============================================================================= 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 -2.711 -0.844 6.550 -99.200 -91.000 TYR 3 0.840 -6.370 -6.231 1.229 -99.200 -91.000 HIS 8 0.900 -6.128 1.133 5.923 -99.200 -91.000 TRP 18 1.040 -4.448 8.123 0.455 -99.200 -91.000 TRP6 18 1.020 -3.625 7.447 -1.637 -99.200 -91.000 PHE 22 1.000 5.336 10.045 1.023 -99.200 -91.000 HIS 27 0.900 9.458 1.979 3.743 -99.200 -91.000 PHE 36 1.000 10.482 2.096 -15.456 -99.200 -91.000 TRP 37 1.040 7.029 -1.783 -17.749 -99.200 -91.000 TRP6 37 1.020 6.172 -2.073 -15.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A13 LYS 1 HA 0.00 -0.09 0.21 -0.75 4.32 3.69 1cw6A13 LYS 1 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.81 1cw6A13 LYS 1 HB3 -0.09 -0.01 0.06 -0.04 1.79 1.70 1cw6A13 LYS 1 HG2 -0.51 0.13 -0.21 -0.04 1.46 0.83 1cw6A13 LYS 1 HG3 -0.15 -0.20 0.08 -0.04 1.46 1.14 1cw6A13 LYS 1 HD2 -0.12 -0.05 0.03 -0.04 1.69 1.50 1cw6A13 LYS 1 HD3 -0.18 -0.03 0.01 -0.04 1.68 1.44 1cw6A13 LYS 1 HE2 -0.49 0.25 0.08 -0.04 2.99 2.79 1cw6A13 LYS 1 HE3 -0.16 -0.05 0.02 -0.04 2.99 2.75 1cw6A13 TYR 2 H 0.05 0.07 0.09 -0.55 8.29 7.96 1cw6A13 TYR 2 HA 0.07 0.19 0.66 -0.75 4.56 4.73 1cw6A13 TYR 2 HB2 -0.09 0.03 0.06 -0.04 3.06 3.02 1cw6A13 TYR 2 HB3 -0.05 0.01 -0.06 -0.04 2.98 2.84 1cw6A13 TYR 2 HD2 -0.17 0.01 -0.09 -0.04 7.15 6.85 1cw6A13 TYR 2 HE2 -0.55 -0.03 -0.08 -0.04 6.85 6.15 1cw6A13 TYR 3 H -0.02 -0.19 0.23 -0.55 8.29 7.76 1cw6A13 TYR 3 HA 0.03 0.27 0.93 -0.75 4.56 5.04 1cw6A13 TYR 3 HB2 -0.11 0.07 0.11 -0.04 3.06 3.08 1cw6A13 TYR 3 HB3 -0.04 -0.06 0.01 -0.04 2.98 2.86 1cw6A13 TYR 3 HD2 -0.05 0.03 -0.13 -0.04 7.15 6.96 1cw6A13 TYR 3 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 1cw6A13 GLY 4 H 0.19 -0.14 0.15 -0.55 8.43 8.09 1cw6A13 GLY 4 HA2 0.17 0.07 0.36 -0.51 4.01 4.11 1cw6A13 GLY 4 HA3 0.11 0.33 0.87 -0.51 4.01 4.81 1cw6A13 ASN 5 H 0.05 0.19 -0.06 -0.55 8.53 8.16 1cw6A13 ASN 5 HA 0.02 0.27 0.80 -0.75 4.76 5.09 1cw6A13 ASN 5 HB2 -0.05 0.02 0.12 -0.04 2.88 2.93 1cw6A13 ASN 5 HB3 -0.07 0.03 0.21 -0.04 2.79 2.91 1cw6A13 ASN 5 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1cw6A13 ASN 5 