============================================================================= 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 -1.663 -1.500 5.341 -99.200 -91.000 TYR 3 0.840 -6.645 -5.903 -0.158 -99.200 -91.000 HIS 8 0.900 -5.270 0.998 5.817 -99.200 -91.000 TRP 18 1.040 -4.648 8.203 -0.004 -99.200 -91.000 TRP6 18 1.020 -3.744 7.396 -2.014 -99.200 -91.000 PHE 22 1.000 5.249 9.991 1.269 -99.200 -91.000 HIS 27 0.900 9.080 1.669 3.935 -99.200 -91.000 PHE 36 1.000 20.996 8.485 -8.198 -99.200 -91.000 TRP 37 1.040 27.417 3.733 -14.495 -99.200 -91.000 TRP6 37 1.020 25.690 2.167 -14.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A8 LYS 1 HA -0.02 -0.04 0.22 -0.75 4.32 3.73 1cw6A8 LYS 1 HB2 -0.06 0.04 0.04 -0.04 1.87 1.85 1cw6A8 LYS 1 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1cw6A8 LYS 1 HG2 -0.20 -0.04 -0.06 -0.04 1.46 1.12 1cw6A8 LYS 1 HG3 -0.42 0.11 -0.43 -0.04 1.46 0.67 1cw6A8 LYS 1 HD2 -0.43 0.03 -0.08 -0.04 1.69 1.17 1cw6A8 LYS 1 HD3 -0.14 -0.00 -0.02 -0.04 1.68 1.48 1cw6A8 LYS 1 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1cw6A8 LYS 1 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 1cw6A8 TYR 2 H 0.07 0.11 0.11 -0.55 8.29 8.02 1cw6A8 TYR 2 HA 0.05 0.13 0.47 -0.75 4.56 4.46 1cw6A8 TYR 2 HB2 -0.11 0.06 0.12 -0.04 3.06 3.08 1cw6A8 TYR 2 HB3 -0.07 -0.02 0.03 -0.04 2.98 2.88 1cw6A8 TYR 2 HD2 -0.25 -0.01 -0.08 -0.04 7.15 6.77 1cw6A8 TYR 2 HE2 -0.27 0.00 -0.10 -0.04 6.85 6.44 1cw6A8 TYR 3 H -0.17 0.30 0.22 -0.55 8.29 8.09 1cw6A8 TYR 3 HA 0.00 0.25 0.81 -0.75 4.56 4.87 1cw6A8 TYR 3 HB2 -0.14 0.04 0.21 -0.04 3.06 3.13 1cw6A8 TYR 3 HB3 -0.07 -0.01 0.22 -0.04 2.98 3.09 1cw6A8 TYR 3 HD2 -0.05 0.11 -0.03 -0.04 7.15 7.14 1cw6A8 TYR 3 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1cw6A8 GLY 4 H 0.27 0.18 -0.47 -0.55 8.43 7.86 1cw6A8 GLY 4 HA2 0.27 0.00 0.27 -0.51 4.01 4.05 1cw6A8 GLY 4 HA3 0.12 0.13 0.29 -0.51 4.01 4.04 1cw6A8 ASN 5 H -0.04 -0.18 -0.89 -0.55 8.53 6.86 1cw6A8 ASN 5 HA 0.02 0.18 0.64 -0.75 4.76 4.85 1cw6A8 ASN 5 HB2 -0.02 0.19 0.01 -0.04 2.88 3.02 1cw6A8 ASN 5 HB3 -0.08 -0.05 0.20 -0.04 2.79 2.82 1cw6A8 ASN 5 HD21 0.04 0.14 -0.23 -0.04 7.03 6.95 1cw6A8 ASN 5 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1cw6A8 GLY 6 H 0.09 0.20 -0.12 -0.55 8.43 8.06 1cw6A8 GLY 6 HA2 0.02 0.03 0.19 -0.51 4.01 3.74 1cw6A8 GLY 6 HA3 -0.07 -0.07 0.30 -0.51 4.01 3.66 1cw6A8 VAL 7 H -0.52 -0.17 -0.59 -0.55 8.24 6.40 1cw6A8 VAL 7 HA -0.39 0.35 1.17 -0.75 4.13 4.50 1cw6A8 VAL 7 HB -0.11 -0.11 0.10 -0.04 2.12 1.95 1cw6A8 VAL 7 HG13 -0.13 0.05 -0.13 -0.04 0.97 0.72 1cw6A8 VAL 7 HG23 -0.30 0.02 -0.11 -0.04 0.95 0.53 1cw6A8 HIS 8 H -0.50 0.46 0.28 -0.55 8.41 8.11 1cw6A8 HIS 8 HA -0.05 0.64 0.90 -0.75 4.63 5.37 1cw6A8 HIS 8 HB2 -0.00 -0.01 -0.11 -0.04 3.26 3.10 1cw6A8 HIS 8 HB3 0.06 0.04 -0.18 -0.04 3.20 3.08 1cw6A8 HIS 8 HD2 0.04 0.07 -0.09 -0.04 6.97 6.95 1cw6A8 HIS 8 HE1 0.07 -0.15 -0.08 -0.04 7.75 7.55 1cw6A8 CYS 9 H 0.12 0.44 0.12 -0.55 8.50 8.63 1cw6A8 CYS 9 HA 0.04 0.25 1.11 -0.75 4.58 5.23 1cw6A8 CYS 9 HB2 0.22 0.03 0.01 -0.04 2.97 3.19 1cw6A8 CYS 9 HB3 0.09 -0.02 0.17 -0.04 2.97 3.17 1cw6A8 THR 10 H 0.05 0.14 -0.17 -0.55 8.28 7.76 1cw6A8 THR 10 HA 0.04 0.16 0.84 -0.75 4.39 4.68 1cw6A8 THR 10 HB 0.06 0.08 -0.05 -0.04 4.32 4.37 1cw6A8 THR 10 HG23 0.13 -0.02 -0.13 -0.04 1.22 1.15 1cw6A8 LYS 11 H 0.03 0.10 0.08 -0.55 8.42 8.07 1cw6A8 LYS 11 HA 0.02 -0.03 0.38 -0.75 4.32 3.93 1cw6A8 LYS 11 HB2 0.03 -0.05 -0.06 -0.04 1.87 1.75 1cw6A8 LYS 11 HB3 0.02 0.06 0.07 -0.04 1.79 1.91 1cw6A8 LYS 11 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 1cw6A8 LYS 11 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1cw6A8 LYS 11 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1cw6A8 LYS 11 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1cw6A8 LYS 11 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1cw6A8 LYS 11 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 1cw6A8 SER 12 H 0.01 0.08 -0.02 -0.55 8.46 7.98 1cw6A8 SER 12 HA 0.01 -0.02 0.35 -0.75 4.49 4.08 1cw6A8 SER 12 HB2 0.01 0.06 -0.35 -0.04 3.95 3.63 1cw6A8 SER 12 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1cw6A8 GLY 13 H 0.01 0.77 -0.74 -0.55 8.43 7.92 1cw6A8 GLY 13 HA2 0.01 0.01 0.09 -0.51 4.01 3.62 1cw6A8 GLY 13 HA3 0.00 0.01 0.44 -0.51 4.01 3.95 1cw6A8 CYS 14 H -0.01 0.11 0.12 -0.55 8.50 8.17 1cw6A8 CYS 14 HA -0.01 0.24 1.03 -0.75 4.58 5.09 1cw6A8 CYS 14 HB2 -0.05 -0.05 0.14 -0.04 2.97 2.97 1cw6A8 CYS 14 HB3 -0.10 0.02 -0.06 -0.04 2.97 2.79 1cw6A8 SER 15 H -0.11 1.16 0.56 -0.55 8.46 9.51 1cw6A8 SER 15 HA -0.14 0.14 0.78 -0.75 4.49 4.52 1cw6A8 SER 15 HB2 -0.11 -0.09 0.12 -0.04 3.95 3.84 1cw6A8 SER 15 HB3 -0.07 0.13 -0.19 -0.04 3.93 3.76 1cw6A8 VAL 16 H -0.27 0.24 0.19 -0.55 8.24 7.86 1cw6A8 VAL 16 HA -0.66 0.31 1.24 -0.75 4.13 4.26 1cw6A8 VAL 16 HB -1.41 0.00 0.18 -0.04 2.12 0.86 1cw6A8 VAL 16 HG13 -1.45 0.03 0.13 -0.04 0.97 -0.36 1cw6A8 VAL 16 HG23 -0.59 0.05 -0.11 -0.04 0.95 0.25 1cw6A8 ASN 17 H -0.48 0.31 0.22 -0.55 8.53 8.03 1cw6A8 ASN 17 HA -0.00 0.21 0.53 -0.75 4.76 4.75 1cw6A8 ASN 17 HB2 0.27 0.02 0.14 -0.04 2.88 3.28 1cw6A8 ASN 17 HB3 0.17 -0.20 0.04 -0.04 2.79 2.77 1cw6A8 ASN 17 HD21 0.16 0.06 -0.01 -0.04 7.03 7.20 1cw6A8 ASN 17 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.63 1cw6A8 TRP 18 H -0.39 0.18 -0.31 -0.55 7.97 6.91 1cw6A8 TRP 18 HA 0.05 0.08 0.38 -0.75 4.62 4.37 1cw6A8 TRP 18 HB2 0.02 0.20 -0.09 -0.04 3.23 3.32 1cw6A8 TRP 18 HB3 0.05 0.03 0.05 -0.04 3.23 3.31 1cw6A8 TRP 18 HD1 -0.01 0.08 -0.04 -0.04 