============================================================================= 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 -2.394 -3.448 -3.609 -99.200 -91.000 TRP6 3 1.020 -4.314 -4.701 -4.165 -99.200 -91.000 HIS 6 0.900 4.075 -9.271 -13.160 -99.200 -91.000 TYR 14 0.840 -2.298 -10.150 -14.139 -99.200 -91.000 TYR 15 0.840 -3.828 -2.292 -11.539 -99.200 -91.000 TYR 16 0.840 -0.761 -11.761 -6.641 -99.200 -91.000 TRP 25 1.040 -9.879 -9.190 -14.087 -99.200 -91.000 TRP6 25 1.020 -8.103 -10.103 -15.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr7A17 GLY 10 HA2 0.09 0.03 0.22 -0.51 4.01 3.84 1zr7A17 GLY 10 HA3 0.14 -0.04 0.18 -0.51 4.01 3.79 1zr7A17 SER 11 H 0.30 0.08 0.14 -0.55 8.46 8.43 1zr7A17 SER 11 HA 0.07 0.29 0.88 -0.75 4.49 4.98 1zr7A17 SER 11 HB2 -0.05 -0.08 0.16 -0.04 3.95 3.95 1zr7A17 SER 11 HB3 0.01 0.10 -0.01 -0.04 3.93 3.99 1zr7A17 TRP 12 H 0.50 0.14 0.05 -0.55 7.97 8.10 1zr7A17 TRP 12 HA 0.05 0.01 0.57 -0.75 4.62 4.51 1zr7A17 TRP 12 HB2 0.04 0.06 0.10 -0.04 3.23 3.39 1zr7A17 TRP 12 HB3 0.09 0.03 -0.12 -0.04 3.23 3.20 1zr7A17 TRP 12 HD1 -0.01 -0.07 0.12 -0.04 7.22 7.22 1zr7A17 TRP 12 HE1 -0.03 0.04 0.02 -0.04 10.20 10.19 1zr7A17 TRP 12 HE3 0.05 0.01 -0.28 -0.04 7.59 7.32 1zr7A17 TRP 12 HZ2 -0.05 0.04 -0.01 -0.04 7.44 7.38 1zr7A17 TRP 12 HZ3 -0.04 0.06 -0.21 -0.04 7.13 6.89 1zr7A17 TRP 12 HH2 -0.07 0.05 -0.08 -0.04 7.19 7.05 1zr7A17 THR 13 H 0.18 0.59 0.43 -0.55 8.28 8.93 1zr7A17 THR 13 HA 0.08 0.12 0.74 -0.75 4.39 4.58 1zr7A17 THR 13 HB -0.05 0.01 0.01 -0.04 4.32 4.24 1zr7A17 THR 13 HG23 0.06 0.01 -0.00 -0.04 1.22 1.25 1zr7A17 GLU 14 H -0.04 0.17 0.14 -0.55 8.60 8.32 1zr7A17 GLU 14 HA -0.15 0.16 0.81 -0.75 4.29 4.35 1zr7A17 GLU 14 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 1zr7A17 GLU 14 HB3 -0.13 -0.01 0.12 -0.04 1.99 1.92 1zr7A17 GLU 14 HG2 -0.40 0.02 -0.19 -0.04 2.34 1.73 1zr7A17 GLU 14 HG3 -0.47 -0.00 -0.14 -0.04 2.34 1.69 1zr7A17 HIS 15 H -0.30 0.69 0.32 -0.55 8.41 8.57 1zr7A17 HIS 15 HA -0.25 0.11 0.93 -0.75 4.63 4.67 1zr7A17 HIS 15 HB2 -0.21 0.01 -0.04 -0.04 3.26 2.99 1zr7A17 HIS 15 HB3 -0.42 0.00 -0.10 -0.04 3.20 2.65 1zr7A17 HIS 15 HD2 -0.10 -0.02 0.09 -0.04 6.97 6.90 1zr7A17 HIS 15 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1zr7A17 LYS 16 H -0.10 0.17 0.13 -0.55 8.42 8.07 1zr7A17 LYS 16 HA -0.23 0.19 0.92 -0.75 4.32 4.45 1zr7A17 LYS 16 HB2 0.01 -0.07 -0.21 -0.04 1.87 1.56 1zr7A17 LYS 16 HB3 -0.07 -0.04 -0.08 -0.04 1.79 1.56 1zr7A17 LYS 16 HG2 -0.04 -0.01 0.08 -0.04 1.46 1.45 1zr7A17 LYS 