============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 26.249 25.088 6.521 -99.200 -91.000 PHE 13 1.000 22.559 30.314 15.064 -99.200 -91.000 PHE 23 1.000 21.782 24.843 15.096 -99.200 -91.000 HIS 30 0.900 12.575 16.646 17.118 -99.200 -91.000 TRP 39 1.040 17.259 34.257 11.445 -99.200 -91.000 TRP6 39 1.020 18.707 33.652 13.201 -99.200 -91.000 TRP 40 1.040 12.435 27.723 9.143 -99.200 -91.000 TRP6 40 1.020 12.652 25.554 8.245 -99.200 -91.000 HIS 44 0.900 20.854 21.074 19.994 -99.200 -91.000 TRP 50 1.040 12.888 32.554 17.209 -99.200 -91.000 TRP6 50 1.020 11.391 32.399 15.396 -99.200 -91.000 PHE 51 1.000 16.343 26.225 13.502 -99.200 -91.000 TYR 55 0.840 24.222 28.691 9.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df6B1 GLY 5 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 2df6B1 GLY 5 HA3 -0.01 0.00 0.21 -0.51 4.01 3.71 2df6B1 PRO 6 HA -0.01 -0.03 0.48 -0.51 4.44 4.38 2df6B1 PRO 6 HB2 -0.02 0.03 0.09 -0.04 2.28 2.35 2df6B1 PRO 6 HB3 -0.02 0.01 0.07 -0.04 2.02 2.05 2df6B1 PRO 6 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 2df6B1 PRO 6 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2df6B1 PRO 6 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 2df6B1 PRO 6 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 2df6B1 LEU 7 H 0.01 0.16 0.23 -0.55 8.37 8.22 2df6B1 LEU 7 HA 0.10 0.05 0.28 -0.75 4.35 4.02 2df6B1 LEU 7 HB2 -0.03 0.29 0.07 -0.04 1.64 1.94 2df6B1 LEU 7 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.64 2df6B1 LEU 7 HG -0.03 -0.06 -0.38 -0.04 1.64 1.13 2df6B1 LEU 7 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 2df6B1 LEU 7 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 2df6B1 GLY 8 H 0.02 0.56 -0.30 -0.55 8.43 8.17 2df6B1 GLY 8 HA2 0.05 0.05 0.36 -0.51 4.01 3.96 2df6B1 GLY 8 HA3 0.02 0.13 0.23 -0.51 4.01 3.88 2df6B1 SER 9 H 0.01 0.09 -0.17 -0.55 8.46 7.83 2df6B1 SER 9 HA -0.02 0.08 0.66 -0.75 4.49 4.46 2df6B1 SER 9 HB2 -0.05 0.06 0.17 -0.04 3.95 4.09 2df6B1 SER 9 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.80 2df6B1 VAL 10 H -0.05 0.19 0.25 -0.55 8.24 8.08 2df6B1 VAL 10 HA -0.26 0.27 1.17 -0.75 4.13 4.55 2df6B1 VAL 10 HB -0.13 -0.11 0.08 -0.04 2.12 1.92 2df6B1 VAL 10 HG13 -0.41 0.01 -0.06 -0.04 0.97 0.47 2df6B1 VAL 10 HG23 -0.23 0.08 -0.18 -0.04 0.95 0.59 2df6B1 VAL 11 H -0.16 