============================================================================= 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 -2.308 -0.883 6.330 -99.200 -91.000 TYR 3 0.840 -6.591 -5.729 0.517 -99.200 -91.000 HIS 8 0.900 -5.902 1.403 6.291 -99.200 -91.000 TRP 18 1.040 -4.281 8.386 0.583 -99.200 -91.000 TRP6 18 1.020 -3.577 7.677 -1.545 -99.200 -91.000 PHE 22 1.000 5.278 10.021 0.877 -99.200 -91.000 HIS 27 0.900 9.828 3.180 3.850 -99.200 -91.000 PHE 36 1.000 18.416 7.924 -7.121 -99.200 -91.000 TRP 37 1.040 24.184 11.148 -13.105 -99.200 -91.000 TRP6 37 1.020 24.413 12.271 -15.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A14 LYS 1 HA -0.04 -0.06 0.22 -0.75 4.32 3.69 1cw6A14 LYS 1 HB2 -0.23 0.07 -0.05 -0.04 1.87 1.62 1cw6A14 LYS 1 HB3 -0.07 0.03 0.05 -0.04 1.79 1.76 1cw6A14 LYS 1 HG2 0.01 -0.10 0.02 -0.04 1.46 1.35 1cw6A14 LYS 1 HG3 -0.07 -0.06 0.09 -0.04 1.46 1.39 1cw6A14 LYS 1 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1cw6A14 LYS 1 HD3 0.03 0.22 0.09 -0.04 1.68 1.98 1cw6A14 LYS 1 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1cw6A14 LYS 1 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1cw6A14 TYR 2 H 0.05 0.11 0.11 -0.55 8.29 8.01 1cw6A14 TYR 2 HA 0.02 0.14 0.56 -0.75 4.56 4.52 1cw6A14 TYR 2 HB2 -0.10 0.07 0.12 -0.04 3.06 3.11 1cw6A14 TYR 2 HB3 -0.06 -0.07 -0.01 -0.04 2.98 2.80 1cw6A14 TYR 2 HD2 -0.17 0.02 -0.07 -0.04 7.15 6.89 1cw6A14 TYR 2 HE2 -0.49 -0.01 -0.05 -0.04 6.85 6.26 1cw6A14 TYR 3 H -0.13 0.07 0.16 -0.55 8.29 7.84 1cw6A14 TYR 3 HA 0.00 0.28 0.84 -0.75 4.56 4.93 1cw6A14 TYR 3 HB2 -0.13 0.06 0.18 -0.04 3.06 3.12 1cw6A14 TYR 3 HB3 -0.06 0.01 0.20 -0.04 2.98 3.09 1cw6A14 TYR 3 HD2 -0.06 0.11 -0.01 -0.04 7.15 7.15 1cw6A14 TYR 3 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 1cw6A14 GLY 4 H 0.21 0.13 -0.37 -0.55 8.43 7.85 1cw6A14 GLY 4 HA2 0.17 0.00 0.27 -0.51 4.01 3.94 1cw6A14 GLY 4 HA3 0.09 0.15 0.29 -0.51 4.01 4.03 1cw6A14 ASN 5 H 0.06 -0.19 -0.99 -0.55 8.53 6.86 1cw6A14 ASN 5 HA 0.02 0.17 0.63 -0.75 4.76 4.82 1cw6A14 ASN 5 HB2 -0.01 0.13 -0.01 -0.04 2.88 2.95 1cw6A14 ASN 5 HB3 -0.06 -0.04 0.16 -0.04 2.79 2.81 1cw6A14 ASN 5 HD21 0.02 0.07 -0.05 -0.04 7.03 7.04 1cw6A14 ASN 5 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1cw6A14 GLY 6 H 0.14 0.18 -0.16 -0.55 8.43 8.05 1cw6A14 GLY 6 HA2 -0.05 0.01 0.26 -0.51 4.01 3.73 1cw6A14 GLY 6 HA3 -0.07 -0.11 0.33 -0.51 4.01 3.65 1cw6A14 VAL 7 H -0.56 -0.11 -0.24 -0.55 8.24 6.78 1cw6A14 VAL 7 HA -0.42 0.36 1.00 -0.75 4.13 4.32 1cw6A14 VAL 7 HB -0.10 -0.11 0.03 -0.04 2.12 1.90 1cw6A14 VAL 7 HG13 -0.11 0.03 -0.14 -0.04 0.97 0.70 1cw6A14 VAL 7 HG23 -0.30 0.08 -0.11 -0.04 0.95 0.58 1cw6A14 HIS 8 H -0.66 0.48 0.25 -0.55 8.41 7.94 1cw6A14 HIS 8 HA -0.09 0.68 1.11 -0.75 4.63 5.57 1cw6A14 HIS 8 HB2 -0.02 -0.00 -0.11 -0.04 3.26 3.10 1cw6A14 HIS 8 HB3 0.00 0.07 -0.21 -0.04 3.20 3.02 1cw6A14 HIS 8 HD2 0.03 0.07 -0.07 -0.04 6.97 6.96 1cw6A14 HIS 8 HE1 0.03 -0.20 -0.04 -0.04 7.75 7.49 1cw6A14 CYS 9 H 0.08 0.47 0.12 -0.55 8.50 8.63 1cw6A14 CYS 9 HA 0.02 0.27 1.08 -0.75 4.58 5.19 1cw6A14 CYS 9 HB2 0.19 0.01 0.01 -0.04 2.97 3.13 1cw6A14 CYS 9 HB3 0.08 0.01 0.11 -0.04 2.97 3.13 1cw6A14 THR 10 H 0.04 0.22 -0.07 -0.55 8.28 7.92 1cw6A14 THR 10 HA 0.04 0.15 0.75 -0.75 4.39 4.57 1cw6A14 THR 10 HB 0.05 0.01 0.03 -0.04 4.32 4.36 1cw6A14 THR 10 HG23 0.12 0.03 -0.14 -0.04 1.22 1.19 1cw6A14 LYS 11 H 0.02 0.20 0.12 -0.55 8.42 8.20 1cw6A14 LYS 11 HA 0.01 0.03 0.39 -0.75 4.32 4.01 1cw6A14 LYS 11 HB2 0.01 0.07 0.53 -0.04 1.87 2.44 1cw6A14 LYS 11 HB3 0.01 0.01 0.09 -0.04 1.79 1.87 1cw6A14 LYS 11 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.28 1cw6A14 LYS 11 HG3 0.02 0.07 -0.40 -0.04 1.46 1.11 1cw6A14 LYS 11 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1cw6A14 LYS 11 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1cw6A14 LYS 11 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1cw6A14 LYS 11 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1cw6A14 SER 12 H 0.01 0.26 0.14 -0.55 8.46 8.32 1cw6A14 SER 12 HA 0.01 0.15 0.50 -0.75 4.49 4.40 1cw6A14 SER 12 HB2 0.01 -0.06 -0.19 -0.04 3.95 3.66 1cw6A14 SER 12 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1cw6A14 GLY 13 H 0.01 0.29 -0.08 -0.55 8.43 8.10 1cw6A14 GLY 13 HA2 -0.00 0.11 0.55 -0.51 4.01 4.16 1cw6A14 GLY 13 HA3 -0.00 0.06 0.28 -0.51 4.01 3.83 1cw6A14 CYS 14 H -0.02 0.15 0.15 -0.55 8.50 8.23 1cw6A14 CYS 14 HA -0.03 0.18 0.93 -0.75 4.58 4.90 1cw6A14 CYS 14 HB2 -0.06 -0.02 0.08 -0.04 2.97 2.93 1cw6A14 CYS 14 HB3 -0.10 0.04 -0.09 -0.04 2.97 2.77 1cw6A14 SER 15 H -0.17 0.87 0.42 -0.55 8.46 9.03 1cw6A14 SER 15 HA -0.14 0.19 0.89 -0.75 4.49 4.68 1cw6A14 SER 15 HB2 -0.18 -0.07 0.08 -0.04 3.95 3.74 1cw6A14 SER 15 HB3 -0.08 0.07 -0.06 -0.04 3.93 3.82 1cw6A14 VAL 16 H -0.25 0.25 0.17 -0.55 8.24 7.86 1cw6A14 VAL 16 HA -0.63 0.18 1.03 -0.75 4.13 3.96 1cw6A14 VAL 16 HB -1.38 -0.00 0.17 -0.04 2.12 0.87 1cw6A14 VAL 16 HG13 -1.57 -0.03 0.16 -0.04 0.97 -0.52 1cw6A14 VAL 16 HG23 -0.59 0.05 -0.06 -0.04 0.95 0.31 1cw6A14 ASN 17 H -0.19 0.18 0.08 -0.55 8.53 8.06 1cw6A14 ASN 17 HA 0.11 0.19 0.46 -0.75 4.76 4.77 1cw6A14 ASN 17 HB2 0.36 -0.04 0.13 -0.04 2.88 3.28 1cw6A14 ASN 17 HB3 0.20 -0.16 0.01 -0.04 2.79 2.80 1cw6A14 ASN 17 HD21 0.27 -0.06 -0.00 -0.04 7.03 7.20 1cw6A14 ASN 17 HD22 0.14 0.09 -0.01 -0.04 7.74 7.92 1cw6A14 TRP 18 H -0.31 0.15 -0.27 -0.55 7.97 7.00 1cw6A14 TRP 18 HA 0.05 0.08 0.38 -0.75 4.62 4.38 1cw6A14 TRP 18 HB2 0.01 0.25 -0.01 -0.04 3.23 3.44 1cw6A14 TRP 18 HB3 -0.00 0.02 0.06 -0.04 3.23 3.26 1cw6A14 TRP 18 HD1 -0.02 0.10 -0.03 -0.04 