============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -7.600 -5.644 3.328 -99.200 -91.000 TYR 24 0.840 -12.216 -6.892 4.507 -99.200 -91.000 TRP 73 1.040 12.816 -1.375 6.853 -99.200 -91.000 TRP6 73 1.020 14.840 -0.171 6.366 -99.200 -91.000 HIS 75 0.900 18.851 -8.455 6.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtoA3 ASN 1 HA 0.03 -0.04 0.29 -0.75 4.76 4.30 2jtoA3 ASN 1 HB2 0.02 -0.18 -0.13 -0.04 2.88 2.55 2jtoA3 ASN 1 HB3 0.02 0.03 0.06 -0.04 2.79 2.86 2jtoA3 ASN 1 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.94 2jtoA3 ASN 1 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 2jtoA3 GLU 2 H 0.06 0.08 0.04 -0.55 8.60 8.23 2jtoA3 GLU 2 HA 0.06 0.25 0.66 -0.75 4.29 4.50 2jtoA3 GLU 2 HB2 0.20 -0.08 -0.07 -0.04 2.09 2.10 2jtoA3 GLU 2 HB3 0.19 -0.01 0.02 -0.04 1.99 2.15 2jtoA3 GLU 2 HG2 0.08 0.15 0.01 -0.04 2.34 2.55 2jtoA3 GLU 2 HG3 0.10 0.08 0.06 -0.04 2.34 2.54 2jtoA3 CYS 3 H 0.08 0.08 -0.05 -0.55 8.50 8.06 2jtoA3 CYS 3 HA -0.02 0.07 0.27 -0.75 4.58 4.15 2jtoA3 CYS 3 HB2 0.06 0.12 -0.02 -0.04 2.97 3.09 2jtoA3 CYS 3 HB3 0.11 0.04 -0.17 -0.04 2.97 2.92 2jtoA3 VAL 4 H 0.02 0.13 -0.20 -0.55 8.24 7.63 2jtoA3 VAL 4 HA -0.03 0.12 0.39 -0.75 4.13 3.85 2jtoA3 VAL 4 HB 0.00 -0.03 0.07 -0.04 2.12 2.13 2jtoA3 VAL 4 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 2jtoA3 VAL 4 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 2jtoA3 SER 5 H -0.03 0.16 -0.61 -0.55 8.46 7.44 2jtoA3 SER 5 HA -0.04 0.05 0.36 -0.75 4.49 4.11 2jtoA3 SER 5 HB2 -0.00 0.08 0.16 -0.04 3.95 4.16 2jtoA3 SER 5 HB3 -0.01 0.10 0.12 -0.04 3.93 4.10 2jtoA3 LYS 6 H -0.17 0.32 -0.22 -0.55 8.42 7.79 2jtoA3 LYS 6 HA -0.22 0.16 0.79 -0.75 4.32 4.29 2jtoA3 LYS 6 HB2 -0.40 0.00 0.09 -0.04 1.87 1.52 2jtoA3 LYS 6 HB3 -0.71 -0.06 0.06 -0.04 1.79 1.04 2jtoA3 LYS 6 HG2 -0.08 0.02 -0.13 -0.04 1.46 1.24 2jtoA3 LYS 6 HG3 -0.18 -0.07 -0.03 -0.04 1.46 1.13 2jtoA3 LYS 6 HD2 0.08 -0.05 0.01 -0.04 1.69 1.68 2jtoA3 LYS 6 HD3 -0.11 0.07 0.08 -0.04 1.68 1.68 2jtoA3 LYS 6 HE2 0.04 0.04 -0.06 -0.04 2.99 2.97 2jtoA3 LYS 6 HE3 0.17 -0.04 -0.03 -0.04 2.99 3.05 2jtoA3 GLY 7 H -0.22 0.22 -0.34 -0.55 8.43 7.54 2jtoA3 GLY 7 HA2 -0.16 0.08 0.32 -0.51 4.01 3.74 2jtoA3 GLY 7 HA3 -0.27 0.07 0.60 -0.51 4.01 3.91 2jtoA3 PHE 8 H -0.16 0.43 -0.01 -0.55 8.34 8.04 2jtoA3 PHE 8 HA -0.05 0.04 0.81 -0.75 4.62 4.66 2jtoA3 PHE 8 HB2 -0.14 -0.11 -0.04 -0.04 3.15 2.82 2jtoA3 PHE 8 HB3 -0.05 0.10 -0.00 -0.04 3.06 3.07 2jtoA3 PHE 8 HD2 -0.34 -0.14 0.10 -0.04 7.28 6.87 2jtoA3 PHE 8 HE2 -0.37 -0.06 -0.04 -0.04 7.38 6.87 2jtoA3 PHE 8 HZ 0.04 0.04 -0.05 -0.04 7.32 7.32 2jtoA3 GLY 9 H 0.18 0.38 0.26 -0.55 8.43 8.70 2jtoA3 GLY 9 HA2 0.05 0.13 0.82 -0.51 4.01 4.50 2jtoA3 GLY 9 HA3 0.05 0.10 0.29 -0.51 4.01 3.95 2jtoA3 CYS 10 H 0.04 0.18 0.19 -0.55 8.50 8.36 2jtoA3 CYS 10 HA 0.03 0.03 0.82 -0.75 4.58 4.70 2jtoA3 CYS 10 