0.85 0.44 -0.55 8.24 8.82 2df6B1 VAL 11 HA -0.04 0.14 1.02 -0.75 4.13 4.50 2df6B1 VAL 11 HB -0.02 -0.00 -0.19 -0.04 2.12 1.86 2df6B1 VAL 11 HG13 0.26 -0.04 -0.38 -0.04 0.97 0.77 2df6B1 VAL 11 HG23 -0.10 0.02 -0.23 -0.04 0.95 0.60 2df6B1 ARG 12 H -0.10 0.69 0.31 -0.55 8.46 8.81 2df6B1 ARG 12 HA -0.16 0.30 0.99 -0.75 4.34 4.72 2df6B1 ARG 12 HB2 -0.09 -0.03 -0.09 -0.04 1.90 1.65 2df6B1 ARG 12 HB3 -0.10 -0.03 0.02 -0.04 1.80 1.65 2df6B1 ARG 12 HG2 -0.11 0.05 -0.20 -0.04 1.67 1.38 2df6B1 ARG 12 HG3 -0.08 0.15 -0.29 -0.04 1.67 1.41 2df6B1 ARG 12 HD2 -0.07 -0.04 -0.06 -0.04 3.22 3.01 2df6B1 ARG 12 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.14 2df6B1 ALA 13 H -0.24 0.82 0.18 -0.55 8.40 8.61 2df6B1 ALA 13 HA -0.23 0.12 0.58 -0.75 4.34 4.06 2df6B1 ALA 13 HB3 -0.20 0.03 0.01 -0.04 1.41 1.21 2df6B1 LYS 14 H -0.23 0.86 0.42 -0.55 8.42 8.92 2df6B1 LYS 14 HA -0.35 0.09 0.68 -0.75 4.32 3.98 2df6B1 LYS 14 HB2 -1.07 0.06 -0.09 -0.04 1.87 0.72 2df6B1 LYS 14 HB3 -0.98 -0.04 0.02 -0.04 1.79 0.75 2df6B1 LYS 14 HG2 -0.27 -0.01 -0.13 -0.04 1.46 1.01 2df6B1 LYS 14 HG3 -0.26 -0.06 -0.31 -0.04 1.46 0.79 2df6B1 LYS 14 HD2 -0.27 -0.04 -0.08 -0.04 1.69 1.25 2df6B1 LYS 14 HD3 -0.16 -0.03 -0.20 -0.04 1.68 1.25 2df6B1 LYS 14 HE2 -0.15 0.10 -0.37 -0.04 2.99 2.53 2df6B1 LYS 14 HE3 -0.38 -0.02 -0.11 -0.04 2.99 2.44 2df6B1 PHE 15 H -0.07 0.34 0.12 -0.55 8.34 8.18 2df6B1 PHE 15 HA -0.04 0.14 0.84 -0.75 4.62 4.80 2df6B1 PHE 15 HB2 -0.60 0.04 -0.04 -0.04 3.15 2.51 2df6B1 PHE 15 HB3 -0.22 -0.01 0.13 -0.04 3.06 2.92 2df6B1 PHE 15 HD2 -0.58 -0.02 0.02 -0.04 7.28 6.66 2df6B1 PHE 15 HE2 -0.19 0.08 -0.00 -0.04 7.38 7.23 2df6B1 PHE 15 HZ -0.14 -0.01 -0.03 -0.04 7.32 7.10 2df6B1 ASN 16 H 0.21 0.12 0.17 -0.55 8.53 8.49 2df6B1 ASN 16 HA 0.19 0.03 0.59 -0.75 4.76 4.81 2df6B1 ASN 16 HB2 0.10 0.00 0.11 -0.04 2.88 3.05 2df6B1 ASN 16 HB3 0.04 0.09 0.09 -0.04 2.79 2.97 2df6B1 ASN 16 HD21 0.05 0.04 0.06 -0.04 7.03 7.13 2df6B1 ASN 16 HD22 0.06 0.03 0.06 -0.04 7.74 7.85 2df6B1 PHE 17 H -0.17 0.82 0.33 -0.55 8.34 8.76 2df6B1 PHE 17 HA -0.08 0.14 0.74 -0.75 4.62 4.66 2df6B1 PHE 17 HB2 -0.19 0.06 -0.14 -0.04 3.15 2.84 2df6B1 PHE 17 HB3 -1.77 -0.07 -0.01 -0.04 3.06 1.17 2df6B1 PHE 17 HD2 -0.50 -0.04 -0.13 -0.04 7.28 6.57 2df6B1 PHE 17 HE2 0.09 0.05 -0.01 -0.04 7.38 7.47 2df6B1 PHE 17 HZ 0.52 -0.15 -0.05 -0.04 7.32 7.59 2df6B1 GLN 18 H -0.60 0.22 0.10 -0.55 8.47 7.64 2df6B1 GLN 18 HA -0.45 0.10 1.10 -0.75 4.36 4.35 2df6B1 GLN 18 HB2 -0.20 -0.04 0.00 -0.04 2.15 1.88 2df6B1 GLN 18 HB3 -0.25 -0.01 0.11 -0.04 2.02 1.84 2df6B1 GLN 18 HG2 -0.19 0.27 -0.18 -0.04 2.40 2.25 2df6B1 GLN 18 HG3 -0.17 -0.05 0.07 -0.04 2.39 2.20 2df6B1 GLN 18 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 2df6B1 GLN 18 HE22 -0.07 0.08 -0.03 -0.04 7.69 7.63 2df6B1 GLN 19 H -0.36 0.10 0.09 -0.55 8.47 7.76 2df6B1 GLN 19 HA -0.18 -0.00 0.34 -0.75 4.36 3.76 2df6B1 GLN 19 HB2 0.09 0.02 0.08 -0.04 2.15 2.31 2df6B1 GLN 19 HB3 0.06 0.24 -0.36 -0.04 2.02 1.92 2df6B1 GLN 19 HG2 -0.09 -0.14 0.02 -0.04 2.40 2.15 2df6B1 GLN 19 HG3 -0.01 -0.06 -0.21 -0.04 2.39 2.06 2df6B1 GLN 19 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 2df6B1 GLN 19 HE22 0.04 -0.10 -0.09 -0.04 7.69 7.50 2df6B1 THR 20 H 0.19 0.08 0.20 -0.55 8.28 8.20 2df6B1 THR 20 HA -0.00 0.21 0.81 -0.75 4.39 4.65 2df6B1 THR 20 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 2df6B1 THR 20 HG23 0.12 0.03 -0.04 -0.04 1.22 1.29 2df6B1 ASN 21 H 0.08 0.19 0.10 -0.55 8.53 8.35 2df6B1 ASN 21 HA 0.00 0.18 0.59 -0.75 4.76 4.78 2df6B1 ASN 21 HB2 -0.01 -0.03 -0.05 -0.04 2.88 2.74 2df6B1 ASN 21 HB3 -0.02 -0.08 0.06 -0.04 2.79 2.71 2df6B1 ASN 21 HD21 -0.14 0.05 -0.12 -0.04 7.03 6.77 2df6B1 ASN 21 HD22 -0.12 -0.15 -0.33 -0.04 7.74 7.10 2df6B1 GLU 22 H 0.02 0.19 0.13 -0.55 8.60 8.39 2df6B1 GLU 22 HA 0.05 0.14 0.40 -0.75 4.29 4.14 2df6B1 GLU 22 HB2 0.04 0.06 0.10 -0.04 2.09 2.25 2df6B1 GLU 22 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 2df6B1 GLU 22 HG2 0.02 -0.06 0.11 -0.04 2.34 2.37 2df6B1 GLU 22 HG3 0.05 0.03 -0.10 -0.04 2.34 2.28 2df6B1 ASP 23 H 0.09 -0.02 -0.34 -0.55 8.40 7.59 2df6B1 ASP 23 HA 0.17 0.29 0.76 -0.75 4.63 5.09 2df6B1 ASP 23 HB2 0.30 0.02 0.16 -0.04 2.71 3.15 2df6B1 ASP 23 HB3 0.13 -0.00 0.03 -0.04 2.70 2.82 2df6B1 GLU 24 H 0.19 0.46 -0.38 -0.55 8.60 8.33 2df6B1 GLU 24 HA 0.50 -0.03 1.13 -0.75 4.29 5.14 2df6B1 GLU 24 HB2 0.28 -0.06 0.21 -0.04 2.09 2.47 2df6B1 GLU 24 HB3 0.70 0.19 0.12 -0.04 1.99 2.96 2df6B1 GLU 24 HG2 0.53 0.08 -0.09 -0.04 2.34 2.81 2df6B1 GLU 24 HG3 0.18 -0.13 -0.26 -0.04 2.34 2.10 2df6B1 LEU 25 H 0.57 0.53 0.03 -0.55 8.37 8.95 2df6B1 LEU 25 HA 0.27 0.14 0.44 -0.75 4.35 4.45 2df6B1 LEU 25 