============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -3.010 -0.730 5.935 -99.200 -91.000 TYR 3 0.840 -6.718 -5.884 0.110 -99.200 -91.000 HIS 8 0.900 -6.430 1.197 5.654 -99.200 -91.000 TRP 18 1.040 -4.331 7.211 -0.546 -99.200 -91.000 TRP6 18 1.020 -3.198 6.406 -2.435 -99.200 -91.000 PHE 22 1.000 5.091 10.031 0.540 -99.200 -91.000 HIS 27 0.900 9.507 2.708 4.049 -99.200 -91.000 PHE 36 1.000 12.880 -4.336 -5.999 -99.200 -91.000 TRP 37 1.040 18.973 -3.755 -10.959 -99.200 -91.000 TRP6 37 1.020 21.240 -4.371 -10.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A6 LYS 1 HA -0.03 -0.06 0.21 -0.75 4.32 3.68 1cw6A6 LYS 1 HB2 -0.23 0.04 -0.05 -0.04 1.87 1.60 1cw6A6 LYS 1 HB3 -0.06 0.03 0.04 -0.04 1.79 1.76 1cw6A6 LYS 1 HG2 0.01 0.26 0.06 -0.04 1.46 1.74 1cw6A6 LYS 1 HG3 -0.10 -0.23 0.13 -0.04 1.46 1.23 1cw6A6 LYS 1 HD2 0.10 -0.02 0.06 -0.04 1.69 1.80 1cw6A6 LYS 1 HD3 -0.12 -0.00 -0.01 -0.04 1.68 1.50 1cw6A6 LYS 1 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 1cw6A6 LYS 1 HE3 0.01 0.11 0.07 -0.04 2.99 3.14 1cw6A6 TYR 2 H 0.06 0.10 0.11 -0.55 8.29 8.02 1cw6A6 TYR 2 HA 0.04 0.24 0.69 -0.75 4.56 4.78 1cw6A6 TYR 2 HB2 -0.10 0.05 0.12 -0.04 3.06 3.08 1cw6A6 TYR 2 HB3 -0.07 -0.11 -0.00 -0.04 2.98 2.76 1cw6A6 TYR 2 HD2 -0.19 -0.04 -0.09 -0.04 7.15 6.79 1cw6A6 TYR 2 HE2 -0.65 -0.07 -0.03 -0.04 6.85 6.06 1cw6A6 TYR 3 H -0.06 0.72 0.29 -0.55 8.29 8.69 1cw6A6 TYR 3 HA 0.02 0.26 0.82 -0.75 4.56 4.90 1cw6A6 TYR 3 HB2 -0.11 -0.03 0.14 -0.04 3.06 3.02 1cw6A6 TYR 3 HB3 -0.05 0.01 0.20 -0.04 2.98 3.10 1cw6A6 TYR 3 HD2 -0.05 0.01 -0.12 -0.04 7.15 6.94 1cw6A6 TYR 3 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.72 1cw6A6 GLY 4 H 0.19 0.20 -0.44 -0.55 8.43 7.84 1cw6A6 GLY 4 HA2 0.15 0.01 0.27 -0.51 4.01 3.92 1cw6A6 GLY 4 HA3 0.09 0.13 0.30 -0.51 4.01 4.02 1cw6A6 ASN 5 H 0.12 -0.14 -0.77 -0.55 8.53 7.19 1cw6A6 ASN 5 HA 0.03 0.21 0.67 -0.75 4.76 4.91 1cw6A6 ASN 5 HB2 0.01 0.33 -0.05 -0.04 2.88 3.13 1cw6A6 ASN 5 HB3 -0.10 -0.11 0.18 -0.04 2.79 2.72 1cw6A6 ASN 5 HD21 -0.09 -0.09 0.11 -0.04 7.03 6.92 1cw6A6 ASN 5 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 1cw6A6 GLY 6 H 0.28 0.17 -0.09 -0.55 8.43 8.24 1cw6A6 GLY 6 HA2 0.37 0.04 0.27 -0.51 4.01 4.18 1cw6A6 GLY 6 HA3 -0.09 0.01 0.48 -0.51 4.01 3.90 1cw6A6 VAL 7 H -0.23 0.01 -0.88 -0.55 8.24 6.58 1cw6A6 VAL 7 HA -0.37 0.07 0.60 -0.75 4.13 3.68 1cw6A6 VAL 7 HB -0.12 -0.01 0.04 -0.04 2.12 1.99 1cw6A6 VAL 7 HG13 -0.10 0.01 -0.22 -0.04 0.97 0.62 1cw6A6 VAL 7 HG23 -0.34 0.03 -0.06 -0.04 0.95 0.54 1cw6A6 HIS 8 H -0.52 0.26 -0.03 -0.55 8.41 7.58 1cw6A6 HIS 8 HA -0.11 0.63 0.98 -0.75 4.63 5.37 1cw6A6 HIS 8 HB2 -0.03 0.03 -0.17 -0.04 3.26 3.05 1cw6A6 HIS 8 HB3 -0.13 -0.08 -0.35 -0.04 3.20 