HB2 0.02 0.05 0.14 -0.04 2.97 3.14 2jtoA3 CYS 10 HB3 0.02 -0.07 0.02 -0.04 2.97 2.91 2jtoA3 LEU 11 H 0.01 0.62 0.37 -0.55 8.37 8.83 2jtoA3 LEU 11 HA 0.01 0.17 0.73 -0.75 4.35 4.51 2jtoA3 LEU 11 HB2 0.01 -0.05 -0.11 -0.04 1.64 1.44 2jtoA3 LEU 11 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2jtoA3 LEU 11 HG 0.02 -0.02 -0.63 -0.04 1.64 0.96 2jtoA3 LEU 11 HD13 0.01 0.01 -0.15 -0.04 0.93 0.77 2jtoA3 LEU 11 HD23 0.01 0.04 0.07 -0.04 0.89 0.97 2jtoA3 PRO 12 HA 0.00 0.04 0.65 -0.51 4.44 4.62 2jtoA3 PRO 12 HB2 0.00 -0.06 0.06 -0.04 2.28 2.24 2jtoA3 PRO 12 HB3 0.00 0.10 0.14 -0.04 2.02 2.23 2jtoA3 PRO 12 HG2 0.00 -0.12 0.17 -0.04 2.03 2.05 2jtoA3 PRO 12 HG3 0.00 0.14 0.11 -0.04 2.03 2.24 2jtoA3 PRO 12 HD2 0.01 0.16 0.25 -0.04 3.68 4.05 2jtoA3 PRO 12 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 2jtoA3 GLN 13 H 0.00 0.16 0.17 -0.55 8.47 8.25 2jtoA3 GLN 13 HA -0.00 0.19 0.32 -0.75 4.36 4.11 2jtoA3 GLN 13 HB2 -0.00 0.06 -0.08 -0.04 2.15 2.09 2jtoA3 GLN 13 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2jtoA3 GLN 13 HG2 -0.00 -0.03 0.09 -0.04 2.40 2.42 2jtoA3 GLN 13 HG3 -0.00 -0.09 0.01 -0.04 2.39 2.27 2jtoA3 GLN 13 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 2jtoA3 GLN 13 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 2jtoA3 SER 14 H -0.00 -0.08 -0.56 -0.55 8.46 7.28 2jtoA3 SER 14 HA -0.00 0.13 0.60 -0.75 4.49 4.46 2jtoA3 SER 14 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2jtoA3 SER 14 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 2jtoA3 ASP 15 H 0.00 0.13 -0.08 -0.55 8.40 7.90 2jtoA3 ASP 15 HA 0.00 0.08 0.49 -0.75 4.63 4.45 2jtoA3 ASP 15 HB2 0.00 -0.07 0.10 -0.04 2.71 2.70 2jtoA3 ASP 15 HB3 0.00 0.01 0.12 -0.04 2.70 2.80 2jtoA3 CYS 16 H 0.00 0.55 -0.07 -0.55 8.50 8.43 2jtoA3 CYS 16 HA 0.00 0.12 0.46 -0.75 4.58 4.41 2jtoA3 CYS 16 HB2 0.00 -0.06 -0.18 -0.04 2.97 2.69 2jtoA3 CYS 16 HB3 -0.00 -0.02 -0.26 -0.04 2.97 2.64 2jtoA3 PRO 17 HA -0.00 0.16 0.29 -0.51 4.44 4.38 2jtoA3 PRO 17 HB2 -0.00 -0.14 0.01 -0.04 2.28 2.10 2jtoA3 PRO 17 HB3 -0.00 0.13 0.09 -0.04 2.02 2.20 2jtoA3 PRO 17 HG2 -0.00 -0.14 0.04 -0.04 2.03 1.89 2jtoA3 PRO 17 HG3 -0.00 0.13 0.05 -0.04 2.03 2.17 2jtoA3 PRO 17 HD2 -0.00 0.01 0.14 -0.04 3.68 3.79 2jtoA3 PRO 17 HD3 0.00 0.33 0.22 -0.04 3.65 4.16 2jtoA3 GLN 18 H -0.01 0.20 0.19 -0.55 8.47 8.31 2jtoA3 GLN 18 HA -0.01 0.10 0.44 -0.75 4.36 4.13 2jtoA3 GLN 18 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 2jtoA3 GLN 18 HB3 -0.01 0.05 0.17 -0.04 2.02 2.20 2jtoA3 GLN 18 HG2 -0.01 0.04 0.05 -0.04 2.40 2.43 2jtoA3 GLN 18 HG3 -0.01 -0.12 0.11 -0.04 2.39 2.34 2jtoA3 GLN 18 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2jtoA3 GLN 18 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 2jtoA3 GLU 19 H -0.01 0.02 -0.38 -0.55 8.60 7.69 2jtoA3 GLU 19 HA -0.01 0.13 0.46 -0.75 4.29 4.11 2jtoA3 GLU 