============================================================================= 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 0.218 -4.813 6.736 -99.200 -91.000 HIS 26 0.900 3.435 -8.293 2.683 -99.200 -91.000 TRP 28 1.040 -0.467 -5.217 2.804 -99.200 -91.000 TRP6 28 1.020 -1.225 -7.425 3.349 -99.200 -91.000 TRP 31 1.040 4.502 2.083 7.878 -99.200 -91.000 TRP6 31 1.020 4.587 4.389 7.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk6A5 ALA 1 HA 0.02 -0.08 0.22 -0.75 4.34 3.75 1qk6A5 ALA 1 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1qk6A5 CYS 2 H 0.01 0.15 0.08 -0.55 8.50 8.20 1qk6A5 CYS 2 HA -0.00 0.13 0.58 -0.75 4.58 4.53 1qk6A5 CYS 2 HB2 -0.03 -0.20 0.01 -0.04 2.97 2.72 1qk6A5 CYS 2 HB3 -0.01 0.13 -0.32 -0.04 2.97 2.73 1qk6A5 LYS 3 H -0.02 0.02 0.08 -0.55 8.42 7.95 1qk6A5 LYS 3 HA -0.01 0.09 0.47 -0.75 4.32 4.12 1qk6A5 LYS 3 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.83 1qk6A5 LYS 3 HB3 -0.01 0.00 0.14 -0.04 1.79 1.88 1qk6A5 LYS 3 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 1qk6A5 LYS 3 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.41 1qk6A5 LYS 3 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1qk6A5 LYS 3 HD3 -0.00 0.00 0.01 -0.04 1.68 1.66 1qk6A5 LYS 3 HE2 -0.01 -0.09 0.00 -0.04 2.99 2.86 1qk6A5 LYS 3 HE3 0.00 0.08 -0.05 -0.04 2.99 2.99 1qk6A5 GLY 4 H -0.01 0.07 0.14 -0.55 8.43 8.07 1qk6A5 GLY 4 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 1qk6A5 GLY 4 HA3 -0.01 0.08 0.47 -0.51 4.01 4.05 1qk6A5 VAL 5 H -0.01 0.07 0.11 -0.55 8.24 7.86 1qk6A5 VAL 5 HA -0.19 0.06 0.37 -0.75 4.13 3.61 1qk6A5 VAL 5 HB 0.04 0.03 -0.01 -0.04 2.12 2.14 1qk6A5 VAL 5 HG13 -0.42 0.00 0.01 -0.04 0.97 0.52 1qk6A5 VAL 5 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 1qk6A5 PHE 6 H 0.04 0.32 0.22 -0.55 8.34 8.36 1qk6A5 PHE 6 HA -0.47 0.08 0.26 -0.75 4.62 3.74 1qk6A5 PHE 6 HB2 -0.26 -0.05 -0.45 -0.04 3.15 2.35 1qk6A5 PHE 6 HB3 -0.53 0.00 0.21 -0.04 3.06 2.70 1qk6A5 PHE 6 HD2 -0.60 -0.03 0.05 -0.04 7.28 6.66 1qk6A5 PHE 6 HE2 -0.09 -0.02 0.01 -0.04 7.38 7.24 1qk6A5 PHE 6 HZ 0.35 -0.01 -0.01 -0.04 7.32 7.62 1qk6A5 ASP 7 H -0.00 0.11 -0.26 -0.55 8.40 7.70 1qk6A5 ASP 7 HA 0.01 0.13 0.76 -0.75 4.63 4.78 1qk6A5 ASP 7 HB2 -0.01 0.20 0.05 -0.04 2.71 2.90 1qk6A5 ASP 7 HB3 0.01 0.02 -0.05 -0.04 2.70 2.64 1qk6A5 ALA 8 H 0.09 0.15 0.15 -0.55 8.40 8.25 1qk6A5 ALA 8 HA 0.22 0.25 0.64 -0.75 4.34 4.70 1qk6A5 ALA 8 HB3 0.10 -0.00 0.13 -0.04 1.41 1.60 1qk6A5 CYS 9 H 0.05 0.44 0.21 -0.55 8.50 8.65 1qk6A5 CYS 9 HA 0.01 0.11 0.76 -0.75 4.58 4.70 1qk6A5 CYS 9 HB2 -0.01 -0.01 -0.04 -0.04 2.97 2.87 1qk6A5 CYS 9 HB3 0.01 0.05 -0.14 -0.04 2.97 2.85 1qk6A5 THR 10 H -0.01 0.08 0.12 -0.55 8.28 7.93 1qk6A5 THR 10 HA -0.02 0.24 0.76 -0.75 4.39 4.62 1qk6A5 THR 10 HB -0.01 -0.12 0.08 -0.04 4.32 4.22 1qk6A5 THR 10 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.11 