============================================================================= 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 -1.493 -0.857 5.204 -99.200 -91.000 TYR 3 0.840 -6.733 -5.526 0.042 -99.200 -91.000 HIS 8 0.900 -5.275 1.593 5.791 -99.200 -91.000 TRP 18 1.040 -4.450 8.611 -0.212 -99.200 -91.000 TRP6 18 1.020 -3.572 7.777 -2.227 -99.200 -91.000 PHE 22 1.000 5.593 9.982 0.825 -99.200 -91.000 HIS 27 0.900 8.836 1.873 4.128 -99.200 -91.000 PHE 36 1.000 14.156 11.207 0.350 -99.200 -91.000 TRP 37 1.040 18.991 16.650 2.061 -99.200 -91.000 TRP6 37 1.020 18.005 18.438 0.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A11 LYS 1 HA 0.00 -0.06 0.24 -0.75 4.32 3.74 1cw6A11 LYS 1 HB2 -0.05 0.03 0.05 -0.04 1.87 1.86 1cw6A11 LYS 1 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1cw6A11 LYS 1 HG2 -0.37 -0.05 -0.16 -0.04 1.46 0.83 1cw6A11 LYS 1 HG3 -0.29 0.14 -0.40 -0.04 1.46 0.87 1cw6A11 LYS 1 HD2 -0.35 0.04 -0.06 -0.04 1.69 1.27 1cw6A11 LYS 1 HD3 -0.13 -0.01 -0.02 -0.04 1.68 1.48 1cw6A11 LYS 1 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1cw6A11 LYS 1 HE3 -0.19 -0.02 -0.06 -0.04 2.99 2.67 1cw6A11 TYR 2 H 0.09 0.11 0.11 -0.55 8.29 8.05 1cw6A11 TYR 2 HA 0.07 0.06 0.43 -0.75 4.56 4.37 1cw6A11 TYR 2 HB2 -0.09 0.06 0.12 -0.04 3.06 3.11 1cw6A11 TYR 2 HB3 -0.05 -0.01 0.02 -0.04 2.98 2.90 1cw6A11 TYR 2 HD2 -0.20 0.03 -0.08 -0.04 7.15 6.86 1cw6A11 TYR 2 HE2 -0.24 0.02 -0.08 -0.04 6.85 6.51 1cw6A11 TYR 3 H -0.23 0.12 0.15 -0.55 8.29 7.79 1cw6A11 TYR 3 HA -0.02 0.26 0.81 -0.75 4.56 4.85 1cw6A11 TYR 3 HB2 -0.16 0.14 0.22 -0.04 3.06 3.22 1cw6A11 TYR 3 HB3 -0.09 -0.01 0.21 -0.04 2.98 3.05 1cw6A11 TYR 3 HD2 -0.06 0.12 -0.02 -0.04 7.15 7.16 1cw6A11 TYR 3 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1cw6A11 GLY 4 H 0.18 0.16 -0.49 -0.55 8.43 7.73 1cw6A11 GLY 4 HA2 0.24 0.00 0.26 -0.51 4.01 4.00 1cw6A11 GLY 4 HA3 0.10 0.14 0.28 -0.51 4.01 4.01 1cw6A11 ASN 5 H -0.09 -0.19 -1.01 -0.55 8.53 6.70 1cw6A11 ASN 5 HA 0.01 0.16 0.60 -0.75 4.76 4.79 1cw6A11 ASN 5 HB2 -0.01 0.26 -0.10 -0.04 2.88 2.99 1cw6A11 ASN 5 HB3 -0.09 -0.05 0.15 -0.04 2.79 2.76 1cw6A11 ASN 5 HD21 -0.04 -0.07 0.03 -0.04 7.03 6.91 1cw6A11 ASN 5 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1cw6A11 GLY 6 H -0.01 0.16 -0.11 -0.55 8.43 7.93 1cw6A11 GLY 6 HA2 -0.10 -0.01 0.21 -0.51 4.01 3.60 1cw6A11 GLY 6 HA3 -0.09 -0.06 0.37 -0.51 4.01 3.72 1cw6A11 VAL 7 H -0.72 -0.11 -0.24 -0.55 8.24 6.61 1cw6A11 VAL 7 HA -0.38 0.36 0.94 -0.75 4.13 4.30 1cw6A11 VAL 7 HB -0.13 -0.12 0.01 -0.04 2.12 1.85 1cw6A11 VAL 7 HG13 -0.15 0.04 -0.12 -0.04 0.97 0.69 1cw6A11 VAL 7 HG23 -0.30 0.08 -0.12 -0.04 0.95 0.57 1cw6A11 HIS 8 H -0.57 0.29 0.22 -0.55 8.41 7.80 1cw6A11 HIS 8 HA -0.01 0.86 1.05 -0.75 4.63 5.77 1cw6A11 HIS 8 HB2 0.03 0.02 -0.19 -0.04 3.26 3.09 