============================================================================= 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 -1.785 -0.979 5.479 -99.200 -91.000 TYR 3 0.840 -7.044 -5.687 0.394 -99.200 -91.000 HIS 8 0.900 -5.169 1.522 5.807 -99.200 -91.000 TRP 18 1.040 -4.487 8.426 -0.211 -99.200 -91.000 TRP6 18 1.020 -3.627 7.575 -2.225 -99.200 -91.000 PHE 22 1.000 5.356 10.005 0.589 -99.200 -91.000 HIS 27 0.900 8.870 1.899 4.133 -99.200 -91.000 PHE 36 1.000 12.731 8.884 -10.332 -99.200 -91.000 TRP 37 1.040 6.726 7.711 -17.361 -99.200 -91.000 TRP6 37 1.020 6.367 5.903 -18.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A7 LYS 1 HA -0.04 -0.05 0.21 -0.75 4.32 3.69 1cw6A7 LYS 1 HB2 -0.22 0.07 -0.06 -0.04 1.87 1.62 1cw6A7 LYS 1 HB3 -0.07 0.04 0.05 -0.04 1.79 1.77 1cw6A7 LYS 1 HG2 -0.00 0.04 0.16 -0.04 1.46 1.61 1cw6A7 LYS 1 HG3 -0.16 -0.05 0.07 -0.04 1.46 1.28 1cw6A7 LYS 1 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 1cw6A7 LYS 1 HD3 -0.14 0.02 -0.02 -0.04 1.68 1.49 1cw6A7 LYS 1 HE2 -0.01 0.04 0.06 -0.04 2.99 3.03 1cw6A7 LYS 1 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1cw6A7 TYR 2 H 0.06 0.11 0.08 -0.55 8.29 7.99 1cw6A7 TYR 2 HA 0.03 0.09 0.51 -0.75 4.56 4.45 1cw6A7 TYR 2 HB2 -0.11 0.03 0.08 -0.04 3.06 3.03 1cw6A7 TYR 2 HB3 -0.06 0.05 -0.08 -0.04 2.98 2.85 1cw6A7 TYR 2 HD2 -0.21 0.03 -0.11 -0.04 7.15 6.82 1cw6A7 TYR 2 HE2 -0.37 -0.04 -0.10 -0.04 6.85 6.30 1cw6A7 TYR 3 H -0.05 0.23 0.27 -0.55 8.29 8.19 1cw6A7 TYR 3 HA 0.02 0.25 0.79 -0.75 4.56 4.85 1cw6A7 TYR 3 HB2 -0.11 0.01 0.22 -0.04 3.06 3.14 1cw6A7 TYR 3 HB3 -0.04 -0.03 0.02 -0.04 2.98 2.88 1cw6A7 TYR 3 HD2 -0.06 0.11 -0.00 -0.04 7.15 7.16 1cw6A7 TYR 3 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 1cw6A7 GLY 4 H 0.16 -0.11 0.07 -0.55 8.43 8.00 1cw6A7 GLY 4 HA2 0.21 0.07 0.29 -0.51 4.01 4.06 1cw6A7 GLY 4 HA3 0.12 0.32 0.82 -0.51 4.01 4.77 1cw6A7 ASN 5 H 0.04 0.13 -0.04 -0.55 8.53 8.11 1cw6A7 ASN 5 HA 0.01 0.29 0.84 -0.75 4.76 5.14 1cw6A7 ASN 5 HB2 -0.06 0.01 0.09 -0.04 2.88 2.88 1cw6A7 ASN 5 HB3 -0.10 0.02 0.20 -0.04 2.79 2.87 1cw6A7 ASN 5 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 1cw6A7 ASN 5 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1cw6A7 GLY 6 H 0.20 0.29 -0.41 -0.55 8.43 7.97 1cw6A7 GLY 6 HA2 0.11 0.07 0.18 -0.51 4.01 3.85 1cw6A7 GLY 6 HA3 -0.04 -0.08 0.32 -0.51 4.01 3.70 1cw6A7 VAL 7 H -0.31 -0.18 -0.53 -0.55 8.24 6.67 1cw6A7 VAL 7 HA -0.41 0.33 1.08 -0.75 4.13 4.39 1cw6A7 VAL 7 HB -0.12 -0.19 0.10 -0.04 2.12 1.87 1cw6A7 VAL 7 HG13 -0.14 0.05 -0.17 -0.04 0.97 0.67 1cw6A7 VAL 7 HG23 -0.29 0.04 -0.11 -0.04 0.95 0.56 1cw6A7 HIS 8 H -0.56 0.62 0.37 -0.55 8.41 8.30 1cw6A7 HIS 8 HA -0.12 0.64 1.04 -0.75 4.63 5.44 1cw6A7 HIS 