1qk6A5 PRO 11 HA -0.03 0.07 0.45 -0.51 4.44 4.41 1qk6A5 PRO 11 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 1qk6A5 PRO 11 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.96 1qk6A5 PRO 11 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 1qk6A5 PRO 11 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1qk6A5 PRO 11 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1qk6A5 PRO 11 HD3 -0.04 0.31 0.25 -0.04 3.65 4.12 1qk6A5 GLY 12 H -0.02 0.18 0.16 -0.55 8.43 8.20 1qk6A5 GLY 12 HA2 -0.02 0.10 0.48 -0.51 4.01 4.06 1qk6A5 GLY 12 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 1qk6A5 LYS 13 H -0.02 0.13 -0.29 -0.55 8.42 7.69 1qk6A5 LYS 13 HA -0.01 0.19 0.83 -0.75 4.32 4.57 1qk6A5 LYS 13 HB2 -0.01 0.02 -0.21 -0.04 1.87 1.63 1qk6A5 LYS 13 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.65 1qk6A5 LYS 13 HG2 -0.01 0.13 -0.05 -0.04 1.46 1.49 1qk6A5 LYS 13 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.25 1qk6A5 LYS 13 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1qk6A5 LYS 13 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1qk6A5 LYS 13 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1qk6A5 LYS 13 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 1qk6A5 ASN 14 H -0.01 0.37 0.20 -0.55 8.53 8.55 1qk6A5 ASN 14 HA -0.01 0.18 0.90 -0.75 4.76 5.08 1qk6A5 ASN 14 HB2 -0.01 0.00 0.06 -0.04 2.88 2.90 1qk6A5 ASN 14 HB3 -0.01 0.00 0.06 -0.04 2.79 2.80 1qk6A5 ASN 14 HD21 -0.01 0.07 0.04 -0.04 7.03 7.09 1qk6A5 ASN 14 HD22 -0.01 0.02 0.05 -0.04 7.74 7.77 1qk6A5 GLU 15 H -0.01 0.15 0.16 -0.55 8.60 8.36 1qk6A5 GLU 15 HA -0.01 0.09 0.61 -0.75 4.29 4.22 1qk6A5 GLU 15 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 1qk6A5 GLU 15 HB3 -0.01 0.12 0.00 -0.04 1.99 2.07 1qk6A5 GLU 15 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.15 1qk6A5 GLU 15 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.30 1qk6A5 CYS 16 H -0.02 -0.09 -0.02 -0.55 8.50 7.82 1qk6A5 CYS 16 HA -0.03 -0.07 0.26 -0.75 4.58 3.98 1qk6A5 CYS 16 HB2 -0.04 -0.03 -0.62 -0.04 2.97 2.25 1qk6A5 CYS 16 HB3 -0.06 0.21 0.01 -0.04 2.97 3.10 1qk6A5 CYS 17 H -0.08 -0.01 0.04 -0.55 8.50 7.90 1qk6A5 CYS 17 HA -0.02 0.14 0.36 -0.75 4.58 4.31 1qk6A5 CYS 17 HB2 -0.15 -0.03 0.05 -0.04 2.97 2.80 1qk6A5 CYS 17 HB3 -0.06 -0.21 -0.03 -0.04 2.97 2.63 1qk6A5 PRO 18 HA 0.02 0.19 0.48 -0.51 4.44 4.62 1qk6A5 PRO 18 HB2 0.05 0.02 0.00 -0.04 2.28 2.31 1qk6A5 PRO 18 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1qk6A5 PRO 18 HG2 0.07 -0.02 0.11 -0.04 2.03 2.14 1qk6A5 PRO 18 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1qk6A5 PRO 18 HD2 0.04 0.01 0.20 -0.04 3.68 3.89 1qk6A5 PRO 18 HD3 0.02 0.24 0.17 -0.04 3.65 4.04 1qk6A5 ASN 19 H 0.10 0.09 0.00 -0.55 8.53 8.18 1qk6A5 ASN 19 HA 0.15 0.14 0.56 -0.75 4.76 4.86 1qk6A5 ASN 19 HB2 0.48 -0.02 