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 1cw6A13 GLY 6 H 0.17 0.33 -0.52 -0.55 8.43 7.87 1cw6A13 GLY 6 HA2 0.26 0.08 0.23 -0.51 4.01 4.06 1cw6A13 GLY 6 HA3 -0.01 -0.14 0.33 -0.51 4.01 3.68 1cw6A13 VAL 7 H -0.22 -0.19 -0.60 -0.55 8.24 6.68 1cw6A13 VAL 7 HA -0.42 0.38 1.10 -0.75 4.13 4.44 1cw6A13 VAL 7 HB -0.12 -0.18 0.05 -0.04 2.12 1.83 1cw6A13 VAL 7 HG13 -0.17 0.04 -0.18 -0.04 0.97 0.62 1cw6A13 VAL 7 HG23 -0.27 0.01 -0.06 -0.04 0.95 0.59 1cw6A13 HIS 8 H -0.59 0.58 0.28 -0.55 8.41 8.13 1cw6A13 HIS 8 HA -0.03 0.43 1.02 -0.75 4.63 5.30 1cw6A13 HIS 8 HB2 -0.02 0.01 -0.20 -0.04 3.26 3.01 1cw6A13 HIS 8 HB3 -0.08 0.02 -0.33 -0.04 3.20 2.75 1cw6A13 HIS 8 HD2 0.03 0.05 -0.11 -0.04 6.97 6.89 1cw6A13 HIS 8 HE1 -0.02 -0.24 0.03 -0.04 7.75 7.46 1cw6A13 CYS 9 H 0.15 0.43 0.15 -0.55 8.50 8.69 1cw6A13 CYS 9 HA 0.01 0.23 1.15 -0.75 4.58 5.20 1cw6A13 CYS 9 HB2 0.12 0.04 0.15 -0.04 2.97 3.24 1cw6A13 CYS 9 HB3 0.04 -0.00 -0.15 -0.04 2.97 2.82 1cw6A13 THR 10 H 0.03 0.44 0.28 -0.55 8.28 8.47 1cw6A13 THR 10 HA 0.04 0.29 0.76 -0.75 4.39 4.72 1cw6A13 THR 10 HB 0.05 -0.10 0.20 -0.04 4.32 4.43 1cw6A13 THR 10 HG23 0.11 0.06 -0.10 -0.04 1.22 1.25 1cw6A13 LYS 11 H 0.03 0.16 0.16 -0.55 8.42 8.21 1cw6A13 LYS 11 HA 0.02 0.14 0.38 -0.75 4.32 4.10 1cw6A13 LYS 11 HB2 0.01 0.04 0.12 -0.04 1.87 2.01 1cw6A13 LYS 11 HB3 0.02 0.01 0.15 -0.04 1.79 1.92 1cw6A13 LYS 11 HG2 0.02 -0.08 0.05 -0.04 1.46 1.41 1cw6A13 LYS 11 HG3 0.02 0.06 -0.28 -0.04 1.46 1.21 1cw6A13 LYS 11 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1cw6A13 LYS 11 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1cw6A13 LYS 11 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1cw6A13 LYS 11 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1cw6A13 SER 12 H 0.02 -0.06 -0.49 -0.55 8.46 7.38 1cw6A13 SER 12 HA 0.01 0.17 0.68 -0.75 4.49 4.60 1cw6A13 SER 12 HB2 0.02 -0.08 0.02 -0.04 3.95 3.87 1cw6A13 SER 12 HB3 0.01 0.03 -0.12 -0.04 3.93 3.81 1cw6A13 GLY 13 H 0.01 0.11 -0.18 -0.55 8.43 7.82 1cw6A13 GLY 13 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 1cw6A13 GLY 13 HA3 -0.00 0.17 0.76 -0.51 4.01 4.42 1cw6A13 CYS 14 H -0.02 0.17 0.15 -0.55 8.50 8.25 1cw6A13 CYS 14 HA -0.05 0.16 0.89 -0.75 4.58 4.82 