7.22 7.20 1cw6A8 TRP 18 HE1 -0.02 0.01 0.05 -0.04 10.20 10.20 1cw6A8 TRP 18 HE3 0.05 -0.10 0.02 -0.04 7.59 7.53 1cw6A8 TRP 18 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.42 1cw6A8 TRP 18 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1cw6A8 TRP 18 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.16 1cw6A8 GLY 19 H 0.26 0.97 0.45 -0.55 8.43 9.56 1cw6A8 GLY 19 HA2 0.16 0.09 0.40 -0.51 4.01 4.14 1cw6A8 GLY 19 HA3 0.11 0.14 0.35 -0.51 4.01 4.10 1cw6A8 GLU 20 H 0.18 0.05 -0.72 -0.55 8.60 7.56 1cw6A8 GLU 20 HA 0.14 0.20 0.46 -0.75 4.29 4.33 1cw6A8 GLU 20 HB2 0.27 -0.11 0.03 -0.04 2.09 2.25 1cw6A8 GLU 20 HB3 0.41 -0.03 -0.06 -0.04 1.99 2.27 1cw6A8 GLU 20 HG2 0.13 0.05 -0.04 -0.04 2.34 2.44 1cw6A8 GLU 20 HG3 0.23 0.03 -0.01 -0.04 2.34 2.55 1cw6A8 ALA 21 H 0.13 0.02 -0.25 -0.55 8.40 7.75 1cw6A8 ALA 21 HA 0.06 0.02 0.31 -0.75 4.34 3.98 1cw6A8 ALA 21 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 1cw6A8 PHE 22 H 0.32 0.92 -0.11 -0.55 8.34 8.92 1cw6A8 PHE 22 HA 0.09 0.04 0.35 -0.75 4.62 4.35 1cw6A8 PHE 22 HB2 0.14 0.01 0.01 -0.04 3.15 3.27 1cw6A8 PHE 22 HB3 0.09 0.16 0.09 -0.04 3.06 3.36 1cw6A8 PHE 22 HD2 0.06 0.01 -0.21 -0.04 7.28 7.10 1cw6A8 PHE 22 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 1cw6A8 PHE 22 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 1cw6A8 SER 23 H 0.21 0.26 -0.58 -0.55 8.46 7.80 1cw6A8 SER 23 HA 0.11 0.06 0.41 -0.75 4.49 4.32 1cw6A8 SER 23 HB2 0.12 0.10 0.16 -0.04 3.95 4.29 1cw6A8 SER 23 HB3 -0.01 0.11 0.06 -0.04 3.93 4.05 1cw6A8 ALA 24 H -0.04 0.18 -0.45 -0.55 8.40 7.53 1cw6A8 ALA 24 HA -0.33 0.07 0.50 -0.75 4.34 3.83 1cw6A8 ALA 24 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1cw6A8 GLY 25 H -0.08 0.77 0.05 -0.55 8.43 8.63 1cw6A8 GLY 25 HA2 -0.05 0.04 0.44 -0.51 4.01 3.93 1cw6A8 GLY 25 HA3 -0.11 0.06 0.30 -0.51 4.01 3.75 1cw6A8 VAL 26 H -0.18 0.48 -0.34 -0.55 8.24 7.65 1cw6A8 VAL 26 HA -0.09 0.03 0.44 -0.75 4.13 3.76 1cw6A8 VAL 26 HB 0.09 0.09 0.10 -0.04 2.12 2.36 1cw6A8 VAL 26 HG13 0.13 -0.01 -0.06 -0.04 0.97 0.99 1cw6A8 VAL 26 HG23 -0.19 -0.04 0.00 -0.04 0.95 0.68 1cw6A8 HIS 27 H -0.01 0.35 -0.32 -0.55 8.41 7.88 1cw6A8 HIS 27 HA 0.02 0.05 0.40 -0.75 4.63 4.34 1cw6A8 HIS 27 HB2 0.02 0.14 0.20 -0.04 3.26 3.58 1cw6A8 HIS 27 HB3 0.02 -0.04 0.05 -0.04 3.20 3.19 1cw6A8 HIS 27 HD2 0.02 -0.05 0.02 -0.04 6.97 6.92 1cw6A8 HIS 27 HE1 0.06 -0.10 0.03 -0.04 7.75 7.70 1cw6A8 ARG 28 H 0.07 0.39 -0.16 -0.55 8.46 8.21 1cw6A8 ARG 28 HA 0.05 0.05 0.42 -0.75 4.34 4.11 1cw6A8 ARG 28 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1cw6A8 ARG 28 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.73 1cw6A8 ARG 28 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1cw6A8 ARG 28 HG3 0.03 0.03 0.04 -0.04 1.67 1.72 