HB2 0.63 -0.02 -0.23 -0.04 1.64 1.97 2df6B1 LEU 25 HB3 0.44 0.01 -0.16 -0.04 1.64 1.89 2df6B1 LEU 25 HG 0.40 -0.05 -0.30 -0.04 1.64 1.65 2df6B1 LEU 25 HD13 0.21 -0.02 -0.40 -0.04 0.93 0.68 2df6B1 LEU 25 HD23 0.24 0.05 -0.27 -0.04 0.89 0.86 2df6B1 SER 26 H 0.16 0.34 0.15 -0.55 8.46 8.57 2df6B1 SER 26 HA -0.30 0.26 0.78 -0.75 4.49 4.48 2df6B1 SER 26 HB2 0.01 0.01 0.15 -0.04 3.95 4.07 2df6B1 SER 26 HB3 -0.10 0.03 0.12 -0.04 3.93 3.95 2df6B1 PHE 27 H -0.52 0.72 0.36 -0.55 8.34 8.34 2df6B1 PHE 27 HA -0.23 0.11 0.59 -0.75 4.62 4.34 2df6B1 PHE 27 HB2 -0.44 -0.00 0.06 -0.04 3.15 2.72 2df6B1 PHE 27 HB3 -0.78 0.08 -0.16 -0.04 3.06 2.16 2df6B1 PHE 27 HD2 -0.04 0.01 -0.50 -0.04 7.28 6.72 2df6B1 PHE 27 HE2 0.09 0.09 -0.21 -0.04 7.38 7.30 2df6B1 PHE 27 HZ -0.01 0.00 -0.19 -0.04 7.32 7.08 2df6B1 SER 28 H 0.13 0.17 0.16 -0.55 8.46 8.38 2df6B1 SER 28 HA 0.12 0.09 1.01 -0.75 4.49 4.96 2df6B1 SER 28 HB2 0.09 0.01 0.04 -0.04 3.95 4.06 2df6B1 SER 28 HB3 0.07 0.07 0.06 -0.04 3.93 4.10 2df6B1 LYS 29 H 0.11 0.04 -0.06 -0.55 8.42 7.97 2df6B1 LYS 29 HA 0.06 0.09 -0.09 -0.75 4.32 3.62 2df6B1 LYS 29 HB2 0.07 -0.14 -0.15 -0.04 1.87 1.61 2df6B1 LYS 29 HB3 0.04 -0.05 0.00 -0.04 1.79 1.75 2df6B1 LYS 29 HG2 -0.03 -0.01 -0.26 -0.04 1.46 1.12 2df6B1 LYS 29 HG3 -0.11 0.11 -0.30 -0.04 1.46 1.13 2df6B1 LYS 29 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 2df6B1 LYS 29 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.53 2df6B1 LYS 29 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 2df6B1 LYS 29 HE3 -0.13 0.15 0.09 -0.04 2.99 3.06 2df6B1 GLY 30 H -0.06 0.86 0.23 -0.55 8.43 8.92 2df6B1 GLY 30 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 2df6B1 GLY 30 HA3 -0.01 0.10 0.63 -0.51 4.01 4.23 2df6B1 ASP 31 H 0.01 0.58 -0.19 -0.55 8.40 8.25 2df6B1 ASP 31 HA 0.06 0.05 0.53 -0.75 4.63 4.53 2df6B1 ASP 31 HB2 -0.08 0.05 0.11 -0.04 2.71 2.75 2df6B1 ASP 31 HB3 0.16 0.03 -0.00 -0.04 2.70 2.85 2df6B1 VAL 32 H 0.05 0.11 0.26 -0.55 8.24 8.11 2df6B1 VAL 32 HA -0.12 0.29 0.99 -0.75 4.13 4.53 2df6B1 VAL 32 HB 0.00 -0.08 0.20 -0.04 2.12 2.21 2df6B1 VAL 32 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.70 2df6B1 VAL 32 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 2df6B1 ILE 33 H -0.20 0.79 0.39 -0.55 8.25 8.68 2df6B1 ILE 33 HA -0.00 0.35 1.05 -0.75 4.18 4.82 2df6B1 ILE 33 