19 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 2jtoA3 GLU 19 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2jtoA3 GLU 19 HG2 -0.00 -0.09 -0.06 -0.04 2.34 2.14 2jtoA3 GLU 19 HG3 -0.00 0.05 -0.36 -0.04 2.34 1.98 2jtoA3 ALA 20 H -0.01 0.36 -0.31 -0.55 8.40 7.88 2jtoA3 ALA 20 HA -0.03 0.10 0.64 -0.75 4.34 4.29 2jtoA3 ALA 20 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 2jtoA3 ARG 21 H -0.02 0.27 -0.14 -0.55 8.46 8.01 2jtoA3 ARG 21 HA -0.03 0.18 0.64 -0.75 4.34 4.38 2jtoA3 ARG 21 HB2 -0.02 0.14 0.19 -0.04 1.90 2.16 2jtoA3 ARG 21 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 2jtoA3 ARG 21 HG2 -0.01 -0.04 -0.13 -0.04 1.67 1.44 2jtoA3 ARG 21 HG3 -0.02 0.14 -0.26 -0.04 1.67 1.49 2jtoA3 ARG 21 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 2jtoA3 ARG 21 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.11 2jtoA3 LEU 22 H -0.06 0.61 0.34 -0.55 8.37 8.71 2jtoA3 LEU 22 HA -0.09 0.17 0.56 -0.75 4.35 4.24 2jtoA3 LEU 22 HB2 -0.04 -0.13 -0.09 -0.04 1.64 1.34 2jtoA3 LEU 22 HB3 0.02 -0.11 0.03 -0.04 1.64 1.53 2jtoA3 LEU 22 HG -0.22 0.26 -0.07 -0.04 1.64 1.58 2jtoA3 LEU 22 HD13 -1.11 -0.03 -0.23 -0.04 0.93 -0.47 2jtoA3 LEU 22 HD23 -0.14 0.02 -0.08 -0.04 0.89 0.65 2jtoA3 SER 23 H -0.15 0.21 0.08 -0.55 8.46 8.06 2jtoA3 SER 23 HA -0.03 0.14 0.73 -0.75 4.49 4.57 2jtoA3 SER 23 HB2 -0.07 0.03 0.17 -0.04 3.95 4.03 2jtoA3 SER 23 HB3 -0.07 0.09 -0.04 -0.04 3.93 3.87 2jtoA3 TYR 24 H 0.09 0.10 -0.20 -0.55 8.29 7.74 2jtoA3 TYR 24 HA 0.01 0.20 0.48 -0.75 4.56 4.49 2jtoA3 TYR 24 HB2 -0.00 -0.08 -0.04 -0.04 3.06 2.89 2jtoA3 TYR 24 HB3 0.06 -0.09 -0.18 -0.04 2.98 2.73 2jtoA3 TYR 24 HD2 -0.08 -0.03 -0.08 -0.04 7.15 6.93 2jtoA3 TYR 24 HE2 -0.11 0.04 -0.06 -0.04 6.85 6.68 2jtoA3 GLY 25 H 0.06 0.02 -0.43 -0.55 8.43 7.54 2jtoA3 GLY 25 HA2 0.04 0.04 0.27 -0.51 4.01 3.84 2jtoA3 GLY 25 HA3 0.04 0.19 0.34 -0.51 4.01 4.07 2jtoA3 GLY 26 H 0.06 0.03 0.02 -0.55 8.43 7.99 2jtoA3 GLY 26 HA2 0.04 0.26 0.53 -0.51 4.01 4.33 2jtoA3 GLY 26 HA3 0.06 -0.28 0.30 -0.51 4.01 3.58 2jtoA3 CYS 27 H 0.03 0.22 0.06 -0.55 8.50 8.27 2jtoA3 CYS 27 HA 0.02 0.18 0.69 -0.75 4.58 4.72 2jtoA3 CYS 27 HB2 0.02 -0.06 -0.38 -0.04 2.97 2.51 2jtoA3 CYS 27 HB3 0.02 -0.00 -0.24 -0.04 2.97 2.71 2jtoA3 SER 28 H 0.02 0.18 0.05 -0.55 8.46 8.15 2jtoA3 SER 28 HA 0.01 0.11 0.27 -0.75 4.49 4.13 2jtoA3 SER 28 HB2 0.01 -0.07 0.07 -0.04 3.95 3.91 2jtoA3 SER 28 HB3 0.01 0.06 -0.00 -0.04 3.93 3.96 2jtoA3 THR 29 H 0.01 -0.04 -0.28 -0.55 8.28 7.42 2jtoA3 THR 29 HA 0.00 0.22 0.82 -0.75 4.39 4.68 2jtoA3 THR 29 HB 0.00 0.08 0.02 -0.04 4.32 4.38 2jtoA3 THR 29 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 2jtoA3 VAL 30 H 0.01 0.23 0.15 -0.55 8.24 8.07 2jtoA3 VAL 30 HA 0.00 0.16 0.76 -0.75 4.13 4.30 2jtoA3 VAL 30 HB -0.00 0.10 -0.09 -0.04 2.12 2.09 2jtoA3 VAL 30 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 