============================================================================= 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 -7.431 -5.430 3.441 -99.200 -91.000 TYR 24 0.840 -11.384 -6.557 5.322 -99.200 -91.000 TRP 73 1.040 10.536 -2.655 7.182 -99.200 -91.000 TRP6 73 1.020 12.898 -2.280 6.963 -99.200 -91.000 HIS 75 0.900 7.762 -13.308 10.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtoA4 ASN 1 HA 0.04 -0.03 0.30 -0.75 4.76 4.32 2jtoA4 ASN 1 HB2 0.03 -0.17 -0.06 -0.04 2.88 2.64 2jtoA4 ASN 1 HB3 0.03 0.03 0.05 -0.04 2.79 2.85 2jtoA4 ASN 1 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 2jtoA4 ASN 1 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 2jtoA4 GLU 2 H 0.07 0.17 0.02 -0.55 8.60 8.31 2jtoA4 GLU 2 HA 0.07 0.23 0.71 -0.75 4.29 4.55 2jtoA4 GLU 2 HB2 0.24 -0.04 0.02 -0.04 2.09 2.27 2jtoA4 GLU 2 HB3 0.19 -0.01 0.06 -0.04 1.99 2.19 2jtoA4 GLU 2 HG2 0.08 0.06 -0.01 -0.04 2.34 2.43 2jtoA4 GLU 2 HG3 0.09 0.04 0.04 -0.04 2.34 2.47 2jtoA4 CYS 3 H 0.08 0.05 -0.00 -0.55 8.50 8.09 2jtoA4 CYS 3 HA -0.08 0.07 0.29 -0.75 4.58 4.10 2jtoA4 CYS 3 HB2 0.05 0.20 0.06 -0.04 2.97 3.23 2jtoA4 CYS 3 HB3 0.08 0.06 -0.19 -0.04 2.97 2.87 2jtoA4 VAL 4 H 0.03 0.16 -0.13 -0.55 8.24 7.75 2jtoA4 VAL 4 HA -0.01 0.11 0.42 -0.75 4.13 3.90 2jtoA4 VAL 4 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2jtoA4 VAL 4 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2jtoA4 VAL 4 HG23 -0.01 0.02 0.01 -0.04 0.95 0.94 2jtoA4 SER 5 H 0.01 0.06 -0.63 -0.55 8.46 7.35 2jtoA4 SER 5 HA -0.01 0.05 0.30 -0.75 4.49 4.08 2jtoA4 SER 5 HB2 0.03 0.14 0.13 -0.04 3.95 4.21 2jtoA4 SER 5 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2jtoA4 LYS 6 H -0.06 0.31 -0.33 -0.55 8.42 7.79 2jtoA4 LYS 6 HA -0.11 0.15 0.82 -0.75 4.32 4.43 2jtoA4 LYS 6 HB2 -0.12 0.04 0.10 -0.04 1.87 1.84 2jtoA4 LYS 6 HB3 -0.31 -0.06 0.02 -0.04 1.79 1.40 2jtoA4 LYS 6 HG2 0.05 0.02 -0.10 -0.04 1.46 1.39 2jtoA4 LYS 6 HG3 0.12 -0.09 -0.02 -0.04 1.46 1.42 2jtoA4 LYS 6 HD2 -0.01 0.08 0.09 -0.04 1.69 1.82 2jtoA4 LYS 6 HD3 0.11 -0.01 -0.01 -0.04 1.68 1.72 2jtoA4 LYS 6 HE2 0.13 0.00 0.01 -0.04 2.99 3.09 2jtoA4 LYS 6 HE3 0.34 -0.05 -0.01 -0.04 2.99 3.23 2jtoA4 GLY 7 H -0.14 0.19 -0.22 -0.55 8.43 7.71 2jtoA4 GLY 7 HA2 -0.13 0.06 0.32 -0.51 4.01 3.75 2jtoA4 GLY 7 HA3 -0.24 0.11 0.58 -0.51 4.01 3.96 2jtoA4 PHE 8 H -0.08 0.38 -0.01 -0.55 8.34 8.07 2jtoA4 PHE 8 HA -0.06 0.07 0.78 -0.75 4.62 4.66 2jtoA4 PHE 8 HB2 -0.18 -0.12 -0.06 -0.04 3.15 2.76 2jtoA4 PHE 8 HB3 -0.07 0.06 0.01 -0.04 3.06 3.02 2jtoA4 PHE 8 HD2 -0.38 -0.05 0.11 -0.04 7.28 6.92 2jtoA4 PHE 8 HE2 -0.37 -0.04 -0.02 -0.04 7.38 6.90 2jtoA4 PHE 8 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 2jtoA4 GLY 9 H 0.19 0.34 0.22 -0.55 8.43 8.64 2jtoA4 GLY 9 HA2 0.05 0.15 0.81 -0.51 4.01 4.51 2jtoA4 GLY 9 HA3 0.05 0.06 0.24 -0.51 4.01 3.86 2jtoA4 CYS 10 H 0.04 0.20 0.16 -0.55 8.50 8.35 2jtoA4 CYS 10 HA 0.03 0.11 0.83 -0.75 4.58 4.79 2jtoA4 CYS 10 HB2 0.02 0.06 0.19 -0.04 2.97 3.20 2jtoA4 CYS 10 HB3 0.02 -0.14 0.05 -0.04 2.97 2.86 2jtoA4 LEU 11 H 0.02 0.62 0.36 -0.55 8.37 8.82 2jtoA4 LEU 11 HA 0.01 0.18 0.78 -0.75 4.35 4.56 2jtoA4 LEU 11 HB2 0.02 -0.03 -0.11 -0.04 1.64 1.47 2jtoA4 LEU 11 HB3 0.01 0.03 -0.08 -0.04 1.64 1.56 2jtoA4 LEU 11 HG 0.02 -0.05 -0.59 -0.04 1.64 0.98 2jtoA4 LEU 11 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 2jtoA4 LEU 11 HD23 0.01 0.05 0.04 -0.04 0.89 0.95 2jtoA4 PRO 12 HA 0.01 0.03 0.50 -0.51 4.44 4.46 2jtoA4 PRO 12 HB2 0.00 -0.06 0.05 -0.04 2.28 2.23 2jtoA4 PRO 12 HB3 0.01 0.11 0.13 -0.04 2.02 2.22 2jtoA4 PRO 12 HG2 0.01 -0.11 0.15 -0.04 2.03 2.04 2jtoA4 PRO 12 HG3 0.01 0.15 0.10 -0.04 2.03 2.24 2jtoA4 PRO 12 HD2 0.01 0.15 0.22 -0.04 3.68 4.02 2jtoA4 PRO 12 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2jtoA4 GLN 13 H 0.00 0.17 0.15 -0.55 8.47 8.24 2jtoA4 GLN 13 HA 0.00 0.16 0.31 -0.75 4.36 4.07 2jtoA4 GLN 13 HB2 0.00 -0.05 0.01 -0.04 2.15 2.07 2jtoA4 GLN 13 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 2jtoA4 GLN 13 HG2 -0.00 0.05 0.00 -0.04 2.40 2.41 2jtoA4 GLN 13 HG3 -0.00 0.02 0.00 -0.04 2.39 2.37 2jtoA4 GLN 13 HE21 -0.00 0.04 -0.08 -0.04 6.97 6.89 2jtoA4 GLN 13 HE22 0.00 0.08 -0.08 -0.04 7.69 7.65 2jtoA4 SER 14 H 0.00 -0.07 -0.50 -0.55 8.46 7.35 2jtoA4 SER 14 HA 0.00 0.12 0.58 -0.75 4.49 4.44 2jtoA4 SER 14 HB2 0.00 -0.10 0.03 -0.04 3.95 3.85 2jtoA4 SER 14 HB3 0.00 0.06 -0.08 -0.04 3.93 3.87 2jtoA4 ASP 15 H 0.00 0.16 -0.12 -0.55 8.40 7.89 2jtoA4 ASP 15 HA 0.01 0.08 0.48 -0.75 4.63 4.44 2jtoA4 ASP 15 HB2 0.01 -0.06 0.09 -0.04 2.71 2.70 2jtoA4 ASP 15 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 2jtoA4 CYS 16 H 0.01 0.52 -0.16 -0.55 8.50 8.32 2jtoA4 CYS 16 HA 0.01 0.12 0.49 -0.75 4.58 4.44 2jtoA4 CYS 16 HB2 0.01 -0.07 -0.25 -0.04 2.97 2.62 2jtoA4 CYS 16 HB3 0.00 -0.03 -0.19 -0.04 2.97 2.70 2jtoA4 PRO 17 HA 0.00 0.16 0.30 -0.51 4.44 4.39 2jtoA4 PRO 17 HB2 0.00 -0.14 0.03 -0.04 2.28 2.13 2jtoA4 PRO 17 HB3 0.00 0.15 0.11 -0.04 2.02 2.24 2jtoA4 PRO 17 HG2 0.01 -0.21 0.11 -0.04 2.03 1.90 2jtoA4 PRO 17 HG3 0.01 0.14 0.07 -0.04 2.03 2.21 2jtoA4 PRO 17 HD2 0.01 -0.01 0.17 -0.04 3.68 3.81 2jtoA4 PRO 17 HD3 0.01 0.35 0.25 -0.04 3.65 4.23 2jtoA4 GLN 18 H -0.00 0.20 0.20 -0.55 8.47 8.32 2jtoA4 GLN 18 HA -0.01 0.10 0.39 -0.75 4.36 4.09 2jtoA4 GLN 18 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 2jtoA4 GLN 18 HB3 -0.00 0.04 0.16 -0.04 2.02 2.18 2jtoA4 GLN 18 HG2 -0.00 -0.02 0.10 -0.04 2.40 2.44 2jtoA4 GLN 18 HG3 -0.00 0.02 -0.11 -0.04 2.39 2.25 2jtoA4 GLN 18 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 2jtoA4 GLN 18 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 2jtoA4 GLU 19 H -0.00 -0.05 -0.61 -0.55 8.60 7.39 2jtoA4 GLU 19 HA -0.01 0.16 0.59 -0.75 4.29 4.28 2jtoA4 