8 HB2 -0.05 -0.02 -0.13 -0.04 3.26 3.02 1cw6A7 HIS 8 HB3 -0.04 0.05 -0.23 -0.04 3.20 2.93 1cw6A7 HIS 8 HD2 0.01 0.06 -0.07 -0.04 6.97 6.93 1cw6A7 HIS 8 HE1 -0.00 -0.14 -0.02 -0.04 7.75 7.54 1cw6A7 CYS 9 H 0.07 0.55 0.12 -0.55 8.50 8.70 1cw6A7 CYS 9 HA 0.03 0.26 1.10 -0.75 4.58 5.22 1cw6A7 CYS 9 HB2 0.22 0.01 -0.02 -0.04 2.97 3.14 1cw6A7 CYS 9 HB3 0.07 0.02 0.10 -0.04 2.97 3.12 1cw6A7 THR 10 H 0.03 0.19 -0.03 -0.55 8.28 7.92 1cw6A7 THR 10 HA 0.03 0.16 0.73 -0.75 4.39 4.56 1cw6A7 THR 10 HB 0.04 0.01 0.03 -0.04 4.32 4.36 1cw6A7 THR 10 HG23 0.11 0.02 -0.11 -0.04 1.22 1.20 1cw6A7 LYS 11 H 0.02 0.20 0.13 -0.55 8.42 8.21 1cw6A7 LYS 11 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1cw6A7 LYS 11 HB2 0.01 0.14 0.50 -0.04 1.87 2.48 1cw6A7 LYS 11 HB3 0.01 0.02 0.09 -0.04 1.79 1.86 1cw6A7 LYS 11 HG2 0.02 -0.07 -0.19 -0.04 1.46 1.17 1cw6A7 LYS 11 HG3 0.01 0.05 -0.19 -0.04 1.46 1.29 1cw6A7 LYS 11 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1cw6A7 LYS 11 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1cw6A7 LYS 11 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1cw6A7 LYS 11 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1cw6A7 SER 12 H 0.01 0.28 0.16 -0.55 8.46 8.36 1cw6A7 SER 12 HA 0.01 0.16 0.52 -0.75 4.49 4.43 1cw6A7 SER 12 HB2 0.01 -0.06 -0.18 -0.04 3.95 3.68 1cw6A7 SER 12 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 1cw6A7 GLY 13 H 0.01 0.30 -0.10 -0.55 8.43 8.09 1cw6A7 GLY 13 HA2 0.00 0.11 0.60 -0.51 4.01 4.22 1cw6A7 GLY 13 HA3 -0.00 0.05 0.27 -0.51 4.01 3.81 1cw6A7 CYS 14 H -0.02 0.15 0.15 -0.55 8.50 8.23 1cw6A7 CYS 14 HA -0.02 0.22 1.00 -0.75 4.58 5.02 1cw6A7 CYS 14 HB2 -0.07 -0.02 0.08 -0.04 2.97 2.91 1cw6A7 CYS 14 HB3 -0.08 0.02 -0.10 -0.04 2.97 2.77 1cw6A7 SER 15 H -0.14 1.11 0.51 -0.55 8.46 9.40 1cw6A7 SER 15 HA -0.14 0.16 0.81 -0.75 4.49 4.57 1cw6A7 SER 15 HB2 -0.19 -0.06 -0.03 -0.04 3.95 3.63 1cw6A7 SER 15 HB3 -0.09 -0.01 0.11 -0.04 3.93 3.91 1cw6A7 VAL 16 H -0.27 0.24 0.19 -0.55 8.24 7.85 1cw6A7 VAL 16 HA -0.68 0.36 1.29 -0.75 4.13 4.35 1cw6A7 VAL 16 HB -1.54 0.01 0.19 -0.04 2.12 0.74 1cw6A7 VAL 16 HG13 -1.39 0.03 0.10 -0.04 0.97 -0.33 1cw6A7 VAL 16 HG23 -0.59 0.04 -0.12 -0.04 0.95 0.24 1cw6A7 ASN 17 H -0.49 0.34 0.25 -0.55 8.53 8.09 1cw6A7 ASN 17 HA 0.01 0.19 0.49 -0.75 4.76 4.69 1cw6A7 ASN 17 HB2 0.32 0.07 0.16 -0.04 2.88 3.39 1cw6A7 ASN 17 HB3 0.18 -0.29 0.03 -0.04 2.79 2.67 1cw6A7 ASN 17 HD21 0.31 -0.02 0.01 -0.04 7.03 7.30 1cw6A7 ASN 17 HD22 0.17 0.07 0.01 -0.04 7.74 7.96 1cw6A7 TRP 18 H -0.38 0.16 -0.34 -0.55 7.97 6.86 1cw6A7 TRP 18 HA 0.05 0.07 0.37 -0.75 4.62 4.35 1cw6A7 TRP 18 HB2 0.01 0.23 -0.05 -0.04 3.23 3.38 1cw6A7 TRP 18 HB3 0.04 0.03 0.06 -0.04 3.23 3.31 1cw6A7 TRP 18 HD1 -0.02 