2jtoA3 VAL 30 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 2jtoA3 CYS 31 H 0.00 0.30 0.18 -0.55 8.50 8.43 2jtoA3 CYS 31 HA 0.02 0.07 0.78 -0.75 4.58 4.68 2jtoA3 CYS 31 HB2 0.01 0.05 0.04 -0.04 2.97 3.04 2jtoA3 CYS 31 HB3 -0.01 0.07 -0.13 -0.04 2.97 2.85 2jtoA3 CYS 32 H 0.01 0.64 0.30 -0.55 8.50 8.90 2jtoA3 CYS 32 HA -0.04 0.30 0.78 -0.75 4.58 4.88 2jtoA3 CYS 32 HB2 0.01 -0.04 -0.05 -0.04 2.97 2.85 2jtoA3 CYS 32 HB3 0.03 0.01 0.00 -0.04 2.97 2.97 2jtoA3 ASP 33 H -0.07 0.45 0.19 -0.55 8.40 8.42 2jtoA3 ASP 33 HA -0.07 0.06 0.67 -0.75 4.63 4.54 2jtoA3 ASP 33 HB2 0.07 -0.17 0.06 -0.04 2.71 2.62 2jtoA3 ASP 33 HB3 -0.36 0.06 0.07 -0.04 2.70 2.43 2jtoA3 LEU 34 H 0.37 0.30 0.29 -0.55 8.37 8.78 2jtoA3 LEU 34 HA 0.08 0.07 0.27 -0.75 4.35 4.02 2jtoA3 LEU 34 HB2 0.08 0.10 0.20 -0.04 1.64 1.98 2jtoA3 LEU 34 HB3 0.05 -0.01 0.12 -0.04 1.64 1.76 2jtoA3 LEU 34 HG 0.16 -0.08 0.25 -0.04 1.64 1.93 2jtoA3 LEU 34 HD13 0.03 0.08 0.02 -0.04 0.93 1.02 2jtoA3 LEU 34 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 2jtoA3 SER 35 H 0.25 0.08 -0.19 -0.55 8.46 8.05 2jtoA3 SER 35 HA 0.05 0.05 0.27 -0.75 4.49 4.11 2jtoA3 SER 35 HB2 0.21 -0.03 -0.03 -0.04 3.95 4.06 2jtoA3 SER 35 HB3 0.07 0.04 -0.03 -0.04 3.93 3.97 2jtoA3 LYS 36 H 0.12 0.08 -0.39 -0.55 8.42 7.68 2jtoA3 LYS 36 HA 0.05 0.11 0.58 -0.75 4.32 4.30 2jtoA3 LYS 36 HB2 0.04 0.01 0.11 -0.04 1.87 1.98 2jtoA3 LYS 36 HB3 0.02 0.03 -0.02 -0.04 1.79 1.79 2jtoA3 LYS 36 HG2 0.06 0.03 -0.05 -0.04 1.46 1.46 2jtoA3 LYS 36 HG3 0.09 -0.10 -0.02 -0.04 1.46 1.39 2jtoA3 LYS 36 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2jtoA3 LYS 36 HD3 -0.00 0.06 0.02 -0.04 1.68 1.72 2jtoA3 LYS 36 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2jtoA3 LYS 36 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2jtoA3 LEU 37 H 0.05 0.52 -0.01 -0.55 8.37 8.39 2jtoA3 LEU 37 HA 0.02 0.01 0.42 -0.75 4.35 4.04 2jtoA3 LEU 37 HB2 0.04 0.03 0.14 -0.04 1.64 1.80 2jtoA3 LEU 37 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.56 2jtoA3 LEU 37 HG 0.02 -0.01 -0.03 -0.04 1.64 1.59 2jtoA3 LEU 37 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2jtoA3 LEU 37 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2jtoA3 THR 38 H 0.03 0.64 0.08 -0.55 8.28 8.48 2jtoA3 THR 38 HA 0.01 0.11 0.47 -0.75 4.39 4.22 2jtoA3 THR 38 HB 0.00 0.24 -0.20 -0.04 4.32 4.31 2jtoA3 THR 38 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 2jtoA3 GLY 39 H 0.00 0.19 0.03 -0.55 8.43 8.11 2jtoA3 GLY 39 HA2 0.01 0.11 0.26 -0.51 4.01 3.87 2jtoA3 GLY 39 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 2jtoA3 CYS 40 H -0.00 0.43 -0.71 -0.55 8.50 7.67 2jtoA3 CYS 40 HA -0.03 0.02 0.18 -0.75 4.58 3.99 2jtoA3 CYS 40 HB2 -0.02 0.02 0.11 -0.04 2.97 3.04 2jtoA3 CYS 40 HB3 -0.01 0.03 0.12 -0.04 2.97 3.07 2jtoA3 LYS 41 H -0.01 0.13 -0.04 -0.55 8.42 7.95 2jtoA3 