GLU 19 HB2 0.00 0.04 0.04 -0.04 2.09 2.13 2jtoA4 GLU 19 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2jtoA4 GLU 19 HG2 0.01 -0.12 -0.04 -0.04 2.34 2.15 2jtoA4 GLU 19 HG3 0.01 0.05 -0.36 -0.04 2.34 2.00 2jtoA4 ALA 20 H 0.00 0.28 -0.08 -0.55 8.40 8.05 2jtoA4 ALA 20 HA 0.01 0.09 0.67 -0.75 4.34 4.36 2jtoA4 ALA 20 HB3 0.02 -0.06 0.09 -0.04 1.41 1.42 2jtoA4 ARG 21 H -0.01 0.32 -0.19 -0.55 8.46 8.03 2jtoA4 ARG 21 HA -0.02 0.16 0.52 -0.75 4.34 4.24 2jtoA4 ARG 21 HB2 -0.02 0.11 0.07 -0.04 1.90 2.02 2jtoA4 ARG 21 HB3 -0.02 -0.02 -0.00 -0.04 1.80 1.72 2jtoA4 ARG 21 HG2 -0.01 -0.06 -0.15 -0.04 1.67 1.41 2jtoA4 ARG 21 HG3 -0.01 0.12 -0.32 -0.04 1.67 1.42 2jtoA4 ARG 21 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2jtoA4 ARG 21 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.08 2jtoA4 LEU 22 H -0.05 0.47 0.32 -0.55 8.37 8.57 2jtoA4 LEU 22 HA -0.10 0.25 0.74 -0.75 4.35 4.48 2jtoA4 LEU 22 HB2 0.01 -0.19 -0.04 -0.04 1.64 1.38 2jtoA4 LEU 22 HB3 -0.14 -0.08 0.08 -0.04 1.64 1.46 2jtoA4 LEU 22 HG -0.13 0.36 -0.11 -0.04 1.64 1.72 2jtoA4 LEU 22 HD13 -0.80 -0.06 -0.31 -0.04 0.93 -0.29 2jtoA4 LEU 22 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.68 2jtoA4 SER 23 H -0.27 0.21 0.08 -0.55 8.46 7.95 2jtoA4 SER 23 HA -0.07 0.17 0.81 -0.75 4.49 4.65 2jtoA4 SER 23 HB2 -0.11 0.05 -0.04 -0.04 3.95 3.81 2jtoA4 SER 23 HB3 -0.16 0.04 0.10 -0.04 3.93 3.87 2jtoA4 TYR 24 H -0.02 0.09 -0.22 -0.55 8.29 7.60 2jtoA4 TYR 24 HA -0.02 0.21 0.44 -0.75 4.56 4.43 2jtoA4 TYR 24 HB2 -0.08 -0.09 -0.06 -0.04 3.06 2.79 2jtoA4 TYR 24 HB3 0.01 -0.10 -0.20 -0.04 2.98 2.66 2jtoA4 TYR 24 HD2 -0.18 -0.03 -0.09 -0.04 7.15 6.82 2jtoA4 TYR 24 HE2 -0.32 0.05 -0.06 -0.04 6.85 6.48 2jtoA4 GLY 25 H 0.04 0.04 -0.42 -0.55 8.43 7.54 2jtoA4 GLY 25 HA2 0.02 0.05 0.26 -0.51 4.01 3.84 2jtoA4 GLY 25 HA3 0.03 0.17 0.27 -0.51 4.01 3.97 2jtoA4 GLY 26 H 0.06 0.02 -0.19 -0.55 8.43 7.78 2jtoA4 GLY 26 HA2 0.04 0.33 0.71 -0.51 4.01 4.58 2jtoA4 GLY 26 HA3 0.06 -0.37 0.34 -0.51 4.01 3.54 2jtoA4 CYS 27 H 0.03 0.31 -0.07 -0.55 8.50 8.22 2jtoA4 CYS 27 HA 0.02 0.16 0.61 -0.75 4.58 4.62 2jtoA4 CYS 27 HB2 0.02 -0.07 -0.45 -0.04 2.97 2.43 2jtoA4 CYS 27 HB3 0.02 -0.03 -0.24 -0.04 2.97 2.68 2jtoA4 SER 28 H 0.02 0.15 0.04 -0.55 8.46 8.12 2jtoA4 SER 28 HA 0.01 0.12 0.30 -0.75 4.49 4.17 2jtoA4 SER 28 HB2 0.01 -0.07 0.08 -0.04 3.95 3.92 2jtoA4 SER 28 HB3 0.01 0.06 -0.02 -0.04 3.93 3.93 2jtoA4 THR 29 H 0.01 -0.03 -0.23 -0.55 8.28 7.48 2jtoA4 THR 29 HA 0.01 0.24 0.82 -0.75 4.39 4.70 2jtoA4 THR 29 HB 0.00 -0.10 0.10 -0.04 4.32 4.29 2jtoA4 THR 29 HG23 0.01 0.00 -0.10 -0.04 1.22 1.08 2jtoA4 VAL 30 H 0.01 0.28 0.11 -0.55 8.24 8.09 2jtoA4 VAL 30 HA 0.00 0.14 0.64 -0.75 4.13 4.16 2jtoA4 VAL 30 HB -0.00 0.03 -0.17 -0.04 2.12 1.94 2jtoA4 VAL 30 HG13 0.00 -0.05 -0.18 -0.04 0.97 0.70 2jtoA4 VAL 30 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 