1cw6A13 CYS 14 HB2 -0.06 -0.01 0.13 -0.04 2.97 2.99 1cw6A13 CYS 14 HB3 -0.11 0.02 -0.04 -0.04 2.97 2.80 1cw6A13 SER 15 H -0.20 0.68 0.36 -0.55 8.46 8.75 1cw6A13 SER 15 HA -0.14 0.19 0.82 -0.75 4.49 4.62 1cw6A13 SER 15 HB2 -0.22 0.03 0.03 -0.04 3.95 3.75 1cw6A13 SER 15 HB3 -0.12 -0.08 0.14 -0.04 3.93 3.83 1cw6A13 VAL 16 H -0.24 0.25 0.19 -0.55 8.24 7.88 1cw6A13 VAL 16 HA -0.62 0.41 1.12 -0.75 4.13 4.29 1cw6A13 VAL 16 HB -1.51 0.01 0.11 -0.04 2.12 0.68 1cw6A13 VAL 16 HG13 -1.23 0.03 0.06 -0.04 0.97 -0.21 1cw6A13 VAL 16 HG23 -0.56 0.07 -0.18 -0.04 0.95 0.24 1cw6A13 ASN 17 H -0.07 0.55 0.33 -0.55 8.53 8.80 1cw6A13 ASN 17 HA 0.15 0.19 0.54 -0.75 4.76 4.90 1cw6A13 ASN 17 HB2 0.42 0.02 0.19 -0.04 2.88 3.47 1cw6A13 ASN 17 HB3 0.21 -0.20 0.04 -0.04 2.79 2.80 1cw6A13 ASN 17 HD21 0.27 -0.05 -0.00 -0.04 7.03 7.20 1cw6A13 ASN 17 HD22 0.10 0.07 -0.01 -0.04 7.74 7.86 1cw6A13 TRP 18 H -0.30 0.15 -0.19 -0.55 7.97 7.08 1cw6A13 TRP 18 HA 0.08 0.06 0.36 -0.75 4.62 4.37 1cw6A13 TRP 18 HB2 0.05 0.27 -0.02 -0.04 3.23 3.49 1cw6A13 TRP 18 HB3 0.07 0.03 0.04 -0.04 3.23 3.33 1cw6A13 TRP 18 HD1 0.02 0.11 -0.07 -0.04 7.22 7.23 1cw6A13 TRP 18 HE1 -0.01 0.01 0.03 -0.04 10.20 10.19 1cw6A13 TRP 18 HE3 0.08 -0.09 0.02 -0.04 7.59 7.56 1cw6A13 TRP 18 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.42 1cw6A13 TRP 18 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.11 1cw6A13 TRP 18 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1cw6A13 GLY 19 H 0.27 0.90 0.21 -0.55 8.43 9.27 1cw6A13 GLY 19 HA2 0.16 0.10 0.41 -0.51 4.01 4.17 1cw6A13 GLY 19 HA3 0.11 0.15 0.33 -0.51 4.01 4.09 1cw6A13 GLU 20 H 0.17 0.03 -0.61 -0.55 8.60 7.65 1cw6A13 GLU 20 HA 0.10 0.22 0.50 -0.75 4.29 4.36 1cw6A13 GLU 20 HB2 0.24 -0.10 0.07 -0.04 2.09 2.26 1cw6A13 GLU 20 HB3 0.28 -0.03 -0.04 -0.04 1.99 2.16 1cw6A13 GLU 20 HG2 0.07 0.05 -0.03 -0.04 2.34 2.39 1cw6A13 GLU 20 HG3 0.11 0.03 -0.00 -0.04 2.34 2.44 1cw6A13 ALA 21 H 0.11 -0.03 -0.25 -0.55 8.40 7.69 1cw6A13 ALA 21 HA 0.03 0.06 0.32 -0.75 4.34 4.00 1cw6A13 ALA 21 HB3 -0.05 0.05 0.00 -0.04 1.41 1.37 1cw6A13 PHE 22 H 0.30 0.89 -0.12 -0.55 8.34 8.86 1cw6A13 PHE 22 HA 0.09 0.03 0.38 -0.75 4.62 4.36 1cw6A13 PHE 22 HB2 0.15 0.03 0.04 -0.04 