HB -0.45 -0.06 -0.12 -0.04 1.89 1.23 2df6B1 ILE 33 HG12 -0.34 0.01 -0.32 -0.04 1.49 0.80 2df6B1 ILE 33 HG13 -0.42 -0.06 -0.71 -0.04 1.21 -0.02 2df6B1 ILE 33 HG23 -0.35 -0.00 -0.42 -0.04 0.93 0.11 2df6B1 ILE 33 HD13 -1.77 -0.01 -0.31 -0.04 0.88 -1.25 2df6B1 HIS 34 H 0.16 0.58 0.35 -0.55 8.41 8.96 2df6B1 HIS 34 HA -0.00 0.28 1.02 -0.75 4.63 5.17 2df6B1 HIS 34 HB2 -0.01 -0.11 0.23 -0.04 3.26 3.34 2df6B1 HIS 34 HB3 -0.01 0.02 0.08 -0.04 3.20 3.25 2df6B1 HIS 34 HD2 -0.03 0.00 -0.10 -0.04 6.97 6.80 2df6B1 HIS 34 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2df6B1 VAL 35 H 0.04 0.71 0.24 -0.55 8.24 8.68 2df6B1 VAL 35 HA 0.19 0.06 0.64 -0.75 4.13 4.27 2df6B1 VAL 35 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 2df6B1 VAL 35 HG13 -0.26 -0.01 -0.23 -0.04 0.97 0.44 2df6B1 VAL 35 HG23 0.35 0.01 -0.18 -0.04 0.95 1.09 2df6B1 THR 36 H 0.00 0.55 0.44 -0.55 8.28 8.73 2df6B1 THR 36 HA -0.04 0.11 0.81 -0.75 4.39 4.52 2df6B1 THR 36 HB -0.07 -0.00 -0.02 -0.04 4.32 4.18 2df6B1 THR 36 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 2df6B1 ARG 37 H -0.18 0.50 0.21 -0.55 8.46 8.43 2df6B1 ARG 37 HA -0.17 0.15 0.71 -0.75 4.34 4.28 2df6B1 ARG 37 HB2 -0.18 0.09 -0.25 -0.04 1.90 1.52 2df6B1 ARG 37 HB3 -0.46 -0.13 0.08 -0.04 1.80 1.25 2df6B1 ARG 37 HG2 0.07 -0.02 -0.31 -0.04 1.67 1.37 2df6B1 ARG 37 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.66 2df6B1 ARG 37 HD2 0.07 0.03 -0.05 -0.04 3.22 3.23 2df6B1 ARG 37 HD3 0.08 -0.05 -0.08 -0.04 3.22 3.13 2df6B1 VAL 38 H -0.29 0.24 0.08 -0.55 8.24 7.72 2df6B1 VAL 38 HA -1.41 0.09 0.84 -0.75 4.13 2.89 2df6B1 VAL 38 HB -0.40 0.01 0.14 -0.04 2.12 1.83 2df6B1 VAL 38 HG13 -0.59 0.00 -0.16 -0.04 0.97 0.18 2df6B1 VAL 38 HG23 -1.07 0.00 -0.08 -0.04 0.95 -0.23 2df6B1 GLU 39 H 0.10 0.27 0.22 -0.55 8.60 8.65 2df6B1 GLU 39 HA 0.12 0.14 0.95 -0.75 4.29 4.74 2df6B1 GLU 39 HB2 0.56 0.28 0.14 -0.04 2.09 3.02 2df6B1 GLU 39 HB3 0.26 0.10 0.07 -0.04 1.99 2.38 2df6B1 GLU 39 HG2 0.30 -0.12 -0.45 -0.04 2.34 2.03 2df6B1 GLU 39 HG3 0.65 -0.01 -0.10 -0.04 2.34 2.85 2df6B1 GLU 40 H 0.14 0.14 0.17 -0.55 8.60 8.50 2df6B1 GLU 40 HA 0.21 0.04 0.58 -0.75 4.29 4.36 2df6B1 GLU 40 HB2 0.09 0.03 0.08 -0.04 2.09 2.25 2df6B1 GLU 40 HB3 0.10 -0.01 0.09 -0.04 1.99 2.13 2df6B1 GLU 40 HG2 0.09 -0.02 0.05 -0.04 2.34 2.43 2df6B1 GLU 40 