============================================================================= 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 -1.207 -0.994 4.554 -99.200 -91.000 TYR 3 0.840 -6.083 -5.756 -0.817 -99.200 -91.000 HIS 8 0.900 -4.829 1.202 5.321 -99.200 -91.000 TRP 18 1.040 -4.945 8.679 -0.159 -99.200 -91.000 TRP6 18 1.020 -4.095 7.990 -2.239 -99.200 -91.000 PHE 22 1.000 5.275 10.219 1.014 -99.200 -91.000 HIS 27 0.900 8.710 2.202 4.580 -99.200 -91.000 PHE 36 1.000 13.661 12.779 -2.561 -99.200 -91.000 TRP 37 1.040 21.907 17.382 -2.854 -99.200 -91.000 TRP6 37 1.020 23.579 18.185 -1.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A2 LYS 1 HA -0.02 -0.05 0.24 -0.75 4.32 3.73 1cw6A2 LYS 1 HB2 -0.07 0.03 0.05 -0.04 1.87 1.84 1cw6A2 LYS 1 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 1cw6A2 LYS 1 HG2 -0.35 -0.04 -0.15 -0.04 1.46 0.88 1cw6A2 LYS 1 HG3 -0.37 0.11 -0.40 -0.04 1.46 0.76 1cw6A2 LYS 1 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.51 1cw6A2 LYS 1 HD3 -0.35 -0.00 -0.07 -0.04 1.68 1.21 1cw6A2 LYS 1 HE2 -0.18 -0.02 -0.03 -0.04 2.99 2.72 1cw6A2 LYS 1 HE3 -0.16 -0.00 -0.03 -0.04 2.99 2.76 1cw6A2 TYR 2 H 0.06 0.11 0.10 -0.55 8.29 8.02 1cw6A2 TYR 2 HA 0.03 0.09 0.45 -0.75 4.56 4.37 1cw6A2 TYR 2 HB2 -0.13 0.06 0.11 -0.04 3.06 3.06 1cw6A2 TYR 2 HB3 -0.09 -0.00 0.05 -0.04 2.98 2.90 1cw6A2 TYR 2 HD2 -0.28 -0.01 -0.09 -0.04 7.15 6.73 1cw6A2 TYR 2 HE2 -0.41 0.00 -0.10 -0.04 6.85 6.30 1cw6A2 TYR 3 H -0.23 0.30 0.17 -0.55 8.29 7.98 1cw6A2 TYR 3 HA -0.01 0.25 0.78 -0.75 4.56 4.82 1cw6A2 TYR 3 HB2 -0.16 0.12 0.23 -0.04 3.06 3.22 1cw6A2 TYR 3 HB3 -0.08 -0.02 0.22 -0.04 2.98 3.06 1cw6A2 TYR 3 HD2 -0.06 0.10 -0.03 -0.04 7.15 7.12 1cw6A2 TYR 3 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1cw6A2 GLY 4 H 0.26 0.19 -0.54 -0.55 8.43 7.80 1cw6A2 GLY 4 HA2 0.29 0.00 0.26 -0.51 4.01 4.05 1cw6A2 GLY 4 HA3 0.12 0.14 0.28 -0.51 4.01 4.03 1cw6A2 ASN 5 H -0.06 -0.21 -0.87 -0.55 8.53 6.84 1cw6A2 ASN 5 HA 0.02 0.18 0.63 -0.75 4.76 4.84 1cw6A2 ASN 5 HB2 -0.02 0.23 0.01 -0.04 2.88 3.06 1cw6A2 ASN 5 HB3 -0.08 -0.06 0.20 -0.04 2.79 2.80 1cw6A2 ASN 5 HD21 0.02 -0.06 0.05 -0.04 7.03 7.00 1cw6A2 ASN 5 HD22 0.04 0.84 0.32 -0.04 7.74 8.90 1cw6A2 GLY 6 H 0.06 0.18 -0.09 -0.55 8.43 8.03 1cw6A2 GLY 6 HA2 0.07 0.03 0.15 -0.51 4.01 3.75 1cw6A2 GLY 6 HA3 -0.07 -0.05 0.37 -0.51 4.01 3.75 1cw6A2 VAL 7 H -0.46 -0.16 -0.58 -0.55 8.24 6.48 1cw6A2 VAL 7 HA -0.37 0.33 1.05 -0.75 4.13 4.38 1cw6A2 VAL 7 HB -0.10 -0.08 0.09 -0.04 2.12 1.99 1cw6A2 VAL 7 HG13 -0.10 0.04 -0.16 -0.04 0.97 0.71 1cw6A2 VAL 7 HG23 -0.28 0.03 -0.14 -0.04 0.95 0.51 1cw6A2 HIS 8 H -0.55 0.51 0.31 -0.55 8.41 8.13 1cw6A2 HIS 8 HA -0.08 0.73 0.97 -0.75 4.63 5.50 1cw6A2 HIS 8 HB2 -0.00 0.01 -0.14 -0.04 3.26 3.08 1cw6A2 