============================================================================= 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 1.342 -2.875 8.949 -99.200 -91.000 HIS 26 0.900 2.914 -9.163 4.758 -99.200 -91.000 TRP 28 1.040 0.581 -4.400 5.358 -99.200 -91.000 TRP6 28 1.020 0.240 -6.285 6.796 -99.200 -91.000 TRP 31 1.040 7.943 3.082 5.496 -99.200 -91.000 TRP6 31 1.020 8.083 5.050 4.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk6A1 ALA 1 HA 0.00 -0.04 0.21 -0.75 4.34 3.76 1qk6A1 ALA 1 HB3 0.01 -0.04 0.04 -0.04 1.41 1.38 1qk6A1 CYS 2 H -0.00 0.14 0.12 -0.55 8.50 8.21 1qk6A1 CYS 2 HA -0.01 0.24 0.83 -0.75 4.58 4.88 1qk6A1 CYS 2 HB2 -0.03 -0.13 0.04 -0.04 2.97 2.81 1qk6A1 CYS 2 HB3 -0.01 0.04 -0.18 -0.04 2.97 2.77 1qk6A1 LYS 3 H -0.02 0.10 0.11 -0.55 8.42 8.05 1qk6A1 LYS 3 HA -0.01 0.11 0.48 -0.75 4.32 4.14 1qk6A1 LYS 3 HB2 -0.03 -0.02 0.03 -0.04 1.87 1.82 1qk6A1 LYS 3 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.75 1qk6A1 LYS 3 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1qk6A1 LYS 3 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1qk6A1 LYS 3 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 1qk6A1 LYS 3 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 1qk6A1 LYS 3 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 1qk6A1 LYS 3 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.96 1qk6A1 GLY 4 H -0.02 0.07 0.08 -0.55 8.43 8.01 1qk6A1 GLY 4 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 1qk6A1 GLY 4 HA3 -0.04 0.14 0.52 -0.51 4.01 4.13 1qk6A1 VAL 5 H -0.03 0.10 0.10 -0.55 8.24 7.86 1qk6A1 VAL 5 HA -0.16 0.09 0.54 -0.75 4.13 3.85 1qk6A1 VAL 5 HB 0.03 0.04 -0.02 -0.04 2.12 2.13 1qk6A1 VAL 5 HG13 -0.15 0.01 -0.01 -0.04 0.97 0.78 1qk6A1 VAL 5 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.78 1qk6A1 PHE 6 H -0.04 0.42 0.12 -0.55 8.34 8.28 1qk6A1 PHE 6 HA -0.43 0.10 0.33 -0.75 4.62 3.86 1qk6A1 PHE 6 HB2 -0.26 -0.03 -0.45 -0.04 3.15 2.37 1qk6A1 PHE 6 HB3 -0.32 0.01 0.25 -0.04 3.06 2.96 1qk6A1 PHE 6 HD2 -0.54 -0.03 0.03 -0.04 7.28 6.70 1qk6A1 PHE 6 HE2 -0.83 -0.01 0.00 -0.04 7.38 6.50 1qk6A1 PHE 6 HZ -0.53 -0.01 -0.01 -0.04 7.32 6.74 1qk6A1 ASP 7 H 0.00 0.05 -0.21 -0.55 8.40 7.70 1qk6A1 ASP 7 HA 0.04 0.19 0.77 -0.75 4.63 4.88 1qk6A1 ASP 7 HB2 -0.00 0.05 -0.23 -0.04 2.71 2.49 1qk6A1 ASP 7 HB3 -0.00 -0.06 -0.02 -0.04 2.70 2.57 1qk6A1 ALA 8 H 0.08 0.18 0.13 -0.55 8.40 8.25 1qk6A1 ALA 8 HA 0.12 0.23 0.63 -0.75 4.34 4.56 1qk6A1 ALA 8 HB3 0.08 0.00 0.15 -0.04 1.41 1.60 1qk6A1 CYS 9 H 0.03 0.19 0.17 -0.55 8.50 8.34 1qk6A1 CYS 9 HA 0.01 0.18 0.78 -0.75 4.58 4.79 1qk6A1 CYS 9 HB2 -0.01 -0.09 0.01 -0.04 2.97 2.84 1qk6A1 CYS 9 HB3 0.00 0.06 -0.19 -0.04 2.97 2.80 1qk6A1 THR 10 H -0.01 0.11 0.10 -0.55 8.28 7.94 1qk6A1 THR 10 HA -0.02 0.24 0.69 -0.75 4.39 4.54 1qk6A1 THR 10 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 