0.08 -0.02 -0.04 7.22 7.21 1cw6A7 TRP 18 HE1 -0.04 -0.00 0.06 -0.04 10.20 10.18 1cw6A7 TRP 18 HE3 0.04 -0.09 0.03 -0.04 7.59 7.53 1cw6A7 TRP 18 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.41 1cw6A7 TRP 18 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.08 1cw6A7 TRP 18 HH2 -0.03 0.03 -0.00 -0.04 7.19 7.15 1cw6A7 GLY 19 H 0.25 0.96 0.39 -0.55 8.43 9.48 1cw6A7 GLY 19 HA2 0.14 0.09 0.40 -0.51 4.01 4.14 1cw6A7 GLY 19 HA3 0.10 0.14 0.34 -0.51 4.01 4.09 1cw6A7 GLU 20 H 0.17 0.05 -0.64 -0.55 8.60 7.63 1cw6A7 GLU 20 HA 0.13 0.21 0.48 -0.75 4.29 4.35 1cw6A7 GLU 20 HB2 0.30 -0.13 0.05 -0.04 2.09 2.26 1cw6A7 GLU 20 HB3 0.33 0.04 -0.02 -0.04 1.99 2.31 1cw6A7 GLU 20 HG2 0.12 0.07 -0.05 -0.04 2.34 2.44 1cw6A7 GLU 20 HG3 0.20 -0.00 0.00 -0.04 2.34 2.50 1cw6A7 ALA 21 H 0.12 -0.02 -0.28 -0.55 8.40 7.68 1cw6A7 ALA 21 HA 0.07 0.04 0.37 -0.75 4.34 4.06 1cw6A7 ALA 21 HB3 -0.06 0.05 0.01 -0.04 1.41 1.36 1cw6A7 PHE 22 H 0.30 1.04 -0.06 -0.55 8.34 9.06 1cw6A7 PHE 22 HA 0.06 0.03 0.37 -0.75 4.62 4.32 1cw6A7 PHE 22 HB2 0.13 0.02 0.03 -0.04 3.15 3.29 1cw6A7 PHE 22 HB3 0.07 0.13 0.10 -0.04 3.06 3.31 1cw6A7 PHE 22 HD2 0.04 0.02 -0.20 -0.04 7.28 7.10 1cw6A7 PHE 22 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1cw6A7 PHE 22 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 1cw6A7 SER 23 H 0.17 0.25 -0.58 -0.55 8.46 7.76 1cw6A7 SER 23 HA 0.02 0.05 0.41 -0.75 4.49 4.22 1cw6A7 SER 23 HB2 0.10 0.09 0.16 -0.04 3.95 4.25 1cw6A7 SER 23 HB3 -0.01 0.17 0.11 -0.04 3.93 4.16 1cw6A7 ALA 24 H -0.08 0.17 -0.50 -0.55 8.40 7.45 1cw6A7 ALA 24 HA -0.30 0.07 0.53 -0.75 4.34 3.88 1cw6A7 ALA 24 HB3 -0.00 0.02 0.18 -0.04 1.41 1.57 1cw6A7 GLY 25 H -0.12 0.77 0.09 -0.55 8.43 8.62 1cw6A7 GLY 25 HA2 -0.09 0.04 0.42 -0.51 4.01 3.88 1cw6A7 GLY 25 HA3 -0.17 0.06 0.32 -0.51 4.01 3.70 1cw6A7 VAL 26 H -0.26 0.51 -0.36 -0.55 8.24 7.58 1cw6A7 VAL 26 HA -0.14 -0.00 0.44 -0.75 4.13 3.68 1cw6A7 VAL 26 HB -0.03 0.11 0.09 -0.04 2.12 2.25 1cw6A7 VAL 26 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.95 1cw6A7 VAL 26 HG23 -0.23 -0.04 0.00 -0.04 0.95 0.64 1cw6A7 HIS 27 H -0.18 0.36 -0.30 -0.55 8.41 7.75 1cw6A7 HIS 27 HA 0.00 0.05 0.36 -0.75 4.63 4.28 1cw6A7 HIS 27 HB2 0.00 0.12 0.17 -0.04 3.26 3.51 1cw6A7 HIS 27 HB3 0.00 -0.04 0.04 -0.04 3.20 3.16 1cw6A7 HIS 27 HD2 0.00 -0.07 0.02 -0.04 6.97 6.88 1cw6A7 HIS 27 HE1 0.04 -0.11 0.03 -0.04 7.75 7.67 1cw6A7 ARG 28 H 0.03 0.35 -0.27 -0.55 8.46 8.03 1cw6A7 ARG 28 HA 0.04 0.08 0.47 -0.75 4.34 4.17 1cw6A7 ARG 28 HB2 -0.01 0.07 0.15 -0.04 1.90 2.07 1cw6A7 ARG 28 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1cw6A7 ARG 28 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.64 1cw6A7 ARG 28 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 