============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 3 1.040 -2.250 -3.220 -3.720 -99.200 -91.000 TRP6 3 1.020 -4.287 -4.238 -4.338 -99.200 -91.000 HIS 6 0.900 4.051 -9.734 -13.011 -99.200 -91.000 TYR 14 0.840 -2.340 -10.057 -14.114 -99.200 -91.000 TYR 15 0.840 -3.259 -2.098 -11.657 -99.200 -91.000 TYR 16 0.840 -1.001 -11.717 -6.584 -99.200 -91.000 TRP 25 1.040 -9.862 -8.422 -14.400 -99.200 -91.000 TRP6 25 1.020 -8.122 -9.560 -15.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr7A15 GLY 10 HA2 0.10 0.02 0.16 -0.51 4.01 3.78 1zr7A15 GLY 10 HA3 0.22 -0.14 0.24 -0.51 4.01 3.82 1zr7A15 SER 11 H 0.38 0.07 0.10 -0.55 8.46 8.46 1zr7A15 SER 11 HA 0.07 0.29 0.75 -0.75 4.49 4.84 1zr7A15 SER 11 HB2 -0.13 -0.25 0.14 -0.04 3.95 3.66 1zr7A15 SER 11 HB3 -0.02 0.08 0.13 -0.04 3.93 4.08 1zr7A15 TRP 12 H 0.43 0.20 0.04 -0.55 7.97 8.10 1zr7A15 TRP 12 HA 0.06 0.11 0.85 -0.75 4.62 4.89 1zr7A15 TRP 12 HB2 0.05 0.07 0.12 -0.04 3.23 3.42 1zr7A15 TRP 12 HB3 0.10 0.04 -0.10 -0.04 3.23 3.22 1zr7A15 TRP 12 HD1 -0.00 -0.20 0.07 -0.04 7.22 7.04 1zr7A15 TRP 12 HE1 -0.03 0.06 -0.03 -0.04 10.20 10.15 1zr7A15 TRP 12 HE3 0.05 0.03 -0.26 -0.04 7.59 7.37 1zr7A15 TRP 12 HZ2 -0.05 0.04 -0.06 -0.04 7.44 7.33 1zr7A15 TRP 12 HZ3 -0.04 0.06 -0.19 -0.04 7.13 6.92 1zr7A15 TRP 12 HH2 -0.06 0.03 -0.09 -0.04 7.19 7.03 1zr7A15 THR 13 H 0.20 0.62 0.35 -0.55 8.28 8.89 1zr7A15 THR 13 HA 0.10 0.13 0.76 -0.75 4.39 4.63 1zr7A15 THR 13 HB -0.01 0.02 -0.01 -0.04 4.32 4.29 1zr7A15 THR 13 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 1zr7A15 GLU 14 H -0.03 0.17 0.15 -0.55 8.60 8.34 1zr7A15 GLU 14 HA -0.17 0.16 0.79 -0.75 4.29 4.32 1zr7A15 GLU 14 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1zr7A15 GLU 14 HB3 -0.14 -0.01 0.13 -0.04 1.99 1.93 1zr7A15 GLU 14 HG2 -0.46 0.05 -0.17 -0.04 2.34 1.72 1zr7A15 GLU 14 HG3 -0.35 -0.01 -0.11 -0.04 2.34 1.83 1zr7A15 HIS 15 H -0.30 0.68 0.34 -0.55 8.41 8.59 1zr7A15 HIS 15 HA -0.25 0.11 0.94 -0.75 4.63 4.68 1zr7A15 HIS 15 HB2 -0.20 -0.00 -0.04 -0.04 3.26 2.98 1zr7A15 HIS 15 HB3 -0.43 0.00 -0.10 -0.04 3.20 2.63 1zr7A15 HIS 15 HD2 -0.10 -0.01 0.08 -0.04 6.97 6.90 1zr7A15 HIS 15 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1zr7A15 LYS 16 H -0.10 0.18 0.13 -0.55 8.42 8.07 1zr7A15 LYS 16 HA -0.22 0.18 0.94 -0.75 4.32 4.47 1zr7A15 LYS 16 HB2 0.01 -0.07 -0.21 -0.04 1.87 1.57 1zr7A15 LYS 16 HB3 -0.07 -0.04 -0.08 -0.04 1.79 1.56 1zr7A15 LYS 16 HG2 -0.05 -0.01 0.07 -0.04 1.46 1.44 1zr7A15 LYS 16 