1qk6A1 THR 10 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1qk6A1 PRO 11 HA -0.03 -0.03 0.53 -0.51 4.44 4.40 1qk6A1 PRO 11 HB2 -0.03 0.02 -0.00 -0.04 2.28 2.23 1qk6A1 PRO 11 HB3 -0.04 0.19 0.01 -0.04 2.02 2.14 1qk6A1 PRO 11 HG2 -0.04 0.02 0.10 -0.04 2.03 2.08 1qk6A1 PRO 11 HG3 -0.05 0.08 0.04 -0.04 2.03 2.06 1qk6A1 PRO 11 HD2 -0.03 0.08 0.23 -0.04 3.68 3.93 1qk6A1 PRO 11 HD3 -0.04 0.34 0.28 -0.04 3.65 4.20 1qk6A1 GLY 12 H -0.02 0.11 0.20 -0.55 8.43 8.18 1qk6A1 GLY 12 HA2 -0.01 0.22 0.68 -0.51 4.01 4.38 1qk6A1 GLY 12 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 1qk6A1 LYS 13 H -0.01 0.18 -0.50 -0.55 8.42 7.53 1qk6A1 LYS 13 HA -0.01 0.19 0.60 -0.75 4.32 4.34 1qk6A1 LYS 13 HB2 -0.01 0.10 0.01 -0.04 1.87 1.93 1qk6A1 LYS 13 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1qk6A1 LYS 13 HG2 -0.01 0.05 -0.12 -0.04 1.46 1.34 1qk6A1 LYS 13 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1qk6A1 LYS 13 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1qk6A1 LYS 13 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1qk6A1 LYS 13 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1qk6A1 LYS 13 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1qk6A1 ASN 14 H -0.01 -0.08 -0.07 -0.55 8.53 7.82 1qk6A1 ASN 14 HA -0.01 -0.03 0.26 -0.75 4.76 4.23 1qk6A1 ASN 14 HB2 -0.01 0.23 -0.17 -0.04 2.88 2.89 1qk6A1 ASN 14 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 1qk6A1 ASN 14 HD21 -0.01 0.08 -0.00 -0.04 7.03 7.06 1qk6A1 ASN 14 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1qk6A1 GLU 15 H -0.01 -0.04 -0.11 -0.55 8.60 7.89 1qk6A1 GLU 15 HA -0.01 0.20 0.55 -0.75 4.29 4.28 1qk6A1 GLU 15 HB2 -0.01 -0.13 0.10 -0.04 2.09 2.01 1qk6A1 GLU 15 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 1qk6A1 GLU 15 HG2 -0.01 0.10 0.00 -0.04 2.34 2.39 1qk6A1 GLU 15 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.19 1qk6A1 CYS 16 H -0.02 -0.12 -0.07 -0.55 8.50 7.73 1qk6A1 CYS 16 HA -0.04 0.02 0.42 -0.75 4.58 4.23 1qk6A1 CYS 16 HB2 -0.04 -0.09 -0.04 -0.04 2.97 2.76 1qk6A1 CYS 16 HB3 -0.06 0.17 -0.20 -0.04 2.97 2.84 1qk6A1 CYS 17 H -0.08 0.04 0.05 -0.55 8.50 7.96 1qk6A1 CYS 17 HA -0.02 0.18 0.36 -0.75 4.58 4.34 1qk6A1 CYS 17 HB2 -0.11 0.01 0.09 -0.04 2.97 2.92 1qk6A1 CYS 17 HB3 -0.05 -0.22 0.01 -0.04 2.97 2.66 1qk6A1 PRO 18 HA 0.00 0.17 0.45 -0.51 4.44 4.56 1qk6A1 PRO 18 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1qk6A1 PRO 18 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1qk6A1 PRO 18 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 1qk6A1 PRO 18 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1qk6A1 PRO 18 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1qk6A1 PRO 18 HD3 0.00 0.24 0.18 -0.04 3.65 4.03 1qk6A1 ASN 19 H 0.04 0.08 -0.07 -0.55 8.53 8.04 1qk6A1 ASN 19 HA 0.14 0.10 0.46 -0.75 4.76 4.71 1qk6A1 ASN 19 HB2 0.22 -0.03 0.01 -0.04 2.88 3.04 1qk6A1 ASN 19 HB3 0.54 -0.02 0.06 -0.04 2.79 3.34 1qk6A1 ASN 19 HD21 0.10 -0.02 0.06 -0.04 7.03 7.13 1qk6A1 ASN 19 HD22 0.09 0.04 0.02 -0.04 7.74 7.85 1qk6A1 ARG 20 H -0.08 -0.00 -0.57 -0.55 8.46 7.25 1qk6A1 ARG 20 HA -0.11 0.14 0.83 -0.75 4.34 4.44 1qk6A1 ARG 20 HB2 -0.28 -0.06 -0.08 -0.04 1.90 1.44 1qk6A1 ARG 20 HB3 -0.30 -0.04 0.04 -0.04 1.80 1.46 1qk6A1 ARG 20 HG2 -1.08 -0.08 -0.25 -0.04 1.67 0.22 1qk6A1 ARG 20 HG3 -1.29 0.02 -0.28 -0.04 1.67 0.08 1qk6A1 ARG 20 HD2 -0.94 -0.04 -0.23 -0.04 3.22 1.96 1qk6A1 ARG 20 HD3 -0.41 -0.03 -0.12 -0.04 3.22 2.62 1qk6A1 VAL 21 H -0.07 0.48 0.27 -0.55 8.24 8.37 1qk6A1 VAL 21 HA -0.03 0.20 0.77 -0.75 4.13 4.31 1qk6A1 VAL 21 HB -0.01 -0.02 -0.06 -0.04 2.12 1.98 1qk6A1 VAL 21 HG13 0.01 0.02 -0.25 -0.04 0.97 0.72 1qk6A1 VAL 21 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1qk6A1 CYS 22 H -0.03 0.13 0.06 -0.55 8.50 8.12 1qk6A1 CYS 22 HA -0.03 0.10 0.45 -0.75 4.58 4.34 1qk6A1 CYS 22 HB2 -0.03 -0.14 0.04 -0.04 2.97 2.79 1qk6A1 CYS 22 HB3 -0.04 0.21 -0.33 -0.04 2.97 2.77 1qk6A1 SER 23 H -0.10 0.68 0.24 -0.55 8.46 8.74 1qk6A1 SER 23 HA -0.10 0.05 0.45 -0.75 4.49 4.14 1qk6A1 SER 23 HB2 -0.22 0.18 0.13 -0.04 3.95 4.00 1qk6A1 SER 23 HB3 -0.52 -0.23 0.11 -0.04 3.93 3.25 1qk6A1 ASP 24 H -0.12 0.10 0.22 -0.55 8.40 8.06 1qk6A1 ASP 24 HA -0.12 0.25 0.73 -0.75 4.63 4.74 1qk6A1 ASP 24 HB2 -0.08 0.02 0.14 -0.04 2.71 2.75 1qk6A1 ASP 24 HB3 -0.10 -0.01 0.07 -0.04 2.70 2.63 1qk6A1 LYS 25 H -0.19 0.01 0.14 -0.55 8.42 7.83 1qk6A1 LYS 25 HA -0.23 0.15 0.45 -0.75 4.32 3.93 1qk6A1 LYS 25 HB2 -0.40 -0.08 0.11 -0.04 1.87 1.47 1qk6A1 LYS 25 HB3 -0.41 0.07 0.03 -0.04 1.79 1.44 1qk6A1 LYS 25 HG2 -0.16 0.06 0.04 -0.04 1.46 1.36 1qk6A1 LYS 25 HG3 -0.15 -0.04 0.04 -0.04 1.46 1.27 1qk6A1 LYS 25 HD2 -0.10 -0.08 0.09 -0.04 1.69 1.55 1qk6A1 LYS 25 HD3 -0.12 0.03 0.04 -0.04 1.68 1.59 1qk6A1 LYS 25 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 1qk6A1 LYS 25 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.91 1qk6A1 HIS 26 H -0.45 -0.10 -0.21 -0.55 8.41 7.10 1qk6A1 HIS 26 HA -0.76 0.20 0.58 -0.75 4.63 3.89 1qk6A1 HIS 26 HB2 -1.53 -0.09 0.01 -0.04 3.26 1.61 1qk6A1 HIS 26 HB3 -4.07 0.06 -0.02 -0.04 3.20 -0.87 1qk6A1 HIS 26 HD2 -0.31 -0.07 0.01 -0.04 6.97 6.56 1qk6A1 HIS 26 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 1qk6A1 LYS 27 H -0.38 -0.14 -0.64 -0.55 8.42 6.71 1qk6A1 LYS 27 HA -0.15 0.22 0.32 -0.75 4.32 3.96 1qk6A1 LYS 27 HB2 -0.14 0.03 -0.56 -0.04 1.87 1.16 1qk6A1 LYS 27 HB3 -0.02 -0.02 0.24 -0.04 1.79 1.94 1qk6A1 LYS 27 HG2 -0.05 0.02 0.12 -0.04 1.46 1.50 1qk6A1 LYS 27 HG3 -0.08 0.04 0.02 -0.04 1.46 1.40 1qk6A1 LYS 27 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1qk6A1 LYS 27 HD3 0.00 -0.05 0.05 -0.04 1.68 1.65 1qk6A1 LYS 27 