HIS 8 HB3 0.05 0.01 -0.22 -0.04 3.20 2.99 1cw6A2 HIS 8 HD2 0.04 0.06 -0.08 -0.04 6.97 6.95 1cw6A2 HIS 8 HE1 0.03 -0.17 -0.05 -0.04 7.75 7.51 1cw6A2 CYS 9 H 0.10 0.44 0.06 -0.55 8.50 8.55 1cw6A2 CYS 9 HA 0.02 0.35 1.10 -0.75 4.58 5.30 1cw6A2 CYS 9 HB2 0.06 0.03 0.14 -0.04 2.97 3.16 1cw6A2 CYS 9 HB3 0.04 -0.09 -0.26 -0.04 2.97 2.63 1cw6A2 THR 10 H 0.02 0.25 0.07 -0.55 8.28 8.07 1cw6A2 THR 10 HA 0.04 0.17 0.88 -0.75 4.39 4.73 1cw6A2 THR 10 HB 0.04 -0.01 0.04 -0.04 4.32 4.36 1cw6A2 THR 10 HG23 0.11 0.02 -0.14 -0.04 1.22 1.18 1cw6A2 LYS 11 H 0.02 0.18 0.14 -0.55 8.42 8.21 1cw6A2 LYS 11 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1cw6A2 LYS 11 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 1cw6A2 LYS 11 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 1cw6A2 LYS 11 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 1cw6A2 LYS 11 HG3 0.02 0.03 -0.01 -0.04 1.46 1.45 1cw6A2 LYS 11 HD2 0.01 0.02 0.08 -0.04 1.69 1.76 1cw6A2 LYS 11 HD3 0.01 0.01 0.05 -0.04 1.68 1.72 1cw6A2 LYS 11 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1cw6A2 LYS 11 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1cw6A2 SER 12 H 0.01 0.13 0.25 -0.55 8.46 8.31 1cw6A2 SER 12 HA 0.01 0.07 0.58 -0.75 4.49 4.40 1cw6A2 SER 12 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 1cw6A2 SER 12 HB3 0.01 -0.07 0.10 -0.04 3.93 3.92 1cw6A2 GLY 13 H 0.01 0.28 -0.70 -0.55 8.43 7.47 1cw6A2 GLY 13 HA2 0.01 0.01 0.09 -0.51 4.01 3.61 1cw6A2 GLY 13 HA3 -0.00 0.20 0.89 -0.51 4.01 4.59 1cw6A2 CYS 14 H -0.01 0.14 0.13 -0.55 8.50 8.22 1cw6A2 CYS 14 HA -0.02 0.28 1.05 -0.75 4.58 5.13 1cw6A2 CYS 14 HB2 -0.05 -0.03 0.11 -0.04 2.97 2.96 1cw6A2 CYS 14 HB3 -0.05 0.04 -0.08 -0.04 2.97 2.83 1cw6A2 SER 15 H -0.14 1.07 0.51 -0.55 8.46 9.36 1cw6A2 SER 15 HA -0.14 0.14 0.72 -0.75 4.49 4.45 1cw6A2 SER 15 HB2 -0.10 -0.05 0.09 -0.04 3.95 3.85 1cw6A2 SER 15 HB3 -0.07 0.10 -0.26 -0.04 3.93 3.65 1cw6A2 VAL 16 H -0.27 0.22 0.19 -0.55 8.24 7.83 1cw6A2 VAL 16 HA -0.63 0.40 1.31 -0.75 4.13 4.45 1cw6A2 VAL 16 HB -1.49 -0.00 0.18 -0.04 2.12 0.77 1cw6A2 VAL 16 HG13 -1.34 -0.01 0.13 -0.04 0.97 -0.30 1cw6A2 VAL 16 HG23 -0.57 0.03 -0.09 -0.04 0.95 0.29 1cw6A2 ASN 17 H -0.44 0.33 0.25 -0.55 8.53 8.12 1cw6A2 ASN 17 HA 0.00 0.22 0.55 -0.75 4.76 4.77 1cw6A2 ASN 17 HB2 0.28 0.01 0.14 -0.04 2.88 3.28 1cw6A2 ASN 17 HB3 0.17 -0.16 0.04 -0.04 2.79 2.80 1cw6A2 ASN 17 HD21 0.13 -0.07 0.05 -0.04 7.03 7.10 1cw6A2 ASN 17 HD22 0.11 0.07 0.02 -0.04 7.74 7.90 1cw6A2 TRP 18 H -0.37 0.17 -0.25 -0.55 7.97 6.97 1cw6A2 TRP 18 HA 0.06 0.09 0.38 -0.75 4.62 4.40 1cw6A2 TRP 18 HB2 0.03 0.22 -0.04 -0.04 3.23 3.40 1cw6A2 TRP 18 HB3 0.05 0.03 0.06 -0.04 3.23 3.34 1cw6A2 TRP 18 HD1 -0.01 0.08 -0.07 -0.04 7.22 7.18 1cw6A2 TRP 18 HE1 -0.02 0.02 