============================================================================= 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 6.485 -4.728 -15.236 -99.200 -91.000 TYR 20 0.840 6.957 3.387 -3.733 -99.200 -91.000 TYR 21 0.840 5.697 2.111 3.036 -99.200 -91.000 HIS 26 0.900 -0.742 -6.184 -7.344 -99.200 -91.000 TYR 27 0.840 8.102 -9.099 -7.168 -99.200 -91.000 TYR 36 0.840 -5.998 -21.950 -3.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlkA5 TYR 1 HA -0.04 -0.01 0.20 -0.75 4.56 3.96 2rlkA5 TYR 1 HB2 -0.07 -0.10 0.04 -0.04 3.06 2.89 2rlkA5 TYR 1 HB3 -0.04 -0.00 0.06 -0.04 2.98 2.96 2rlkA5 TYR 1 HD2 -0.06 -0.06 -0.10 -0.04 7.15 6.89 2rlkA5 TYR 1 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 2rlkA5 PRO 2 HA -0.07 0.17 0.34 -0.51 4.44 4.37 2rlkA5 PRO 2 HB2 -0.16 0.02 -0.00 -0.04 2.28 2.09 2rlkA5 PRO 2 HB3 -0.05 0.04 0.08 -0.04 2.02 2.06 2rlkA5 PRO 2 HG2 -0.07 -0.05 -0.00 -0.04 2.03 1.88 2rlkA5 PRO 2 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2rlkA5 PRO 2 HD2 0.08 0.09 0.16 -0.04 3.68 3.97 2rlkA5 PRO 2 HD3 0.03 0.16 0.15 -0.04 3.65 3.95 2rlkA5 ALA 3 H 0.07 0.09 -0.28 -0.55 8.40 7.74 2rlkA5 ALA 3 HA -0.02 -0.02 0.17 -0.75 4.34 3.73 2rlkA5 ALA 3 HB3 0.06 0.07 -0.10 -0.04 1.41 1.39 2rlkA5 LYS 4 H -0.29 -0.02 -0.67 -0.55 8.42 6.89 2rlkA5 LYS 4 HA -0.21 0.22 0.74 -0.75 4.32 4.31 2rlkA5 LYS 4 HB2 -0.65 0.16 -0.10 -0.04 1.87 1.25 2rlkA5 LYS 4 HB3 -0.17 -0.09 0.07 -0.04 1.79 1.56 2rlkA5 LYS 4 HG2 0.10 0.05 -0.01 -0.04 1.46 1.55 2rlkA5 LYS 4 HG3 0.05 -0.05 -0.03 -0.04 1.46 1.39 2rlkA5 LYS 4 HD2 -0.01 -0.09 -0.31 -0.04 1.69 1.24 2rlkA5 LYS 4 HD3 0.01 0.14 -0.13 -0.04 1.68 1.66 2rlkA5 LYS 4 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.93 2rlkA5 LYS 4 HE3 0.05 -0.05 -0.08 -0.04 2.99 2.87 2rlkA5 PRO 5 HA -0.04 -0.02 0.50 -0.51 4.44 4.38 2rlkA5 PRO 5 HB2 -0.18 0.10 -0.04 -0.04 2.28 2.11 2rlkA5 PRO 5 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.83 2rlkA5 PRO 5 HG2 -0.35 0.03 0.01 -0.04 2.03 1.68 2rlkA5 PRO 5 HG3 -0.33 0.01 -0.02 -0.04 2.03 1.65 2rlkA5 PRO 5 HD2 -0.12 0.19 0.18 -0.04 3.68 3.88 2rlkA5 PRO 5 HD3 -0.16 0.06 -0.40 -0.04 3.65 3.11 2rlkA5 GLU 6 H 0.04 0.03 0.14 -0.55 8.60 8.26 2rlkA5 GLU 6 HA 0.05 0.10 0.41 -0.75 4.29 4.09 2rlkA5 GLU 6 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 2rlkA5 GLU 6 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 2rlkA5 GLU 6 HG2 0.02 0.04 0.07 -0.04 2.34 2.42 2rlkA5 GLU 6 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2rlkA5 ALA 7 H 0.09 0.03 0.12 -0.55 8.40 8.09 2rlkA5 ALA 7 HA 0.19 0.09 0.35 -0.75 4.34 4.22 2rlkA5 ALA 7 HB3 0.13 -0.01 0.10 -0.04 1.41 1.59 2rlkA5 PRO 8 HA -0.30 0.13 0.25 -0.51 4.44 4.01 2rlkA5 PRO 8 HB2 -0.40 0.07 0.07 -0.04 2.28 1.97 2rlkA5 PRO 8 HB3 -1.03 -0.00 0.08 -0.04 2.02 1.03 2rlkA5 PRO 8 HG2 -0.33 0.07 -0.04 -0.04 2.03 1.69 2rlkA5 PRO 8 HG3 -0.79 -0.01 0.05 -0.04 2.03 1.24 2rlkA5 PRO 8 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 2rlkA5 PRO 8 HD3 0.04 0.15 0.12 -0.04 3.65 3.91 2rlkA5 GLY 9 H -0.20 0.03 0.16 -0.55 8.43 7.88 2rlkA5 GLY 9 HA2 -0.04 0.23 0.75 -0.51 4.01 4.44 2rlkA5 GLY 9 HA3 -0.07 -0.06 0.37 -0.51 4.01 3.74 2rlkA5 GLU 10 H -0.03 0.14 0.15 -0.55 8.60 8.31 2rlkA5 GLU 10 HA -0.02 0.19 0.48 -0.75 4.29 4.19 2rlkA5 GLU 10 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 2rlkA5 GLU 10 HB3 -0.01 0.04 0.06 -0.04 1.99 2.05 2rlkA5 GLU 10 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 2rlkA5 GLU 10 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2rlkA5 ASP 11 H -0.04 -0.03 -0.12 -0.55 8.40 7.67 2rlkA5 ASP 11 HA -0.03 0.08 0.40 -0.75 4.63 4.33 2rlkA5 ASP 11 HB2 -0.06 -0.08 0.06 -0.04 2.71 2.60 2rlkA5 ASP 11 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 2rlkA5 ALA 12 H -0.09 -0.02 -0.25 -0.55 8.40 7.49 2rlkA5 ALA 12 HA -0.08 -0.05 0.44 -0.75 4.34 3.90 2rlkA5 ALA 12 HB3 -0.19 0.03 0.02 -0.04 1.41 1.24 2rlkA5 SER 13 H -0.04 0.04 0.19 -0.55 8.46 8.10 2rlkA5 SER 13 HA -0.02 0.24 0.54 -0.75 4.49 4.50 2rlkA5 SER 13 HB2 -0.01 0.09 0.18 -0.04 3.95 4.16 2rlkA5 SER 13 HB3 -0.02 0.04 0.20 -0.04 3.93 4.11 2rlkA5 PRO 14 HA 0.03 0.22 0.01 -0.51 4.44 4.19 2rlkA5 PRO 14 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 2rlkA5 PRO 14 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 2rlkA5 PRO 14 HG2 0.01 -0.07 0.14 -0.04 2.03 2.07 2rlkA5 PRO 14 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2rlkA5 PRO 14 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 2rlkA5 PRO 14 HD3 0.00 0.31 0.22 -0.04 3.65 4.14 2rlkA5 GLU 15 H 0.02 0.12 -0.02 -0.55 8.60 8.17 2rlkA5 GLU 15 HA 0.04 0.15 0.66 -0.75 4.29 4.39 2rlkA5 GLU 15 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 2rlkA5 GLU 15 HB3 0.01 -0.03 0.05 -0.04 1.99 1.99 2rlkA5 GLU 15 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 2rlkA5 GLU 15 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.28 2rlkA5 GLU 16 H 0.01 0.04 -0.33 -0.55 8.60 7.77 2rlkA5 GLU 16 HA 0.02 0.05 0.33 -0.75 4.29 3.93 2rlkA5 GLU 16 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.11 2rlkA5 GLU 16 HB3 -0.03 0.15 0.07 -0.04 1.99 2.14 2rlkA5 GLU 16 HG2 -0.04 0.03 -0.17 -0.04 2.34 2.12 2rlkA5 GLU 16 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 2rlkA5 LEU 17 H -0.00 0.56 -0.30 -0.55 8.37 8.08 2rlkA5 LEU 17 HA -0.10 -0.04 0.35 -0.75 4.35 3.81 2rlkA5 LEU 17 HB2 0.07 0.23 0.03 -0.04 1.64 1.93 2rlkA5 LEU 17 HB3 0.15 -0.02 -0.01 -0.04 1.64 1.72 2rlkA5 LEU 17 HG -0.03 0.18 -0.22 -0.04 1.64 1.53 2rlkA5 LEU 17 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2rlkA5 LEU 17 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.52 2rlkA5 SER 18 H 0.09 0.50 -0.51 -0.55 8.46 7.99 2rlkA5 SER 18 HA 0.17 0.02 0.37 -0.75 4.49 4.30 2rlkA5 SER 18 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 2rlkA5 SER 18 HB3 0.07 0.06 0.19 -0.04 3.93 4.21 2rlkA5 ARG 19 H 0.07 0.30 -0.06 -0.55 8.46 8.22 2rlkA5 ARG 19 HA 0.07 0.04 0.41 -0.75 4.34 4.10 2rlkA5 ARG 19 HB2 0.06 0.14 0.18 -0.04 1.90 2.24 2rlkA5 ARG 19 HB3 0.06 0.00 -0.00 -0.04 1.80 1.82 2rlkA5 ARG 19 