1cw6A11 HIS 8 HB3 0.11 0.01 -0.29 -0.04 3.20 2.99 1cw6A11 HIS 8 HD2 0.06 0.08 -0.09 -0.04 6.97 6.98 1cw6A11 HIS 8 HE1 0.12 -0.15 -0.06 -0.04 7.75 7.61 1cw6A11 CYS 9 H 0.13 0.54 0.15 -0.55 8.50 8.78 1cw6A11 CYS 9 HA 0.04 0.25 1.10 -0.75 4.58 5.21 1cw6A11 CYS 9 HB2 0.21 0.02 -0.03 -0.04 2.97 3.13 1cw6A11 CYS 9 HB3 0.09 0.01 0.06 -0.04 2.97 3.09 1cw6A11 THR 10 H 0.04 0.30 0.15 -0.55 8.28 8.21 1cw6A11 THR 10 HA 0.05 0.18 0.75 -0.75 4.39 4.61 1cw6A11 THR 10 HB 0.05 -0.01 0.05 -0.04 4.32 4.36 1cw6A11 THR 10 HG23 0.11 0.02 -0.12 -0.04 1.22 1.20 1cw6A11 LYS 11 H 0.03 0.16 0.13 -0.55 8.42 8.18 1cw6A11 LYS 11 HA 0.02 0.04 0.41 -0.75 4.32 4.04 1cw6A11 LYS 11 HB2 0.01 0.03 0.04 -0.04 1.87 1.92 1cw6A11 LYS 11 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 1cw6A11 LYS 11 HG2 0.02 0.11 -0.23 -0.04 1.46 1.32 1cw6A11 LYS 11 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1cw6A11 LYS 11 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1cw6A11 LYS 11 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 1cw6A11 LYS 11 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1cw6A11 LYS 11 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1cw6A11 SER 12 H 0.02 0.44 0.60 -0.55 8.46 8.97 1cw6A11 SER 12 HA 0.02 0.13 0.53 -0.75 4.49 4.41 1cw6A11 SER 12 HB2 0.01 0.08 -0.10 -0.04 3.95 3.90 1cw6A11 SER 12 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 1cw6A11 GLY 13 H 0.02 0.67 0.21 -0.55 8.43 8.78 1cw6A11 GLY 13 HA2 0.00 0.12 0.73 -0.51 4.01 4.35 1cw6A11 GLY 13 HA3 -0.00 0.02 0.29 -0.51 4.01 3.81 1cw6A11 CYS 14 H -0.02 0.16 0.17 -0.55 8.50 8.26 1cw6A11 CYS 14 HA -0.02 0.22 0.97 -0.75 4.58 5.00 1cw6A11 CYS 14 HB2 -0.08 -0.03 0.10 -0.04 2.97 2.92 1cw6A11 CYS 14 HB3 -0.09 0.05 -0.09 -0.04 2.97 2.79 1cw6A11 SER 15 H -0.14 1.05 0.48 -0.55 8.46 9.31 1cw6A11 SER 15 HA -0.14 0.19 0.80 -0.75 4.49 4.58 1cw6A11 SER 15 HB2 -0.07 0.09 -0.07 -0.04 3.95 3.86 1cw6A11 SER 15 HB3 -0.14 0.01 -0.00 -0.04 3.93 3.76 1cw6A11 VAL 16 H -0.25 0.24 0.15 -0.55 8.24 7.83 1cw6A11 VAL 16 HA -0.61 0.14 1.03 -0.75 4.13 3.94 1cw6A11 VAL 16 HB -1.39 -0.01 0.21 -0.04 2.12 0.89 1cw6A11 VAL 16 HG13 -1.55 -0.08 0.17 -0.04 0.97 -0.53 1cw6A11 VAL 16 HG23 -0.58 0.05 -0.05 -0.04 0.95 0.32 1cw6A11 ASN 17 H -0.34 0.18 0.07 -0.55 8.53 7.89 1cw6A11 ASN 17 HA 0.05 0.20 0.46 -0.75 4.76 4.71 1cw6A11 ASN 17 HB2 0.39 0.01 0.10 -0.04 2.88 3.34 1cw6A11 ASN 17 HB3 0.20 -0.18 -0.01 -0.04 2.79 2.76 1cw6A11 ASN 17 HD21 0.27 -0.03 -0.01 -0.04 7.03 7.22 1cw6A11 ASN 17 HD22 0.18 0.08 -0.00 -0.04 7.74 7.95 1cw6A11 TRP 18 H -0.32 0.13 -0.41 -0.55 7.97 6.82 1cw6A11 TRP 18 HA 0.06 0.10 0.38 -0.75 4.62 4.41 1cw6A11 TRP 18 HB2 0.03 0.22 -0.02 -0.04 3.23 3.42 1cw6A11 TRP 18 HB3 0.05 0.03 0.07 -0.04 3.23 3.33 1cw6A11 TRP 18 HD1 -0.01 0.06 -0.03 -0.04 7.22 7.21 1cw6A11 TRP 18 HE1 -0.02 -0.00 0.06 -0.04 10.20 10.20 1cw6A11 TRP 18 HE3 0.06 -0.10 0.03 -0.04 7.59 7.53 1cw6A11 TRP 18 HZ2 -0.02 0.02 0.02 -0.04 7.44 7.43 1cw6A11 TRP 18 HZ3 0.02 0.01 -0.00 -0.04 7.13 7.11 1cw6A11 TRP 18 HH2 -0.01 0.03 0.01 -0.04 7.19 7.18 1cw6A11 GLY 19 H 0.27 0.77 0.39 -0.55 8.43 9.32 1cw6A11 GLY 19 HA2 0.15 0.08 0.37 -0.51 4.01 4.10 1cw6A11 GLY 19 HA3 0.11 0.14 0.34 -0.51 4.01 4.09 1cw6A11 GLU 20 H 0.19 0.03 -0.85 -0.55 8.60 7.43 1cw6A11 GLU 20 HA 0.15 0.20 0.47 -0.75 4.29 4.35 1cw6A11 GLU 20 HB2 0.28 -0.15 -0.02 -0.04 2.09 2.16 1cw6A11 GLU 20 HB3 0.38 0.00 -0.07 -0.04 1.99 2.26 1cw6A11 GLU 20 HG2 0.13 0.03 -0.03 -0.04 2.34 2.43 1cw6A11 GLU 20 HG3 0.08 0.08 -0.01 -0.04 2.34 2.45 1cw6A11 ALA 21 H 0.15 0.00 -0.20 -0.55 8.40 7.80 1cw6A11 ALA 21 HA 0.09 0.00 0.38 -0.75 4.34 4.06 1cw6A11 ALA 21 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 1cw6A11 PHE 22 H 0.32 1.04 -0.06 -0.55 8.34 9.09 1cw6A11 PHE 22 HA 0.08 0.04 0.36 -0.75 4.62 4.35 1cw6A11 PHE 22 HB2 0.14 -0.01 -0.01 -0.04 3.15 3.23 1cw6A11 PHE 22 HB3 0.08 0.13 0.08 -0.04 3.06 3.31 1cw6A11 PHE 22 HD2 0.05 0.02 -0.21 -0.04 7.28 7.09 1cw6A11 PHE 22 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 1cw6A11 PHE 22 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1cw6A11 SER 23 H 0.21 0.26 -0.56 -0.55 8.46 7.81 1cw6A11 SER 23 HA 0.01 0.05 0.40 -0.75 4.49 4.20 1cw6A11 SER 23 HB2 0.13 0.04 0.13 -0.04 3.95 4.20 1cw6A11 SER 23 HB3 0.07 0.19 0.14 -0.04 3.93 4.28 1cw6A11 ALA 24 H -0.02 0.16 -0.52 -0.55 8.40 7.47 1cw6A11 ALA 24 HA -0.14 0.08 0.50 -0.75 4.34 4.02 1cw6A11 ALA 24 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 1cw6A11 GLY 25 H -0.09 0.79 0.08 -0.55 8.43 8.66 1cw6A11 GLY 25 HA2 -0.07 0.06 0.42 -0.51 4.01 3.91 1cw6A11 GLY 25 HA3 -0.13 0.05 0.31 -0.51 4.01 3.73 1cw6A11 VAL 26 H -0.29 0.52 -0.33 -0.55 8.24 7.60 1cw6A11 VAL 26 HA -0.14 -0.01 0.43 -0.75 4.13 3.65 1cw6A11 VAL 26 HB -0.13 0.11 0.09 -0.04 2.12 2.15 1cw6A11 VAL 26 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.98 1cw6A11 VAL 26 HG23 -0.30 -0.04 0.01 -0.04 0.95 0.58 1cw6A11 HIS 27 H -0.33 0.36 -0.31 -0.55 8.41 7.59 1cw6A11 HIS 27 HA -0.00 0.02 0.33 -0.75 4.63 4.23 1cw6A11 HIS 27 HB2 0.01 0.12 0.12 -0.04 3.26 3.47 1cw6A11 HIS 27 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 1cw6A11 HIS 27 HD2 0.03 -0.10 0.01 -0.04 6.97 6.87 1cw6A11 HIS 27 HE1 0.06 -0.11 0.03 -0.04 7.75 7.68 1cw6A11 ARG 28 H 0.02 0.28 -0.37 -0.55 8.46 7.83 1cw6A11 ARG 28 HA 0.02 0.07 0.48 -0.75 4.34 4.17 1cw6A11 ARG 28 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1cw6A11 ARG 28 HB3 -0.02 0.07 0.18 -0.04 1.80 1.99 1cw6A11 ARG 28 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1cw6A11 ARG 28 HG3 -0.01 0.04 -0.18 -0.04 1.67 1.48 1cw6A11 ARG 28 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1cw6A11 