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 2df6B1 GLY 41 H 0.12 0.11 0.19 -0.55 8.43 8.30 2df6B1 GLY 41 HA2 0.09 0.04 0.33 -0.51 4.01 3.96 2df6B1 GLY 41 HA3 0.13 0.28 0.94 -0.51 4.01 4.85 2df6B1 GLY 42 H 0.11 0.13 0.05 -0.55 8.43 8.18 2df6B1 GLY 42 HA2 -0.13 -0.02 0.36 -0.51 4.01 3.70 2df6B1 GLY 42 HA3 -0.02 0.23 0.71 -0.51 4.01 4.42 2df6B1 TRP 43 H 0.32 0.24 -0.27 -0.55 7.97 7.71 2df6B1 TRP 43 HA -0.14 0.18 1.12 -0.75 4.62 5.02 2df6B1 TRP 43 HB2 0.03 0.00 -0.09 -0.04 3.23 3.13 2df6B1 TRP 43 HB3 0.25 0.04 -0.10 -0.04 3.23 3.38 2df6B1 TRP 43 HD1 -0.06 0.12 -0.35 -0.04 7.22 6.89 2df6B1 TRP 43 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.03 2df6B1 TRP 43 HE3 0.14 -0.00 -0.30 -0.04 7.59 7.39 2df6B1 TRP 43 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 2df6B1 TRP 43 HZ3 0.15 0.11 -0.28 -0.04 7.13 7.07 2df6B1 TRP 43 HH2 0.30 0.00 -0.06 -0.04 7.19 7.38 2df6B1 TRP 44 H -0.25 0.67 0.35 -0.55 7.97 8.19 2df6B1 TRP 44 HA 0.03 0.16 1.01 -0.75 4.62 5.07 2df6B1 TRP 44 HB2 -1.01 -0.02 -0.04 -0.04 3.23 2.12 2df6B1 TRP 44 HB3 -0.28 0.11 0.12 -0.04 3.23 3.14 2df6B1 TRP 44 HD1 0.06 0.37 -0.21 -0.04 7.22 7.40 2df6B1 TRP 44 HE1 0.03 0.09 -0.04 -0.04 10.20 10.23 2df6B1 TRP 44 HE3 0.21 0.01 -0.14 -0.04 7.59 7.63 2df6B1 TRP 44 HZ2 0.02 -0.00 -0.06 -0.04 7.44 7.36 2df6B1 TRP 44 HZ3 0.06 -0.01 -0.15 -0.04 7.13 7.00 2df6B1 TRP 44 HH2 0.02 0.00 -0.06 -0.04 7.19 7.12 2df6B1 GLU 45 H -0.31 0.70 0.43 -0.55 8.60 8.87 2df6B1 GLU 45 HA -0.53 0.29 1.03 -0.75 4.29 4.33 2df6B1 GLU 45 HB2 -2.67 0.01 -0.06 -0.04 2.09 -0.67 2df6B1 GLU 45 HB3 -0.72 -0.09 0.05 -0.04 1.99 1.19 2df6B1 GLU 45 HG2 -0.40 0.05 0.01 -0.04 2.34 1.95 2df6B1 GLU 45 HG3 -1.32 -0.01 -0.22 -0.04 2.34 0.75 2df6B1 GLY 46 H 0.16 0.79 0.41 -0.55 8.43 9.24 2df6B1 GLY 46 HA2 0.10 -0.09 0.75 -0.51 4.01 4.26 2df6B1 GLY 46 HA3 0.35 0.04 0.30 -0.51 4.01 4.19 2df6B1 THR 47 H 0.11 0.67 0.39 -0.55 8.28 8.91 2df6B1 THR 47 HA 0.11 0.48 1.37 -0.75 4.39 5.59 2df6B1 THR 47 HB 0.04 -0.04 -0.17 -0.04 4.32 4.11 2df6B1 THR 47 HG23 0.05 0.02 0.06 -0.04 1.22 1.30 2df6B1 HIS 48 H 0.15 0.73 0.33 -0.55 8.41 9.08 2df6B1 HIS 48 HA 0.03 0.19 0.82 -0.75 4.63 4.91 2df6B1 HIS 48 HB2 -0.04 0.03 -0.16 -0.04 3.26 3.05 2df6B1 HIS 48 HB3 0.12 0.00 -0.01 -0.04 3.20 3.27 2df6B1 HIS 48 HD2 -0.06 0.18 -0.07 -0.04 6.97 6.98 2df6B1 HIS 48 HE1 0.09 -0.00 0.05 -0.04 7.75 7.84 2df6B1 ASN 49 H -0.47 0.21 0.19 -0.55 8.53 7.92 2df6B1 ASN 49 HA -0.18 0.04 0.38 -0.75 4.76 4.24 2df6B1 ASN 49 HB2 0.07 0.15 -0.21 -0.04 2.88 2.84 2df6B1 ASN 49 HB3 -0.01 0.02 0.27 -0.04 2.79 3.03 2df6B1 ASN 49 HD21 0.18 -0.02 0.03 -0.04 7.03 7.18 2df6B1 ASN 49 HD22 0.16 0.04 0.02 -0.04 7.74 7.92 2df6B1 GLY 50 H -0.06 0.03 -0.34 -0.55 8.43 7.52 2df6B1 GLY 50 HA2 -0.03 -0.01 0.22 -0.51 4.01 3.68 2df6B1 GLY 50 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 2df6B1 ARG 51 H 0.05 0.42 -0.32 -0.55 8.46 8.06 2df6B1 ARG 51 HA 0.04 0.15 0.95 -0.75 4.34 4.73 2df6B1 ARG 51 HB2 0.11 0.03 0.02 -0.04 1.90 2.02 2df6B1 ARG 51 HB3 0.08 0.01 0.10 -0.04 1.80 1.95 2df6B1 ARG 51 HG2 0.04 0.03 -0.15 -0.04 1.67 1.55 2df6B1 ARG 51 HG3 0.05 0.22 -0.24 -0.04 1.67 1.65 2df6B1 ARG 51 HD2 0.09 -0.02 0.01 -0.04 3.22 3.26 2df6B1 ARG 51 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 2df6B1 THR 52 H 0.06 0.16 0.19 -0.55 8.28 8.15 2df6B1 THR 52 HA 0.08 0.36 1.15 -0.75 4.39 5.23 2df6B1 THR 52 HB -0.02 -0.03 0.02 -0.04 4.32 4.26 2df6B1 THR 52 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 2df6B1 GLY 53 H 0.08 0.58 0.42 -0.55 8.43 8.96 2df6B1 GLY 53 HA2 0.16 0.18 0.39 -0.51 4.01 4.24 2df6B1 GLY 53 HA3 0.25 0.03 0.09 -0.51 4.01 3.87 2df6B1 TRP 54 H 0.55 0.70 0.57 -0.55 7.97 9.24 2df6B1 TRP 54 HA 0.24 0.27 0.98 -0.75 4.62 5.36 2df6B1 TRP 54 HB2 0.16 -0.06 0.07 -0.04 3.23 3.36 2df6B1 TRP 54 HB3 0.36 0.00 0.01 -0.04 3.23 3.56 2df6B1 TRP 54 HD1 0.07 0.23 0.09 -0.04 7.22 7.57 2df6B1 TRP 54 HE1 0.03 -0.00 -0.05 -0.04 10.20 10.14 2df6B1 TRP 54 HE3 0.20 0.04 -0.48 -0.04 7.59 7.31 2df6B1 TRP 54 HZ2 0.02 0.00 -0.08 -0.04 7.44 7.35 2df6B1 TRP 54 HZ3 0.13 0.12 -0.22 -0.04 7.13 7.12 2df6B1 TRP 54 HH2 0.03 -0.00 -0.11 -0.04 7.19 7.07 2df6B1 PHE 55 H 0.11 0.74 0.41 -0.55 8.34 9.05 2df6B1 PHE 55 HA -0.21 0.14 0.60 -0.75 4.62 4.39 2df6B1 PHE 55 HB2 0.11 0.06 -0.08 -0.04 3.15 3.21 2df6B1 PHE 55 HB3 0.42 0.01 -0.35 -0.04 3.06 3.10 2df6B1 PHE 55 HD2 0.07 0.20 -0.43 -0.04 7.28 7.08 2df6B1 PHE 55 HE2 0.02 -0.02 -0.50 -0.04 7.38 6.84 2df6B1 PHE 55 HZ 0.36 -0.01 -0.32 -0.04 7.32 7.32 2df6B1 PRO 56 HA -1.46 0.37 0.73 -0.51 4.44 3.58 2df6B1 PRO 56 HB2 -0.74 -0.07 0.09 -0.04 2.28 1.52 2df6B1 PRO 56 HB3 -0.97 0.08 0.12 -0.04 2.02 1.21 2df6B1 PRO 56 HG2 -1.75 0.08 0.05 -0.04 2.03 