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 2rlkA5 ARG 19 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 2rlkA5 ARG 19 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 2rlkA5 ARG 19 HD3 0.03 0.00 0.05 -0.04 3.22 3.26 2rlkA5 TYR 20 H 0.14 0.31 -0.14 -0.55 8.29 8.05 2rlkA5 TYR 20 HA -0.03 0.04 0.38 -0.75 4.56 4.19 2rlkA5 TYR 20 HB2 -0.11 -0.02 0.05 -0.04 3.06 2.95 2rlkA5 TYR 20 HB3 -0.27 0.06 0.13 -0.04 2.98 2.86 2rlkA5 TYR 20 HD2 -0.20 -0.01 -0.09 -0.04 7.15 6.81 2rlkA5 TYR 20 HE2 -0.08 0.09 -0.09 -0.04 6.85 6.73 2rlkA5 TYR 21 H 0.13 0.73 0.04 -0.55 8.29 8.64 2rlkA5 TYR 21 HA 0.07 0.02 0.45 -0.75 4.56 4.35 2rlkA5 TYR 21 HB2 0.07 0.14 0.15 -0.04 3.06 3.37 2rlkA5 TYR 21 HB3 0.05 -0.05 0.01 -0.04 2.98 2.95 2rlkA5 TYR 21 HD2 0.08 0.00 -0.05 -0.04 7.15 7.14 2rlkA5 TYR 21 HE2 0.06 -0.01 -0.00 -0.04 6.85 6.85 2rlkA5 ALA 22 H 0.16 0.54 -0.17 -0.55 8.40 8.38 2rlkA5 ALA 22 HA 0.08 -0.03 0.44 -0.75 4.34 4.07 2rlkA5 ALA 22 HB3 0.06 0.05 0.14 -0.04 1.41 1.62 2rlkA5 SER 23 H 0.01 0.45 -0.30 -0.55 8.46 8.08 2rlkA5 SER 23 HA 0.10 -0.04 0.42 -0.75 4.49 4.21 2rlkA5 SER 23 HB2 -0.24 0.17 0.14 -0.04 3.95 3.98 2rlkA5 SER 23 HB3 -0.10 -0.06 0.11 -0.04 3.93 3.84 2rlkA5 LEU 24 H 0.02 0.40 -0.24 -0.55 8.37 8.00 2rlkA5 LEU 24 HA 0.06 0.07 0.44 -0.75 4.35 4.17 2rlkA5 LEU 24 HB2 0.09 0.05 0.20 -0.04 1.64 1.94 2rlkA5 LEU 24 HB3 0.11 0.01 0.15 -0.04 1.64 1.87 2rlkA5 LEU 24 HG 0.07 0.05 0.07 -0.04 1.64 1.79 2rlkA5 LEU 24 HD13 0.15 -0.02 0.02 -0.04 0.93 1.04 2rlkA5 LEU 24 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 2rlkA5 ARG 25 H 0.08 0.33 -0.08 -0.55 8.46 8.24 2rlkA5 ARG 25 HA 0.05 0.01 0.48 -0.75 4.34 4.12 2rlkA5 ARG 25 HB2 0.04 -0.01 0.13 -0.04 1.90 2.02 2rlkA5 ARG 25 HB3 0.03 0.13 0.12 -0.04 1.80 2.04 2rlkA5 ARG 25 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 2rlkA5 ARG 25 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 2rlkA5 ARG 25 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 2rlkA5 ARG 25 HD3 0.02 -0.01 0.05 -0.04 3.22 3.23 2rlkA5 HIS 26 H 0.15 0.40 -0.24 -0.55 8.41 8.18 2rlkA5 HIS 26 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 2rlkA5 HIS 26 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 2rlkA5 HIS 26 HB3 0.05 0.16 0.15 -0.04 3.20 3.52 2rlkA5 HIS 26 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 2rlkA5 HIS 26 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2rlkA5 TYR 27 H 0.24 0.52 -0.06 -0.55 8.29 8.44 2rlkA5 TYR 27 HA 0.04 0.01 0.57 -0.75 4.56 4.43 2rlkA5 TYR 27 HB2 0.01 0.19 0.19 -0.04 3.06 3.40 2rlkA5 TYR 27 HB3 0.02 0.09 0.22 -0.04 2.98 3.26 2rlkA5 TYR 27 HD2 0.02 -0.04 -0.01 -0.04 7.15 7.07 2rlkA5 TYR 27 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.71 2rlkA5 LEU 28 H 0.07 0.47 -0.04 -0.55 8.37 8.32 2rlkA5 LEU 28 HA -0.29 0.01 0.33 -0.75 4.35 3.65 2rlkA5 LEU 28 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 2rlkA5 LEU 28 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 2rlkA5 LEU 28 HG -0.07 -0.01 0.05 -0.04 1.64 1.57 2rlkA5 