============================================================================= 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 -2.714 -0.045 7.013 -99.200 -91.000 TYR 3 0.840 -5.705 -5.554 0.992 -99.200 -91.000 HIS 8 0.900 -6.545 1.769 6.364 -99.200 -91.000 TRP 18 1.040 -3.878 8.830 0.240 -99.200 -91.000 TRP6 18 1.020 -3.098 7.727 -1.684 -99.200 -91.000 PHE 22 1.000 5.451 10.105 0.601 -99.200 -91.000 HIS 27 0.900 9.694 2.329 3.542 -99.200 -91.000 PHE 36 1.000 28.275 0.065 2.860 -99.200 -91.000 TRP 37 1.040 22.709 -6.832 4.358 -99.200 -91.000 TRP6 37 1.020 21.650 -7.383 2.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A5 LYS 1 HA -0.03 -0.03 0.22 -0.75 4.32 3.72 1cw6A5 LYS 1 HB2 -0.06 0.04 0.06 -0.04 1.87 1.87 1cw6A5 LYS 1 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.86 1cw6A5 LYS 1 HG2 -0.31 -0.08 -0.04 -0.04 1.46 0.99 1cw6A5 LYS 1 HG3 -0.40 0.11 -0.28 -0.04 1.46 0.84 1cw6A5 LYS 1 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 1cw6A5 LYS 1 HD3 -0.35 0.01 -0.06 -0.04 1.68 1.24 1cw6A5 LYS 1 HE2 -0.20 0.02 -0.03 -0.04 2.99 2.74 1cw6A5 LYS 1 HE3 -0.12 -0.02 -0.00 -0.04 2.99 2.81 1cw6A5 TYR 2 H 0.08 0.11 0.11 -0.55 8.29 8.04 1cw6A5 TYR 2 HA 0.05 0.10 0.50 -0.75 4.56 4.46 1cw6A5 TYR 2 HB2 -0.09 0.07 0.12 -0.04 3.06 3.12 1cw6A5 TYR 2 HB3 -0.05 -0.05 0.02 -0.04 2.98 2.85 1cw6A5 TYR 2 HD2 -0.20 0.02 -0.07 -0.04 7.15 6.87 1cw6A5 TYR 2 HE2 -0.49 0.01 -0.07 -0.04 6.85 6.26 1cw6A5 TYR 3 H -0.18 0.15 0.19 -0.55 8.29 7.90 1cw6A5 TYR 3 HA -0.00 0.26 0.79 -0.75 4.56 4.86 1cw6A5 TYR 3 HB2 -0.15 0.11 0.21 -0.04 3.06 3.19 1cw6A5 TYR 3 HB3 -0.07 -0.01 0.19 -0.04 2.98 3.05 1cw6A5 TYR 3 HD2 -0.06 0.11 -0.02 -0.04 7.15 7.14 1cw6A5 TYR 3 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 1cw6A5 GLY 4 H 0.20 0.14 -0.45 -0.55 8.43 7.78 1cw6A5 GLY 4 HA2 0.21 -0.01 0.26 -0.51 4.01 3.97 1cw6A5 GLY 4 HA3 0.11 0.14 0.28 -0.51 4.01 4.02 1cw6A5 ASN 5 H 0.02 -0.21 -0.90 -0.55 8.53 6.90 1cw6A5 ASN 5 HA 0.02 0.17 0.62 -0.75 4.76 4.82 1cw6A5 ASN 5 HB2 0.01 0.25 -0.05 -0.04 2.88 3.05 1cw6A5 ASN 5 HB3 -0.06 -0.05 0.15 -0.04 2.79 2.78 1cw6A5 ASN 5 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 1cw6A5 ASN 5 