============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 -9.664 3.423 5.665 -99.200 -91.000 PHE 8 1.000 -2.659 0.828 -5.202 -99.200 -91.000 PHE 20 1.000 11.026 -4.358 -1.153 -99.200 -91.000 PHE 22 1.000 13.452 -9.685 -7.247 -99.200 -91.000 TRP 29 1.040 4.414 0.479 -0.279 -99.200 -91.000 TRP6 29 1.020 2.728 1.264 1.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA4 ASP 1 HA -0.08 -0.19 0.23 -0.75 4.63 3.84 1fwoA4 ASP 1 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1fwoA4 ASP 1 HB3 0.02 0.03 -0.04 -0.04 2.70 2.66 1fwoA4 HIS 2 H 0.01 0.21 0.26 -0.55 8.41 8.35 1fwoA4 HIS 2 HA 0.02 0.21 0.78 -0.75 4.63 4.88 1fwoA4 HIS 2 HB2 0.03 0.15 0.23 -0.04 3.26 3.64 1fwoA4 HIS 2 HB3 0.05 -0.09 0.16 -0.04 3.20 3.27 1fwoA4 HIS 2 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 1fwoA4 HIS 2 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1fwoA4 VAL 3 H 0.10 0.19 0.17 -0.55 8.24 8.15 1fwoA4 VAL 3 HA 0.05 0.14 0.86 -0.75 4.13 4.43 1fwoA4 VAL 3 HB 0.04 0.09 -0.30 -0.04 2.12 1.91 1fwoA4 VAL 3 HG13 0.04 -0.03 0.05 -0.04 0.97 0.98 1fwoA4 VAL 3 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 1fwoA4 CYS 4 H 0.06 0.65 0.23 -0.55 8.50 8.91 1fwoA4 CYS 4 HA 0.23 0.13 0.90 -0.75 4.58 5.08 1fwoA4 CYS 4 HB2 0.24 -0.03 -0.32 -0.04 2.97 2.82 1fwoA4 CYS 4 HB3 0.43 0.07 -0.09 -0.04 2.97 3.34 1fwoA4 ASP 5 H 0.05 0.18 0.06 -0.55 8.40 8.14 1fwoA4 ASP 5 HA -0.77 -0.00 0.31 -0.75 4.63 3.42 1fwoA4 ASP 5 HB2 -3.39 -0.07 -0.05 -0.04 2.71 -0.84 1fwoA4 ASP 5 HB3 -1.22 0.09 -0.84 -0.04 2.70 0.68 1fwoA4 ASP 6 H -0.08 -0.01 -0.80 -0.55 8.40 6.96 1fwoA4 ASP 6 HA -0.02 0.01 0.23 -0.75 4.63 4.10 1fwoA4 ASP 6 HB2 -0.06 0.01 -0.69 -0.04 2.71 1.93 1fwoA4 ASP 6 HB3 -0.05 -0.04 0.25 -0.04 2.70 2.82 1fwoA4 ASN 7 H -0.09 0.34 0.33 -0.55 8.53 8.57 1fwoA4 ASN 7 HA -0.04 -0.01 0.34 -0.75 4.76 4.31 1fwoA4 ASN 7 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 1fwoA4 ASN 7 HB3 -0.05 -0.04 0.20 -0.04 2.79 2.87 1fwoA4 ASN 7 HD21 -0.26 -0.05 0.14 -0.04 7.03 6.82 1fwoA4 ASN 7 HD22 -0.14 0.03 0.22 -0.04 7.74 7.81 1fwoA4 PHE 8 H -0.04 0.07 -0.73 -0.55 8.34 7.09 1fwoA4 PHE 8 HA -0.08 0.10 0.80 -0.75 4.62 4.68 1fwoA4 PHE 8 HB2 -0.24 -0.01 0.08 -0.04 3.15 2.94 1fwoA4 PHE 8 HB3 -0.23 0.11 0.05 -0.04 3.06 2.95 1fwoA4 PHE 8 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.07 1fwoA4 PHE 8 HE2 -0.00 0.05 0.04 -0.04 7.38 7.43 1fwoA4 PHE 8 HZ 0.00 0.02 