8.40 7.65 2rlkA14 ASP 11 HA -0.03 0.06 0.25 -0.75 4.63 4.15 2rlkA14 ASP 11 HB2 -0.03 0.15 0.19 -0.04 2.71 2.98 2rlkA14 ASP 11 HB3 -0.03 -0.01 0.13 -0.04 2.70 2.75 2rlkA14 ALA 12 H -0.08 -0.12 -0.12 -0.55 8.40 7.53 2rlkA14 ALA 12 HA -0.10 0.11 0.43 -0.75 4.34 4.03 2rlkA14 ALA 12 HB3 -0.20 0.00 0.01 -0.04 1.41 1.18 2rlkA14 SER 13 H -0.07 0.09 0.15 -0.55 8.46 8.08 2rlkA14 SER 13 HA -0.03 0.25 0.64 -0.75 4.49 4.59 2rlkA14 SER 13 HB2 -0.02 0.10 0.16 -0.04 3.95 4.14 2rlkA14 SER 13 HB3 -0.04 0.08 0.17 -0.04 3.93 4.10 2rlkA14 PRO 14 HA 0.00 0.16 0.07 -0.51 4.44 4.16 2rlkA14 PRO 14 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2rlkA14 PRO 14 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 2rlkA14 PRO 14 HG2 -0.00 -0.06 0.16 -0.04 2.03 2.09 2rlkA14 PRO 14 HG3 0.00 0.11 0.09 -0.04 2.03 2.20 2rlkA14 PRO 14 HD2 -0.01 0.13 0.27 -0.04 3.68 4.02 2rlkA14 PRO 14 HD3 -0.01 0.25 0.14 -0.04 3.65 3.99 2rlkA14 GLU 15 H -0.00 0.14 -0.06 -0.55 8.60 8.13 2rlkA14 GLU 15 HA 0.02 0.14 0.63 -0.75 4.29 4.32 2rlkA14 GLU 15 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 2rlkA14 GLU 15 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 2rlkA14 GLU 15 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2rlkA14 GLU 15 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 2rlkA14 GLU 16 H -0.02 0.03 -0.42 -0.55 8.60 7.64 2rlkA14 GLU 16 HA -0.01 0.05 0.40 -0.75 4.29 3.97 2rlkA14 GLU 16 HB2 -0.08 0.10 0.11 -0.04 2.09 2.18 2rlkA14 GLU 16 HB3 -0.11 0.02 -0.01 -0.04 1.99 1.85 2rlkA14 GLU 16 HG2 -0.03 0.06 0.04 -0.04 2.34 2.36 2rlkA14 GLU 16 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 2rlkA14 LEU 17 H -0.04 0.49 -0.24 -0.55 8.37 8.03 2rlkA14 LEU 17 HA -0.20 -0.02 0.30 -0.75 4.35 3.68 2rlkA14 LEU 17 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 2rlkA14 LEU 17 HB3 0.10 0.03 0.02 -0.04 1.64 1.75 2rlkA14 LEU 17 HG 0.03 0.02 -0.05 -0.04 1.64 1.60 2rlkA14 LEU 17 HD13 -0.40 -0.02 -0.03 -0.04 0.93 0.44 2rlkA14 LEU 17 HD23 -0.09 -0.05 -0.26 -0.04 0.89 0.44 2rlkA14 SER 18 H 0.06 0.31 -0.33 -0.55 8.46 7.95 2rlkA14 SER 18 HA 0.16 0.03 0.36 -0.75 4.49 4.28 2rlkA14 SER 18 HB2 0.05 0.14 0.23 -0.04 3.95 4.32 2rlkA14 SER 18 HB3 0.06 -0.01 0.03 -0.04 3.93 3.97 2rlkA14 ARG 19 H 0.05 0.28 0.05 -0.55 8.46 8.29 2rlkA14 ARG 19 HA 0.03 0.02 0.44 -0.75 4.34 4.08 2rlkA14 ARG 19 HB2 0.03 0.02 0.01 -0.04 1.90 1.91 2rlkA14 ARG 19 HB3 0.02 -0.00 0.11 -0.04 1.80 1.88 2rlkA14 ARG 19 HG2 0.05 0.14 0.17 -0.04 1.67 1.99 2rlkA14 ARG 19 HG3 0.04 -0.02 0.02 -0.04 1.67 1.68 2rlkA14 ARG 19 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 2rlkA14 ARG 19 HD3 0.02 0.05 -0.12 -0.04 3.22 3.13 2rlkA14 TYR 20 H 0.13 0.49 -0.23 -0.55 8.29 8.13 2rlkA14 TYR 20 HA -0.04 0.01 0.40 -0.75 4.56 4.18 2rlkA14 TYR 20 HB2 -0.10 0.05 0.05 -0.04 3.06 3.02 2rlkA14 TYR 20 HB3 -0.23 0.03 0.07 -0.04 2.98 2.81 2rlkA14 TYR 20 HD2 -0.17 -0.01 -0.06 -0.04 7.15 6.86 2rlkA14 TYR 20 HE2 -0.07 0.06 -0.05 -0.04 6.85 6.75 2rlkA14 TYR 21 H 0.11 0.67 0.04 -0.55 8.29 8.56 2rlkA14 TYR 21 HA 0.03 -0.00 0.47 -0.75 4.56 4.31 2rlkA14 TYR 21 HB2 0.05 0.16 0.24 -0.04 3.06 3.47 2rlkA14 TYR 21 HB3 0.04 -0.06 0.02 -0.04 2.98 2.94 2rlkA14 TYR 21 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.14 2rlkA14 TYR 21 HE2 0.05 -0.02 0.01 -0.04 6.85 6.85 2rlkA14 ALA 22 H 0.13 0.62 -0.09 -0.55 8.40 8.51 2rlkA14 ALA 22 HA 0.07 -0.01 0.42 -0.75 4.34 4.06 2rlkA14 ALA 22 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2rlkA14 SER 23 H -0.01 0.48 -0.25 -0.55 8.46 8.13 2rlkA14 SER 23 HA 0.02 -0.03 0.40 -0.75 4.49 4.13 2rlkA14 SER 23 HB2 -0.10 0.08 0.18 -0.04 3.95 4.07 2rlkA14 SER 23 HB3 -0.23 0.16 0.14 -0.04 3.93 3.96 2rlkA14 LEU 24 H -0.01 0.40 -0.20 -0.55 8.37 8.01 2rlkA14 LEU 24 HA 0.02 0.04 0.43 -0.75 4.35 4.08 2rlkA14 LEU 24 HB2 0.05 0.05 0.19 -0.04 1.64 1.88 2rlkA14 LEU 24 HB3 0.09 0.03 0.19 -0.04 1.64 1.91 2rlkA14 LEU 24 HG 0.03 0.07 0.04 -0.04 1.64 1.74 2rlkA14 LEU 24 HD13 0.13 -0.02 0.03 -0.04 0.93 1.02 2rlkA14 LEU 24 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 2rlkA14 ARG 25 H 0.08 0.37 -0.07 -0.55 8.46 8.28 2rlkA14 ARG 25 HA 0.05 -0.01 0.43 -0.75 4.34 4.06 2rlkA14 ARG 25 HB2 0.07 0.15 0.14 -0.04 1.90 2.22 2rlkA14 ARG 25 HB3 0.04 -0.04 0.05 -0.04 1.80 1.81 2rlkA14 ARG 25 HG2 0.05 0.06 0.09 -0.04 1.67 1.82 2rlkA14 ARG 25 HG3 0.03 -0.02 0.03 -0.04 1.67 1.68 2rlkA14 ARG 25 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2rlkA14 ARG 25 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2rlkA14 HIS 26 H 0.16 0.42 -0.24 -0.55 8.41 8.20 2rlkA14 HIS 26 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 2rlkA14 HIS 26 HB2 0.02 0.07 0.13 -0.04 3.26 3.44 2rlkA14 HIS 26 HB3 0.03 0.12 0.17 -0.04 3.20 3.49 2rlkA14 HIS 26 HD2 0.03 0.02 -0.04 -0.04 6.97 6.93 2rlkA14 HIS 26 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.68 2rlkA14 TYR 27 H 0.20 0.55 -0.05 -0.55 8.29 8.44 2rlkA14 TYR 27 HA -0.06 0.02 0.53 -0.75 4.56 4.30 2rlkA14 TYR 27 HB2 -0.00 0.00 0.18 -0.04 3.06 3.20 2rlkA14 TYR 27 HB3 -0.01 0.10 0.23 -0.04 2.98 3.26 2rlkA14 TYR 27 HD2 -0.01 -0.04 -0.02 -0.04 7.15 7.05 2rlkA14 TYR 27 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 2rlkA14 LEU 28 H 0.12 0.53 0.01 -0.55 8.37 8.47 2rlkA14 LEU 28 HA -0.11 0.00 0.34 -0.75 4.35 3.84 2rlkA14 LEU 28 HB2 0.04 0.10 0.17 -0.04 1.64 1.91 2rlkA14 LEU 28 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.55 2rlkA14 LEU 28 HG 0.05 -0.04 -0.02 -0.04 1.64 1.60 2rlkA14 LEU 28 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2rlkA14 LEU 28 HD23 0.19 0.04 0.01 -0.04 0.89 1.09 2rlkA14 ASN 29 H -0.05 0.75 -0.18 -0.55 8.53 8.50 2rlkA14 ASN 29 HA -0.06 -0.04 0.34 -0.75 4.76 4.25 2rlkA14 ASN 29 HB2 -0.09 0.21 0.14 -0.04 2.88 3.09 2rlkA14 ASN 29 HB3 -0.09 -0.06 -0.04 -0.04 2.79 2.56 2rlkA14 ASN 29 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2rlkA14 ASN 29 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.63 2rlkA14 LEU 30 H -0.22 0.49 -0.21 -0.55 8.37 7.89 2rlkA14 LEU 30 HA -0.14 0.02 0.65 -0.75 4.35 4.13 2rlkA14 LEU 30 HB2 -0.23 0.05 0.19 -0.04 1.64 1.60 2rlkA14 LEU 30 HB3 -0.30 0.11 0.18 -0.04 1.64 1.59 2rlkA14 LEU 30 HG -0.11 -0.04 0.11 -0.04 1.64 1.56 2rlkA14 LEU 30 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 2rlkA14 LEU 30 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 2rlkA14 VAL 31 H -0.33 0.50 -0.02 -0.55 8.24 7.83 2rlkA14 VAL 31 HA -0.17 0.07 0.44 -0.75 4.13 3.72 2rlkA14 VAL 31 HB -0.23 0.02 0.07 -0.04 2.12 1.93 2rlkA14 VAL 31 HG13 -0.08 -0.01 0.08 -0.04 0.97 0.92 2rlkA14 VAL 31 HG23 -0.86 0.01 -0.08 -0.04 0.95 -0.02 2rlkA14 THR 32 H -0.11 0.26 -0.57 -0.55 8.28 7.31 2rlkA14 THR 32 HA -0.03 0.11 0.71 -0.75 4.39 4.42 2rlkA14 THR 32 HB -0.05 0.07 -0.11 -0.04 4.32 4.19 2rlkA14 THR 32 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 2rlkA14 ARG 33 H -0.06 0.33 -0.25 -0.55 8.46 7.93 2rlkA14 ARG 33 HA -0.03 0.02 0.45 -0.75 4.34 4.03 2rlkA14 ARG 33 HB2 -0.04 0.04 0.20 -0.04 1.90 2.06 2rlkA14 ARG 33 HB3 -0.03 -0.06 0.12 -0.04 1.80 1.79 2rlkA14 ARG 33 HG2 -0.07 0.14 0.26 -0.04 1.67 1.95 2rlkA14 ARG 33 HG3 -0.06 -0.02 0.18 -0.04 1.67 1.72 2rlkA14 ARG 33 HD2 -0.06 -0.06 0.05 -0.04 3.22 3.11 2rlkA14 ARG 33 HD3 -0.04 -0.08 0.06 -0.04 3.22 3.12 2rlkA14 GLN 34 H -0.00 0.46 0.47 -0.55 8.47 8.85 2rlkA14 GLN 34 HA 0.01 0.02 0.36 -0.75 4.36 4.00 2rlkA14 GLN 34 HB2 -0.00 0.16 0.05 -0.04 2.15 2.32 2rlkA14 GLN 34 HB3 -0.00 -0.03 0.18 -0.04 2.02 2.13 2rlkA14 GLN 34 HG2 -0.01 -0.06 -0.20 -0.04 2.40 2.10 2rlkA14 GLN 34 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 2rlkA14 GLN 34 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 2rlkA14 GLN 34 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2rlkA14 ARG 35 H 0.03 0.21 -0.38 -0.55 8.46 7.77 2rlkA14 ARG 35 HA 0.03 0.16 0.62 -0.75 4.34 4.40 2rlkA14 ARG 35 HB2 0.01 0.03 -0.04 -0.04 1.90 1.87 2rlkA14 ARG 35 HB3 0.01 -0.03 0.09 -0.04 1.80 1.84 2rlkA14 ARG 35 HG2 -0.01 -0.12 -0.67 -0.04 1.67 0.83 2rlkA14 ARG 35 HG3 -0.02 0.08 -0.19 -0.04 1.67 1.49 2rlkA14 ARG 35 HD2 0.00 0.10 -0.47 -0.04 3.22 2.82 2rlkA14 ARG 35 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.06 2rlkA14 TYR 36 H 0.10 0.21 -0.31 -0.55 8.29 7.74 2rlkA14 TYR 36 HA -0.01 0.17 0.35 -0.75 4.56 4.32 2rlkA14 TYR 36 HB2 -0.01 0.12 -0.33 -0.04 3.06 2.80 2rlkA14 TYR 36 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.88 2rlkA14 TYR 36 HD2 -0.01 0.04 0.05 -0.04 7.15 7.19 2rlkA14 TYR 36 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80