16 HG3 0.00 0.06 0.00 -0.04 1.46 1.48 1zr7A17 LYS 16 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1zr7A17 LYS 16 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1zr7A17 LYS 16 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1zr7A17 LYS 16 HE3 0.02 0.10 -0.09 -0.04 2.99 2.98 1zr7A17 SER 17 H 0.32 0.66 0.29 -0.55 8.46 9.18 1zr7A17 SER 17 HA 0.32 0.17 0.41 -0.75 4.49 4.63 1zr7A17 SER 17 HB2 0.27 0.09 0.15 -0.04 3.95 4.41 1zr7A17 SER 17 HB3 0.46 0.16 0.22 -0.04 3.93 4.74 1zr7A17 PRO 18 HA 0.04 0.15 0.42 -0.51 4.44 4.53 1zr7A17 PRO 18 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 1zr7A17 PRO 18 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1zr7A17 PRO 18 HG2 0.05 0.04 0.00 -0.04 2.03 2.08 1zr7A17 PRO 18 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1zr7A17 PRO 18 HD2 0.12 0.07 0.21 -0.04 3.68 4.05 1zr7A17 PRO 18 HD3 0.09 0.19 0.19 -0.04 3.65 4.09 1zr7A17 ASP 19 H 0.09 -0.04 -0.68 -0.55 8.40 7.22 1zr7A17 ASP 19 HA 0.03 0.23 0.77 -0.75 4.63 4.91 1zr7A17 ASP 19 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.65 1zr7A17 ASP 19 HB3 0.05 -0.02 -0.11 -0.04 2.70 2.58 1zr7A17 GLY 20 H 0.07 0.27 -0.29 -0.55 8.43 7.94 1zr7A17 GLY 20 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 1zr7A17 GLY 20 HA3 0.03 0.20 0.73 -0.51 4.01 4.45 1zr7A17 ARG 21 H 0.13 0.12 0.02 -0.55 8.46 8.18 1zr7A17 ARG 21 HA 0.11 0.23 0.86 -0.75 4.34 4.78 1zr7A17 ARG 21 HB2 0.08 0.05 -0.23 -0.04 1.90 1.76 1zr7A17 ARG 21 HB3 0.39 -0.11 0.15 -0.04 1.80 2.19 1zr7A17 ARG 21 HG2 -0.34 -0.02 -0.05 -0.04 1.67 1.22 1zr7A17 ARG 21 HG3 0.39 0.09 -0.21 -0.04 1.67 1.90 1zr7A17 ARG 21 HD2 0.01 0.09 0.10 -0.04 3.22 3.38 1zr7A17 ARG 21 HD3 -0.18 -0.01 -0.03 -0.04 3.22 2.95 1zr7A17 THR 22 H 0.09 0.20 0.03 -0.55 8.28 8.06 1zr7A17 THR 22 HA -0.09 -0.03 0.42 -0.75 4.39 3.94 1zr7A17 THR 22 HB -0.00 0.03 0.12 -0.04 4.32 4.43 1zr7A17 THR 22 HG23 -0.23 0.01 -0.17 -0.04 1.22 0.79 1zr7A17 TYR 23 H -0.41 0.50 0.38 -0.55 8.29 8.21 1zr7A17 TYR 23 HA 0.08 0.18 1.03 -0.75 4.56 5.10 1zr7A17 TYR 23 HB2 -0.41 0.10 0.06 -0.04 3.06 2.77 1zr7A17 TYR 23 HB3 0.02 -0.08 -0.06 -0.04 2.98 2.82 1zr7A17 TYR 23 HD2 0.11 0.02 -0.14 -0.04 7.15 7.10 1zr7A17 TYR 23 HE2 0.03 -0.10 -0.17 -0.04 6.85 6.57 1zr7A17 TYR 24 H 0.37 0.52 0.25 -0.55 8.29 8.88 1zr7A17 TYR 24 HA 0.18 0.21 0.92 -0.75 4.56 5.12 1zr7A17 TYR 24 HB2 0.23 0.04 -0.05 -0.04 3.06 3.24 1zr7A17 TYR 24 HB3 0.34 -0.04 -0.09 -0.04 2.98 3.15 1zr7A17 TYR 24 HD2 0.11 0.06 -0.31 -0.04 7.15 6.97 1zr7A17 TYR 24 HE2 0.05 0.05 -0.18 -0.04 6.85 6.73 1zr7A17 TYR 25 H 0.39 0.64 0.30 -0.55 8.29 9.07 1zr7A17 TYR 25 HA 0.08 0.22 1.14 -0.75 4.56 5.25 1zr7A17 TYR 25 HB2 0.19 -0.00 -0.11 -0.04 3.06 3.09 1zr7A17 TYR 25 HB3 0.13 -0.03 0.12 -0.04 2.98 3.15 1zr7A17 TYR 25 HD2 -0.04 -0.12 -0.33 -0.04 7.15 6.62 1zr7A17 TYR 25 HE2 -0.07 -0.02 -0.20 -0.04 6.85 6.51 1zr7A17 ASN 26 H -0.79 0.49 0.19 -0.55 8.53 7.87 1zr7A17 ASN 26 HA -0.95 0.05 0.66 -0.75 4.76 3.77 1zr7A17 ASN 26 HB2 -3.60 0.13 0.06 -0.04 2.88 -0.57 1zr7A17 ASN 26 HB3 -1.14 -0.11 0.17 -0.04 2.79 1.67 1zr7A17 ASN 26 HD21 -2.00 0.07 -0.02 -0.04 7.03 5.04 1zr7A17 ASN 26 HD22 -0.66 0.06 0.02 -0.04 7.74 7.12 1zr7A17 THR 27 H -0.31 0.34 0.19 -0.55 8.28 7.95 1zr7A17 THR 27 HA 0.02 0.17 0.59 -0.75 4.39 4.42 1zr7A17 THR 27 HB 0.02 0.02 0.14 -0.04 4.32 4.46 1zr7A17 THR 27 HG23 0.07 0.06 0.15 -0.04 1.22 1.45 1zr7A17 GLU 28 H -0.35 -0.04 -0.13 -0.55 8.60 7.53 1zr7A17 GLU 28 HA -0.10 0.20 0.57 -0.75 4.29 4.20 1zr7A17 GLU 28 HB2 -0.14 -0.04 0.08 -0.04 2.09 1.95 1zr7A17 GLU 28 HB3 -0.18 -0.02 0.02 -0.04 1.99 1.76 1zr7A17 GLU 28 HG2 -0.06 0.03 -0.07 -0.04 2.34 2.20 1zr7A17 GLU 28 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 1zr7A17 THR 29 H -0.38 -0.08 -0.14 -0.55 8.28 7.13 1zr7A17 THR 29 HA -0.13 0.26 0.77 -0.75 4.39 4.52 1zr7A17 THR 29 HB -0.14 0.06 0.07 -0.04 4.32 4.27 1zr7A17 THR 29 HG23 -0.11 -0.01 -0.08 -0.04 1.22 0.98 1zr7A17 LYS 30 H -0.35 -0.02 -0.32 -0.55 8.42 7.17 1zr7A17 LYS 30 HA -0.31 0.12 0.35 -0.75 4.32 3.72 1zr7A17 LYS 30 HB2 -0.07 0.17 0.15 -0.04 1.87 2.08 1zr7A17 LYS 30 HB3 0.07 -0.05 0.15 -0.04 1.79 1.91 1zr7A17 LYS 30 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.30 1zr7A17 LYS 30 HG3 -0.06 0.07 -0.29 -0.04 1.46 1.14 1zr7A17 LYS 30 HD2 -0.08 0.01 -0.56 -0.04 1.69 1.01 1zr7A17 LYS 30 HD3 -0.05 0.08 -0.26 -0.04 1.68 1.40 1zr7A17 LYS 30 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1zr7A17 LYS 30 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1zr7A17 GLN 31 H -0.71 -0.01 -0.03 -0.55 8.47 7.17 1zr7A17 GLN 31 HA -0.24 0.26 0.91 -0.75 4.36 4.53 1zr7A17 GLN 31 HB2 -0.31 -0.12 -0.02 -0.04 2.15 1.66 1zr7A17 GLN 31 HB3 -0.13 0.03 0.09 -0.04 2.02 1.97 1zr7A17 GLN 31 HG2 -0.20 0.04 -0.35 -0.04 2.40 1.85 1zr7A17 GLN 31 HG3 -0.09 -0.02 -0.05 -0.04 2.39 2.18 1zr7A17 GLN 31 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.85 1zr7A17 GLN 31 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 1zr7A17 SER 32 H -0.12 0.23 0.22 -0.55 8.46 8.25 1zr7A17 SER 32 HA 0.02 0.26 1.09 -0.75 4.49 5.10 1zr7A17 SER 