HD22 0.04 0.42 -0.26 -0.04 7.74 7.90 1cw6A5 GLY 6 H 0.08 0.12 -0.15 -0.55 8.43 7.93 1cw6A5 GLY 6 HA2 -0.04 0.02 0.24 -0.51 4.01 3.71 1cw6A5 GLY 6 HA3 -0.06 -0.06 0.32 -0.51 4.01 3.69 1cw6A5 VAL 7 H -0.60 -0.11 -0.15 -0.55 8.24 6.83 1cw6A5 VAL 7 HA -0.38 0.40 0.93 -0.75 4.13 4.33 1cw6A5 VAL 7 HB -0.13 -0.09 -0.05 -0.04 2.12 1.81 1cw6A5 VAL 7 HG13 -0.13 0.03 -0.15 -0.04 0.97 0.68 1cw6A5 VAL 7 HG23 -0.31 0.09 -0.03 -0.04 0.95 0.66 1cw6A5 HIS 8 H -0.62 0.48 0.23 -0.55 8.41 7.95 1cw6A5 HIS 8 HA -0.05 0.82 1.07 -0.75 4.63 5.72 1cw6A5 HIS 8 HB2 0.02 0.03 -0.18 -0.04 3.26 3.09 1cw6A5 HIS 8 HB3 0.06 -0.00 -0.36 -0.04 3.20 2.86 1cw6A5 HIS 8 HD2 0.05 0.07 -0.12 -0.04 6.97 6.93 1cw6A5 HIS 8 HE1 0.06 -0.16 -0.17 -0.04 7.75 7.43 1cw6A5 CYS 9 H 0.10 0.44 0.10 -0.55 8.50 8.59 1cw6A5 CYS 9 HA 0.00 0.31 1.13 -0.75 4.58 5.28 1cw6A5 CYS 9 HB2 0.08 0.03 0.09 -0.04 2.97 3.13 1cw6A5 CYS 9 HB3 0.04 -0.05 -0.29 -0.04 2.97 2.62 1cw6A5 THR 10 H 0.03 0.25 0.07 -0.55 8.28 8.08 1cw6A5 THR 10 HA 0.04 0.16 0.83 -0.75 4.39 4.66 1cw6A5 THR 10 HB 0.04 0.02 0.04 -0.04 4.32 4.38 1cw6A5 THR 10 HG23 0.11 0.02 -0.09 -0.04 1.22 1.23 1cw6A5 LYS 11 H 0.02 0.24 0.13 -0.55 8.42 8.26 1cw6A5 LYS 11 HA 0.01 0.04 0.39 -0.75 4.32 4.01 1cw6A5 LYS 11 HB2 0.01 0.16 0.56 -0.04 1.87 2.56 1cw6A5 LYS 11 HB3 0.01 0.01 0.08 -0.04 1.79 1.86 1cw6A5 LYS 11 HG2 0.02 -0.12 -0.40 -0.04 1.46 0.91 1cw6A5 LYS 11 HG3 0.01 0.03 -0.09 -0.04 1.46 1.37 1cw6A5 LYS 11 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1cw6A5 LYS 11 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1cw6A5 LYS 11 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1cw6A5 LYS 11 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1cw6A5 SER 12 H 0.01 0.31 0.06 -0.55 8.46 8.29 1cw6A5 SER 12 HA 0.01 0.16 0.53 -0.75 4.49 4.43 1cw6A5 SER 12 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 1cw6A5 SER 12 HB3 0.01 0.07 -0.13 -0.04 3.93 3.84 1cw6A5 GLY 13 H 0.01 0.22 -0.19 -0.55 8.43 7.91 1cw6A5 GLY 13 HA2 -0.01 0.10 0.58 -0.51 4.01 4.18 1cw6A5 GLY 13 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 1cw6A5 CYS 14 H -0.04 0.16 0.15 -0.55 8.50 8.22 1cw6A5 CYS 14 HA -0.06 0.25 1.14 -0.75 4.58 