2jtoA4 CYS 31 H 0.00 0.23 0.14 -0.55 8.50 8.32 2jtoA4 CYS 31 HA 0.02 0.11 0.75 -0.75 4.58 4.70 2jtoA4 CYS 31 HB2 0.03 -0.12 0.02 -0.04 2.97 2.86 2jtoA4 CYS 31 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.91 2jtoA4 CYS 32 H 0.03 0.62 0.30 -0.55 8.50 8.90 2jtoA4 CYS 32 HA -0.00 0.23 0.71 -0.75 4.58 4.76 2jtoA4 CYS 32 HB2 0.02 -0.02 -0.06 -0.04 2.97 2.88 2jtoA4 CYS 32 HB3 0.05 -0.02 -0.06 -0.04 2.97 2.90 2jtoA4 ASP 33 H 0.03 0.32 0.14 -0.55 8.40 8.33 2jtoA4 ASP 33 HA 0.34 0.09 0.68 -0.75 4.63 4.99 2jtoA4 ASP 33 HB2 0.02 0.22 0.15 -0.04 2.71 3.07 2jtoA4 ASP 33 HB3 0.08 -0.04 0.27 -0.04 2.70 2.97 2jtoA4 LEU 34 H 0.32 0.30 0.25 -0.55 8.37 8.70 2jtoA4 LEU 34 HA 0.06 0.04 0.36 -0.75 4.35 4.06 2jtoA4 LEU 34 HB2 0.00 0.15 0.00 -0.04 1.64 1.75 2jtoA4 LEU 34 HB3 0.01 -0.09 0.02 -0.04 1.64 1.55 2jtoA4 LEU 34 HG 0.12 -0.06 0.14 -0.04 1.64 1.80 2jtoA4 LEU 34 HD13 -0.02 0.08 -0.05 -0.04 0.93 0.90 2jtoA4 LEU 34 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2jtoA4 SER 35 H 0.14 0.00 -0.40 -0.55 8.46 7.66 2jtoA4 SER 35 HA 0.03 0.10 0.55 -0.75 4.49 4.41 2jtoA4 SER 35 HB2 0.06 0.04 0.07 -0.04 3.95 4.07 2jtoA4 SER 35 HB3 0.11 -0.05 0.01 -0.04 3.93 3.96 2jtoA4 LYS 36 H 0.08 0.05 -0.15 -0.55 8.42 7.85 2jtoA4 LYS 36 HA 0.03 0.17 0.71 -0.75 4.32 4.48 2jtoA4 LYS 36 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 2jtoA4 LYS 36 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 2jtoA4 LYS 36 HG2 0.04 0.05 -0.06 -0.04 1.46 1.45 2jtoA4 LYS 36 HG3 0.07 -0.09 0.00 -0.04 1.46 1.40 2jtoA4 LYS 36 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 2jtoA4 LYS 36 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 2jtoA4 LYS 36 HE2 0.05 -0.09 0.04 -0.04 2.99 2.96 2jtoA4 LYS 36 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.87 2jtoA4 LEU 37 H 0.05 0.39 0.06 -0.55 8.37 8.33 2jtoA4 LEU 37 HA 0.02 0.08 0.54 -0.75 4.35 4.24 2jtoA4 LEU 37 HB2 0.04 -0.02 0.00 -0.04 1.64 1.63 2jtoA4 LEU 37 HB3 0.02 -0.00 -0.11 -0.04 1.64 1.51 2jtoA4 LEU 37 HG 0.03 -0.03 -0.09 -0.04 1.64 1.51 2jtoA4 LEU 37 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2jtoA4 LEU 37 HD23 0.03 -0.05 -0.03 -0.04 0.89 0.80 2jtoA4 THR 38 H 0.03 0.30 -0.10 -0.55 8.28 7.96 2jtoA4 THR 38 HA 0.00 0.18 0.68 -0.75 4.39 4.51 2jtoA4 THR 38 HB -0.00 -0.27 0.19 -0.04 4.32 4.20 2jtoA4 THR 38 HG23 0.01 0.02 -0.21 -0.04 1.22 0.99 2jtoA4 GLY 39 H -0.01 -0.00 0.15 -0.55 8.43 8.03 2jtoA4 GLY 39 HA2 -0.00 0.30 0.85 -0.51 4.01 4.65 2jtoA4 GLY 39 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 2jtoA4 CYS 40 H -0.03 0.07 0.15 -0.55 8.50 8.14 2jtoA4 CYS 40 HA -0.05 0.10 0.23 -0.75 4.58 4.10 2jtoA4 CYS 40 HB2 -0.04 -0.04 0.16 -0.04 2.97 3.01 2jtoA4 CYS 40 HB3 -0.04 0.02 0.03 -0.04 2.97 2.94 2jtoA4 LYS 41 H -0.03 0.02 -0.27 -0.55 8.42 7.59 2jtoA4 LYS 41 HA -0.03 0.18 0.40 -0.75 4.32 4.11 2jtoA4 LYS 41 HB2 -0.02 -0.04 -0.08 -0.04 1.87 1.68 2jtoA4 LYS 41 HB3 -0.05 0.14 -0.05 -0.04 1.79 1.79 2jtoA4 LYS 41 HG2 -0.02 -0.12 -0.03 -0.04 1.46 1.24 2jtoA4 LYS 41 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.36 2jtoA4 LYS 41 HD2 -0.03 0.09 -0.03 -0.04 1.69 1.69 2jtoA4 LYS 41 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.55 2jtoA4 LYS 41 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.80 2jtoA4 LYS 41 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2jtoA4 GLY 42 H -0.02 0.06 -0.40 -0.55 8.43 7.52 2jtoA4 GLY 42 HA2 -0.04 0.03 0.39 -0.51 4.01 3.87 2jtoA4 GLY 42 HA3 -0.01 0.07 0.29 -0.51 4.01 3.84 2jtoA4 LYS 43 H -0.02 0.48 -0.29 -0.55 8.42 8.04 2jtoA4 LYS 43 HA -0.00 0.08 0.53 -0.75 4.32 4.17 2jtoA4 LYS 43 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.79 2jtoA4 LYS 43 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.83 2jtoA4 LYS 43 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 2jtoA4 LYS 43 HG3 -0.02 0.11 -0.11 -0.04 1.46 1.40 2jtoA4 LYS 43 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.49 2jtoA4 LYS 43 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2jtoA4 LYS 43 HE2 -0.02 -0.07 -0.09 -0.04 2.99 2.77 2jtoA4 LYS 43 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 2jtoA4 GLY 44 H -0.02 0.37 -0.69 -0.55 8.43 7.54 2jtoA4 GLY 44 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 2jtoA4 GLY 44 HA3 0.03 0.03 0.41 -0.51 4.01 3.97 2jtoA4 GLY 45 H -0.03 0.38 0.01 -0.55 8.43 8.25 2jtoA4 GLY 45 HA2 -0.16 -0.10 0.83 -0.51 4.01 4.07 2jtoA4 GLY 45 HA3 -0.13 0.02 0.32 -0.51 4.01 3.72 2jtoA4 GLU 46 H -0.25 0.64 0.20 -0.55 8.60 8.64 2jtoA4 GLU 46 HA 0.04 0.14 0.81 -0.75 4.29 4.52 2jtoA4 GLU 46 HB2 0.35 0.06 -0.24 -0.04 2.09 2.22 2jtoA4 GLU 46 HB3 0.36 -0.04 -0.11 -0.04 1.99 2.16 2jtoA4 GLU 46 HG2 0.22 -0.01 -0.05 -0.04 2.34 2.46 2jtoA4 GLU 46 HG3 0.12 0.12 -0.01 -0.04 2.34 2.53 2jtoA4 CYS 47 H 0.03 0.16 0.14 -0.55 8.50 8.28 2jtoA4 CYS 47 HA -0.02 0.12 0.77 -0.75 4.58 4.70 2jtoA4 CYS 47 HB2 0.00 -0.04 0.10 -0.04 2.97 2.99 2jtoA4 CYS 47 HB3 0.01 -0.01 0.08 -0.04 2.97 3.01 2jtoA4 ASN 48 H -0.01 0.77 0.38 -0.55 8.53 9.12 2jtoA4 ASN 48 HA 0.04 0.17 0.83 -0.75 4.76 5.05 2jtoA4 ASN 48 HB2 -0.02 -0.09 -0.10 -0.04 2.88 2.64 2jtoA4 ASN 48 HB3 0.04 0.07 -0.04 -0.04 2.79 2.82 2jtoA4 ASN 48 HD21 0.00 -0.02 -0.77 -0.04 7.03 6.20 2jtoA4 ASN 48 HD22 0.23 -0.01 -0.35 -0.04 7.74 7.57 2jtoA4 PRO 49 HA 0.01 0.16 0.60 -0.51 4.44 4.70 2jtoA4 PRO 49 HB2 0.01 -0.13 0.04 -0.04 2.28 2.16 2jtoA4 PRO 49 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 2jtoA4 PRO 49 HG2 0.02 -0.05 0.03 -0.04 2.03 2.00 2jtoA4 PRO 49 HG3 0.02 0.10 0.06 -0.04 2.03 2.16 2jtoA4 PRO 49 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 2jtoA4 PRO 49 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 2jtoA4 LEU 50 H 0.00 0.27 0.15 -0.55 8.37 8.25 2jtoA4 LEU 50 HA -0.00 0.12 0.31 -0.75 