32 HB2 0.04 0.08 0.05 -0.04 3.95 4.08 1zr7A17 SER 32 HB3 0.13 -0.03 -0.15 -0.04 3.93 3.84 1zr7A17 THR 33 H 0.06 0.87 0.40 -0.55 8.28 9.06 1zr7A17 THR 33 HA -0.24 0.10 0.70 -0.75 4.39 4.20 1zr7A17 THR 33 HB 0.10 0.05 -0.17 -0.04 4.32 4.27 1zr7A17 THR 33 HG23 0.22 0.03 -0.16 -0.04 1.22 1.27 1zr7A17 TRP 34 H 0.11 0.14 0.20 -0.55 7.97 7.87 1zr7A17 TRP 34 HA 0.23 0.19 0.85 -0.75 4.62 5.14 1zr7A17 TRP 34 HB2 0.09 -0.01 0.07 -0.04 3.23 3.34 1zr7A17 TRP 34 HB3 0.11 0.04 0.11 -0.04 3.23 3.46 1zr7A17 TRP 34 HD1 0.06 0.01 0.04 -0.04 7.22 7.28 1zr7A17 TRP 34 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 1zr7A17 TRP 34 HE3 0.17 0.09 -0.11 -0.04 7.59 7.69 1zr7A17 TRP 34 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.33 1zr7A17 TRP 34 HZ3 0.20 0.02 -0.07 -0.04 7.13 7.23 1zr7A17 TRP 34 HH2 -0.04 -0.02 -0.04 -0.04 7.19 7.04 1zr7A17 GLU 35 H 0.22 -0.02 0.03 -0.55 8.60 8.29 1zr7A17 GLU 35 HA 0.18 0.16 0.88 -0.75 4.29 4.76 1zr7A17 GLU 35 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1zr7A17 GLU 35 HB3 0.12 -0.06 0.02 -0.04 1.99 2.03 1zr7A17 GLU 35 HG2 0.06 -0.18 0.05 -0.04 2.34 2.22 1zr7A17 GLU 35 HG3 -0.06 0.51 -0.23 -0.04 2.34 2.52 1zr7A17 LYS 36 H -0.11 0.05 0.11 -0.55 8.42 7.92 1zr7A17 LYS 36 HA -1.37 0.09 0.28 -0.75 4.32 2.57 1zr7A17 LYS 36 HB2 -0.20 -0.03 0.15 -0.04 1.87 1.75 1zr7A17 LYS 36 HB3 -0.33 -0.22 0.02 -0.04 1.79 1.22 1zr7A17 LYS 36 HG2 -0.70 0.06 0.04 -0.04 1.46 0.82 1zr7A17 LYS 36 HG3 -0.10 0.02 0.05 -0.04 1.46 1.39 1zr7A17 LYS 36 HD2 -0.15 -0.06 0.03 -0.04 1.69 1.47 1zr7A17 LYS 36 HD3 -0.24 0.03 0.03 -0.04 1.68 1.46 1zr7A17 LYS 36 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 1zr7A17 LYS 36 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1zr7A17 PRO 37 HA -0.95 0.13 0.34 -0.51 4.44 3.45 1zr7A17 PRO 37 HB2 -1.16 0.04 -0.00 -0.04 2.28 1.12 1zr7A17 PRO 37 HB3 -2.20 -0.03 0.06 -0.04 2.02 -0.19 1zr7A17 PRO 37 HG2 -0.48 0.03 0.00 -0.04 2.03 1.54 1zr7A17 PRO 37 HG3 -0.51 0.06 0.02 -0.04 2.03 1.56 1zr7A17 PRO 37 HD2 -0.59 0.04 0.18 -0.04 3.68 3.26 1zr7A17 PRO 37 HD3 -0.92 0.15 0.10 -0.04 3.65 2.94 1zr7A17 ASP 38 H -0.36 -0.06 -0.47 -0.55 8.40 6.96 1zr7A17 ASP 38 HA -0.21 0.15 0.62 -0.75 4.63 4.43 1zr7A17 ASP 38 HB2 -0.17 -0.11 0.08 -0.04 2.71 2.47 1zr7A17 ASP 38 HB3 -0.12 0.03 -0.05 -0.04 2.70 2.51 1zr7A17 ASP 39 H -0.16 -0.05 -0.12 -0.55 8.40 7.52 1zr7A17 ASP 39 HA -0.08 0.24 0.51 -0.75 4.63 4.55 1zr7A17 ASP 39 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 1zr7A17 ASP 39 HB3 -0.06 0.01 -0.02 -0.04 2.70 2.59