0.03 -0.04 7.32 7.33 1fwoA4 SER 9 H -0.62 0.23 0.19 -0.55 8.46 7.72 1fwoA4 SER 9 HA 0.02 -0.19 0.68 -0.75 4.49 4.24 1fwoA4 SER 9 HB2 -0.03 0.20 0.07 -0.04 3.95 4.15 1fwoA4 SER 9 HB3 -0.06 0.15 -0.24 -0.04 3.93 3.74 1fwoA4 CYS 10 H 0.05 0.24 -0.12 -0.55 8.50 8.12 1fwoA4 CYS 10 HA -0.03 0.27 0.69 -0.75 4.58 4.76 1fwoA4 CYS 10 HB2 0.12 -0.09 -0.31 -0.04 2.97 2.66 1fwoA4 CYS 10 HB3 0.07 -0.12 -0.35 -0.04 2.97 2.53 1fwoA4 PRO 11 HA -0.09 0.10 0.47 -0.51 4.44 4.41 1fwoA4 PRO 11 HB2 -0.06 0.07 0.18 -0.04 2.28 2.43 1fwoA4 PRO 11 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 1fwoA4 PRO 11 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1fwoA4 PRO 11 HG3 -0.04 0.08 0.07 -0.04 2.03 2.10 1fwoA4 PRO 11 HD2 -0.02 0.12 0.07 -0.04 3.68 3.81 1fwoA4 PRO 11 HD3 -0.05 0.20 0.09 -0.04 3.65 3.85 1fwoA4 ALA 12 H -0.29 0.39 0.18 -0.55 8.40 8.14 1fwoA4 ALA 12 HA -0.37 0.01 0.28 -0.75 4.34 3.49 1fwoA4 ALA 12 HB3 -0.33 0.04 -0.08 -0.04 1.41 0.99 1fwoA4 GLY 13 H -0.04 -0.10 -1.14 -0.55 8.43 6.60 1fwoA4 GLY 13 HA2 -0.00 0.22 0.81 -0.51 4.01 4.52 1fwoA4 GLY 13 HA3 -0.01 0.04 0.27 -0.51 4.01 3.79 1fwoA4 SER 14 H 0.05 0.24 -0.21 -0.55 8.46 7.99 1fwoA4 SER 14 HA 0.06 -0.00 0.56 -0.75 4.49 4.35 1fwoA4 SER 14 HB2 0.07 -0.20 -0.70 -0.04 3.95 3.08 1fwoA4 SER 14 HB3 0.12 -0.20 -0.28 -0.04 3.93 3.53 1fwoA4 THR 15 H 0.11 0.25 0.06 -0.55 8.28 8.14 1fwoA4 THR 15 HA 0.10 0.11 0.71 -0.75 4.39 4.56 1fwoA4 THR 15 HB 0.06 -0.05 -0.00 -0.04 4.32 4.28 1fwoA4 THR 15 HG23 0.04 0.00 -0.03 -0.04 1.22 1.20 1fwoA4 CYS 16 H 0.14 0.15 0.04 -0.55 8.50 8.28 1fwoA4 CYS 16 HA 0.34 0.24 0.49 -0.75 4.58 4.90 1fwoA4 CYS 16 HB2 0.19 0.01 0.22 -0.04 2.97 3.35 1fwoA4 CYS 16 HB3 0.50 -0.07 0.10 -0.04 2.97 3.46 1fwoA4 SER 17 H 0.28 0.42 0.39 -0.55 8.46 8.99 1fwoA4 SER 17 HA -0.12 0.11 0.82 -0.75 4.49 4.54 1fwoA4 SER 17 HB2 -0.03 0.02 -0.13 -0.04 3.95 3.77 1fwoA4 SER 17 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.84 1fwoA4 SER 18 H -0.49 0.15 0.10 -0.55 8.46 7.68 1fwoA4 SER 18 HA -2.49 0.05 0.56 -0.75 4.49 1.85 1fwoA4 SER 18 HB2 -0.56 0.00 0.15 -0.04 3.95 3.51 1fwoA4 SER 18 HB3 -0.70 0.01 -0.04 -0.04 3.93 3.16 1fwoA4 ALA 19 H -0.33 0.23 0.03 -0.55 8.40 7.79 1fwoA4 ALA 19 HA -0.38 -0.01 0.32 -0.75 4.34 3.52 1fwoA4 ALA 19 HB3 -0.20 0.01 -0.26 -0.04 1.41 0.92 1fwoA4 PHE 20 H -1.14 -0.06 -0.01 -0.55 8.34 6.58 1fwoA4 PHE 20 HA 0.10 0.62 1.15 -0.75 4.62 5.73 1fwoA4 PHE 