3.15 3.33 1cw6A13 PHE 22 HB3 0.08 0.13 0.09 -0.04 3.06 3.32 1cw6A13 PHE 22 HD2 0.06 0.02 -0.19 -0.04 7.28 7.13 1cw6A13 PHE 22 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1cw6A13 PHE 22 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1cw6A13 SER 23 H 0.18 0.23 -0.58 -0.55 8.46 7.74 1cw6A13 SER 23 HA 0.04 0.05 0.42 -0.75 4.49 4.25 1cw6A13 SER 23 HB2 0.08 0.15 0.21 -0.04 3.95 4.36 1cw6A13 SER 23 HB3 -0.06 0.08 0.05 -0.04 3.93 3.95 1cw6A13 ALA 24 H -0.07 0.17 -0.47 -0.55 8.40 7.47 1cw6A13 ALA 24 HA -0.28 0.09 0.57 -0.75 4.34 3.98 1cw6A13 ALA 24 HB3 -0.02 0.02 0.19 -0.04 1.41 1.56 1cw6A13 GLY 25 H -0.09 0.80 0.11 -0.55 8.43 8.70 1cw6A13 GLY 25 HA2 -0.05 0.03 0.44 -0.51 4.01 3.92 1cw6A13 GLY 25 HA3 -0.12 0.07 0.33 -0.51 4.01 3.78 1cw6A13 VAL 26 H -0.21 0.53 -0.29 -0.55 8.24 7.72 1cw6A13 VAL 26 HA -0.10 0.01 0.45 -0.75 4.13 3.73 1cw6A13 VAL 26 HB 0.03 0.09 0.09 -0.04 2.12 2.29 1cw6A13 VAL 26 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.97 1cw6A13 VAL 26 HG23 -0.24 -0.04 0.02 -0.04 0.95 0.65 1cw6A13 HIS 27 H -0.08 0.34 -0.34 -0.55 8.41 7.79 1cw6A13 HIS 27 HA 0.01 0.05 0.38 -0.75 4.63 4.32 1cw6A13 HIS 27 HB2 0.01 0.12 0.20 -0.04 3.26 3.55 1cw6A13 HIS 27 HB3 0.01 -0.03 0.05 -0.04 3.20 3.19 1cw6A13 HIS 27 HD2 0.03 -0.07 0.03 -0.04 6.97 6.92 1cw6A13 HIS 27 HE1 0.05 -0.10 0.05 -0.04 7.75 7.71 1cw6A13 ARG 28 H 0.06 0.39 -0.22 -0.55 8.46 8.14 1cw6A13 ARG 28 HA 0.05 0.08 0.47 -0.75 4.34 4.18 1cw6A13 ARG 28 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 1cw6A13 ARG 28 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 1cw6A13 ARG 28 HG2 0.04 -0.03 0.02 -0.04 1.67 1.67 1cw6A13 ARG 28 HG3 0.05 0.13 0.09 -0.04 1.67 1.90 1cw6A13 ARG 28 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1cw6A13 ARG 28 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1cw6A13 LEU 29 H -0.01 0.76 0.03 -0.55 8.37 8.60 1cw6A13 LEU 29 HA -0.02 -0.02 0.54 -0.75 4.35 4.10 1cw6A13 LEU 29 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 1cw6A13 LEU 29 HB3 -0.06 0.05 0.19 -0.04 1.64 1.78 1cw6A13 LEU 29 HG -0.03 0.04 -0.29 -0.04 1.64 1.32 1cw6A13 LEU 29 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.89 1cw6A13 LEU 29 