LYS 41 HA 0.00 0.35 0.59 -0.75 4.32 4.51 2jtoA3 LYS 41 HB2 -0.00 0.06 0.05 -0.04 1.87 1.94 2jtoA3 LYS 41 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2jtoA3 LYS 41 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 2jtoA3 LYS 41 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2jtoA3 LYS 41 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 2jtoA3 LYS 41 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 2jtoA3 LYS 41 HE2 -0.09 0.16 0.07 -0.04 2.99 3.08 2jtoA3 LYS 41 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2jtoA3 GLY 42 H -0.00 0.03 -0.25 -0.55 8.43 7.66 2jtoA3 GLY 42 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 2jtoA3 GLY 42 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 2jtoA3 LYS 43 H -0.01 0.59 -0.30 -0.55 8.42 8.15 2jtoA3 LYS 43 HA 0.00 0.09 0.58 -0.75 4.32 4.24 2jtoA3 LYS 43 HB2 -0.02 0.13 0.01 -0.04 1.87 1.95 2jtoA3 LYS 43 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 2jtoA3 LYS 43 HG2 -0.00 -0.06 -0.03 -0.04 1.46 1.32 2jtoA3 LYS 43 HG3 -0.01 -0.11 -0.03 -0.04 1.46 1.26 2jtoA3 LYS 43 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2jtoA3 LYS 43 HD3 0.00 0.05 -0.03 -0.04 1.68 1.67 2jtoA3 LYS 43 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2jtoA3 LYS 43 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2jtoA3 GLY 44 H 0.01 0.39 -0.53 -0.55 8.43 7.75 2jtoA3 GLY 44 HA2 0.05 0.08 0.36 -0.51 4.01 3.98 2jtoA3 GLY 44 HA3 0.05 -0.01 0.59 -0.51 4.01 4.13 2jtoA3 GLY 45 H -0.00 0.19 0.15 -0.55 8.43 8.22 2jtoA3 GLY 45 HA2 -0.14 0.09 0.99 -0.51 4.01 4.44 2jtoA3 GLY 45 HA3 -0.09 0.06 0.20 -0.51 4.01 3.67 2jtoA3 GLU 46 H -0.17 0.78 0.28 -0.55 8.60 8.95 2jtoA3 GLU 46 HA 0.04 0.08 0.70 -0.75 4.29 4.35 2jtoA3 GLU 46 HB2 0.24 0.04 -0.26 -0.04 2.09 2.07 2jtoA3 GLU 46 HB3 0.28 0.02 -0.10 -0.04 1.99 2.14 2jtoA3 GLU 46 HG2 0.21 0.00 -0.07 -0.04 2.34 2.44 2jtoA3 GLU 46 HG3 0.12 0.10 -0.08 -0.04 2.34 2.44 2jtoA3 CYS 47 H 0.03 0.15 0.07 -0.55 8.50 8.20 2jtoA3 CYS 47 HA -0.02 -0.01 0.41 -0.75 4.58 4.22 2jtoA3 CYS 47 HB2 0.02 0.00 0.12 -0.04 2.97 3.08 2jtoA3 CYS 47 HB3 0.01 0.05 -0.08 -0.04 2.97 2.91 2jtoA3 ASN 48 H -0.03 0.60 0.39 -0.55 8.53 8.94 2jtoA3 ASN 48 HA 0.05 0.16 0.88 -0.75 4.76 5.09 2jtoA3 ASN 48 HB2 -0.10 0.03 0.12 -0.04 2.88 2.88 2jtoA3 ASN 48 HB3 -0.02 0.06 0.02 -0.04 2.79 2.82 2jtoA3 ASN 48 HD21 -0.06 0.28 -0.44 -0.04 7.03 6.77 2jtoA3 ASN 48 HD22 0.19 -0.05 -0.24 -0.04 7.74 7.60 2jtoA3 PRO 49 HA 0.01 0.16 0.70 -0.51 4.44 4.80 2jtoA3 PRO 49 HB2 0.01 -0.13 0.05 -0.04 2.28 2.18 2jtoA3 PRO 49 HB3 0.02 0.11 0.13 -0.04 2.02 2.24 2jtoA3 PRO 49 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 2jtoA3 PRO 49 HG3 0.04 0.09 0.06 -0.04 2.03 2.17 2jtoA3 PRO 49 HD2 0.06 0.11 0.24 -0.04 3.68 4.05 2jtoA3 PRO 49 HD3 0.05 0.20 0.16 -0.04 3.65 4.02 2jtoA3 LEU 50 H -0.00 0.27 0.14 -0.55 8.37 8.23 