0.05 -0.04 10.20 10.20 1cw6A2 TRP 18 HE3 0.06 -0.09 0.02 -0.04 7.59 7.54 1cw6A2 TRP 18 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.43 1cw6A2 TRP 18 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.12 1cw6A2 TRP 18 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1cw6A2 GLY 19 H 0.27 0.76 0.42 -0.55 8.43 9.34 1cw6A2 GLY 19 HA2 0.16 0.08 0.38 -0.51 4.01 4.11 1cw6A2 GLY 19 HA3 0.11 0.15 0.34 -0.51 4.01 4.10 1cw6A2 GLU 20 H 0.18 0.05 -0.85 -0.55 8.60 7.44 1cw6A2 GLU 20 HA 0.12 0.20 0.45 -0.75 4.29 4.30 1cw6A2 GLU 20 HB2 0.28 -0.10 0.01 -0.04 2.09 2.23 1cw6A2 GLU 20 HB3 0.43 -0.03 -0.08 -0.04 1.99 2.27 1cw6A2 GLU 20 HG2 0.11 0.05 -0.05 -0.04 2.34 2.42 1cw6A2 GLU 20 HG3 0.20 0.03 -0.02 -0.04 2.34 2.51 1cw6A2 ALA 21 H 0.15 0.04 -0.21 -0.55 8.40 7.83 1cw6A2 ALA 21 HA 0.10 -0.03 0.31 -0.75 4.34 3.97 1cw6A2 ALA 21 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 1cw6A2 PHE 22 H 0.32 0.92 -0.09 -0.55 8.34 8.94 1cw6A2 PHE 22 HA 0.09 0.04 0.35 -0.75 4.62 4.35 1cw6A2 PHE 22 HB2 0.14 -0.01 0.00 -0.04 3.15 3.24 1cw6A2 PHE 22 HB3 0.08 0.16 0.09 -0.04 3.06 3.34 1cw6A2 PHE 22 HD2 0.05 0.02 -0.22 -0.04 7.28 7.09 1cw6A2 PHE 22 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 1cw6A2 PHE 22 HZ -0.02 0.02 -0.02 -0.04 7.32 7.27 1cw6A2 SER 23 H 0.20 0.26 -0.56 -0.55 8.46 7.81 1cw6A2 SER 23 HA 0.09 0.06 0.44 -0.75 4.49 4.33 1cw6A2 SER 23 HB2 0.00 0.12 0.17 -0.04 3.95 4.20 1cw6A2 SER 23 HB3 -0.15 -0.03 0.03 -0.04 3.93 3.74 1cw6A2 ALA 24 H -0.01 0.20 -0.42 -0.55 8.40 7.62 1cw6A2 ALA 24 HA -0.23 0.08 0.51 -0.75 4.34 3.94 1cw6A2 ALA 24 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 1cw6A2 GLY 25 H -0.04 0.85 0.08 -0.55 8.43 8.78 1cw6A2 GLY 25 HA2 -0.02 0.07 0.44 -0.51 4.01 4.00 1cw6A2 GLY 25 HA3 -0.07 0.06 0.31 -0.51 4.01 3.79 1cw6A2 VAL 26 H -0.13 0.49 -0.26 -0.55 8.24 7.79 1cw6A2 VAL 26 HA -0.09 0.01 0.45 -0.75 4.13 3.74 1cw6A2 VAL 26 HB 0.10 0.07 0.11 -0.04 2.12 2.36 1cw6A2 VAL 26 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1cw6A2 VAL 26 HG23 -0.33 -0.04 0.05 -0.04 0.95 0.59 1cw6A2 HIS 27 H 0.09 0.34 -0.36 -0.55 8.41 7.94 1cw6A2 HIS 27 HA -0.01 0.02 0.36 -0.75 4.63 4.25 1cw6A2 HIS 27 HB2 0.00 0.14 0.17 -0.04 3.26 3.54 1cw6A2 HIS 27 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.16 1cw6A2 HIS 27 HD2 -0.02 -0.06 0.02 -0.04 6.97 6.87 1cw6A2 HIS 27 HE1 0.03 -0.10 0.04 -0.04 7.75 7.68 1cw6A2 ARG 28 H 0.07 0.31 -0.33 -0.55 8.46 7.96 1cw6A2 ARG 28 HA 0.04 0.06 0.45 -0.75 4.34 4.14 1cw6A2 ARG 28 HB2 0.01 0.09 0.21 -0.04 1.90 2.17 1cw6A2 ARG 28 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 1cw6A2 ARG 28 HG2 0.04 -0.03 0.04 -0.04 1.67 1.67 1cw6A2 ARG 28 HG3 0.03 0.15 0.08 -0.04 1.67 1.89 1cw6A2 ARG 28 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 