ARG 28 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1cw6A11 LEU 29 H -0.04 0.67 0.03 -0.55 8.37 8.48 1cw6A11 LEU 29 HA -0.04 0.05 0.46 -0.75 4.35 4.07 1cw6A11 LEU 29 HB2 -0.08 -0.08 0.18 -0.04 1.64 1.62 1cw6A11 LEU 29 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.45 1cw6A11 LEU 29 HG -0.08 0.28 0.06 -0.04 1.64 1.86 1cw6A11 LEU 29 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.70 1cw6A11 LEU 29 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1cw6A11 ALA 30 H -0.05 0.54 0.11 -0.55 8.40 8.46 1cw6A11 ALA 30 HA -0.15 -0.03 0.33 -0.75 4.34 3.73 1cw6A11 ALA 30 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.32 1cw6A11 ASN 31 H -0.02 0.18 -1.14 -0.55 8.53 7.00 1cw6A11 ASN 31 HA -0.02 0.03 0.56 -0.75 4.76 4.59 1cw6A11 ASN 31 HB2 0.01 0.17 0.16 -0.04 2.88 3.18 1cw6A11 ASN 31 HB3 -0.00 0.11 0.20 -0.04 2.79 3.06 1cw6A11 ASN 31 HD21 -0.00 0.05 0.14 -0.04 7.03 7.17 1cw6A11 ASN 31 HD22 -0.01 -0.08 0.06 -0.04 7.74 7.67 1cw6A11 GLY 32 H -0.05 0.45 -0.24 -0.55 8.43 8.05 1cw6A11 GLY 32 HA2 -0.03 0.10 0.69 -0.51 4.01 4.26 1cw6A11 GLY 32 HA3 -0.04 -0.03 0.27 -0.51 4.01 3.70 1cw6A11 GLY 33 H -0.07 0.09 0.05 -0.55 8.43 7.95 1cw6A11 GLY 33 HA2 -0.03 0.13 0.55 -0.51 4.01 4.15 1cw6A11 GLY 33 HA3 -0.05 -0.02 0.41 -0.51 4.01 3.83 1cw6A11 ASN 34 H -0.04 0.22 0.11 -0.55 8.53 8.27 1cw6A11 ASN 34 HA -0.03 0.07 0.66 -0.75 4.76 4.71 1cw6A11 ASN 34 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 1cw6A11 ASN 34 HB3 -0.01 0.13 -0.11 -0.04 2.79 2.76 1cw6A11 ASN 34 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.97 1cw6A11 ASN 34 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 1cw6A11 GLY 35 H -0.03 0.11 0.05 -0.55 8.43 8.02 1cw6A11 GLY 35 HA2 0.08 -0.07 0.39 -0.51 4.01 3.90 1cw6A11 GLY 35 HA3 0.08 0.17 0.48 -0.51 4.01 4.23 1cw6A11 PHE 36 H 0.20 0.05 0.13 -0.55 8.34 8.17 1cw6A11 PHE 36 HA -0.13 0.15 0.55 -0.75 4.62 4.43 1cw6A11 PHE 36 HB2 -0.31 -0.06 0.16 -0.04 3.15 2.90 1cw6A11 PHE 36 HB3 -0.63 0.03 -0.04 -0.04 3.06 2.38 1cw6A11 PHE 36 HD2 -0.14 -0.01 0.01 -0.04 7.28 7.09 1cw6A11 PHE 36 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.29 1cw6A11 PHE 36 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1cw6A11 TRP 37 H 0.14 -0.03 -0.03 -0.55 7.97 7.50 1cw6A11 TRP 37 HA 0.09 0.16 0.32 -0.75 4.62 4.43 1cw6A11 TRP 37 HB2 0.06 0.00 0.06 -0.04 3.23 3.32 1cw6A11 TRP 37 HB3 0.05 0.05 0.05 -0.04 3.23 3.34 1cw6A11 TRP 37 HD1 0.08 -0.02 0.05 -0.04 7.22 7.28 1cw6A11 TRP 37 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 1cw6A11 TRP 37 HE3 0.05 0.04 -0.01 -0.04 7.59 7.62 1cw6A11 TRP 37 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1cw6A11 TRP 37 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.11 1cw6A11 TRP 37 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14