2jtoA3 LEU 50 HA -0.01 0.13 0.35 -0.75 4.35 4.06 2jtoA3 LEU 50 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 2jtoA3 LEU 50 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2jtoA3 LEU 50 HG -0.01 0.12 -0.14 -0.04 1.64 1.58 2jtoA3 LEU 50 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2jtoA3 LEU 50 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.62 2jtoA3 ASP 51 H 0.01 -0.01 -0.42 -0.55 8.40 7.42 2jtoA3 ASP 51 HA 0.01 0.10 0.52 -0.75 4.63 4.50 2jtoA3 ASP 51 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2jtoA3 ASP 51 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.64 2jtoA3 ARG 52 H 0.01 0.46 -0.38 -0.55 8.46 7.99 2jtoA3 ARG 52 HA 0.04 0.04 0.68 -0.75 4.34 4.34 2jtoA3 ARG 52 HB2 0.06 -0.08 0.04 -0.04 1.90 1.87 2jtoA3 ARG 52 HB3 0.02 0.13 0.06 -0.04 1.80 1.97 2jtoA3 ARG 52 HG2 0.14 -0.03 -0.12 -0.04 1.67 1.62 2jtoA3 ARG 52 HG3 0.07 0.11 -0.43 -0.04 1.67 1.38 2jtoA3 ARG 52 HD2 0.21 0.03 -0.03 -0.04 3.22 3.40 2jtoA3 ARG 52 HD3 0.09 -0.02 0.03 -0.04 3.22 3.28 2jtoA3 GLN 53 H 0.03 0.13 0.12 -0.55 8.47 8.21 2jtoA3 GLN 53 HA -0.02 0.10 0.57 -0.75 4.36 4.25 2jtoA3 GLN 53 HB2 0.02 -0.03 0.15 -0.04 2.15 2.25 2jtoA3 GLN 53 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 2jtoA3 GLN 53 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2jtoA3 GLN 53 HG3 0.00 0.06 -0.08 -0.04 2.39 2.33 2jtoA3 GLN 53 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 2jtoA3 GLN 53 HE22 0.02 0.01 0.06 -0.04 7.69 7.74 2jtoA3 CYS 54 H -0.06 0.32 0.21 -0.55 8.50 8.42 2jtoA3 CYS 54 HA -0.09 0.08 0.34 -0.75 4.58 4.15 2jtoA3 CYS 54 HB2 -0.42 -0.02 0.06 -0.04 2.97 2.55 2jtoA3 CYS 54 HB3 -0.25 0.15 0.08 -0.04 2.97 2.91 2jtoA3 LYS 55 H -0.19 0.25 0.15 -0.55 8.42 8.07 2jtoA3 LYS 55 HA -0.09 0.11 0.85 -0.75 4.32 4.43 2jtoA3 LYS 55 HB2 -0.09 0.02 0.12 -0.04 1.87 1.89 2jtoA3 LYS 55 HB3 -0.14 0.02 0.21 -0.04 1.79 1.85 2jtoA3 LYS 55 HG2 -0.08 -0.02 -0.20 -0.04 1.46 1.12 2jtoA3 LYS 55 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 2jtoA3 LYS 55 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.56 2jtoA3 LYS 55 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 2jtoA3 LYS 55 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2jtoA3 LYS 55 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 2jtoA3 GLU 56 H -0.09 0.27 0.10 -0.55 8.60 8.34 2jtoA3 GLU 56 HA -0.12 0.27 0.92 -0.75 4.29 4.61 2jtoA3 GLU 56 HB2 -0.08 -0.03 -0.21 -0.04 2.09 1.72 2jtoA3 GLU 56 HB3 -0.12 0.02 -0.47 -0.04 1.99 1.38 2jtoA3 GLU 56 HG2 -0.05 -0.07 -0.07 -0.04 2.34 2.10 2jtoA3 GLU 56 HG3 -0.06 0.00 -0.15 -0.04 2.34 2.10 2jtoA3 LEU 57 H -0.07 0.29 0.15 -0.55 8.37 8.20 2jtoA3 LEU 57 HA -0.04 0.18 0.84 -0.75 4.35 4.58 2jtoA3 LEU 57 HB2 -0.04 0.14 0.05 -0.04 1.64 1.75 2jtoA3 LEU 57 HB3 -0.04 0.01 0.14 -0.04 1.64 1.71 2jtoA3 LEU 57 HG -0.02 -0.40 -0.07 -0.04 1.64 1.11 2jtoA3 LEU 57 