LEU 28 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2rlkA5 LEU 28 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2rlkA5 ASN 29 H 0.00 0.59 -0.33 -0.55 8.53 8.25 2rlkA5 ASN 29 HA -0.03 -0.01 0.39 -0.75 4.76 4.35 2rlkA5 ASN 29 HB2 -0.01 0.08 0.06 -0.04 2.88 2.97 2rlkA5 ASN 29 HB3 0.03 0.17 0.13 -0.04 2.79 3.08 2rlkA5 ASN 29 HD21 -0.05 0.04 -0.05 -0.04 7.03 6.93 2rlkA5 ASN 29 HD22 -0.05 -0.05 -0.03 -0.04 7.74 7.56 2rlkA5 LEU 30 H -0.00 0.48 -0.11 -0.55 8.37 8.19 2rlkA5 LEU 30 HA -0.00 -0.01 0.44 -0.75 4.35 4.02 2rlkA5 LEU 30 HB2 0.07 0.05 0.20 -0.04 1.64 1.92 2rlkA5 LEU 30 HB3 -0.03 0.14 0.14 -0.04 1.64 1.85 2rlkA5 LEU 30 HG -0.00 -0.04 0.12 -0.04 1.64 1.68 2rlkA5 LEU 30 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 2rlkA5 LEU 30 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 2rlkA5 VAL 31 H -0.17 0.34 -0.51 -0.55 8.24 7.35 2rlkA5 VAL 31 HA -0.08 0.10 0.72 -0.75 4.13 4.12 2rlkA5 VAL 31 HB -0.28 0.01 -0.03 -0.04 2.12 1.78 2rlkA5 VAL 31 HG13 -0.28 0.01 0.00 -0.04 0.97 0.66 2rlkA5 VAL 31 HG23 -0.08 -0.03 0.08 -0.04 0.95 0.88 2rlkA5 THR 32 H -0.06 0.37 -0.24 -0.55 8.28 7.81 2rlkA5 THR 32 HA -0.02 0.12 0.83 -0.75 4.39 4.56 2rlkA5 THR 32 HB -0.04 0.17 -0.05 -0.04 4.32 4.36 2rlkA5 THR 32 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 2rlkA5 ARG 33 H -0.03 0.19 -0.07 -0.55 8.46 8.00 2rlkA5 ARG 33 HA -0.01 0.10 0.49 -0.75 4.34 4.18 2rlkA5 ARG 33 HB2 -0.06 -0.07 0.19 -0.04 1.90 1.92 2rlkA5 ARG 33 HB3 -0.04 0.08 0.11 -0.04 1.80 1.91 2rlkA5 ARG 33 HG2 -0.03 0.17 0.04 -0.04 1.67 1.81 2rlkA5 ARG 33 HG3 -0.02 -0.05 -0.08 -0.04 1.67 1.47 2rlkA5 ARG 33 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.18 2rlkA5 ARG 33 HD3 -0.02 0.06 0.07 -0.04 3.22 3.29 2rlkA5 GLN 34 H 0.02 0.37 -0.71 -0.55 8.47 7.60 2rlkA5 GLN 34 HA 0.03 0.11 0.81 -0.75 4.36 4.56 2rlkA5 GLN 34 HB2 0.00 0.04 -0.15 -0.04 2.15 2.00 2rlkA5 GLN 34 HB3 0.01 0.07 -0.10 -0.04 2.02 1.96 2rlkA5 GLN 34 HG2 0.01 -0.12 0.09 -0.04 2.40 2.34 2rlkA5 GLN 34 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 2rlkA5 GLN 34 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2rlkA5 GLN 34 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2rlkA5 ARG 35 H 0.04 0.12 0.11 -0.55 8.46 8.18 2rlkA5 ARG 35 HA 0.02 -0.00 0.29 -0.75 4.34 3.90 2rlkA5 ARG 35 HB2 0.02 0.20 -0.04 -0.04 1.90 2.03 2rlkA5 ARG 35 HB3 0.00 0.01 0.21 -0.04 1.80 1.98 2rlkA5 ARG 35 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 2rlkA5 ARG 35 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2rlkA5 ARG 35 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 2rlkA5 ARG 35 HD3 0.01 -0.15 -0.17 -0.04 3.22 2.87 2rlkA5 TYR 36 H 0.14 -0.00 -0.48 -0.55 8.29 7.40 2rlkA5 TYR 36 HA -0.01 0.19 0.36 -0.75 4.56 4.34 2rlkA5 TYR 36 HB2 -0.01 0.11 -0.18 -0.04 3.06 2.93 2rlkA5 TYR 36 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.89 2rlkA5 TYR 36 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.09 2rlkA5 TYR 36 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.78