0.05 -0.04 2.88 3.35 1qk6A5 ASN 19 HB3 0.48 -0.05 0.10 -0.04 2.79 3.29 1qk6A5 ASN 19 HD21 0.12 -0.01 0.04 -0.04 7.03 7.14 1qk6A5 ASN 19 HD22 0.08 0.01 -0.01 -0.04 7.74 7.78 1qk6A5 ARG 20 H -0.02 -0.01 -0.63 -0.55 8.46 7.25 1qk6A5 ARG 20 HA -0.08 0.18 0.86 -0.75 4.34 4.54 1qk6A5 ARG 20 HB2 -0.29 -0.12 -0.07 -0.04 1.90 1.38 1qk6A5 ARG 20 HB3 -0.30 -0.02 -0.08 -0.04 1.80 1.36 1qk6A5 ARG 20 HG2 -1.17 0.06 -0.33 -0.04 1.67 0.19 1qk6A5 ARG 20 HG3 -1.57 -0.08 -0.27 -0.04 1.67 -0.28 1qk6A5 ARG 20 HD2 -0.66 -0.03 -0.28 -0.04 3.22 2.22 1qk6A5 ARG 20 HD3 -1.70 -0.03 -0.16 -0.04 3.22 1.29 1qk6A5 VAL 21 H -0.08 0.45 0.26 -0.55 8.24 8.31 1qk6A5 VAL 21 HA -0.04 0.30 0.74 -0.75 4.13 4.38 1qk6A5 VAL 21 HB -0.03 0.00 -0.06 -0.04 2.12 1.99 1qk6A5 VAL 21 HG13 0.00 0.03 -0.21 -0.04 0.97 0.75 1qk6A5 VAL 21 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1qk6A5 CYS 22 H -0.04 0.24 0.06 -0.55 8.50 8.21 1qk6A5 CYS 22 HA -0.04 0.01 0.33 -0.75 4.58 4.13 1qk6A5 CYS 22 HB2 -0.03 0.08 -0.07 -0.04 2.97 2.91 1qk6A5 CYS 22 HB3 -0.04 -0.06 0.01 -0.04 2.97 2.83 1qk6A5 SER 23 H -0.12 0.53 0.13 -0.55 8.46 8.45 1qk6A5 SER 23 HA -0.14 0.11 0.63 -0.75 4.49 4.34 1qk6A5 SER 23 HB2 -0.24 0.13 0.10 -0.04 3.95 3.89 1qk6A5 SER 23 HB3 -0.42 -0.08 0.11 -0.04 3.93 3.50 1qk6A5 ASP 24 H -0.13 0.14 0.19 -0.55 8.40 8.05 1qk6A5 ASP 24 HA -0.12 0.24 0.68 -0.75 4.63 4.68 1qk6A5 ASP 24 HB2 -0.07 0.03 0.12 -0.04 2.71 2.75 1qk6A5 ASP 24 HB3 -0.08 -0.02 0.09 -0.04 2.70 2.66 1qk6A5 LYS 25 H -0.11 0.05 0.13 -0.55 8.42 7.93 1qk6A5 LYS 25 HA -0.11 0.14 0.42 -0.75 4.32 4.02 1qk6A5 LYS 25 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 1qk6A5 LYS 25 HB3 0.07 0.01 0.01 -0.04 1.79 1.83 1qk6A5 LYS 25 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1qk6A5 LYS 25 HG3 -0.06 0.05 0.06 -0.04 1.46 1.47 1qk6A5 LYS 25 HD2 -0.05 0.02 0.03 -0.04 1.69 1.64 1qk6A5 LYS 25 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1qk6A5 LYS 25 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 1qk6A5 LYS 25 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1qk6A5 HIS 26 H -0.23 -0.10 -0.34 -0.55 8.41 7.19 1qk6A5 HIS 26 HA -1.03 0.18 0.57 -0.75 4.63 3.60 1qk6A5 HIS 26 HB2 -0.85 -0.08 0.02 -0.04 3.26 2.31 1qk6A5 HIS 26 HB3 -3.00 0.04 -0.06 -0.04 3.20 0.14 1qk6A5 HIS 26 HD2 -0.28 -0.18 -0.30 -0.04 6.97 6.17 1qk6A5 HIS 26 HE1 0.23 0.01 -0.02 -0.04 7.75 7.93 1qk6A5 LYS 27 H -0.40 -0.06 -0.63 -0.55 8.42 6.77 1qk6A5 LYS 27 HA -0.18 0.13 0.36 -0.75 4.32 3.88 1qk6A5 LYS 27 HB2 -0.29 0.16 -0.46 -0.04 1.87 1.25 1qk6A5 LYS 27 HB3 -0.07 -0.10 0.22 -0.04 1.79 1.81 1qk6A5 LYS 27 HG2 -0.12 0.03 0.11 -0.04 1.46 1.44 1qk6A5 LYS 27 HG3 -0.14 0.04 -0.08 -0.04 1.46 1.24 1qk6A5 LYS 27 HD2 -0.03 -0.04 0.06 -0.04 1.69 1.65 1qk6A5 LYS 27 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 1qk6A5 LYS 27 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1qk6A5 