7.22 7.23 1cw6A14 TRP 18 HE1 -0.04 -0.00 0.06 -0.04 10.20 10.18 1cw6A14 TRP 18 HE3 0.03 -0.10 0.03 -0.04 7.59 7.51 1cw6A14 TRP 18 HZ2 -0.03 0.03 0.02 -0.04 7.44 7.41 1cw6A14 TRP 18 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.11 1cw6A14 TRP 18 HH2 -0.02 0.03 0.00 -0.04 7.19 7.17 1cw6A14 GLY 19 H 0.28 0.89 0.26 -0.55 8.43 9.31 1cw6A14 GLY 19 HA2 0.31 0.10 0.37 -0.51 4.01 4.28 1cw6A14 GLY 19 HA3 0.19 0.14 0.32 -0.51 4.01 4.16 1cw6A14 GLU 20 H 0.18 0.02 -0.65 -0.55 8.60 7.61 1cw6A14 GLU 20 HA 0.09 0.22 0.46 -0.75 4.29 4.30 1cw6A14 GLU 20 HB2 0.24 -0.09 0.03 -0.04 2.09 2.23 1cw6A14 GLU 20 HB3 0.30 -0.05 -0.06 -0.04 1.99 2.13 1cw6A14 GLU 20 HG2 0.07 0.07 -0.03 -0.04 2.34 2.41 1cw6A14 GLU 20 HG3 0.12 0.02 -0.01 -0.04 2.34 2.43 1cw6A14 ALA 21 H 0.10 -0.03 -0.20 -0.55 8.40 7.72 1cw6A14 ALA 21 HA 0.03 0.05 0.32 -0.75 4.34 3.99 1cw6A14 ALA 21 HB3 -0.06 0.06 0.06 -0.04 1.41 1.43 1cw6A14 PHE 22 H 0.32 1.21 0.01 -0.55 8.34 9.32 1cw6A14 PHE 22 HA 0.10 0.03 0.37 -0.75 4.62 4.37 1cw6A14 PHE 22 HB2 0.18 -0.02 0.00 -0.04 3.15 3.27 1cw6A14 PHE 22 HB3 0.11 0.03 0.09 -0.04 3.06 3.24 1cw6A14 PHE 22 HD2 0.07 0.01 -0.01 -0.04 7.28 7.30 1cw6A14 PHE 22 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 1cw6A14 PHE 22 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 1cw6A14 SER 23 H 0.08 0.28 -0.54 -0.55 8.46 7.74 1cw6A14 SER 23 HA -0.33 0.04 0.46 -0.75 4.49 3.92 1cw6A14 SER 23 HB2 -0.10 0.08 0.15 -0.04 3.95 4.04 1cw6A14 SER 23 HB3 -0.25 -0.04 0.07 -0.04 3.93 3.67 1cw6A14 ALA 24 H -0.10 0.17 -0.53 -0.55 8.40 7.39 1cw6A14 ALA 24 HA -0.23 0.07 0.53 -0.75 4.34 3.96 1cw6A14 ALA 24 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1cw6A14 GLY 25 H -0.03 0.89 0.14 -0.55 8.43 8.89 1cw6A14 GLY 25 HA2 0.01 0.06 0.41 -0.51 4.01 3.97 1cw6A14 GLY 25 HA3 0.02 0.05 0.31 -0.51 4.01 3.89 1cw6A14 VAL 26 H -0.18 0.53 -0.23 -0.55 8.24 7.82 1cw6A14 VAL 26 HA -0.06 0.02 0.44 -0.75 4.13 3.78 1cw6A14 VAL 26 HB -0.22 0.07 0.12 -0.04 2.12 2.04 1cw6A14 VAL 26 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.76 1cw6A14 VAL 26 HG23 -0.71 0.06 0.06 -0.04 0.95 0.33 1cw6A14 HIS 27 H 0.04 0.38 -0.32 -0.55 8.41 7.97 1cw6A14 HIS 27 HA -0.03 -0.08 0.42 -0.75 4.63 4.19 1cw6A14 HIS 27 HB2 -0.02 0.13 0.20 -0.04 3.26 3.53 1cw6A14 HIS 27 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.16 1cw6A14 HIS 27 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.89 1cw6A14 HIS 27 HE1 -0.06 -0.09 0.06 -0.04 7.75 7.61 1cw6A14 ARG 28 H 0.06 0.40 -0.27 -0.55 8.46 8.10 1cw6A14 ARG 28 HA 0.05 0.05 0.43 -0.75 4.34 4.12 1cw6A14 ARG 28 HB2 0.03 -0.05 0.07 -0.04 1.90 1.92 1cw6A14 ARG 28 HB3 0.03 0.05 0.16 -0.04 1.80 1.99 1cw6A14 ARG 28 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.52 1cw6A14 ARG 28 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 