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1qk6A1 LYS 27 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1qk6A1 TRP 28 H -0.52 -0.01 -0.15 -0.55 7.97 6.74 1qk6A1 TRP 28 HA -0.10 0.13 0.57 -0.75 4.62 4.47 1qk6A1 TRP 28 HB2 -0.23 -0.11 -0.39 -0.04 3.23 2.46 1qk6A1 TRP 28 HB3 -0.14 0.15 -0.39 -0.04 3.23 2.81 1qk6A1 TRP 28 HD1 -0.45 0.09 -0.94 -0.04 7.22 5.88 1qk6A1 TRP 28 HE1 -0.68 -0.04 -0.10 -0.04 10.20 9.34 1qk6A1 TRP 28 HE3 -0.06 0.09 -0.13 -0.04 7.59 7.46 1qk6A1 TRP 28 HZ2 -0.44 -0.02 -0.03 -0.04 7.44 6.91 1qk6A1 TRP 28 HZ3 0.12 0.03 -0.00 -0.04 7.13 7.23 1qk6A1 TRP 28 HH2 0.20 -0.00 -0.01 -0.04 7.19 7.33 1qk6A1 CYS 29 H 0.13 0.35 0.02 -0.55 8.50 8.45 1qk6A1 CYS 29 HA 0.01 0.24 0.61 -0.75 4.58 4.68 1qk6A1 CYS 29 HB2 -0.01 0.18 0.12 -0.04 2.97 3.22 1qk6A1 CYS 29 HB3 -0.05 -0.21 0.11 -0.04 2.97 2.78 1qk6A1 LYS 30 H -0.06 0.46 0.38 -0.55 8.42 8.65 1qk6A1 LYS 30 HA -0.09 -0.01 0.62 -0.75 4.32 4.08 1qk6A1 LYS 30 HB2 0.16 -0.03 0.16 -0.04 1.87 2.11 1qk6A1 LYS 30 HB3 0.23 0.07 -0.12 -0.04 1.79 1.93 1qk6A1 LYS 30 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 1qk6A1 LYS 30 HG3 0.03 0.01 -0.03 -0.04 1.46 1.43 1qk6A1 LYS 30 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.57 1qk6A1 LYS 30 HD3 0.10 0.27 -0.02 -0.04 1.68 1.99 1qk6A1 LYS 30 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1qk6A1 LYS 30 HE3 0.19 -0.01 -0.01 -0.04 2.99 3.12 1qk6A1 TRP 31 H 0.17 0.10 0.16 -0.55 7.97 7.85 1qk6A1 TRP 31 HA 0.04 0.15 0.58 -0.75 4.62 4.64 1qk6A1 TRP 31 HB2 0.05 -0.00 0.08 -0.04 3.23 3.32 1qk6A1 TRP 31 HB3 0.04 -0.01 0.06 -0.04 3.23 3.27 1qk6A1 TRP 31 HD1 0.06 0.00 0.03 -0.04 7.22 7.26 1qk6A1 TRP 31 HE1 0.03 0.01 -0.02 -0.04 10.20 10.18 1qk6A1 TRP 31 HE3 0.03 0.03 0.04 -0.04 7.59 7.65 1qk6A1 TRP 31 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.38 1qk6A1 TRP 31 HZ3 0.02 -0.00 -0.08 -0.04 7.13 7.02 1qk6A1 TRP 31 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 1qk6A1 LYS 32 H 0.42 0.19 0.22 -0.55 8.42 8.70 1qk6A1 LYS 32 HA 0.12 0.14 0.72 -0.75 4.32 4.56 1qk6A1 LYS 32 HB2 0.14 0.00 0.10 -0.04 1.87 2.07 1qk6A1 LYS 32 HB3 0.09 -0.02 0.04 -0.04 1.79 1.86 1qk6A1 LYS 32 HG2 0.08 -0.06 -0.14 -0.04 1.46 1.30 1qk6A1 LYS 32 HG3 0.17 0.10 0.10 -0.04 1.46 1.79 1qk6A1 LYS 32 HD2 0.07 0.16 -0.23 -0.04 1.69 1.65 1qk6A1 LYS 32 HD3 0.11 -0.03 0.01 -0.04 1.68 1.73 1qk6A1 LYS 32 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.93 1qk6A1 LYS 32 HE3 0.05 -0.06 -0.07 -0.04 2.99 2.86 1qk6A1 LEU 33 H 0.18 0.10 0.04 -0.55 8.37 8.14 1qk6A1 LEU 33 HA 0.06 0.21 0.44 -0.75 4.35 4.32 1qk6A1 LEU 33 HB2 0.05 0.02 -0.29 -0.04 1.64 1.39 1qk6A1 LEU 33 HB3 0.02 -0.00 0.03 -0.04 1.64 1.65 1qk6A1 LEU 33 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 1qk6A1 LEU 33 HD13 0.03 0.04 0.03 -0.04 0.93 0.99 1qk6A1 LEU 33 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86