LYS 27 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 1qk6A5 TRP 28 H -0.63 0.02 -0.34 -0.55 7.97 6.47 1qk6A5 TRP 28 HA -0.09 0.01 0.65 -0.75 4.62 4.44 1qk6A5 TRP 28 HB2 -0.14 -0.10 -0.89 -0.04 3.23 2.06 1qk6A5 TRP 28 HB3 -0.11 0.08 -0.48 -0.04 3.23 2.69 1qk6A5 TRP 28 HD1 -0.43 0.06 -0.89 -0.04 7.22 5.92 1qk6A5 TRP 28 HE1 -0.98 -0.05 -0.10 -0.04 10.20 9.03 1qk6A5 TRP 28 HE3 -0.09 -0.02 -0.12 -0.04 7.59 7.31 1qk6A5 TRP 28 HZ2 -0.17 -0.05 -0.02 -0.04 7.44 7.17 1qk6A5 TRP 28 HZ3 -0.05 -0.03 0.01 -0.04 7.13 7.01 1qk6A5 TRP 28 HH2 -0.10 -0.03 0.01 -0.04 7.19 7.02 1qk6A5 CYS 29 H 0.14 0.76 0.10 -0.55 8.50 8.95 1qk6A5 CYS 29 HA -0.01 0.22 0.50 -0.75 4.58 4.54 1qk6A5 CYS 29 HB2 -0.03 -0.04 0.13 -0.04 2.97 2.99 1qk6A5 CYS 29 HB3 -0.12 -0.02 -0.09 -0.04 2.97 2.70 1qk6A5 LYS 30 H -0.04 0.63 0.40 -0.55 8.42 8.85 1qk6A5 LYS 30 HA 0.04 0.04 0.88 -0.75 4.32 4.53 1qk6A5 LYS 30 HB2 0.20 0.00 0.13 -0.04 1.87 2.16 1qk6A5 LYS 30 HB3 0.17 0.02 -0.11 -0.04 1.79 1.84 1qk6A5 LYS 30 HG2 -0.11 -0.03 0.03 -0.04 1.46 1.31 1qk6A5 LYS 30 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.38 1qk6A5 LYS 30 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.47 1qk6A5 LYS 30 HD3 0.03 0.19 -0.03 -0.04 1.68 1.82 1qk6A5 LYS 30 HE2 -0.54 -0.08 -0.01 -0.04 2.99 2.32 1qk6A5 LYS 30 HE3 -0.46 -0.03 -0.01 -0.04 2.99 2.45 1qk6A5 TRP 31 H 0.25 0.11 0.16 -0.55 7.97 7.93 1qk6A5 TRP 31 HA 0.06 0.12 0.60 -0.75 4.62 4.65 1qk6A5 TRP 31 HB2 0.10 0.02 0.10 -0.04 3.23 3.40 1qk6A5 TRP 31 HB3 0.05 0.03 0.04 -0.04 3.23 3.32 1qk6A5 TRP 31 HD1 0.08 0.01 0.03 -0.04 7.22 7.31 1qk6A5 TRP 31 HE1 0.03 0.00 -0.01 -0.04 10.20 10.18 1qk6A5 TRP 31 HE3 0.04 0.07 0.01 -0.04 7.59 7.67 1qk6A5 TRP 31 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.40 1qk6A5 TRP 31 HZ3 0.02 -0.05 -0.13 -0.04 7.13 6.94 1qk6A5 TRP 31 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 1qk6A5 LYS 32 H 0.42 0.23 0.25 -0.55 8.42 8.76 1qk6A5 LYS 32 HA 0.11 0.13 0.65 -0.75 4.32 4.45 1qk6A5 LYS 32 HB2 0.14 -0.01 0.09 -0.04 1.87 2.04 1qk6A5 LYS 32 HB3 0.08 -0.03 0.05 -0.04 1.79 1.86 1qk6A5 LYS 32 HG2 0.08 -0.04 -0.14 -0.04 1.46 1.31 1qk6A5 LYS 32 HG3 0.16 0.37 0.07 -0.04 1.46 2.02 1qk6A5 LYS 32 HD2 0.06 0.12 -0.20 -0.04 1.69 1.63 1qk6A5 LYS 32 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.63 1qk6A5 LYS 32 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 1qk6A5 LYS 32 HE3 0.02 0.01 -0.09 -0.04 2.99 2.90 1qk6A5 LEU 33 H 0.20 0.01 -0.03 -0.55 8.37 8.00 1qk6A5 LEU 33 HA 0.05 0.24 0.55 -0.75 4.35 4.43 1qk6A5 LEU 33 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.64 1qk6A5 LEU 33 HB3 -0.02 0.03 0.06 -0.04 1.64 1.66 1qk6A5 LEU 33 HG 0.03 0.08 -0.08 -0.04 1.64 1.63 1qk6A5 LEU 33 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1qk6A5 LEU 33 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84