2.60 1cw6A6 HIS 8 HD2 0.04 -0.03 0.01 -0.04 6.97 6.94 1cw6A6 HIS 8 HE1 -0.03 -0.69 0.32 -0.04 7.75 7.31 1cw6A6 CYS 9 H 0.10 0.47 0.13 -0.55 8.50 8.65 1cw6A6 CYS 9 HA -0.00 0.27 1.06 -0.75 4.58 5.16 1cw6A6 CYS 9 HB2 0.17 -0.07 0.02 -0.04 2.97 3.05 1cw6A6 CYS 9 HB3 0.09 0.03 0.15 -0.04 2.97 3.20 1cw6A6 THR 10 H 0.02 0.35 0.09 -0.55 8.28 8.19 1cw6A6 THR 10 HA 0.03 0.24 0.73 -0.75 4.39 4.64 1cw6A6 THR 10 HB 0.07 0.11 0.02 -0.04 4.32 4.48 1cw6A6 THR 10 HG23 0.07 0.04 -0.03 -0.04 1.22 1.26 1cw6A6 LYS 11 H 0.03 0.17 0.15 -0.55 8.42 8.21 1cw6A6 LYS 11 HA 0.02 0.11 0.39 -0.75 4.32 4.09 1cw6A6 LYS 11 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1cw6A6 LYS 11 HB3 0.02 0.01 0.16 -0.04 1.79 1.94 1cw6A6 LYS 11 HG2 0.02 -0.12 0.05 -0.04 1.46 1.38 1cw6A6 LYS 11 HG3 0.02 0.05 -0.19 -0.04 1.46 1.29 1cw6A6 LYS 11 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1cw6A6 LYS 11 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 1cw6A6 LYS 11 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1cw6A6 LYS 11 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1cw6A6 SER 12 H 0.02 -0.00 -0.56 -0.55 8.46 7.38 1cw6A6 SER 12 HA 0.01 0.17 0.66 -0.75 4.49 4.57 1cw6A6 SER 12 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1cw6A6 SER 12 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.86 1cw6A6 GLY 13 H 0.01 0.47 -0.52 -0.55 8.43 7.85 1cw6A6 GLY 13 HA2 0.00 0.03 0.24 -0.51 4.01 3.78 1cw6A6 GLY 13 HA3 -0.00 0.11 0.65 -0.51 4.01 4.26 1cw6A6 CYS 14 H -0.02 0.13 0.16 -0.55 8.50 8.23 1cw6A6 CYS 14 HA -0.06 0.17 0.83 -0.75 4.58 4.77 1cw6A6 CYS 14 HB2 -0.04 0.01 0.14 -0.04 2.97 3.04 1cw6A6 CYS 14 HB3 -0.08 -0.05 -0.08 -0.04 2.97 2.72 1cw6A6 SER 15 H -0.27 0.85 0.29 -0.55 8.46 8.79 1cw6A6 SER 15 HA -0.14 0.09 0.73 -0.75 4.49 4.41 1cw6A6 SER 15 HB2 -0.27 -0.06 0.07 -0.04 3.95 3.64 1cw6A6 SER 15 HB3 -0.08 0.02 0.01 -0.04 3.93 3.83 1cw6A6 VAL 16 H -0.20 0.23 0.10 -0.55 8.24 7.82 1cw6A6 VAL 16 HA -0.47 0.44 1.12 -0.75 4.13 4.46 1cw6A6 VAL 16 HB -0.54 -0.05 -0.05 -0.04 2.12 1.43 1cw6A6 VAL 16 HG13 -0.51 0.03 0.10 -0.04 0.97 0.55 1cw6A6 VAL 16 HG23 -1.25 -0.08 -0.20 -0.04 0.95 -0.61 1cw6A6 ASN 17 H 0.35 0.45 0.31 -0.55 8.53 9.09 1cw6A6 ASN 17 HA 0.18 0.15 0.39 -0.75 4.76 4.73 1cw6A6 ASN 17 HB2 0.31 0.14 0.16 -0.04 2.88 3.44 1cw6A6 ASN 17 HB3 0.25 -0.15 0.12 -0.04 2.79 2.97 1cw6A6 ASN 17 HD21 0.14 0.06 0.04 -0.04 7.03 7.23 1cw6A6 ASN 17 HD22 0.09 0.04 0.02 -0.04 7.74 7.86 1cw6A6 TRP 18 H -0.17 0.10 -0.49 -0.55 7.97 6.87 1cw6A6 TRP 18 HA 0.09 0.04 0.35 -0.75 4.62 4.34 1cw6A6 TRP 18 HB2 0.05 0.28 -0.07 -0.04 3.23 3.45 1cw6A6 TRP 18 HB3 0.08 0.01 0.06 -0.04 3.23 3.33 1cw6A6 TRP 18 HD1 0.01 0.16 -0.01 -0.04 7.22 7.35 1cw6A6 TRP 18 HE1 -0.01 -0.01 0.04 -0.04 