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 1zr7A15 LYS 16 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1zr7A15 LYS 16 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1zr7A15 LYS 16 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1zr7A15 LYS 16 HE3 0.02 -0.00 -0.10 -0.04 2.99 2.87 1zr7A15 SER 17 H 0.33 0.66 0.29 -0.55 8.46 9.20 1zr7A15 SER 17 HA 0.32 0.17 0.41 -0.75 4.49 4.64 1zr7A15 SER 17 HB2 0.27 0.09 0.14 -0.04 3.95 4.42 1zr7A15 SER 17 HB3 0.45 0.15 0.23 -0.04 3.93 4.71 1zr7A15 PRO 18 HA 0.05 0.15 0.42 -0.51 4.44 4.54 1zr7A15 PRO 18 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 1zr7A15 PRO 18 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1zr7A15 PRO 18 HG2 0.05 0.04 0.00 -0.04 2.03 2.08 1zr7A15 PRO 18 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1zr7A15 PRO 18 HD2 0.12 0.07 0.21 -0.04 3.68 4.05 1zr7A15 PRO 18 HD3 0.10 0.19 0.19 -0.04 3.65 4.09 1zr7A15 ASP 19 H 0.09 -0.04 -0.68 -0.55 8.40 7.22 1zr7A15 ASP 19 HA 0.03 0.23 0.77 -0.75 4.63 4.90 1zr7A15 ASP 19 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.65 1zr7A15 ASP 19 HB3 0.05 -0.03 -0.11 -0.04 2.70 2.57 1zr7A15 GLY 20 H 0.07 0.28 -0.29 -0.55 8.43 7.94 1zr7A15 GLY 20 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 1zr7A15 GLY 20 HA3 0.03 0.20 0.73 -0.51 4.01 4.45 1zr7A15 ARG 21 H 0.12 0.13 0.02 -0.55 8.46 8.18 1zr7A15 ARG 21 HA 0.10 0.23 0.85 -0.75 4.34 4.76 1zr7A15 ARG 21 HB2 0.06 0.05 -0.24 -0.04 1.90 1.74 1zr7A15 ARG 21 HB3 0.36 -0.11 0.14 -0.04 1.80 2.15 1zr7A15 ARG 21 HG2 0.41 0.03 -0.18 -0.04 1.67 1.89 1zr7A15 ARG 21 HG3 -0.00 0.07 0.01 -0.04 1.67 1.71 1zr7A15 ARG 21 HD2 -0.32 0.03 -0.06 -0.04 3.22 2.83 1zr7A15 ARG 21 HD3 -0.62 -0.04 -0.05 -0.04 3.22 2.47 1zr7A15 THR 22 H 0.09 0.21 0.04 -0.55 8.28 8.06 1zr7A15 THR 22 HA -0.09 -0.03 0.43 -0.75 4.39 3.96 1zr7A15 THR 22 HB 0.00 0.03 0.12 -0.04 4.32 4.44 1zr7A15 THR 22 HG23 -0.23 0.00 -0.19 -0.04 1.22 0.77 1zr7A15 TYR 23 H -0.39 0.50 0.39 -0.55 8.29 8.24 1zr7A15 TYR 23 HA 0.12 0.18 1.04 -0.75 4.56 5.14 1zr7A15 TYR 23 HB2 -0.34 0.13 0.11 -0.04 3.06 2.92 1zr7A15 TYR 23 HB3 0.14 -0.09 -0.05 -0.04 2.98 2.95 1zr7A15 TYR 23 HD2 0.13 0.01 -0.14 -0.04 7.15 7.10 1zr7A15 TYR 23 HE2 0.03 -0.10 -0.17 -0.04 6.85 6.58 1zr7A15 TYR 24 H 0.40 0.50 0.24 -0.55 8.29 8.88 1zr7A15 TYR 24 HA 0.19 0.23 0.97 -0.75 4.56 5.20 1zr7A15 TYR 24 HB2 0.26 0.00 -0.01 -0.04 3.06 3.26 1zr7A15 TYR 24 HB3 0.37 -0.04 -0.08 -0.04 2.98 3.18 1zr7A15 TYR 24 HD2 0.12 0.04 -0.32 -0.04 7.15 6.95 1zr7A15 TYR 24 HE2 