1cw6A7 ARG 28 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 1cw6A7 ARG 28 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 1cw6A7 LEU 29 H -0.03 0.63 -0.05 -0.55 8.37 8.37 1cw6A7 LEU 29 HA -0.00 -0.07 0.42 -0.75 4.35 3.95 1cw6A7 LEU 29 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.56 1cw6A7 LEU 29 HB3 -0.09 0.05 0.17 -0.04 1.64 1.72 1cw6A7 LEU 29 HG -0.05 0.06 -0.32 -0.04 1.64 1.29 1cw6A7 LEU 29 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 1cw6A7 LEU 29 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.58 1cw6A7 ALA 30 H 0.01 0.80 -0.01 -0.55 8.40 8.66 1cw6A7 ALA 30 HA 0.04 0.03 0.39 -0.75 4.34 4.05 1cw6A7 ALA 30 HB3 0.05 -0.03 0.08 -0.04 1.41 1.47 1cw6A7 ASN 31 H 0.04 0.11 -1.08 -0.55 8.53 7.05 1cw6A7 ASN 31 HA 0.03 0.07 0.55 -0.75 4.76 4.66 1cw6A7 ASN 31 HB2 0.04 0.30 0.15 -0.04 2.88 3.33 1cw6A7 ASN 31 HB3 0.03 -0.03 -0.01 -0.04 2.79 2.74 1cw6A7 ASN 31 HD21 0.02 0.09 0.04 -0.04 7.03 7.14 1cw6A7 ASN 31 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 1cw6A7 GLY 32 H 0.04 0.27 -0.32 -0.55 8.43 7.88 1cw6A7 GLY 32 HA2 0.04 0.09 0.39 -0.51 4.01 4.01 1cw6A7 GLY 32 HA3 0.04 -0.04 0.35 -0.51 4.01 3.85 1cw6A7 GLY 33 H 0.06 0.13 -0.01 -0.55 8.43 8.06 1cw6A7 GLY 33 HA2 0.15 0.06 0.46 -0.51 4.01 4.17 1cw6A7 GLY 33 HA3 0.10 0.08 0.46 -0.51 4.01 4.15 1cw6A7 ASN 34 H 0.10 0.22 0.08 -0.55 8.53 8.38 1cw6A7 ASN 34 HA 0.11 0.14 0.65 -0.75 4.76 4.91 1cw6A7 ASN 34 HB2 0.06 0.07 -0.13 -0.04 2.88 2.84 1cw6A7 ASN 34 HB3 0.05 0.03 0.09 -0.04 2.79 2.92 1cw6A7 ASN 34 HD21 0.07 0.05 0.13 -0.04 7.03 7.24 1cw6A7 ASN 34 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 1cw6A7 GLY 35 H 0.18 0.06 0.07 -0.55 8.43 8.20 1cw6A7 GLY 35 HA2 0.06 0.23 0.68 -0.51 4.01 4.47 1cw6A7 GLY 35 HA3 0.00 0.02 0.32 -0.51 4.01 3.83 1cw6A7 PHE 36 H 0.31 0.00 0.05 -0.55 8.34 8.15 1cw6A7 PHE 36 HA 0.08 0.14 0.53 -0.75 4.62 4.61 1cw6A7 PHE 36 HB2 0.08 0.01 0.06 -0.04 3.15 3.26 1cw6A7 PHE 36 HB3 0.12 0.02 0.03 -0.04 3.06 3.19 1cw6A7 PHE 36 HD2 0.06 -0.09 0.01 -0.04 7.28 7.22 1cw6A7 PHE 36 HE2 0.03 0.04 0.00 -0.04 7.38 7.41 1cw6A7 PHE 36 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 1cw6A7 TRP 37 H 0.44 0.12 0.05 -0.55 7.97 8.04 1cw6A7 TRP 37 HA 0.08 0.04 0.19 -0.75 4.62 4.17 1cw6A7 TRP 37 HB2 0.10 -0.04 -0.14 -0.04 3.23 3.11 1cw6A7 TRP 37 HB3 0.07 0.16 -0.07 -0.04 3.23 3.35 1cw6A7 TRP 37 HD1 0.05 -0.02 0.03 -0.04 7.22 7.24 1cw6A7 TRP 37 HE1 0.02 -0.00 0.01 -0.04 10.20 10.18 1cw6A7 TRP 37 HE3 0.03 0.03 -0.02 -0.04 7.59 7.59 1cw6A7 TRP 37 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 1cw6A7 TRP 37 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.10 1cw6A7 TRP 37 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15