10.20 10.17 1cw6A6 TRP 18 HE3 0.08 -0.09 0.01 -0.04 7.59 7.56 1cw6A6 TRP 18 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1cw6A6 TRP 18 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 1cw6A6 TRP 18 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1cw6A6 GLY 19 H 0.26 0.95 0.12 -0.55 8.43 9.22 1cw6A6 GLY 19 HA2 0.14 0.08 0.35 -0.51 4.01 4.08 1cw6A6 GLY 19 HA3 0.10 0.14 0.30 -0.51 4.01 4.04 1cw6A6 GLU 20 H 0.17 -0.00 -0.80 -0.55 8.60 7.42 1cw6A6 GLU 20 HA 0.09 0.20 0.45 -0.75 4.29 4.27 1cw6A6 GLU 20 HB2 0.20 -0.06 0.04 -0.04 2.09 2.24 1cw6A6 GLU 20 HB3 0.24 -0.06 -0.05 -0.04 1.99 2.08 1cw6A6 GLU 20 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 1cw6A6 GLU 20 HG3 0.04 0.04 0.00 -0.04 2.34 2.39 1cw6A6 ALA 21 H 0.10 0.01 -0.19 -0.55 8.40 7.77 1cw6A6 ALA 21 HA 0.03 0.05 0.28 -0.75 4.34 3.96 1cw6A6 ALA 21 HB3 -0.09 0.06 0.01 -0.04 1.41 1.35 1cw6A6 PHE 22 H 0.31 1.04 -0.07 -0.55 8.34 9.07 1cw6A6 PHE 22 HA 0.09 0.04 0.35 -0.75 4.62 4.34 1cw6A6 PHE 22 HB2 0.16 -0.00 -0.03 -0.04 3.15 3.24 1cw6A6 PHE 22 HB3 0.08 0.12 0.06 -0.04 3.06 3.28 1cw6A6 PHE 22 HD2 0.05 0.02 -0.24 -0.04 7.28 7.07 1cw6A6 PHE 22 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 1cw6A6 PHE 22 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1cw6A6 SER 23 H 0.18 0.24 -0.62 -0.55 8.46 7.71 1cw6A6 SER 23 HA -0.01 0.05 0.42 -0.75 4.49 4.20 1cw6A6 SER 23 HB2 0.06 0.11 0.20 -0.04 3.95 4.28 1cw6A6 SER 23 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.81 1cw6A6 ALA 24 H -0.06 0.18 -0.47 -0.55 8.40 7.49 1cw6A6 ALA 24 HA -0.18 0.07 0.53 -0.75 4.34 4.01 1cw6A6 ALA 24 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1cw6A6 GLY 25 H -0.08 0.85 0.11 -0.55 8.43 8.75 1cw6A6 GLY 25 HA2 -0.04 0.05 0.42 -0.51 4.01 3.93 1cw6A6 GLY 25 HA3 -0.10 0.06 0.31 -0.51 4.01 3.76 1cw6A6 VAL 26 H -0.24 0.48 -0.34 -0.55 8.24 7.59 1cw6A6 VAL 26 HA -0.13 0.03 0.44 -0.75 4.13 3.72 1cw6A6 VAL 26 HB -0.08 0.08 0.10 -0.04 2.12 2.18 1cw6A6 VAL 26 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.95 1cw6A6 VAL 26 HG23 -0.27 -0.04 0.02 -0.04 0.95 0.62 1cw6A6 HIS 27 H -0.25 0.35 -0.31 -0.55 8.41 7.66 1cw6A6 HIS 27 HA -0.01 0.02 0.42 -0.75 4.63 4.31 1cw6A6 HIS 27 HB2 0.00 0.09 0.21 -0.04 3.26 3.53 1cw6A6 HIS 27 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 1cw6A6 HIS 27 HD2 0.02 -0.09 0.02 -0.04 6.97 6.87 1cw6A6 HIS 27 HE1 0.05 -0.10 0.04 -0.04 7.75 7.70 1cw6A6 ARG 28 H 0.04 0.48 -0.08 -0.55 8.46 8.35 1cw6A6 ARG 28 HA -0.06 0.05 0.43 -0.75 4.34 4.00 1cw6A6 ARG 28 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1cw6A6 ARG 28 HB3 0.06 0.00 0.03 -0.04 1.80 1.85 1cw6A6 ARG 28 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 1cw6A6 ARG 28 HG3 0.06 0.13 