============================================================================= 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. PHE 6 1.000 0.433 -3.627 8.439 -99.200 -91.000 HIS 26 0.900 2.294 -8.635 3.240 -99.200 -91.000 TRP 28 1.040 -0.108 -4.277 4.608 -99.200 -91.000 TRP6 28 1.020 -0.908 -6.293 5.626 -99.200 -91.000 TRP 31 1.040 7.675 1.352 7.131 -99.200 -91.000 TRP6 31 1.020 8.168 3.613 6.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk6A7 ALA 1 HA 0.00 -0.10 0.22 -0.75 4.34 3.71 1qk6A7 ALA 1 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 1qk6A7 CYS 2 H -0.01 0.15 0.13 -0.55 8.50 8.22 1qk6A7 CYS 2 HA -0.01 0.16 0.64 -0.75 4.58 4.61 1qk6A7 CYS 2 HB2 -0.03 -0.15 -0.01 -0.04 2.97 2.74 1qk6A7 CYS 2 HB3 -0.02 0.18 -0.33 -0.04 2.97 2.76 1qk6A7 LYS 3 H -0.03 0.10 0.10 -0.55 8.42 8.04 1qk6A7 LYS 3 HA -0.02 0.09 0.47 -0.75 4.32 4.10 1qk6A7 LYS 3 HB2 -0.02 0.01 0.06 -0.04 1.87 1.87 1qk6A7 LYS 3 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.74 1qk6A7 LYS 3 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1qk6A7 LYS 3 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1qk6A7 LYS 3 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.66 1qk6A7 LYS 3 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 1qk6A7 LYS 3 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1qk6A7 LYS 3 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1qk6A7 GLY 4 H -0.03 0.07 0.07 -0.55 8.43 8.00 1qk6A7 GLY 4 HA2 -0.03 -0.02 0.39 -0.51 4.01 3.84 1qk6A7 GLY 4 HA3 -0.06 0.14 0.50 -0.51 4.01 4.09 1qk6A7 VAL 5 H -0.05 0.09 0.11 -0.55 8.24 7.85 1qk6A7 VAL 5 HA -0.24 0.13 0.62 -0.75 4.13 3.89 1qk6A7 VAL 5 HB 0.03 0.03 0.00 -0.04 2.12 2.14 1qk6A7 VAL 5 HG13 -0.13 0.01 0.06 -0.04 0.97 0.87 1qk6A7 VAL 5 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.88 1qk6A7 PHE 6 H -0.04 0.50 0.26 -0.55 8.34 8.51 1qk6A7 PHE 6 HA -0.52 0.04 0.27 -0.75 4.62 3.66 1qk6A7 PHE 6 HB2 -0.29 0.00 -0.42 -0.04 3.15 2.40 1qk6A7 PHE 6 HB3 -0.38 0.00 0.24 -0.04 3.06 2.88 1qk6A7 PHE 6 HD2 -0.63 -0.03 0.02 -0.04 7.28 6.60 1qk6A7 PHE 6 HE2 -0.82 -0.01 0.01 -0.04 7.38 6.52 1qk6A7 PHE 6 HZ -0.40 -0.00 -0.01 -0.04 7.32 6.87 1qk6A7 ASP 7 H -0.00 0.11 -0.25 -0.55 8.40 7.71 1qk6A7 ASP 7 HA 0.04 0.15 0.64 -0.75 4.63 4.70 1qk6A7 ASP 7 HB2 -0.01 -0.00 -0.16 -0.04 2.71 2.50 1qk6A7 ASP 7 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.62 1qk6A7 ALA 8 H 0.08 0.18 0.16 -0.55 8.40 8.28 1qk6A7 ALA 8 HA 0.16 0.23 0.62 -0.75 4.34 4.59 1qk6A7 ALA 8 HB3 0.09 -0.01 0.13 -0.04 1.41 1.58 1qk6A7 CYS 9 H 0.04 0.36 0.12 -0.55 8.50 8.47 1qk6A7 CYS 9 HA 0.01 0.06 0.63 -0.75 4.58 4.52 1qk6A7 CYS 9 HB2 -0.01 0.02 -0.09 -0.04 2.97 2.86 1qk6A7 CYS 9 HB3 0.01 0.06 -0.32 -0.04 2.97 2.67 1qk6A7 THR 10 H -0.01 0.08 0.12 -0.55 8.28 7.93 1qk6A7 THR 10 HA -0.03 0.23 0.68 -0.75 4.39 4.51 1qk6A7 THR 10 HB -0.01 -0.14 0.07 -0.04 4.32 4.20 1qk6A7 THR 10 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.12 1qk6A7 PRO 11 HA -0.03 0.05 0.50 -0.51 4.44 4.45 1qk6A7 PRO 11 HB2 -0.04 0.00 0.01 -0.04 2.28 2.22 1qk6A7 PRO 11 HB3 -0.05 0.23 0.08 -0.04 2.02 2.24 1qk6A7 PRO 11 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 1qk6A7 PRO 11 HG3 -0.07 0.02 -0.02 -0.04 2.03 1.92 1qk6A7 PRO 11 HD2 -0.04 0.07 0.21 -0.04 3.68 3.87 1qk6A7 PRO 11 HD3 -0.06 0.31 0.22 -0.04 3.65 4.08 1qk6A7 GLY 12 H -0.02 0.17 0.16 -0.55 8.43 8.20 1qk6A7 GLY 12 HA2 -0.02 0.11 0.51 -0.51 4.01 4.10 1qk6A7 GLY 12 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 1qk6A7 LYS 13 H -0.01 0.16 -0.33 -0.55 8.42 7.68 1qk6A7 LYS 13 HA -0.01 0.17 0.79 -0.75 4.32 4.52 1qk6A7 LYS 13 HB2 -0.01 -0.01 -0.29 -0.04 1.87 1.52 1qk6A7 LYS 13 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 1qk6A7 LYS 13 HG2 -0.01 0.13 -0.07 -0.04 1.46 1.47 1qk6A7 LYS 13 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1qk6A7 LYS 13 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1qk6A7 LYS 13 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1qk6A7 LYS 13 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 1qk6A7 LYS 13 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1qk6A7 ASN 14 H -0.01 0.47 0.20 -0.55 8.53 8.64 1qk6A7 ASN 14 HA -0.01 0.16 0.86 -0.75 4.76 5.02 1qk6A7 ASN 14 HB2 -0.01 -0.10 0.15 -0.04 2.88 2.88 1qk6A7 ASN 14 HB3 -0.01 0.09 -0.01 -0.04 2.79 2.82 1qk6A7 ASN 14 HD21 -0.01 -0.12 0.09 -0.04 7.03 6.95 1qk6A7 ASN 14 HD22 -0.00 0.07 -0.04 -0.04 7.74 7.72 1qk6A7 GLU 15 H -0.01 0.16 0.13 -0.55 8.60 8.34 1qk6A7 GLU 15 HA -0.01 0.00 0.57 -0.75 4.29 4.09 1qk6A7 GLU 15 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.20 1qk6A7 GLU 15 HB3 -0.01 0.13 0.01 -0.04 1.99 2.08 1qk6A7 GLU 15 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1qk6A7 GLU 15 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1qk6A7 CYS 16 H -0.02 0.07 0.12 -0.55 8.50 8.13 1qk6A7 CYS 16 HA -0.03 0.11 0.62 -0.75 4.58 4.53 1qk6A7 CYS 16 HB2 -0.03 -0.04 -0.04 -0.04 2.97 2.82 1qk6A7 CYS 16 HB3 -0.04 0.14 -0.15 -0.04 2.97 2.87 1qk6A7 CYS 17 H -0.07 0.02 0.02 -0.55 8.50 7.92 1qk6A7 CYS 17 HA -0.03 0.16 0.36 -0.75 4.58 4.32 1qk6A7 CYS 17 HB2 -0.15 -0.12 0.02 -0.04 2.97 2.67 1qk6A7 CYS 17 HB3 -0.06 -0.07 0.09 -0.04 2.97 2.88 1qk6A7 PRO 18 HA 0.02 0.17 0.47 -0.51 4.44 4.58 1qk6A7 PRO 18 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1qk6A7 PRO 18 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1qk6A7 PRO 18 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 1qk6A7 PRO 18 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1qk6A7 PRO 18 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 1qk6A7 PRO 18 HD3 0.00 0.24 0.17 -0.04 3.65 4.02 1qk6A7 ASN 19 H 0.04 0.04 -0.08 -0.55 8.53 7.99 1qk6A7 ASN 19 HA 0.15 0.22 0.61 -0.75 4.76 4.98 1qk6A7 ASN 19 HB2 0.28 -0.03 0.00 -0.04 2.88 3.09 1qk6A7 ASN 19 HB3 0.61 -0.07 0.01 -0.04 2.79 3.30 1qk6A7 ASN 19 HD21 0.21 -0.04 -0.01 -0.04 7.03 7.15 1qk6A7 ASN 19 HD22 0.12 0.01 -0.02 -0.04 7.74 7.81 1qk6A7 ARG 20 H -0.06 -0.05 -0.46 -0.55 8.46 7.34 1qk6A7 ARG 20 HA -0.04 0.15 0.81 -0.75 4.34 4.50 1qk6A7 ARG 20 HB2 -0.26 -0.08 -0.08 -0.04 1.90 1.43 1qk6A7 ARG 20 HB3 -0.20 -0.07 -0.09 -0.04 1.80 1.41 1qk6A7 ARG 20 HG2 -0.66 -0.09 -0.83 -0.04 1.67 0.05 1qk6A7 ARG 20 HG3 -1.11 -0.06 -0.39 -0.04 1.67 0.07 1qk6A7 ARG 20 HD2 -0.46 0.12 -0.20 -0.04 3.22 2.64 1qk6A7 ARG 20 HD3 -0.75 -0.11 -0.22 -0.04 3.22 2.10 1qk6A7 VAL 21 H -0.04 0.43 0.29 -0.55 8.24 8.37 1qk6A7 VAL 21 HA -0.02 0.19 0.71 -0.75 4.13 4.26 1qk6A7 VAL 21 HB -0.01 -0.03 -0.04 -0.04 2.12 2.01 1qk6A7 VAL 21 HG13 0.02 0.03 -0.29 -0.04 0.97 0.69 1qk6A7 VAL 21 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1qk6A7 CYS 22 H -0.03 0.17 0.06 -0.55 8.50 8.16 1qk6A7 CYS 22 HA -0.03 0.11 0.43 -0.75 4.58 4.34 1qk6A7 CYS 22 HB2 -0.03 -0.10 0.08 -0.04 2.97 2.88 1qk6A7 CYS 22 HB3 -0.04 0.14 -0.31 -0.04 2.97 2.72 1qk6A7 SER 23 H -0.11 0.60 0.30 -0.55 8.46 8.70 1qk6A7 SER 23 HA -0.11 0.05 0.47 -0.75 4.49 4.15 1qk6A7 SER 23 HB2 -0.13 0.14 0.14 -0.04 3.95 4.06 1qk6A7 SER 23 HB3 -0.45 -0.14 0.13 -0.04 3.93 3.43 1qk6A7 ASP 24 H -0.16 0.10 0.23 -0.55 8.40 8.02 1qk6A7 ASP 24 HA -0.13 0.25 0.72 -0.75 4.63 4.72 1qk6A7 ASP 24 HB2 -0.09 0.05 0.14 -0.04 2.71 2.77 1qk6A7 ASP 24 HB3 -0.12 -0.05 0.13 -0.04 2.70 2.62 1qk6A7 LYS 25 H -0.27 0.02 0.14 -0.55 8.42 7.77 1qk6A7 LYS 25 HA -0.23 0.16 0.46 -0.75 4.32 3.96 1qk6A7 LYS 25 HB2 -0.46 -0.08 0.13 -0.04 1.87 1.41 1qk6A7 LYS 25 HB3 -0.41 0.06 0.00 -0.04 1.79 1.41 1qk6A7 LYS 25 HG2 -0.17 -0.01 0.02 -0.04 1.46 1.25 1qk6A7 LYS 25 HG3 -0.18 0.00 0.05 -0.04 1.46 1.29 1qk6A7 LYS 25 HD2 -0.17 0.01 0.02 -0.04 1.69 1.51 1qk6A7 LYS 25 HD3 -0.14 0.04 0.04 -0.04 1.68 1.58 1qk6A7 LYS 25 HE2 -0.09 0.00 0.01 -0.04 2.99 2.87 1qk6A7 LYS 25 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.86 1qk6A7 HIS 26 H -0.56 -0.11 -0.27 -0.55 8.41 6.93 1qk6A7 HIS 26 HA -0.97 0.19 0.58 -0.75 4.63 3.67 1qk6A7 HIS 26 HB2 -1.20 -0.08 0.03 -0.04 3.26 1.97 1qk6A7 HIS 26 HB3 -3.94 0.04 -0.04 -0.04 3.20 -0.78 1qk6A7 HIS 26 HD2 -0.40 0.08 -0.05 -0.04 6.97 6.55 1qk6A7 HIS 26 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1qk6A7 LYS 27 H -0.40 -0.06 -0.58 -0.55 8.42 6.83 1qk6A7 LYS 27 HA -0.15 0.22 0.33 -0.75 4.32 3.97 1qk6A7 LYS 27 HB2 -0.08 0.25 -0.04 -0.04 1.87 1.96 1qk6A7 LYS 27 HB3 -0.03 -0.09 0.16 -0.04 1.79 1.79 1qk6A7 LYS 27 HG2 -0.06 -0.08 -0.04 -0.04 1.46 1.23 1qk6A7 LYS 27 HG3 -0.14 0.18 -0.04 -0.04 1.46 1.42 1qk6A7 LYS 27 HD2 -0.22 -0.06 -0.87 -0.04 1.69 0.50 1qk6A7 LYS 27 HD3 -0.07 -0.06 -0.19 -0.04 1.68 1.32 1qk6A7 LYS 27 HE2 -0.11 0.10 0.02 -0.04 2.99 2.96 1qk6A7 LYS 27 HE3 -0.13 0.02 0.01 -0.04 2.99 2.85 1qk6A7 TRP 28 H -0.58 -0.03 -0.28 -0.55 7.97 6.54 1qk6A7 TRP 28 HA -0.09 0.13 0.59 -0.75 4.62 4.49 1qk6A7 TRP 28 HB2 -0.20 -0.15 -0.53 -0.04 3.23 2.31 1qk6A7 TRP 28 HB3 -0.14 0.14 -0.39 -0.04 3.23 2.80 1qk6A7 TRP 28 HD1 -0.45 0.02 -1.15 -0.04 7.22 5.61 1qk6A7 TRP 28 HE1 -0.80 -0.05 -0.12 -0.04 10.20 9.19 1qk6A7 TRP 28 HE3 -0.07 0.07 -0.10 -0.04 7.59 7.45 1qk6A7 TRP 28 HZ2 -0.62 -0.03 -0.02 -0.04 7.44 