1cw6A2 ARG 28 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1cw6A2 LEU 29 H 0.01 0.61 0.01 -0.55 8.37 8.46 1cw6A2 LEU 29 HA 0.02 0.05 0.46 -0.75 4.35 4.11 1cw6A2 LEU 29 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.68 1cw6A2 LEU 29 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 1cw6A2 LEU 29 HG -0.04 0.57 0.08 -0.04 1.64 2.21 1cw6A2 LEU 29 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 1cw6A2 LEU 29 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1cw6A2 ALA 30 H 0.01 0.68 0.08 -0.55 8.40 8.62 1cw6A2 ALA 30 HA 0.02 0.13 0.40 -0.75 4.34 4.13 1cw6A2 ALA 30 HB3 -0.01 -0.04 0.08 -0.04 1.41 1.39 1cw6A2 ASN 31 H 0.02 0.30 -0.72 -0.55 8.53 7.58 1cw6A2 ASN 31 HA -0.01 0.02 0.60 -0.75 4.76 4.61 1cw6A2 ASN 31 HB2 -0.00 0.09 0.19 -0.04 2.88 3.12 1cw6A2 ASN 31 HB3 0.01 0.06 0.26 -0.04 2.79 3.08 1cw6A2 ASN 31 HD21 -0.00 -0.08 0.02 -0.04 7.03 6.93 1cw6A2 ASN 31 HD22 0.00 0.05 0.20 -0.04 7.74 7.94 1cw6A2 GLY 32 H 0.00 0.43 -0.28 -0.55 8.43 8.04 1cw6A2 GLY 32 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 1cw6A2 GLY 32 HA3 0.01 0.17 0.62 -0.51 4.01 4.30 1cw6A2 GLY 33 H 0.02 0.32 -0.08 -0.55 8.43 8.14 1cw6A2 GLY 33 HA2 0.02 0.04 0.68 -0.51 4.01 4.24 1cw6A2 GLY 33 HA3 0.03 0.02 0.30 -0.51 4.01 3.85 1cw6A2 ASN 34 H 0.03 0.21 0.02 -0.55 8.53 8.24 1cw6A2 ASN 34 HA 0.15 0.08 0.73 -0.75 4.76 4.96 1cw6A2 ASN 34 HB2 0.06 -0.04 0.09 -0.04 2.88 2.95 1cw6A2 ASN 34 HB3 0.03 0.13 -0.04 -0.04 2.79 2.87 1cw6A2 ASN 34 HD21 0.01 0.01 -0.14 -0.04 7.03 6.87 1cw6A2 ASN 34 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1cw6A2 GLY 35 H 0.15 0.18 0.01 -0.55 8.43 8.23 1cw6A2 GLY 35 HA2 -0.02 0.26 0.86 -0.51 4.01 4.61 1cw6A2 GLY 35 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1cw6A2 PHE 36 H 0.29 0.09 -0.20 -0.55 8.34 7.97 1cw6A2 PHE 36 HA 0.09 0.04 0.55 -0.75 4.62 4.54 1cw6A2 PHE 36 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 1cw6A2 PHE 36 HB3 0.06 0.13 -0.06 -0.04 3.06 3.16 1cw6A2 PHE 36 HD2 0.06 -0.03 -0.00 -0.04 7.28 7.26 1cw6A2 PHE 36 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 1cw6A2 PHE 36 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.32 1cw6A2 TRP 37 H 0.25 0.08 0.10 -0.55 7.97 7.87 1cw6A2 TRP 37 HA 0.05 0.18 0.34 -0.75 4.62 4.43 1cw6A2 TRP 37 HB2 -0.01 -0.01 0.12 -0.04 3.23 3.30 1cw6A2 TRP 37 HB3 0.02 0.01 0.07 -0.04 3.23 3.29 1cw6A2 TRP 37 HD1 -0.03 0.03 0.01 -0.04 7.22 7.20 1cw6A2 TRP 37 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.14 1cw6A2 TRP 37 HE3 0.02 -0.01 0.03 -0.04 7.59 7.59 1cw6A2 TRP 37 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.39 1cw6A2 TRP 37 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 1cw6A2 TRP 37 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15