0.08 -0.04 1.67 1.90 1cw6A6 ARG 28 HD2 0.24 0.01 0.02 -0.04 3.22 3.45 1cw6A6 ARG 28 HD3 0.13 -0.03 0.02 -0.04 3.22 3.30 1cw6A6 LEU 29 H -0.02 0.51 -0.24 -0.55 8.37 8.07 1cw6A6 LEU 29 HA -0.01 0.04 0.46 -0.75 4.35 4.08 1cw6A6 LEU 29 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1cw6A6 LEU 29 HB3 -0.06 -0.03 0.19 -0.04 1.64 1.70 1cw6A6 LEU 29 HG -0.03 0.01 -0.27 -0.04 1.64 1.31 1cw6A6 LEU 29 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1cw6A6 LEU 29 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 1cw6A6 ALA 30 H -0.00 0.76 0.02 -0.55 8.40 8.62 1cw6A6 ALA 30 HA 0.00 0.00 0.47 -0.75 4.34 4.07 1cw6A6 ALA 30 HB3 0.03 -0.04 0.11 -0.04 1.41 1.47 1cw6A6 ASN 31 H -0.03 0.46 -0.37 -0.55 8.53 8.05 1cw6A6 ASN 31 HA -0.04 0.03 0.56 -0.75 4.76 4.56 1cw6A6 ASN 31 HB2 -0.04 0.26 0.21 -0.04 2.88 3.27 1cw6A6 ASN 31 HB3 -0.13 -0.01 0.27 -0.04 2.79 2.87 1cw6A6 ASN 31 HD21 -0.04 0.06 0.00 -0.04 7.03 7.01 1cw6A6 ASN 31 HD22 -0.05 -0.04 0.02 -0.04 7.74 7.63 1cw6A6 GLY 32 H -0.02 0.61 -0.39 -0.55 8.43 8.09 1cw6A6 GLY 32 HA2 -0.04 0.19 0.65 -0.51 4.01 4.30 1cw6A6 GLY 32 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1cw6A6 GLY 33 H -0.04 0.20 -0.27 -0.55 8.43 7.78 1cw6A6 GLY 33 HA2 0.07 0.05 0.31 -0.51 4.01 3.93 1cw6A6 GLY 33 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 1cw6A6 ASN 34 H -0.04 0.03 -0.03 -0.55 8.53 7.94 1cw6A6 ASN 34 HA -0.03 0.16 0.70 -0.75 4.76 4.83 1cw6A6 ASN 34 HB2 -0.05 -0.05 0.13 -0.04 2.88 2.87 1cw6A6 ASN 34 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 1cw6A6 ASN 34 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.88 1cw6A6 ASN 34 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 1cw6A6 GLY 35 H -0.12 0.03 0.04 -0.55 8.43 7.83 1cw6A6 GLY 35 HA2 -0.11 0.11 0.55 -0.51 4.01 4.06 1cw6A6 GLY 35 HA3 -0.23 0.03 0.41 -0.51 4.01 3.71 1cw6A6 PHE 36 H -0.33 0.07 0.14 -0.55 8.34 7.68 1cw6A6 PHE 36 HA -0.43 0.05 0.52 -0.75 4.62 4.00 1cw6A6 PHE 36 HB2 -0.18 0.06 0.03 -0.04 3.15 3.01 1cw6A6 PHE 36 HB3 -0.16 -0.05 0.10 -0.04 3.06 2.91 1cw6A6 PHE 36 HD2 -0.02 0.16 -0.12 -0.04 7.28 7.26 1cw6A6 PHE 36 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1cw6A6 PHE 36 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1cw6A6 TRP 37 H -0.64 0.06 0.06 -0.55 7.97 6.91 1cw6A6 TRP 37 HA 0.01 0.18 0.27 -0.75 4.62 4.32 1cw6A6 TRP 37 HB2 0.04 0.01 0.04 -0.04 3.23 3.28 1cw6A6 TRP 37 HB3 0.03 0.07 -0.01 -0.04 3.23 3.27 1cw6A6 TRP 37 HD1 0.09 0.00 0.00 -0.04 7.22 7.28 1cw6A6 TRP 37 HE1 0.04 -0.01 0.01 -0.04 10.20 10.20 1cw6A6 TRP 37 HE3 0.02 0.05 -0.01 -0.04 7.59 7.61 1cw6A6 TRP 37 HZ2 0.03 -0.02 0.01 -0.04 7.44 7.41 1cw6A6 TRP 37 HZ3 0.02 0.01 0.01 -0.04 7.13 7.12 1cw6A6 TRP 37 HH2 0.02 -0.01 0.01 -0.04 7.19 7.16