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 1cw6A13 ALA 30 H 0.02 0.79 -0.00 -0.55 8.40 8.65 1cw6A13 ALA 30 HA 0.01 0.02 0.45 -0.75 4.34 4.06 1cw6A13 ALA 30 HB3 0.04 -0.03 0.10 -0.04 1.41 1.47 1cw6A13 ASN 31 H 0.02 0.12 -0.85 -0.55 8.53 7.27 1cw6A13 ASN 31 HA 0.00 0.08 0.57 -0.75 4.76 4.66 1cw6A13 ASN 31 HB2 0.02 0.27 0.14 -0.04 2.88 3.27 1cw6A13 ASN 31 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 1cw6A13 ASN 31 HD21 0.01 0.01 -0.34 -0.04 7.03 6.67 1cw6A13 ASN 31 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 1cw6A13 GLY 32 H -0.01 0.17 -0.23 -0.55 8.43 7.82 1cw6A13 GLY 32 HA2 -0.02 -0.00 0.26 -0.51 4.01 3.73 1cw6A13 GLY 32 HA3 -0.01 0.18 0.84 -0.51 4.01 4.51 1cw6A13 GLY 33 H -0.01 0.10 0.13 -0.55 8.43 8.10 1cw6A13 GLY 33 HA2 -0.01 -0.08 0.43 -0.51 4.01 3.85 1cw6A13 GLY 33 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 1cw6A13 ASN 34 H 0.02 0.09 0.15 -0.55 8.53 8.24 1cw6A13 ASN 34 HA 0.02 0.22 0.63 -0.75 4.76 4.88 1cw6A13 ASN 34 HB2 0.03 0.00 0.07 -0.04 2.88 2.94 1cw6A13 ASN 34 HB3 0.03 0.03 0.06 -0.04 2.79 2.86 1cw6A13 ASN 34 HD21 0.05 0.01 -0.07 -0.04 7.03 6.97 1cw6A13 ASN 34 HD22 0.05 -0.03 -0.05 -0.04 7.74 7.68 1cw6A13 GLY 35 H 0.04 0.08 0.03 -0.55 8.43 8.03 1cw6A13 GLY 35 HA2 0.06 0.12 0.39 -0.51 4.01 4.08 1cw6A13 GLY 35 HA3 0.07 0.03 0.27 -0.51 4.01 3.87 1cw6A13 PHE 36 H 0.09 0.23 0.02 -0.55 8.34 8.13 1cw6A13 PHE 36 HA -0.55 0.02 0.56 -0.75 4.62 3.90 1cw6A13 PHE 36 HB2 -0.20 0.01 -0.34 -0.04 3.15 2.59 1cw6A13 PHE 36 HB3 -0.17 0.02 0.03 -0.04 3.06 2.89 1cw6A13 PHE 36 HD2 -0.29 0.07 -0.04 -0.04 7.28 6.97 1cw6A13 PHE 36 HE2 -0.24 -0.03 -0.01 -0.04 7.38 7.06 1cw6A13 PHE 36 HZ -0.21 -0.03 -0.01 -0.04 7.32 7.03 1cw6A13 TRP 37 H -1.07 0.09 0.01 -0.55 7.97 6.46 1cw6A13 TRP 37 HA -0.02 0.16 0.36 -0.75 4.62 4.37 1cw6A13 TRP 37 HB2 -0.07 0.04 0.07 -0.04 3.23 3.23 1cw6A13 TRP 37 HB3 -0.09 0.02 0.04 -0.04 3.23 3.16 1cw6A13 TRP 37 HD1 -0.14 0.02 0.02 -0.04 7.22 7.09 1cw6A13 TRP 37 HE1 -0.19 0.01 0.01 -0.04 10.20 9.99 1cw6A13 TRP 37 HE3 -0.12 -0.01 -0.04 -0.04 7.59 7.38 1cw6A13 TRP 37 HZ2 -0.16 0.01 0.01 -0.04 7.44 7.25 1cw6A13 TRP 37 HZ3 -0.09 0.01 -0.04 -0.04 7.13 6.98 1cw6A13 TRP 37 HH2 -0.10 0.00 -0.00 -0.04 7.19 7.05