0.37 2df6B1 PRO 56 HG3 -1.96 0.07 0.05 -0.04 2.03 0.15 2df6B1 PRO 56 HD2 -1.22 0.11 0.11 -0.04 3.68 2.65 2df6B1 PRO 56 HD3 -2.65 0.15 0.14 -0.04 3.65 1.26 2df6B1 SER 57 H -0.65 0.54 0.06 -0.55 8.46 7.86 2df6B1 SER 57 HA -0.71 0.09 0.32 -0.75 4.49 3.44 2df6B1 SER 57 HB2 -2.08 0.04 -0.03 -0.04 3.95 1.83 2df6B1 SER 57 HB3 -2.01 0.00 -0.15 -0.04 3.93 1.74 2df6B1 ASN 58 H -0.30 0.12 -0.24 -0.55 8.53 7.57 2df6B1 ASN 58 HA -0.14 0.18 0.55 -0.75 4.76 4.61 2df6B1 ASN 58 HB2 0.01 0.04 0.13 -0.04 2.88 3.01 2df6B1 ASN 58 HB3 -0.10 -0.04 0.07 -0.04 2.79 2.68 2df6B1 ASN 58 HD21 0.11 0.01 -0.04 -0.04 7.03 7.07 2df6B1 ASN 58 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2df6B1 TYR 59 H 0.08 0.40 -0.66 -0.55 8.29 7.56 2df6B1 TYR 59 HA 0.32 0.15 0.67 -0.75 4.56 4.94 2df6B1 TYR 59 HB2 0.01 0.23 0.05 -0.04 3.06 3.31 2df6B1 TYR 59 HB3 0.29 -0.04 0.02 -0.04 2.98 3.21 2df6B1 TYR 59 HD2 0.11 -0.05 -0.33 -0.04 7.15 6.84 2df6B1 TYR 59 HE2 0.01 0.12 0.01 -0.04 6.85 6.95 2df6B1 VAL 60 H -0.05 0.36 -0.34 -0.55 8.24 7.66 2df6B1 VAL 60 HA -0.15 0.14 1.03 -0.75 4.13 4.40 2df6B1 VAL 60 HB -0.14 -0.03 -0.23 -0.04 2.12 1.68 2df6B1 VAL 60 HG13 -0.31 -0.01 -0.42 -0.04 0.97 0.20 2df6B1 VAL 60 HG23 0.02 0.00 -0.23 -0.04 0.95 0.69 2df6B1 ARG 61 H -0.12 0.63 0.28 -0.55 8.46 8.71 2df6B1 ARG 61 HA -0.06 0.13 0.87 -0.75 4.34 4.53 2df6B1 ARG 61 HB2 -0.06 0.06 0.05 -0.04 1.90 1.91 2df6B1 ARG 61 HB3 -0.11 0.02 -0.06 -0.04 1.80 1.61 2df6B1 ARG 61 HG2 -0.13 0.19 0.06 -0.04 1.67 1.74 2df6B1 ARG 61 HG3 -0.08 -0.04 -0.05 -0.04 1.67 1.45 2df6B1 ARG 61 HD2 -0.08 0.01 -0.05 -0.04 3.22 3.07 2df6B1 ARG 61 HD3 -0.14 -0.01 -0.06 -0.04 3.22 2.96 2df6B1 GLU 62 H 0.03 0.12 0.13 -0.55 8.60 8.34 2df6B1 GLU 62 HA 0.05 0.12 0.62 -0.75 4.29 4.33 2df6B1 GLU 62 HB2 0.14 -0.01 0.10 -0.04 2.09 2.27 2df6B1 GLU 62 HB3 0.06 -0.01 0.14 -0.04 1.99 2.14 2df6B1 GLU 62 HG2 0.02 -0.01 -0.26 -0.04 2.34 2.04 2df6B1 GLU 62 HG3 0.04 0.04 0.10 -0.04 2.34 2.48 2df6B1 ILE 63 H -0.02 0.66 0.30 -0.55 8.25 8.63 2df6B1 ILE 63 HA -0.02 0.20 0.66 -0.75 4.18 4.26 2df6B1 ILE 63 HB -0.04 -0.01 0.01 -0.04 1.89 1.82 2df6B1 ILE 63 HG12 -0.08 -0.01 -0.41 -0.04 1.49 0.96 2df6B1 ILE 63 HG13 -0.07 0.01 -0.07 -0.04 1.21 1.04 2df6B1 ILE 63 HG23 -0.05 0.03 -0.23 -0.04 0.93 0.64 2df6B1 ILE 63 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.60