0.06 0.06 -0.19 -0.04 6.85 6.73 1zr7A15 TYR 25 H 0.38 0.65 0.31 -0.55 8.29 9.08 1zr7A15 TYR 25 HA 0.06 0.23 1.19 -0.75 4.56 5.28 1zr7A15 TYR 25 HB2 0.19 -0.01 -0.09 -0.04 3.06 3.11 1zr7A15 TYR 25 HB3 0.13 -0.03 0.14 -0.04 2.98 3.18 1zr7A15 TYR 25 HD2 -0.04 -0.11 -0.28 -0.04 7.15 6.67 1zr7A15 TYR 25 HE2 -0.07 -0.01 -0.20 -0.04 6.85 6.53 1zr7A15 ASN 26 H -0.75 0.44 0.18 -0.55 8.53 7.85 1zr7A15 ASN 26 HA -0.96 0.10 0.69 -0.75 4.76 3.84 1zr7A15 ASN 26 HB2 -3.28 0.09 0.05 -0.04 2.88 -0.30 1zr7A15 ASN 26 HB3 -1.09 -0.10 0.16 -0.04 2.79 1.72 1zr7A15 ASN 26 HD21 -2.04 0.09 -0.18 -0.04 7.03 4.86 1zr7A15 ASN 26 HD22 -0.66 0.05 -0.04 -0.04 7.74 7.05 1zr7A15 THR 27 H -0.32 0.74 0.44 -0.55 8.28 8.58 1zr7A15 THR 27 HA -0.01 0.14 0.60 -0.75 4.39 4.37 1zr7A15 THR 27 HB 0.02 0.00 0.16 -0.04 4.32 4.47 1zr7A15 THR 27 HG23 0.09 0.05 0.09 -0.04 1.22 1.41 1zr7A15 GLU 28 H -0.37 -0.02 -0.13 -0.55 8.60 7.53 1zr7A15 GLU 28 HA -0.10 0.21 0.61 -0.75 4.29 4.25 1zr7A15 GLU 28 HB2 -0.11 0.03 0.05 -0.04 2.09 2.02 1zr7A15 GLU 28 HB3 -0.22 -0.10 0.06 -0.04 1.99 1.68 1zr7A15 GLU 28 HG2 -0.08 0.02 -0.27 -0.04 2.34 1.97 1zr7A15 GLU 28 HG3 -0.06 0.05 0.03 -0.04 2.34 2.32 1zr7A15 THR 29 H -0.39 -0.07 -0.14 -0.55 8.28 7.13 1zr7A15 THR 29 HA -0.14 0.27 0.79 -0.75 4.39 4.56 1zr7A15 THR 29 HB -0.14 0.06 0.08 -0.04 4.32 4.28 1zr7A15 THR 29 HG23 -0.12 -0.00 -0.14 -0.04 1.22 0.91 1zr7A15 LYS 30 H -0.36 -0.00 -0.30 -0.55 8.42 7.21 1zr7A15 LYS 30 HA -0.38 0.11 0.35 -0.75 4.32 3.65 1zr7A15 LYS 30 HB2 -0.08 0.19 -0.05 -0.04 1.87 1.89 1zr7A15 LYS 30 HB3 0.04 -0.05 0.18 -0.04 1.79 1.93 1zr7A15 LYS 30 HG2 -0.07 0.02 -0.33 -0.04 1.46 1.03 1zr7A15 LYS 30 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1zr7A15 LYS 30 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 1zr7A15 LYS 30 HD3 0.13 0.01 0.03 -0.04 1.68 1.81 1zr7A15 LYS 30 HE2 0.02 0.10 0.03 -0.04 2.99 3.09 1zr7A15 LYS 30 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1zr7A15 GLN 31 H -0.70 0.02 -0.05 -0.55 8.47 7.19 1zr7A15 GLN 31 HA -0.22 0.26 0.92 -0.75 4.36 4.57 1zr7A15 GLN 31 HB2 -0.31 -0.13 -0.02 -0.04 2.15 1.64 1zr7A15 GLN 31 HB3 -0.14 0.02 0.10 -0.04 2.02 1.96 1zr7A15 GLN 31 HG2 -0.14 0.17 -0.21 -0.04 2.40 2.18 1zr7A15 GLN 31 HG3 -0.19 -0.04 -0.21 -0.04 2.39 1.92 1zr7A15 GLN 31 HE21 -0.06 0.08 -0.01 -0.04 6.97 6.94 1zr7A15 GLN 31 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 1zr7A15 SER 32 H -0.12 0.24 0.23 -0.55 8.46 8.26 1zr7A15 SER 32 HA 0.01 0.26 1.10 -0.75 4.49 5.12 1zr7A15 SER 32 