5.16 1cw6A5 CYS 14 HB2 -0.09 -0.03 0.07 -0.04 2.97 2.88 1cw6A5 CYS 14 HB3 -0.11 0.06 -0.07 -0.04 2.97 2.81 1cw6A5 SER 15 H -0.24 1.15 0.54 -0.55 8.46 9.36 1cw6A5 SER 15 HA -0.19 0.20 0.93 -0.75 4.49 4.67 1cw6A5 SER 15 HB2 -0.23 -0.05 0.10 -0.04 3.95 3.73 1cw6A5 SER 15 HB3 -0.13 0.06 -0.03 -0.04 3.93 3.79 1cw6A5 VAL 16 H -0.30 0.24 0.22 -0.55 8.24 7.86 1cw6A5 VAL 16 HA -0.52 0.24 0.96 -0.75 4.13 4.05 1cw6A5 VAL 16 HB -1.16 -0.03 0.16 -0.04 2.12 1.05 1cw6A5 VAL 16 HG13 -1.46 -0.05 0.19 -0.04 0.97 -0.39 1cw6A5 VAL 16 HG23 -0.60 0.07 -0.11 -0.04 0.95 0.27 1cw6A5 ASN 17 H -0.10 0.25 0.07 -0.55 8.53 8.20 1cw6A5 ASN 17 HA 0.10 0.30 0.80 -0.75 4.76 5.20 1cw6A5 ASN 17 HB2 0.38 0.09 0.01 -0.04 2.88 3.32 1cw6A5 ASN 17 HB3 0.31 -0.10 0.10 -0.04 2.79 3.06 1cw6A5 ASN 17 HD21 0.16 -0.02 0.03 -0.04 7.03 7.15 1cw6A5 ASN 17 HD22 0.08 0.09 0.03 -0.04 7.74 7.90 1cw6A5 TRP 18 H -0.46 0.21 -0.57 -0.55 7.97 6.61 1cw6A5 TRP 18 HA 0.07 0.10 0.39 -0.75 4.62 4.43 1cw6A5 TRP 18 HB2 0.05 0.01 -0.04 -0.04 3.23 3.21 1cw6A5 TRP 18 HB3 0.08 0.07 0.01 -0.04 3.23 3.35 1cw6A5 TRP 18 HD1 0.02 0.05 0.01 -0.04 7.22 7.25 1cw6A5 TRP 18 HE1 -0.00 0.04 0.04 -0.04 10.20 10.24 1cw6A5 TRP 18 HE3 0.08 -0.10 0.02 -0.04 7.59 7.54 1cw6A5 TRP 18 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.44 1cw6A5 TRP 18 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1cw6A5 TRP 18 HH2 -0.01 0.04 0.00 -0.04 7.19 7.18 1cw6A5 GLY 19 H 0.27 0.21 0.20 -0.55 8.43 8.56 1cw6A5 GLY 19 HA2 0.14 0.03 0.40 -0.51 4.01 4.08 1cw6A5 GLY 19 HA3 0.10 0.10 0.42 -0.51 4.01 4.12 1cw6A5 GLU 20 H 0.17 0.61 -0.55 -0.55 8.60 8.29 1cw6A5 GLU 20 HA 0.12 0.16 0.50 -0.75 4.29 4.31 1cw6A5 GLU 20 HB2 0.22 0.04 0.03 -0.04 2.09 2.34 1cw6A5 GLU 20 HB3 0.29 -0.13 -0.09 -0.04 1.99 2.01 1cw6A5 GLU 20 HG2 0.07 0.07 0.00 -0.04 2.34 2.45 1cw6A5 GLU 20 HG3 0.10 0.00 -0.01 -0.04 2.34 2.40 1cw6A5 ALA 21 H 0.12 0.05 -0.29 -0.55 8.40 7.73 1cw6A5 ALA 21 HA 0.04 0.01 0.11 -0.75 4.34 3.74 1cw6A5 ALA 21 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1cw6A5 PHE 22 H 0.34 1.17 -0.08 -0.55 8.34 9.22 1cw6A5 PHE 22 HA 0.11 0.03 0.34 -0.75 4.62 4.35 1cw6A5 PHE 22 HB2 0.16 -0.04 -0.09 -0.04 3.15 3.14 