20 HB2 0.02 -0.36 0.06 -0.04 3.15 2.83 1fwoA4 PHE 20 HB3 0.05 0.45 -0.19 -0.04 3.06 3.32 1fwoA4 PHE 20 HD2 -0.04 -0.16 -0.20 -0.04 7.28 6.84 1fwoA4 PHE 20 HE2 -0.09 0.20 -0.21 -0.04 7.38 7.24 1fwoA4 PHE 20 HZ -0.06 0.03 -0.04 -0.04 7.32 7.20 1fwoA4 GLY 21 H 0.18 -0.05 0.04 -0.55 8.43 8.04 1fwoA4 GLY 21 HA2 0.12 0.26 0.79 -0.51 4.01 4.68 1fwoA4 GLY 21 HA3 0.32 -0.04 0.33 -0.51 4.01 4.10 1fwoA4 PHE 22 H 0.10 -0.16 0.17 -0.55 8.34 7.91 1fwoA4 PHE 22 HA -0.04 0.20 0.64 -0.75 4.62 4.67 1fwoA4 PHE 22 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 1fwoA4 PHE 22 HB3 0.01 0.13 -0.31 -0.04 3.06 2.85 1fwoA4 PHE 22 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.17 1fwoA4 PHE 22 HE2 0.04 0.04 -0.00 -0.04 7.38 7.42 1fwoA4 PHE 22 HZ 0.03 0.04 0.01 -0.04 7.32 7.36 1fwoA4 ARG 23 H -1.51 -0.11 0.16 -0.55 8.46 6.45 1fwoA4 ARG 23 HA -0.25 0.27 0.82 -0.75 4.34 4.42 1fwoA4 ARG 23 HB2 -1.00 0.07 0.06 -0.04 1.90 0.99 1fwoA4 ARG 23 HB3 -0.98 -0.15 0.23 -0.04 1.80 0.86 1fwoA4 ARG 23 HG2 -0.21 0.04 -0.09 -0.04 1.67 1.37 1fwoA4 ARG 23 HG3 -0.15 0.06 0.01 -0.04 1.67 1.54 1fwoA4 ARG 23 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 1fwoA4 ARG 23 HD3 -0.14 -0.03 0.02 -0.04 3.22 3.03 1fwoA4 ASN 24 H -0.30 0.10 0.06 -0.55 8.53 7.84 1fwoA4 ASN 24 HA -0.57 0.19 0.56 -0.75 4.76 4.18 1fwoA4 ASN 24 HB2 -0.14 0.17 -0.24 -0.04 2.88 2.64 1fwoA4 ASN 24 HB3 -0.16 -0.01 0.08 -0.04 2.79 2.65 1fwoA4 ASN 24 HD21 -0.11 0.02 0.02 -0.04 7.03 6.93 1fwoA4 ASN 24 HD22 -0.14 -0.00 0.03 -0.04 7.74 7.59 1fwoA4 LEU 25 H -0.10 0.07 0.03 -0.55 8.37 7.82 1fwoA4 LEU 25 HA -0.10 0.15 0.63 -0.75 4.35 4.29 1fwoA4 LEU 25 HB2 0.10 -0.19 0.13 -0.04 1.64 1.64 1fwoA4 LEU 25 HB3 0.09 0.13 0.15 -0.04 1.64 1.97 1fwoA4 LEU 25 HG 0.09 0.04 0.03 -0.04 1.64 1.76 1fwoA4 LEU 25 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1fwoA4 LEU 25 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.76 1fwoA4 SER 26 H -0.42 0.16 -0.71 -0.55 8.46 6.94 1fwoA4 SER 26 HA -0.22 0.01 0.22 -0.75 4.49 3.75 1fwoA4 SER 26 HB2 -0.07 -0.04 -0.48 -0.04 3.95 3.32 1fwoA4 SER 26 HB3 -0.01 0.20 0.18 -0.04 3.93 4.26 1fwoA4 LEU 27 H 0.07 0.05 0.07 -0.55 8.37 8.01 1fwoA4 LEU 27 HA 0.39 0.04 0.28 -0.75 4.35 4.31 1fwoA4 LEU 27 HB2 0.26 -0.01 0.21 -0.04 1.64 2.06 1fwoA4 LEU 27 HB3 0.73 -0.04 0.17 -0.04 1.64 2.47 1fwoA4 LEU 27 HG 0.28 -0.00 -0.03 -0.04 1.64 1.85 1fwoA4 LEU 27 