4.35 4.02 2jtoA4 LEU 50 HB2 0.00 0.00 -0.01 -0.04 1.64 1.59 2jtoA4 LEU 50 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 2jtoA4 LEU 50 HG -0.00 0.20 -0.15 -0.04 1.64 1.65 2jtoA4 LEU 50 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2jtoA4 LEU 50 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 2jtoA4 ASP 51 H 0.01 -0.01 -0.49 -0.55 8.40 7.35 2jtoA4 ASP 51 HA 0.01 0.13 0.55 -0.75 4.63 4.56 2jtoA4 ASP 51 HB2 0.01 -0.04 0.03 -0.04 2.71 2.66 2jtoA4 ASP 51 HB3 0.01 0.02 -0.05 -0.04 2.70 2.64 2jtoA4 ARG 52 H 0.01 0.47 -0.35 -0.55 8.46 8.04 2jtoA4 ARG 52 HA 0.03 0.08 0.76 -0.75 4.34 4.45 2jtoA4 ARG 52 HB2 0.04 -0.08 0.02 -0.04 1.90 1.84 2jtoA4 ARG 52 HB3 0.03 0.09 0.03 -0.04 1.80 1.91 2jtoA4 ARG 52 HG2 0.10 -0.03 -0.10 -0.04 1.67 1.59 2jtoA4 ARG 52 HG3 0.08 0.12 -0.34 -0.04 1.67 1.50 2jtoA4 ARG 52 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.18 2jtoA4 ARG 52 HD3 0.09 -0.00 -0.02 -0.04 3.22 3.25 2jtoA4 GLN 53 H 0.04 0.14 0.12 -0.55 8.47 8.22 2jtoA4 GLN 53 HA 0.01 0.10 0.57 -0.75 4.36 4.29 2jtoA4 GLN 53 HB2 0.04 -0.02 0.15 -0.04 2.15 2.27 2jtoA4 GLN 53 HB3 0.02 0.00 0.00 -0.04 2.02 2.01 2jtoA4 GLN 53 HG2 0.02 0.06 -0.03 -0.04 2.40 2.40 2jtoA4 GLN 53 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 2jtoA4 GLN 53 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 2jtoA4 GLN 53 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2jtoA4 CYS 54 H -0.01 0.32 0.21 -0.55 8.50 8.47 2jtoA4 CYS 54 HA 0.00 0.10 0.35 -0.75 4.58 4.27 2jtoA4 CYS 54 HB2 0.02 0.11 -0.48 -0.04 2.97 2.58 2jtoA4 CYS 54 HB3 -0.13 -0.03 -0.18 -0.04 2.97 2.59 2jtoA4 LYS 55 H -0.19 0.21 0.13 -0.55 8.42 8.02 2jtoA4 LYS 55 HA -0.07 0.14 0.87 -0.75 4.32 4.50 2jtoA4 LYS 55 HB2 -0.07 0.01 0.11 -0.04 1.87 1.89 2jtoA4 LYS 55 HB3 -0.14 0.02 0.22 -0.04 1.79 1.85 2jtoA4 LYS 55 HG2 -0.07 -0.01 -0.13 -0.04 1.46 1.22 2jtoA4 LYS 55 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 2jtoA4 LYS 55 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.61 2jtoA4 LYS 55 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 2jtoA4 LYS 55 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2jtoA4 LYS 55 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2jtoA4 GLU 56 H -0.08 0.28 0.08 -0.55 8.60 8.33 2jtoA4 GLU 56 HA -0.13 0.27 0.96 -0.75 4.29 4.64 2jtoA4 GLU 56 HB2 -0.08 -0.07 -0.11 -0.04 2.09 1.80 2jtoA4 GLU 56 HB3 -0.11 -0.02 -0.60 -0.04 1.99 1.22 2jtoA4 GLU 56 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.18 2jtoA4 GLU 56 HG3 -0.05 -0.03 -0.09 -0.04 2.34 2.13 2jtoA4 LEU 57 H -0.08 0.28 0.20 -0.55 8.37 8.23 2jtoA4 LEU 57 HA -0.04 0.17 0.76 -0.75 4.35 4.49 2jtoA4 LEU 57 HB2 -0.04 0.14 0.09 -0.04 1.64 1.79 2jtoA4 LEU 57 HB3 -0.05 0.00 0.18 -0.04 1.64 1.73 2jtoA4 LEU 57 HG -0.03 -0.36 -0.09 -0.04 1.64 1.12 2jtoA4 LEU 57 HD13 -0.02 0.01 0.11 -0.04 0.93 0.98 2jtoA4 LEU 57 HD23 -0.02 0.05 -0.01 -0.04 0.89 0.87 2jtoA4 GLN 58 H -0.03 0.26 0.22 -0.55 8.47 8.38 2jtoA4 GLN 58 HA -0.02 0.11 0.44 -0.75 4.36 4.13 2jtoA4 GLN 58 HB2 -0.02 0.06 0.05 -0.04 2.15 2.20 2jtoA4 GLN 58 HB3 -0.02 0.08 0.16 -0.04 2.02 2.20 2jtoA4 GLN 58 HG2 -0.02 0.00 0.17 -0.04 2.40 2.51 2jtoA4 GLN 58 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 2jtoA4 GLN 58 HE21 -0.01 0.01 0.06 -0.04 6.97 6.98 2jtoA4 GLN 58 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 2jtoA4 ALA 59 H -0.02 0.09 -0.15 -0.55 8.40 7.77 2jtoA4 ALA 59 HA -0.01 0.16 0.49 -0.75 4.34 4.22 2jtoA4 ALA 59 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2jtoA4 GLU 60 H -0.03 0.19 -0.45 -0.55 8.60 7.77 2jtoA4 GLU 60 HA -0.03 0.06 0.73 -0.75 4.29 4.30 2jtoA4 GLU 60 HB2 -0.05 0.07 0.22 -0.04 2.09 2.29 2jtoA4 GLU 60 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 2jtoA4 GLU 60 HG2 -0.04 -0.33 0.11 -0.04 2.34 2.05 2jtoA4 GLU 60 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.21 2jtoA4 SER 61 H -0.03 0.56 0.03 -0.55 8.46 8.47 2jtoA4 SER 61 HA -0.03 -0.08 0.33 -0.75 4.49 3.96 2jtoA4 SER 61 HB2 -0.02 0.10 0.12 -0.04 3.95 4.11 2jtoA4 SER 61 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.92 2jtoA4 ALA 62 H -0.02 0.17 -0.63 -0.55 8.40 7.38 2jtoA4 ALA 62 HA -0.01 0.03 0.27 -0.75 4.34 3.88 2jtoA4 ALA 62 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2jtoA4 SER 63 H -0.02 0.37 -0.34 -0.55 8.46 7.92 2jtoA4 SER 63 HA -0.01 0.04 0.31 -0.75 4.49 4.08 2jtoA4 SER 63 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 2jtoA4 SER 63 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 2jtoA4 CYS 64 H -0.02 0.13 -0.21 -0.55 8.50 7.85 2jtoA4 CYS 64 HA -0.01 0.01 0.42 -0.75 4.58 4.25 2jtoA4 CYS 64 HB2 -0.02 0.08 -0.19 -0.04 2.97 2.80 2jtoA4 CYS 64 HB3 -0.01 -0.00 -0.17 -0.04 2.97 2.75 2jtoA4 GLY 65 H -0.01 0.28 -0.29 -0.55 8.43 7.86 2jtoA4 GLY 65 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2jtoA4 GLY 65 HA3 -0.00 0.17 0.71 -0.51 4.01 4.38 2jtoA4 LYS 66 H -0.00 0.11 0.12 -0.55 8.42 8.09 2jtoA4 LYS 66 HA -0.01 0.00 0.46 -0.75 4.32 4.02 2jtoA4 LYS 66 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.89 2jtoA4 LYS 66 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.88 2jtoA4 LYS 66 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 2jtoA4 LYS 66 HG3 -0.00 0.03 -0.13 -0.04 1.46 1.31 2jtoA4 LYS 66 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 2jtoA4 LYS 66 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2jtoA4 LYS 66 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.93 2jtoA4 LYS 66 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2jtoA4 GLY 67 H -0.00 0.12 0.23 -0.55 8.43 8.23 2jtoA4 GLY 67 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 2jtoA4 GLY 67 HA3 -0.00 0.13 0.69 -0.51 4.01 4.32 2jtoA4 GLN 68 H -0.01 0.36 0.01 -0.55 8.47 8.28 2jtoA4 GLN 68 HA -0.00 -0.02 0.65 -0.75 4.36 4.23 2jtoA4 GLN 68 HB2 -0.01 0.15 -0.31 -0.04 2.15 1.94 2jtoA4 GLN 68 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 2jtoA4 GLN 68 HG2 0.00 -0.00 0.00 -0.04 2.40 2.36 2jtoA4 GLN 68 HG3 -0.00 0.04 -0.47 -0.04 2.39 1.91 2jtoA4 GLN 68 HE21 0.01 -0.06 -0.13 -0.04 6.97 6.75 2jtoA4 GLN 68 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 2jtoA4 LYS 69 H -0.01 0.63 0.30 -0.55 8.42 8.79 2jtoA4 LYS 69 HA -0.03 0.09 0.75 -0.75 4.32 4.38 2jtoA4 LYS 69 HB2 -0.02 0.17 -0.15 -0.04 1.87 1.83 2jtoA4 LYS 69 HB3 -0.05 -0.07 -0.15 -0.04 1.79 1.48 2jtoA4 LYS 69 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 2jtoA4 LYS 69 HG3 -0.02 -0.01 -0.36 -0.04 1.46 1.02 2jtoA4 LYS 69 HD2 -0.02 0.14 -0.12 -0.04 1.69 1.64 2jtoA4 LYS 69 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 2jtoA4 LYS 69 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.84 2jtoA4 LYS 69 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 2jtoA4 CYS 70 H -0.06 0.12 -0.02 -0.55 8.50 8.00 2jtoA4 CYS 70 HA -0.07 0.23 0.87 -0.75 4.58 4.85 2jtoA4 CYS 70 HB2 -0.04 -0.00 -0.23 -0.04 2.97 2.65 2jtoA4 CYS 70 HB3 -0.07 -0.16 -0.09 -0.04 2.97 2.61 2jtoA4 CYS 71 H -0.18 0.63 0.20 -0.55 8.50 8.61 2jtoA4 CYS 71 HA -0.28 0.24 0.65 -0.75 4.58 4.43 2jtoA4 CYS 71 HB2 -0.28 -0.07 -0.15 -0.04 2.97 2.43 2jtoA4 CYS 71 HB3 -0.55 0.07 -0.04 -0.04 2.97 2.40 2jtoA4 VAL 72 H -0.49 0.37 0.31 -0.55 8.24 7.87 2jtoA4 VAL 72 HA -0.35 0.08 0.93 -0.75 4.13 4.04 2jtoA4 VAL 72 HB -0.17 -0.11 -0.01 -0.04 2.12 1.79 2jtoA4 VAL 72 HG13 -0.14 0.01 0.00 -0.04 0.97 0.80 2jtoA4 VAL 72 HG23 -0.06 0.07 -0.03 -0.04 0.95 0.89 2jtoA4 TRP 73 H -0.06 0.37 0.12 -0.55 7.97 7.85 2jtoA4 TRP 73 HA -0.02 0.08 0.84 -0.75 4.62 4.77 2jtoA4 TRP 73 HB2 -0.04 0.31 0.18 -0.04 3.23 3.64 2jtoA4 TRP 73 HB3 -0.04 -0.16 0.21 -0.04 3.23 3.19 2jtoA4 TRP 73 HD1 -0.03 0.13 -0.08 -0.04 7.22 7.21 2jtoA4 TRP 73 HE1 -0.02 -0.01 -0.12 -0.04 10.20 10.01 2jtoA4 TRP 73 HE3 -0.02 -0.00 0.12 -0.04 7.59 7.65 2jtoA4 TRP 73 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.30 2jtoA4 TRP 73 HZ3 -0.01 -0.03 0.04 -0.04 7.13 7.08 2jtoA4 TRP 73 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.16 2jtoA4 LEU 74 H 0.27 0.05 0.16 -0.55 8.37 8.30 2jtoA4 LEU 74 HA 0.13 0.10 0.65 -0.75 4.35 4.46 2jtoA4 LEU 74 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 2jtoA4 LEU 74 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 2jtoA4 LEU 74 HG 0.09 0.01 0.05 -0.04 1.64 1.75 2jtoA4 LEU 74 HD13 0.14 -0.00 0.06 -0.04 0.93 1.09 2jtoA4 LEU 74 HD23 0.13 -0.01 0.03 -0.04 0.89 1.01 2jtoA4 HIS 75 H 0.23 0.07 0.07 -0.55 8.41 8.23 2jtoA4 HIS 75 HA 0.03 0.16 0.17 -0.75 4.63 4.24 2jtoA4 HIS 75 HB2 0.01 0.04 0.07 -0.04 3.26 3.35 2jtoA4 HIS 75 HB3 0.02 -0.00 0.10 -0.04 3.20 3.27 2jtoA4 HIS 75 HD2 0.02 -0.04 0.06 -0.04 6.97 6.96 2jtoA4 HIS 75 HE1 0.00 0.00 -0.01 -0.04 7.75 7.71