1cw6A5 PHE 22 HB3 0.09 0.16 0.05 -0.04 3.06 3.31 1cw6A5 PHE 22 HD2 0.05 0.01 -0.20 -0.04 7.28 7.10 1cw6A5 PHE 22 HE2 0.02 0.02 -0.03 -0.04 7.38 7.34 1cw6A5 PHE 22 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1cw6A5 SER 23 H 0.19 0.29 -0.56 -0.55 8.46 7.83 1cw6A5 SER 23 HA 0.04 0.04 0.42 -0.75 4.49 4.23 1cw6A5 SER 23 HB2 0.09 0.02 0.13 -0.04 3.95 4.16 1cw6A5 SER 23 HB3 0.02 0.21 0.16 -0.04 3.93 4.28 1cw6A5 ALA 24 H -0.05 0.19 -0.47 -0.55 8.40 7.53 1cw6A5 ALA 24 HA -0.21 0.08 0.55 -0.75 4.34 4.00 1cw6A5 ALA 24 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 1cw6A5 GLY 25 H -0.06 0.81 0.09 -0.55 8.43 8.72 1cw6A5 GLY 25 HA2 -0.04 0.06 0.44 -0.51 4.01 3.97 1cw6A5 GLY 25 HA3 -0.09 0.05 0.30 -0.51 4.01 3.77 1cw6A5 VAL 26 H -0.17 0.52 -0.26 -0.55 8.24 7.79 1cw6A5 VAL 26 HA -0.09 0.02 0.44 -0.75 4.13 3.74 1cw6A5 VAL 26 HB 0.07 0.07 0.11 -0.04 2.12 2.32 1cw6A5 VAL 26 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.97 1cw6A5 VAL 26 HG23 -0.28 -0.04 0.03 -0.04 0.95 0.62 1cw6A5 HIS 27 H -0.01 0.35 -0.34 -0.55 8.41 7.86 1cw6A5 HIS 27 HA 0.01 0.01 0.39 -0.75 4.63 4.29 1cw6A5 HIS 27 HB2 0.03 0.11 0.22 -0.04 3.26 3.58 1cw6A5 HIS 27 HB3 0.03 -0.05 0.05 -0.04 3.20 3.18 1cw6A5 HIS 27 HD2 0.04 -0.06 0.03 -0.04 6.97 6.94 1cw6A5 HIS 27 HE1 0.07 -0.10 0.04 -0.04 7.75 7.72 1cw6A5 ARG 28 H 0.08 0.48 -0.07 -0.55 8.46 8.40 1cw6A5 ARG 28 HA 0.05 0.05 0.37 -0.75 4.34 4.06 1cw6A5 ARG 28 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 1cw6A5 ARG 28 HB3 0.01 0.03 0.14 -0.04 1.80 1.95 1cw6A5 ARG 28 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.56 1cw6A5 ARG 28 HG3 0.01 0.05 -0.26 -0.04 1.67 1.44 1cw6A5 ARG 28 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 1cw6A5 ARG 28 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 1cw6A5 LEU 29 H 0.01 0.44 -0.37 -0.55 8.37 7.90 1cw6A5 LEU 29 HA -0.01 0.03 0.44 -0.75 4.35 4.07 1cw6A5 LEU 29 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.62 1cw6A5 LEU 29 HB3 -0.04 -0.08 0.25 -0.04 1.64 1.73 1cw6A5 LEU 29 HG -0.06 -0.08 -0.05 -0.04 1.64 1.41 1cw6A5 LEU 29 HD13 -0.02 -0.02 -0.26 -0.04 0.93 0.58 1cw6A5 LEU 29 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1cw6A5 