============================================================================= 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 0.652 -5.743 8.062 -99.200 -91.000 HIS 26 0.900 5.191 -8.807 2.342 -99.200 -91.000 TRP 28 1.040 1.615 -5.482 4.059 -99.200 -91.000 TRP6 28 1.020 1.796 -7.803 4.620 -99.200 -91.000 TRP 31 1.040 6.705 3.301 6.637 -99.200 -91.000 TRP6 31 1.020 6.558 5.439 5.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk6A6 ALA 1 HA 0.00 -0.03 0.19 -0.75 4.34 3.75 1qk6A6 ALA 1 HB3 0.01 -0.03 0.03 -0.04 1.41 1.37 1qk6A6 CYS 2 H -0.00 0.20 0.10 -0.55 8.50 8.25 1qk6A6 CYS 2 HA -0.02 0.17 0.63 -0.75 4.58 4.61 1qk6A6 CYS 2 HB2 -0.04 -0.21 -0.11 -0.04 2.97 2.57 1qk6A6 CYS 2 HB3 -0.02 0.08 -0.33 -0.04 2.97 2.66 1qk6A6 LYS 3 H -0.03 0.06 0.08 -0.55 8.42 7.97 1qk6A6 LYS 3 HA -0.02 0.13 0.57 -0.75 4.32 4.25 1qk6A6 LYS 3 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 1qk6A6 LYS 3 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.75 1qk6A6 LYS 3 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.42 1qk6A6 LYS 3 HG3 -0.01 0.00 -0.12 -0.04 1.46 1.29 1qk6A6 LYS 3 HD2 -0.02 -0.08 -0.11 -0.04 1.69 1.44 1qk6A6 LYS 3 HD3 -0.02 0.19 0.06 -0.04 1.68 1.87 1qk6A6 LYS 3 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1qk6A6 LYS 3 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1qk6A6 GLY 4 H -0.02 0.09 0.07 -0.55 8.43 8.02 1qk6A6 GLY 4 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 1qk6A6 GLY 4 HA3 -0.05 0.14 0.57 -0.51 4.01 4.17 1qk6A6 VAL 5 H -0.01 0.10 0.10 -0.55 8.24 7.88 1qk6A6 VAL 5 HA -0.18 0.14 0.57 -0.75 4.13 3.90 1qk6A6 VAL 5 HB 0.08 0.04 -0.01 -0.04 2.12 2.19 1qk6A6 VAL 5 HG13 0.01 -0.00 0.07 -0.04 0.97 1.00 1qk6A6 VAL 5 HG23 0.10 0.01 -0.01 -0.04 0.95 1.00 1qk6A6 PHE 6 H 0.07 0.26 0.26 -0.55 8.34 8.38 1qk6A6 PHE 6 HA -0.38 0.03 0.27 -0.75 4.62 3.79 1qk6A6 PHE 6 HB2 -0.23 -0.10 -0.17 -0.04 3.15 2.62 1qk6A6 PHE 6 HB3 -0.23 0.09 0.16 -0.04 3.06 3.04 1qk6A6 PHE 6 HD2 -0.46 -0.02 0.07 -0.04 7.28 6.84 1qk6A6 PHE 6 HE2 -0.81 -0.00 -0.00 -0.04 7.38 6.53 1qk6A6 PHE 6 HZ -1.13 0.01 -0.01 -0.04 7.32 6.15 1qk6A6 ASP 7 H 0.01 0.21 -0.23 -0.55 8.40 7.84 1qk6A6 ASP 7 HA 0.01 0.17 0.81 -0.75 4.63 4.87 1qk6A6 ASP 7 HB2 -0.01 0.00 -0.22 -0.04 2.71 2.44 1qk6A6 ASP 7 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 1qk6A6 ALA 8 H 0.02 0.19 0.12 -0.55 8.40 8.18 1qk6A6 ALA 8 HA 0.12 0.09 0.55 -0.75 4.34 4.34 1qk6A6 ALA 8 HB3 0.05 0.01 0.13 -0.04 1.41 1.55 1qk6A6 CYS 9 H 0.03 0.44 0.37 -0.55 8.50 8.79 1qk6A6 CYS 9 HA -0.00 0.13 0.76 -0.75 4.58 4.72 1qk6A6 CYS 9 HB2 -0.02 -0.12 0.11 -0.04 2.97 2.90 1qk6A6 CYS 9 HB3 -0.01 0.16 -0.09 -0.04 2.97 3.00 1qk6A6 THR 10 H -0.02 0.11 0.12 -0.55 8.28 7.95 1qk6A6 THR 10 HA -0.03 0.24 0.72 -0.75 4.39 4.57 1qk6A6 THR 10 HB -0.02 -0.09 0.07 -0.04 4.32 4.25 1qk6A6 THR 10 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.15 1qk6A6 PRO 11 HA -0.06 0.01 0.40 -0.51 4.44 4.28 1qk6A6 PRO 11 HB2 -0.07 -0.00 -0.02 -0.04 2.28 2.15 1qk6A6 PRO 11 HB3 -0.09 0.14 -0.07 -0.04 2.02 1.96 1qk6A6 PRO 11 HG2 -0.05 0.01 0.14 -0.04 2.03 2.08 1qk6A6 PRO 11 HG3 -0.08 0.14 0.19 -0.04 2.03 2.24 1qk6A6 PRO 11 HD2 -0.04 0.07 0.26 -0.04 3.68 3.93 1qk6A6 PRO 11 HD3 -0.05 0.35 0.35 -0.04 3.65 4.26 1qk6A6 GLY 12 H -0.04 0.13 0.14 -0.55 8.43 8.12 1qk6A6 GLY 12 HA2 -0.03 0.21 0.68 -0.51 4.01 4.36 1qk6A6 GLY 12 HA3 -0.03 0.02 0.34 -0.51 4.01 3.84 1qk6A6 LYS 13 H -0.03 0.18 -0.57 -0.55 8.42 7.45 1qk6A6 LYS 13 HA -0.02 0.18 0.66 -0.75 4.32 4.39 1qk6A6 LYS 13 HB2 -0.02 0.07 -0.04 -0.04 1.87 1.83 1qk6A6 LYS 13 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.72 1qk6A6 LYS 13 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.19 1qk6A6 LYS 13 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.23 1qk6A6 LYS 13 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 1qk6A6 LYS 13 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1qk6A6 LYS 13 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1qk6A6 LYS 13 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1qk6A6 ASN 14 H -0.03 -0.06 -0.03 -0.55 8.53 7.87 1qk6A6 ASN 14 HA -0.03 -0.08 0.30 -0.75 4.76 4.19 1qk6A6 ASN 14 HB2 -0.02 -0.04 -0.28 -0.04 2.88 2.50 1qk6A6 ASN 14 HB3 -0.02 0.18 0.27 -0.04 2.79 3.18 1qk6A6 ASN 14 HD21 -0.02 0.01 0.06 -0.04 7.03 7.04 1qk6A6 ASN 14 HD22 -0.02 0.09 -0.07 -0.04 7.74 7.70 1qk6A6 GLU 15 H -0.03 0.06 -0.08 -0.55 8.60 8.01 1qk6A6 GLU 15 HA -0.02 0.27 0.78 -0.75 4.29 4.57 1qk6A6 GLU 15 HB2 -0.02 -0.08 0.21 -0.04 2.09 2.16 1qk6A6 GLU 15 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 1qk6A6 GLU 15 HG2 -0.02 -0.09 -0.22 -0.04 2.34 1.96 1qk6A6 GLU 15 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.22 1qk6A6 CYS 16 H -0.03 0.49 -0.21 -0.55 8.50 8.20 1qk6A6 CYS 16 HA -0.05 -0.09 0.43 -0.75 4.58 4.12 1qk6A6 CYS 16 HB2 -0.05 -0.05 -0.59 -0.04 2.97 2.24 1qk6A6 CYS 16 HB3 -0.08 0.16 -0.32 -0.04 2.97 2.70 1qk6A6 CYS 17 H -0.09 0.11 0.06 -0.55 8.50 8.03 1qk6A6 CYS 17 HA -0.02 0.16 0.44 -0.75 4.58 4.40 1qk6A6 CYS 17 HB2 -0.10 0.06 0.11 -0.04 2.97 2.99 1qk6A6 CYS 17 HB3 -0.03 -0.21 0.05 -0.04 2.97 2.73 1qk6A6 PRO 18 HA 0.01 0.18 0.46 -0.51 4.44 4.57 1qk6A6 PRO 18 HB2 0.04 0.03 -0.00 -0.04 2.28 2.30 1qk6A6 PRO 18 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1qk6A6 PRO 18 HG2 0.04 -0.01 0.10 -0.04 2.03 2.13 1qk6A6 PRO 18 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1qk6A6 PRO 18 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1qk6A6 PRO 18 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1qk6A6 ASN 19 H 0.06 0.06 -0.04 -0.55 8.53 8.07 1qk6A6 ASN 19 HA 0.17 0.09 0.45 -0.75 4.76 4.72 1qk6A6 ASN 19 HB2 0.31 -0.03 0.02 -0.04 2.88 3.14 1qk6A6 ASN 19 HB3 0.58 -0.01 0.04 -0.04 2.79 3.35 1qk6A6 ASN 19 HD21 0.15 0.01 0.02 -0.04 7.03 7.17 1qk6A6 ASN 19 HD22 0.10 0.01 -0.01 -0.04 7.74 7.80 1qk6A6 ARG 20 H -0.09 -0.07 -0.51 -0.55 8.46 7.24 1qk6A6 ARG 20 HA -0.21 0.09 0.65 -0.75 4.34 4.11 1qk6A6 ARG 20 HB2 -0.31 -0.07 -0.09 -0.04 1.90 1.39 1qk6A6 ARG 20 HB3 -0.40 0.01 -0.08 -0.04 1.80 1.29 1qk6A6 ARG 20 HG2 -2.01 -0.05 -0.23 -0.04 1.67 -0.65 1qk6A6 ARG 20 HG3 -1.41 -0.10 -0.26 -0.04 1.67 -0.14 1qk6A6 ARG 20 HD2 -0.40 0.04 -0.12 -0.04 3.22 2.70 1qk6A6 ARG 20 HD3 -0.73 -0.02 -0.34 -0.04 3.22 2.08 1qk6A6 VAL 21 H -0.10 0.53 0.23 -0.55 8.24 8.35 1qk6A6 VAL 21 HA -0.04 0.18 0.65 -0.75 4.13 4.16 1qk6A6 VAL 21 HB -0.02 -0.02 -0.06 -0.04 2.12 1.97 1qk6A6 VAL 21 HG13 0.01 0.03 -0.21 -0.04 0.97 0.77 1qk6A6 VAL 21 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.75 1qk6A6 CYS 22 H -0.04 0.15 0.05 -0.55 8.50 8.11 1qk6A6 CYS 22 HA -0.05 0.09 0.49 -0.75 4.58 4.35 1qk6A6 CYS 22 HB2 -0.05 -0.10 0.07 -0.04 2.97 2.85 1qk6A6 CYS 22 HB3 -0.06 0.11 -0.31 -0.04 2.97 2.66 1qk6A6 SER 23 H -0.16 0.57 0.11 -0.55 8.46 8.43 1qk6A6 SER 23 HA -0.18 0.11 0.53 -0.75 4.49 4.19 1qk6A6 SER 23 HB2 -0.31 0.18 0.13 -0.04 3.95 3.91 1qk6A6 SER 23 HB3 -0.62 -0.23 0.10 -0.04 3.93 3.14 1qk6A6 ASP 24 H -0.23 0.12 0.20 -0.55 8.40 7.95 1qk6A6 ASP 24 HA -0.14 0.23 0.73 -0.75 4.63 4.70 1qk6A6 ASP 24 HB2 -0.14 -0.05 0.19 -0.04 2.71 2.68 1qk6A6 ASP 24 HB3 -0.12 0.08 -0.00 -0.04 2.70 2.61 1qk6A6 LYS 25 H -0.28 0.04 0.15 -0.55 8.42 7.77 1qk6A6 LYS 25 HA -0.15 0.16 0.46 -0.75 4.32 4.03 1qk6A6 LYS 25 HB2 -0.42 -0.07 0.11 -0.04 1.87 1.46 1qk6A6 LYS 25 HB3 -0.19 0.07 0.03 -0.04 1.79 1.66 1qk6A6 LYS 25 HG2 -0.12 0.06 0.03 -0.04 1.46 1.39 1qk6A6 LYS 25 HG3 -0.17 -0.05 0.07 -0.04 1.46 1.27 1qk6A6 LYS 25 HD2 -0.10 0.00 0.02 -0.04 1.69 1.57 1qk6A6 LYS 25 HD3 -0.12 0.01 0.02 -0.04 1.68 1.55 1qk6A6 LYS 25 HE2 -0.06 0.02 0.02 -0.04 2.99 2.94 1qk6A6 LYS 25 HE3 -0.06 0.00 0.01 -0.04 2.99 2.90 1qk6A6 HIS 26 H -0.55 -0.12 -0.27 -0.55 8.41 6.93 1qk6A6 HIS 26 HA -0.74 0.20 0.59 -0.75 4.63 3.93 1qk6A6 HIS 26 HB2 -1.40 -0.10 0.04 -0.04 3.26 1.76 1qk6A6 HIS 26 HB3 -4.31 0.05 -0.02 -0.04 3.20 -1.12 1qk6A6 HIS 26 HD2 -0.31 0.12 -0.21 -0.04 6.97 6.52 1qk6A6 HIS 26 HE1 0.07 0.02 -0.02 -0.04 7.75 7.78 1qk6A6 LYS 27 H -0.39 -0.10 -0.57 -0.55 8.42 6.81 1qk6A6 LYS 27 HA -0.15 0.18 0.31 -0.75 4.32 3.91 1qk6A6 LYS 27 HB2 -0.09 0.03 -0.58 -0.04 1.87 1.19 1qk6A6 LYS 27 HB3 -0.00 -0.04 0.23 -0.04 1.79 1.94 1qk6A6 LYS 27 HG2 -0.03 -0.00 0.14 -0.04 1.46 1.53 1qk6A6 LYS 27 HG3 -0.07 0.03 0.13 -0.04 1.46 1.50 1qk6A6 LYS 27 HD2 -0.04 0.04 -0.06 -0.04 1.69 1.59 1qk6A6 LYS 27 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1qk6A6 LYS 27 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1qk6A6 LYS 27 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 1qk6A6 TRP 28 H -0.62 -0.03 -0.25 -0.55 7.97 6.53 1qk6A6 TRP 28 HA -0.14 0.07 0.79 -0.75 4.62 4.59 1qk6A6 TRP 28 HB2 -0.40 -0.06 -0.55 -0.04 3.23 2.18 1qk6A6 TRP 28 HB3 -0.35 0.11 -0.35 -0.04 3.23 2.61 1qk6A6 TRP 28 HD1 -0.23 0.15 -0.94 -0.04 7.22 6.16 1qk6A6 TRP 28 HE1 -0.03 -0.03 -0.10 -0.04 10.20 9.99 1qk6A6 TRP 28 HE3 -0.31 0.11 -0.12 -0.04 7.59 7.24 1qk6A6 TRP 28 HZ2 -0.42 -0.02 -0.03 -0.04 7.44 6.93 1qk6A6 TRP 28 HZ3 -0.07 0.04 0.01 -0.04 7.13 7.07 1qk6A6 TRP 28 HH2 -0.30 0.00 -0.01 -0.04 7.19 6.84 1qk6A6 CYS 29 H 0.11 0.83 0.07 -0.55 8.50 8.96 1qk6A6 CYS 29 HA 0.00 0.12 0.55 -0.75 4.58 4.50 1qk6A6 CYS 29 HB2 -0.02 0.12 0.06 -0.04 2.97 3.09 1qk6A6 CYS 29 HB3 -0.02 -0.14 0.13 -0.04 2.97 2.89 1qk6A6 LYS 30 H 0.01 0.82 0.46 -0.55 8.42 9.16 1qk6A6 LYS 30 HA 0.08 -0.04 0.83 -0.75 4.32 4.44 1qk6A6 LYS 30 HB2 0.30 0.05 0.10 -0.04 1.87 2.28 1qk6A6 LYS 30 HB3 0.60 -0.01 -0.02 -0.04 1.79 2.32 1qk6A6 LYS 30 HG2 0.14 -0.08 -0.02 -0.04 1.46 1.45 1qk6A6 LYS 30 HG3 0.06 0.05 0.10 -0.04 1.46 1.63 1qk6A6 LYS 30 HD2 0.05 -0.00 -0.11 -0.04 1.69 1.59 1qk6A6 LYS 30 HD3 0.15 0.23 -0.11 -0.04 1.68 1.90 1qk6A6 LYS 30 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.86 1qk6A6 LYS 30 HE3 -0.08 -0.11 -0.15 -0.04 2.99 2.62 1qk6A6 TRP 31 H 0.24 0.06 0.15 -0.55 7.97 7.88 1qk6A6 TRP 31 HA 0.07 0.12 0.52 -0.75 4.62 4.58 1qk6A6 TRP 31 HB2 0.08 -0.01 0.10 -0.04 3.23 3.36 1qk6A6 TRP 31 HB3 0.06 -0.04 0.09 -0.04 3.23 3.30 1qk6A6 TRP 31 HD1 0.07 -0.01 0.03 -0.04 7.22 7.27 1qk6A6 TRP 31 HE1 0.04 0.00 -0.02 -0.04 10.20 10.18 1qk6A6 TRP 31 HE3 0.04 -0.01 0.05 -0.04 7.59 7.63 1qk6A6 TRP 31 HZ2 0.03 0.01 -0.06 -0.04 7.44 7.38 1qk6A6 TRP 31 HZ3 0.03 0.01 -0.20 -0.04 7.13 6.92 1qk6A6 TRP 31 HH2 0.02 -0.01 -0.07 -0.04 7.19 7.09 1qk6A6 LYS 32 H 0.51 0.16 0.19 -0.55 8.42 8.73 1qk6A6 LYS 32 HA 0.15 0.17 0.73 -0.75 4.32 4.61 1qk6A6 LYS 32 HB2 0.16 -0.00 0.05 -0.04 1.87 2.04 1qk6A6 LYS 32 HB3 0.10 -0.01 0.06 -0.04 1.79 1.90 1qk6A6 LYS 32 HG2 0.12 -0.02 -0.15 -0.04 1.46 1.37 1qk6A6 LYS 32 HG3 0.26 0.08 0.10 -0.04 1.46 1.86 1qk6A6 LYS 32 HD2 0.11 0.22 -0.09 -0.04 1.69 1.89 1qk6A6 LYS 32 HD3 0.12 -0.07 0.01 -0.04 1.68 1.70 1qk6A6 LYS 32 HE2 0.06 -0.06 -0.03 -0.04 2.99 2.92 1qk6A6 LYS 32 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.89 1qk6A6 LEU 33 H 0.19 0.07 -0.00 -0.55 8.37 8.08 1qk6A6 LEU 33 HA 0.07 0.22 0.45 -0.75 4.35 4.33 1qk6A6 LEU 33 HB2 0.05 0.04 -0.29 -0.04 1.64 1.40 1qk6A6 LEU 33 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1qk6A6 LEU 33 HG 0.01 -0.02 0.05 -0.04 1.64 1.65 1qk6A6 LEU 33 HD13 0.03 0.03 0.05 -0.04 0.93 1.00 1qk6A6 LEU 33 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84