1cw6A8 ARG 28 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 1cw6A8 ARG 28 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1cw6A8 LEU 29 H 0.01 0.59 -0.15 -0.55 8.37 8.28 1cw6A8 LEU 29 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1cw6A8 LEU 29 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.60 1cw6A8 LEU 29 HB3 -0.04 0.01 0.16 -0.04 1.64 1.74 1cw6A8 LEU 29 HG 0.01 0.05 -0.31 -0.04 1.64 1.35 1cw6A8 LEU 29 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1cw6A8 LEU 29 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1cw6A8 ALA 30 H 0.04 0.75 -0.05 -0.55 8.40 8.60 1cw6A8 ALA 30 HA 0.05 0.04 0.45 -0.75 4.34 4.13 1cw6A8 ALA 30 HB3 0.06 -0.04 0.08 -0.04 1.41 1.47 1cw6A8 ASN 31 H 0.05 0.36 -0.32 -0.55 8.53 8.07 1cw6A8 ASN 31 HA 0.03 0.06 0.60 -0.75 4.76 4.70 1cw6A8 ASN 31 HB2 0.03 0.15 0.17 -0.04 2.88 3.18 1cw6A8 ASN 31 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 1cw6A8 ASN 31 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1cw6A8 ASN 31 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 1cw6A8 GLY 32 H 0.03 0.20 -0.56 -0.55 8.43 7.56 1cw6A8 GLY 32 HA2 0.02 0.10 0.57 -0.51 4.01 4.19 1cw6A8 GLY 32 HA3 0.01 -0.10 0.33 -0.51 4.01 3.74 1cw6A8 GLY 33 H 0.00 0.11 0.09 -0.55 8.43 8.09 1cw6A8 GLY 33 HA2 -0.01 -0.05 0.42 -0.51 4.01 3.87 1cw6A8 GLY 33 HA3 -0.01 0.16 0.52 -0.51 4.01 4.17 1cw6A8 ASN 34 H -0.04 0.89 0.14 -0.55 8.53 8.97 1cw6A8 ASN 34 HA -0.12 0.00 0.65 -0.75 4.76 4.54 1cw6A8 ASN 34 HB2 -0.09 -0.03 0.05 -0.04 2.88 2.77 1cw6A8 ASN 34 HB3 -0.29 0.05 0.13 -0.04 2.79 2.64 1cw6A8 ASN 34 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.90 1cw6A8 ASN 34 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.60 1cw6A8 GLY 35 H -0.10 0.03 -0.07 -0.55 8.43 7.75 1cw6A8 GLY 35 HA2 -0.01 0.15 0.34 -0.51 4.01 3.98 1cw6A8 GLY 35 HA3 -0.02 -0.04 0.36 -0.51 4.01 3.80 1cw6A8 PHE 36 H 0.15 0.24 0.18 -0.55 8.34 8.35 1cw6A8 PHE 36 HA 0.17 0.10 0.51 -0.75 4.62 4.64 1cw6A8 PHE 36 HB2 0.07 -0.01 -0.06 -0.04 3.15 3.11 1cw6A8 PHE 36 HB3 0.10 -0.08 0.04 -0.04 3.06 3.09 1cw6A8 PHE 36 HD2 0.06 -0.13 -0.09 -0.04 7.28 7.08 1cw6A8 PHE 36 HE2 0.03 -0.05 0.04 -0.04 7.38 7.36 1cw6A8 PHE 36 HZ 0.03 -0.07 0.05 -0.04 7.32 7.28 1cw6A8 TRP 37 H 0.50 0.18 0.04 -0.55 7.97 8.15 1cw6A8 TRP 37 HA 0.05 0.15 0.37 -0.75 4.62 4.44 1cw6A8 TRP 37 HB2 0.06 -0.00 0.09 -0.04 3.23 3.34 1cw6A8 TRP 37 HB3 0.05 0.02 0.08 -0.04 3.23 3.34 1cw6A8 TRP 37 HD1 0.02 -0.00 0.02 -0.04 7.22 7.22 1cw6A8 TRP 37 HE1 0.01 -0.00 0.01 -0.04 10.20 10.17 1cw6A8 TRP 37 HE3 0.01 -0.06 -0.22 -0.04 7.59 7.27 1cw6A8 TRP 37 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 1cw6A8 TRP 37 HZ3 -0.01 0.00 -0.07 -0.04 7.13 7.01 1cw6A8 TRP 37 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.13