6.73 1qk6A7 TRP 28 HZ3 0.08 0.01 0.01 -0.04 7.13 7.19 1qk6A7 TRP 28 HH2 0.09 -0.01 -0.00 -0.04 7.19 7.23 1qk6A7 CYS 29 H 0.15 0.25 -0.07 -0.55 8.50 8.29 1qk6A7 CYS 29 HA 0.01 0.28 0.56 -0.75 4.58 4.68 1qk6A7 CYS 29 HB2 -0.01 0.17 0.14 -0.04 2.97 3.23 1qk6A7 CYS 29 HB3 -0.09 -0.11 0.11 -0.04 2.97 2.84 1qk6A7 LYS 30 H 0.01 0.62 0.44 -0.55 8.42 8.93 1qk6A7 LYS 30 HA 0.03 0.08 0.96 -0.75 4.32 4.62 1qk6A7 LYS 30 HB2 0.17 0.04 0.09 -0.04 1.87 2.13 1qk6A7 LYS 30 HB3 0.24 -0.01 -0.05 -0.04 1.79 1.93 1qk6A7 LYS 30 HG2 0.01 -0.06 0.08 -0.04 1.46 1.44 1qk6A7 LYS 30 HG3 0.04 -0.01 0.18 -0.04 1.46 1.63 1qk6A7 LYS 30 HD2 0.10 0.18 -0.13 -0.04 1.69 1.80 1qk6A7 LYS 30 HD3 0.13 -0.02 -0.01 -0.04 1.68 1.73 1qk6A7 LYS 30 HE2 0.09 -0.10 0.01 -0.04 2.99 2.95 1qk6A7 LYS 30 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1qk6A7 TRP 31 H 0.18 0.08 0.16 -0.55 7.97 7.84 1qk6A7 TRP 31 HA 0.05 0.08 0.39 -0.75 4.62 4.39 1qk6A7 TRP 31 HB2 0.07 -0.03 0.14 -0.04 3.23 3.37 1qk6A7 TRP 31 HB3 0.05 0.02 -0.00 -0.04 3.23 3.25 1qk6A7 TRP 31 HD1 0.08 -0.00 0.06 -0.04 7.22 7.31 1qk6A7 TRP 31 HE1 0.04 0.00 -0.01 -0.04 10.20 10.19 1qk6A7 TRP 31 HE3 0.03 0.11 -0.09 -0.04 7.59 7.60 1qk6A7 TRP 31 HZ2 0.02 0.00 -0.04 -0.04 7.44 7.38 1qk6A7 TRP 31 HZ3 0.02 -0.00 -0.09 -0.04 7.13 7.02 1qk6A7 TRP 31 HH2 0.02 0.02 -0.05 -0.04 7.19 7.13 1qk6A7 LYS 32 H 0.38 0.56 0.19 -0.55 8.42 8.99 1qk6A7 LYS 32 HA 0.15 -0.06 0.47 -0.75 4.32 4.13 1qk6A7 LYS 32 HB2 0.09 -0.00 -0.36 -0.04 1.87 1.55 1qk6A7 LYS 32 HB3 0.08 0.04 0.00 -0.04 1.79 1.87 1qk6A7 LYS 32 HG2 0.09 -0.07 0.11 -0.04 1.46 1.54 1qk6A7 LYS 32 HG3 0.10 0.09 0.02 -0.04 1.46 1.63 1qk6A7 LYS 32 HD2 0.04 -0.06 -0.04 -0.04 1.69 1.60 1qk6A7 LYS 32 HD3 0.04 -0.00 -0.08 -0.04 1.68 1.59 1qk6A7 LYS 32 HE2 0.05 0.00 -0.08 -0.04 2.99 2.93 1qk6A7 LYS 32 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.91 1qk6A7 LEU 33 H 0.13 0.06 0.02 -0.55 8.37 8.03 1qk6A7 LEU 33 HA 0.10 0.30 0.68 -0.75 4.35 4.69 1qk6A7 LEU 33 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 1qk6A7 LEU 33 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1qk6A7 LEU 33 HG 0.06 -0.03 0.02 -0.04 1.64 1.64 1qk6A7 LEU 33 HD13 0.08 0.03 0.05 -0.04 0.93 1.05 1qk6A7 LEU 33 HD23 0.25 -0.05 -0.09 -0.04 0.89 0.96