HD13 -0.02 0.02 0.10 -0.04 0.93 0.98 2jtoA3 LEU 57 HD23 -0.02 0.05 -0.01 -0.04 0.89 0.87 2jtoA3 GLN 58 H -0.03 0.26 0.19 -0.55 8.47 8.35 2jtoA3 GLN 58 HA -0.02 0.11 0.45 -0.75 4.36 4.14 2jtoA3 GLN 58 HB2 -0.01 0.06 0.05 -0.04 2.15 2.21 2jtoA3 GLN 58 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 2jtoA3 GLN 58 HG2 -0.02 -0.02 0.14 -0.04 2.40 2.46 2jtoA3 GLN 58 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 2jtoA3 GLN 58 HE21 -0.01 0.00 0.05 -0.04 6.97 6.97 2jtoA3 GLN 58 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 2jtoA3 ALA 59 H -0.02 0.08 -0.16 -0.55 8.40 7.75 2jtoA3 ALA 59 HA -0.01 0.16 0.50 -0.75 4.34 4.24 2jtoA3 ALA 59 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 2jtoA3 GLU 60 H -0.02 0.11 -0.37 -0.55 8.60 7.77 2jtoA3 GLU 60 HA -0.02 0.05 0.46 -0.75 4.29 4.04 2jtoA3 GLU 60 HB2 -0.04 0.11 0.16 -0.04 2.09 2.28 2jtoA3 GLU 60 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 2jtoA3 GLU 60 HG2 -0.02 -0.09 -0.19 -0.04 2.34 2.00 2jtoA3 GLU 60 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.13 2jtoA3 SER 61 H -0.03 0.55 -0.04 -0.55 8.46 8.40 2jtoA3 SER 61 HA -0.03 -0.19 0.43 -0.75 4.49 3.95 2jtoA3 SER 61 HB2 -0.02 0.16 0.21 -0.04 3.95 4.25 2jtoA3 SER 61 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.96 2jtoA3 ALA 62 H -0.01 0.20 -0.60 -0.55 8.40 7.44 2jtoA3 ALA 62 HA -0.00 0.06 0.39 -0.75 4.34 4.04 2jtoA3 ALA 62 HB3 -0.00 0.04 0.05 -0.04 1.41 1.45 2jtoA3 SER 63 H -0.01 0.34 -0.29 -0.55 8.46 7.96 2jtoA3 SER 63 HA 0.01 0.01 0.30 -0.75 4.49 4.06 2jtoA3 SER 63 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 2jtoA3 SER 63 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 2jtoA3 CYS 64 H -0.01 0.16 -0.28 -0.55 8.50 7.82 2jtoA3 CYS 64 HA 0.00 0.04 0.48 -0.75 4.58 4.35 2jtoA3 CYS 64 HB2 -0.01 0.17 -0.16 -0.04 2.97 2.93 2jtoA3 CYS 64 HB3 -0.00 -0.02 -0.17 -0.04 2.97 2.73 2jtoA3 GLY 65 H -0.00 0.42 -0.08 -0.55 8.43 8.22 2jtoA3 GLY 65 HA2 -0.00 0.07 0.23 -0.51 4.01 3.80 2jtoA3 GLY 65 HA3 0.00 0.09 0.78 -0.51 4.01 4.37 2jtoA3 LYS 66 H 0.00 0.15 0.16 -0.55 8.42 8.18 2jtoA3 LYS 66 HA -0.00 0.12 0.78 -0.75 4.32 4.46 2jtoA3 LYS 66 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 2jtoA3 LYS 66 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.78 2jtoA3 LYS 66 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.42 2jtoA3 LYS 66 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2jtoA3 LYS 66 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2jtoA3 LYS 66 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 2jtoA3 LYS 66 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2jtoA3 LYS 66 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2jtoA3 GLY 67 H -0.00 0.15 0.15 -0.55 8.43 8.19 2jtoA3 GLY 67 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 2jtoA3 GLY 67 HA3 -0.00 0.10 0.52 -0.51 4.01 