ALA 30 H 0.02 0.70 0.12 -0.55 8.40 8.69 1cw6A5 ALA 30 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 1cw6A5 ALA 30 HB3 0.02 -0.04 0.11 -0.04 1.41 1.46 1cw6A5 ASN 31 H 0.02 0.47 -0.51 -0.55 8.53 7.97 1cw6A5 ASN 31 HA -0.01 -0.06 0.59 -0.75 4.76 4.52 1cw6A5 ASN 31 HB2 0.02 0.07 0.14 -0.04 2.88 3.06 1cw6A5 ASN 31 HB3 0.03 0.05 0.18 -0.04 2.79 3.00 1cw6A5 ASN 31 HD21 0.01 0.13 -0.05 -0.04 7.03 7.08 1cw6A5 ASN 31 HD22 0.01 -0.12 -0.06 -0.04 7.74 7.53 1cw6A5 GLY 32 H -0.01 0.50 -0.04 -0.55 8.43 8.33 1cw6A5 GLY 32 HA2 0.00 0.11 0.37 -0.51 4.01 3.98 1cw6A5 GLY 32 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.78 1cw6A5 GLY 33 H -0.02 -0.02 -0.20 -0.55 8.43 7.64 1cw6A5 GLY 33 HA2 -0.03 -0.14 0.30 -0.51 4.01 3.63 1cw6A5 GLY 33 HA3 -0.00 0.27 0.83 -0.51 4.01 4.60 1cw6A5 ASN 34 H -0.08 -0.06 0.12 -0.55 8.53 7.97 1cw6A5 ASN 34 HA -0.01 0.19 0.69 -0.75 4.76 4.87 1cw6A5 ASN 34 HB2 -0.03 0.03 -0.23 -0.04 2.88 2.61 1cw6A5 ASN 34 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.67 1cw6A5 ASN 34 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1cw6A5 ASN 34 HD22 0.01 -0.03 0.02 -0.04 7.74 7.71 1cw6A5 GLY 35 H -0.16 -0.04 0.13 -0.55 8.43 7.80 1cw6A5 GLY 35 HA2 -0.59 -0.06 0.42 -0.51 4.01 3.27 1cw6A5 GLY 35 HA3 -0.17 0.19 0.61 -0.51 4.01 4.13 1cw6A5 PHE 36 H -0.62 0.06 0.11 -0.55 8.34 7.34 1cw6A5 PHE 36 HA -0.10 0.16 0.45 -0.75 4.62 4.38 1cw6A5 PHE 36 HB2 -0.19 0.02 -0.34 -0.04 3.15 2.60 1cw6A5 PHE 36 HB3 -0.20 -0.01 0.07 -0.04 3.06 2.88 1cw6A5 PHE 36 HD2 -0.06 0.06 0.10 -0.04 7.28 7.33 1cw6A5 PHE 36 HE2 -0.02 -0.00 0.02 -0.04 7.38 7.33 1cw6A5 PHE 36 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 1cw6A5 TRP 37 H -0.02 0.05 0.05 -0.55 7.97 7.50 1cw6A5 TRP 37 HA 0.05 0.17 0.37 -0.75 4.62 4.46 1cw6A5 TRP 37 HB2 -0.00 0.02 0.10 -0.04 3.23 3.31 1cw6A5 TRP 37 HB3 0.00 0.06 0.08 -0.04 3.23 3.33 1cw6A5 TRP 37 HD1 0.03 0.05 0.00 -0.04 7.22 7.27 1cw6A5 TRP 37 HE1 0.02 0.03 -0.01 -0.04 10.20 10.21 1cw6A5 TRP 37 HE3 0.01 0.03 0.04 -0.04 7.59 7.63 1cw6A5 TRP 37 HZ2 0.02 0.03 0.00 -0.04 7.44 7.45 1cw6A5 TRP 37 HZ3 0.01 0.05 0.01 -0.04 7.13 7.16 1cw6A5 TRP 37 HH2 0.02 0.04 0.00 -0.04 7.19 7.21