HB2 -0.01 0.08 0.05 -0.04 3.95 4.02 1zr7A15 SER 32 HB3 0.13 -0.02 -0.17 -0.04 3.93 3.83 1zr7A15 THR 33 H 0.04 0.84 0.42 -0.55 8.28 9.04 1zr7A15 THR 33 HA -0.31 0.12 0.71 -0.75 4.39 4.15 1zr7A15 THR 33 HB 0.09 0.06 -0.16 -0.04 4.32 4.27 1zr7A15 THR 33 HG23 0.23 0.03 -0.12 -0.04 1.22 1.32 1zr7A15 TRP 34 H 0.08 0.11 0.22 -0.55 7.97 7.84 1zr7A15 TRP 34 HA 0.24 0.21 0.90 -0.75 4.62 5.22 1zr7A15 TRP 34 HB2 0.10 -0.02 0.07 -0.04 3.23 3.34 1zr7A15 TRP 34 HB3 0.12 0.05 0.11 -0.04 3.23 3.47 1zr7A15 TRP 34 HD1 0.06 -0.00 0.04 -0.04 7.22 7.28 1zr7A15 TRP 34 HE1 0.03 0.02 -0.02 -0.04 10.20 10.18 1zr7A15 TRP 34 HE3 0.18 0.09 -0.11 -0.04 7.59 7.70 1zr7A15 TRP 34 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.34 1zr7A15 TRP 34 HZ3 0.20 0.02 -0.07 -0.04 7.13 7.24 1zr7A15 TRP 34 HH2 -0.05 -0.02 -0.04 -0.04 7.19 7.04 1zr7A15 GLU 35 H 0.22 -0.06 0.08 -0.55 8.60 8.30 1zr7A15 GLU 35 HA 0.17 0.19 0.82 -0.75 4.29 4.71 1zr7A15 GLU 35 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1zr7A15 GLU 35 HB3 0.11 -0.01 0.06 -0.04 1.99 2.12 1zr7A15 GLU 35 HG2 0.08 -0.12 0.10 -0.04 2.34 2.36 1zr7A15 GLU 35 HG3 -0.05 0.09 -0.15 -0.04 2.34 2.19 1zr7A15 LYS 36 H -0.09 0.10 0.12 -0.55 8.42 8.00 1zr7A15 LYS 36 HA -1.71 0.12 0.31 -0.75 4.32 2.28 1zr7A15 LYS 36 HB2 -0.40 0.08 -0.03 -0.04 1.87 1.48 1zr7A15 LYS 36 HB3 -0.22 0.03 0.06 -0.04 1.79 1.62 1zr7A15 LYS 36 HG2 -0.14 -0.11 0.08 -0.04 1.46 1.25 1zr7A15 LYS 36 HG3 -0.19 0.01 -0.22 -0.04 1.46 1.02 1zr7A15 LYS 36 HD2 -0.06 0.04 -0.04 -0.04 1.69 1.59 1zr7A15 LYS 36 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1zr7A15 LYS 36 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1zr7A15 LYS 36 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.84 1zr7A15 PRO 37 HA -0.87 0.01 0.37 -0.51 4.44 3.44 1zr7A15 PRO 37 HB2 -0.97 0.06 0.14 -0.04 2.28 1.46 1zr7A15 PRO 37 HB3 -1.85 -0.02 0.06 -0.04 2.02 0.16 1zr7A15 PRO 37 HG2 -0.40 0.08 0.09 -0.04 2.03 1.75 1zr7A15 PRO 37 HG3 -0.35 0.04 0.04 -0.04 2.03 1.73 1zr7A15 PRO 37 HD2 -0.69 0.10 0.11 -0.04 3.68 3.15 1zr7A15 PRO 37 HD3 -1.07 0.13 0.10 -0.04 3.65 2.76 1zr7A15 ASP 38 H -0.33 0.33 0.28 -0.55 8.40 8.14 1zr7A15 ASP 38 HA -0.20 0.23 0.80 -0.75 4.63 4.70 1zr7A15 ASP 38 HB2 -0.11 0.02 0.01 -0.04 2.71 2.59 1zr7A15 ASP 38 HB3 -0.15 -0.01 -0.10 -0.04 2.70 2.40 1zr7A15 ASP 39 H -0.21 0.00 0.03 -0.55 8.40 7.68 1zr7A15 ASP 39 HA -0.08 0.16 0.31 -0.75 4.63 4.27 1zr7A15 ASP 39 HB2 -0.04 0.05 0.05 -0.04 2.71 2.73 1zr7A15 ASP 39 HB3 -0.07 0.00 0.05 -0.04 2.70 2.65