1cw6A14 ARG 28 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 1cw6A14 ARG 28 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1cw6A14 LEU 29 H 0.03 0.71 0.00 -0.55 8.37 8.56 1cw6A14 LEU 29 HA 0.03 0.04 0.48 -0.75 4.35 4.14 1cw6A14 LEU 29 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 1cw6A14 LEU 29 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 1cw6A14 LEU 29 HG -0.01 -0.03 0.14 -0.04 1.64 1.70 1cw6A14 LEU 29 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.59 1cw6A14 LEU 29 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.64 1cw6A14 ALA 30 H 0.02 0.67 -0.02 -0.55 8.40 8.52 1cw6A14 ALA 30 HA 0.02 0.03 0.52 -0.75 4.34 4.15 1cw6A14 ALA 30 HB3 -0.01 -0.05 0.10 -0.04 1.41 1.40 1cw6A14 ASN 31 H 0.01 0.11 0.09 -0.55 8.53 8.20 1cw6A14 ASN 31 HA -0.01 -0.10 0.39 -0.75 4.76 4.28 1cw6A14 ASN 31 HB2 0.03 0.23 0.15 -0.04 2.88 3.25 1cw6A14 ASN 31 HB3 0.04 0.14 -0.26 -0.04 2.79 2.66 1cw6A14 ASN 31 HD21 0.03 0.08 0.04 -0.04 7.03 7.14 1cw6A14 ASN 31 HD22 0.02 -0.09 0.04 -0.04 7.74 7.67 1cw6A14 GLY 32 H 0.01 0.05 -0.16 -0.55 8.43 7.78 1cw6A14 GLY 32 HA2 0.03 0.01 0.29 -0.51 4.01 3.82 1cw6A14 GLY 32 HA3 0.07 0.22 0.69 -0.51 4.01 4.47 1cw6A14 GLY 33 H 0.18 0.29 -0.11 -0.55 8.43 8.25 1cw6A14 GLY 33 HA2 0.16 0.02 0.25 -0.51 4.01 3.94 1cw6A14 GLY 33 HA3 0.06 0.05 0.40 -0.51 4.01 4.01 1cw6A14 ASN 34 H 0.18 0.18 -0.17 -0.55 8.53 8.17 1cw6A14 ASN 34 HA 0.08 0.06 0.63 -0.75 4.76 4.78 1cw6A14 ASN 34 HB2 0.04 -0.01 -0.07 -0.04 2.88 2.79 1cw6A14 ASN 34 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 1cw6A14 ASN 34 HD21 0.04 -0.10 0.12 -0.04 7.03 7.04 1cw6A14 ASN 34 HD22 0.03 -0.03 0.05 -0.04 7.74 7.74 1cw6A14 GLY 35 H 0.13 0.11 -0.05 -0.55 8.43 8.06 1cw6A14 GLY 35 HA2 0.08 -0.07 0.40 -0.51 4.01 3.91 1cw6A14 GLY 35 HA3 0.00 0.22 0.69 -0.51 4.01 4.42 1cw6A14 PHE 36 H 0.20 0.08 0.09 -0.55 8.34 8.16 1cw6A14 PHE 36 HA 0.13 0.18 0.45 -0.75 4.62 4.63 1cw6A14 PHE 36 HB2 0.07 -0.09 -0.22 -0.04 3.15 2.87 1cw6A14 PHE 36 HB3 0.08 -0.00 0.17 -0.04 3.06 3.27 1cw6A14 PHE 36 HD2 0.03 -0.12 -0.13 -0.04 7.28 7.02 1cw6A14 PHE 36 HE2 0.01 -0.07 0.01 -0.04 7.38 7.30 1cw6A14 PHE 36 HZ 0.01 0.13 0.05 -0.04 7.32 7.47 1cw6A14 TRP 37 H 0.29 0.08 0.04 -0.55 7.97 7.83 1cw6A14 TRP 37 HA 0.03 0.05 0.20 -0.75 4.62 4.15 1cw6A14 TRP 37 HB2 0.08 0.17 -0.43 -0.04 3.23 3.01 1cw6A14 TRP 37 HB3 0.05 0.02 0.13 -0.04 3.23 3.39 1cw6A14 TRP 37 HD1 -0.01 -0.05 -0.07 -0.04 7.22 7.04 1cw6A14 TRP 37 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 1cw6A14 TRP 37 HE3 0.02 0.01 0.02 -0.04 7.59 7.61 1cw6A14 TRP 37 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1cw6A14 TRP 37 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.11 1cw6A14 TRP 37 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15