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.83 1fwoA4 LEU 27 HD23 0.38 0.00 0.02 -0.04 0.89 1.25 1fwoA4 VAL 28 H 0.23 -0.02 0.12 -0.55 8.24 8.02 1fwoA4 VAL 28 HA 0.01 -0.05 0.42 -0.75 4.13 3.75 1fwoA4 VAL 28 HB 0.23 0.26 0.39 -0.04 2.12 2.96 1fwoA4 VAL 28 HG13 0.06 -0.03 0.04 -0.04 0.97 1.00 1fwoA4 VAL 28 HG23 0.10 -0.06 -0.38 -0.04 0.95 0.57 1fwoA4 TRP 29 H -0.49 0.05 0.18 -0.55 7.97 7.16 1fwoA4 TRP 29 HA -0.14 0.17 0.64 -0.75 4.62 4.55 1fwoA4 TRP 29 HB2 -0.07 0.26 0.23 -0.04 3.23 3.60 1fwoA4 TRP 29 HB3 -0.03 0.35 -0.04 -0.04 3.23 3.47 1fwoA4 TRP 29 HD1 0.07 0.03 -0.57 -0.04 7.22 6.71 1fwoA4 TRP 29 HE1 0.04 -0.04 0.02 -0.04 10.20 10.18 1fwoA4 TRP 29 HE3 -0.02 0.35 -0.16 -0.04 7.59 7.72 1fwoA4 TRP 29 HZ2 0.03 0.01 0.00 -0.04 7.44 7.44 1fwoA4 TRP 29 HZ3 0.04 -0.05 -0.21 -0.04 7.13 6.87 1fwoA4 TRP 29 HH2 0.03 -0.06 0.02 -0.04 7.19 7.14 1fwoA4 GLY 30 H 0.13 0.20 0.01 -0.55 8.43 8.22 1fwoA4 GLY 30 HA2 -0.33 0.15 0.45 -0.51 4.01 3.77 1fwoA4 GLY 30 HA3 -1.41 0.00 0.31 -0.51 4.01 2.40 1fwoA4 CYS 31 H 0.16 0.26 0.06 -0.55 8.50 8.43 1fwoA4 CYS 31 HA 0.20 0.36 0.81 -0.75 4.58 5.19 1fwoA4 CYS 31 HB2 0.19 -0.12 -0.36 -0.04 2.97 2.65 1fwoA4 CYS 31 HB3 0.27 -0.00 -0.53 -0.04 2.97 2.67 1fwoA4 SER 32 H 0.10 0.32 0.22 -0.55 8.46 8.55 1fwoA4 SER 32 HA 0.09 0.19 0.74 -0.75 4.49 4.75 1fwoA4 SER 32 HB2 0.04 0.10 -0.09 -0.04 3.95 3.97 1fwoA4 SER 32 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 1fwoA4 PRO 33 HA 0.05 0.34 0.63 -0.51 4.44 4.95 1fwoA4 PRO 33 HB2 0.03 -0.12 0.06 -0.04 2.28 2.21 1fwoA4 PRO 33 HB3 0.04 0.09 0.16 -0.04 2.02 2.27 1fwoA4 PRO 33 HG2 0.03 0.03 0.17 -0.04 2.03 2.22 1fwoA4 PRO 33 HG3 0.04 0.06 0.13 -0.04 2.03 2.22 1fwoA4 PRO 33 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1fwoA4 PRO 33 HD3 0.07 0.19 0.26 -0.04 3.65 4.13 1fwoA4 VAL 34 H 0.03 0.25 -0.12 -0.55 8.24 7.86 1fwoA4 VAL 34 HA 0.02 0.15 0.49 -0.75 4.13 4.04 1fwoA4 VAL 34 HB 0.04 0.01 -0.09 -0.04 2.12 2.03 1fwoA4 VAL 34 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1fwoA4 VAL 34 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 1fwoA4 GLU 35 H 0.02 0.15 -0.85 -0.55 8.60 7.37 1fwoA4 GLU 35 HA 0.01 0.15 0.32 -0.75 4.29 4.02 1fwoA4 GLU 35 HB2 0.01 0.03 -0.58 -0.04 2.09 1.51 1fwoA4 GLU 35 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 1fwoA4 GLU 35 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 1fwoA4 GLU 35 HG3 0.01 0.01 0.07 -0.04 2.34 2.39