4.12 2jtoA3 GLN 68 H -0.01 0.25 -0.43 -0.55 8.47 7.74 2jtoA3 GLN 68 HA -0.01 0.09 0.70 -0.75 4.36 4.39 2jtoA3 GLN 68 HB2 -0.00 0.04 -0.41 -0.04 2.15 1.73 2jtoA3 GLN 68 HB3 -0.00 -0.05 -0.19 -0.04 2.02 1.73 2jtoA3 GLN 68 HG2 0.00 0.03 -0.60 -0.04 2.40 1.79 2jtoA3 GLN 68 HG3 0.00 0.03 -0.24 -0.04 2.39 2.14 2jtoA3 GLN 68 HE21 0.02 0.01 -0.28 -0.04 6.97 6.67 2jtoA3 GLN 68 HE22 0.01 -0.01 -0.18 -0.04 7.69 7.47 2jtoA3 LYS 69 H -0.02 0.80 0.19 -0.55 8.42 8.84 2jtoA3 LYS 69 HA -0.03 0.05 0.73 -0.75 4.32 4.31 2jtoA3 LYS 69 HB2 -0.04 0.08 -0.14 -0.04 1.87 1.73 2jtoA3 LYS 69 HB3 -0.06 -0.01 -0.19 -0.04 1.79 1.50 2jtoA3 LYS 69 HG2 -0.02 0.05 -0.37 -0.04 1.46 1.08 2jtoA3 LYS 69 HG3 -0.03 0.02 -0.13 -0.04 1.46 1.28 2jtoA3 LYS 69 HD2 -0.04 -0.01 -0.11 -0.04 1.69 1.49 2jtoA3 LYS 69 HD3 -0.03 -0.05 0.06 -0.04 1.68 1.61 2jtoA3 LYS 69 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2jtoA3 LYS 69 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 2jtoA3 CYS 70 H -0.05 0.10 -0.03 -0.55 8.50 7.98 2jtoA3 CYS 70 HA -0.07 0.14 0.46 -0.75 4.58 4.36 2jtoA3 CYS 70 HB2 -0.04 0.08 -0.18 -0.04 2.97 2.79 2jtoA3 CYS 70 HB3 -0.06 -0.17 -0.15 -0.04 2.97 2.55 2jtoA3 CYS 71 H -0.19 0.62 0.32 -0.55 8.50 8.71 2jtoA3 CYS 71 HA -0.25 0.23 0.72 -0.75 4.58 4.52 2jtoA3 CYS 71 HB2 -0.46 0.04 0.01 -0.04 2.97 2.52 2jtoA3 CYS 71 HB3 -0.70 0.05 -0.11 -0.04 2.97 2.17 2jtoA3 VAL 72 H -0.36 0.51 0.28 -0.55 8.24 8.13 2jtoA3 VAL 72 HA -0.27 0.10 0.79 -0.75 4.13 4.00 2jtoA3 VAL 72 HB -0.17 -0.04 0.08 -0.04 2.12 1.95 2jtoA3 VAL 72 HG13 -0.06 0.03 -0.07 -0.04 0.97 0.83 2jtoA3 VAL 72 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.68 2jtoA3 TRP 73 H -0.05 0.49 0.33 -0.55 7.97 8.19 2jtoA3 TRP 73 HA -0.08 0.12 0.83 -0.75 4.62 4.73 2jtoA3 TRP 73 HB2 -0.01 0.08 0.18 -0.04 3.23 3.43 2jtoA3 TRP 73 HB3 -0.01 -0.04 -0.04 -0.04 3.23 3.10 2jtoA3 TRP 73 HD1 -0.01 0.03 -0.10 -0.04 7.22 7.11 2jtoA3 TRP 73 HE1 -0.01 -0.02 -0.12 -0.04 10.20 10.01 2jtoA3 TRP 73 HE3 -0.05 0.01 0.07 -0.04 7.59 7.58 2jtoA3 TRP 73 HZ2 -0.01 -0.01 -0.10 -0.04 7.44 7.29 2jtoA3 TRP 73 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.07 2jtoA3 TRP 73 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.09 2jtoA3 LEU 74 H 0.19 0.24 0.24 -0.55 8.37 8.50 2jtoA3 LEU 74 HA 0.18 -0.04 0.55 -0.75 4.35 4.29 2jtoA3 LEU 74 HB2 0.08 0.09 0.23 -0.04 1.64 2.00 2jtoA3 LEU 74 HB3 0.08 0.07 0.03 -0.04 1.64 1.79 2jtoA3 LEU 74 HG 0.10 -0.03 0.09 -0.04 1.64 1.77 2jtoA3 LEU 74 HD13 0.11 -0.01 0.12 -0.04 0.93 1.11 2jtoA3 LEU 74 HD23 0.05 0.00 0.02 -0.04 0.89 0.93 2jtoA3 HIS 75 H 0.32 0.05 0.14 -0.55 8.41 8.37 2jtoA3 HIS 75 HA 0.04 0.15 0.32 -0.75 4.63 4.39 2jtoA3 HIS 75 HB2 0.03 -0.03 0.10 -0.04 3.26 3.33 2jtoA3 HIS 75 HB3 0.03 -0.00 0.08 -0.04 3.20 3.26 2jtoA3 HIS 75 HD2 0.04 -0.03 0.03 -0.04 6.97 6.96 2jtoA3 HIS 75 HE1 0.07 -0.01 0.03 -0.04 7.75 7.80