============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 1 0.840 24.295 13.434 -8.248 -99.200 -91.000 HIS 23 0.900 -5.800 -8.786 -2.780 -99.200 -91.000 HIS 47 0.900 -13.448 -3.965 1.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA50 TYR 1 HA 0.00 -0.03 0.13 -0.75 4.56 3.90 1balA50 TYR 1 HB2 0.00 0.09 0.03 -0.04 3.06 3.13 1balA50 TYR 1 HB3 0.00 -0.09 0.15 -0.04 2.98 3.00 1balA50 TYR 1 HD2 0.00 -0.01 0.01 -0.04 7.15 7.12 1balA50 TYR 1 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1balA50 ALA 2 H 0.18 0.15 0.08 -0.55 8.40 8.27 1balA50 ALA 2 HA 0.05 -0.05 0.78 -0.75 4.34 4.36 1balA50 ALA 2 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1balA50 SER 3 H 0.03 -0.21 0.18 -0.55 8.46 7.91 1balA50 SER 3 HA 0.03 0.21 0.72 -0.75 4.49 4.69 1balA50 SER 3 HB2 0.02 0.02 -0.02 -0.04 3.95 3.93 1balA50 SER 3 HB3 0.04 0.11 -0.15 -0.04 3.93 3.89 1balA50 LEU 4 H 0.02 -0.26 0.16 -0.55 8.37 7.74 1balA50 LEU 4 HA 0.01 0.26 0.79 -0.75 4.35 4.66 1balA50 LEU 4 HB2 0.01 -0.08 0.06 -0.04 1.64 1.59 1balA50 LEU 4 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 1balA50 LEU 4 HG 0.01 0.26 -0.12 -0.04 1.64 1.75 1balA50 LEU 4 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1balA50 LEU 4 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1balA50 GLU 5 H 0.01 0.10 0.15 -0.55 8.60 8.30 1balA50 GLU 5 HA 0.01 0.19 0.55 -0.75 4.29 4.28 1balA50 GLU 5 HB2 0.00 -0.03 0.00 -0.04 2.09 2.03 1balA50 GLU 5 HB3 0.00 0.05 0.17 -0.04 1.99 2.17 1balA50 GLU 5 HG2 0.01 0.16 0.06 -0.04 2.34 2.53 1balA50 GLU 5 HG3 0.00 -0.11 -0.55 -0.04 2.34 1.64 1balA50 GLU 6 H 0.01 -0.14 0.12 -0.55 8.60 8.04 1balA50 GLU 6 HA -0.00 0.10 0.50 -0.75 4.29 4.13 1balA50 GLU 6 HB2 0.01 -0.10 0.27 -0.04 2.09 2.23 1balA50 GLU 6 HB3 -0.01 0.08 0.09 -0.04 1.99 2.11 1balA50 GLU 6 HG2 0.01 -0.20 0.14 -0.04 2.34 2.24 1balA50 GLU 6 HG3 0.01 0.08 0.17 -0.04 2.34 2.56 1balA50 GLN 7 H 0.01 0.00 -0.02 -0.55 8.47 7.92 1balA50 GLN 7 HA 0.00 0.18 0.58 -0.75 4.36 4.37 1balA50 GLN 7 HB2 0.01 0.03 0.08 -0.04 2.15 2.24 1balA50 GLN 7 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 1balA50 GLN 7 HG2 -0.01 0.06 -0.08 -0.04 2.40 2.34 1balA50 GLN 7 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.30 1balA50 GLN 7 HE21 0.04 -0.00 -0.27 -0.04 6.97 6.70 1balA50 GLN 7 HE22 0.05 0.03 -0.04 -0.04 7.69 7.69 1balA50 ASN 8 H 0.01 0.16 0.11 -0.55 8.53 8.26 1balA50 ASN 8 HA 0.01 0.04 0.32 -0.75 4.76 4.38 1balA50 ASN 8 HB2 0.01 -0.03 -0.57 -0.04 2.88 2.25 1balA50 ASN 8 HB3 0.01 0.06 0.09 -0.04 2.79 2.90 1balA50 ASN 8 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1balA50 ASN 8 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 1balA50 ASN 9 H 0.00 -0.08 -1.15 -0.55 8.53 6.75 1balA50 ASN 9 HA 0.00 0.14 0.63 -0.75 4.76 4.78 1balA50 ASN 9 HB2 0.00 0.17 0.03 -0.04 2.88 3.03 1balA50 ASN 9 HB3 0.00 -0.08 0.05 -0.04 2.79 2.72 1balA50 ASN 9 HD21 0.00 -0.07 0.07 -0.04 7.03 6.99 1balA50 ASN 9 HD22 0.00 -0.05 0.06 -0.04 7.74 7.71 1balA50 ASP 10 H 0.00 -0.04 -0.38 -0.55 8.40 7.44 1balA50 ASP 10 HA 0.00 0.13 0.59 -0.75 4.63 4.60 1balA50 ASP 10 HB2 0.00 -0.03 0.16 -0.04 2.71 2.80 1balA50 ASP 10 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 1balA50 ALA 11 H 0.00 0.38 0.03 -0.55 8.40 8.26 1balA50 ALA 11 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1balA50 ALA 11 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34 1balA50 LEU 12 H 0.00 0.13 0.01 -0.55 8.37 7.96 1balA50 LEU 12 HA 0.00 0.18 0.73 -0.75 4.35 4.51 1balA50 LEU 12 HB2 0.00 0.04 0.04 -0.04 1.64 1.69 1balA50 LEU 12 HB3 0.00 -0.10 0.17 -0.04 1.64 1.67 1balA50 LEU 12 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 1balA50 LEU 12 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1balA50 LEU 12 HD23 0.00 0.02 -0.14 -0.04 0.89 0.74 1balA50 SER 13 H 0.00 0.16 0.09 -0.55 8.46 8.17 1balA50 SER 13 HA 0.00 0.33 0.85 -0.75 4.49 4.91 1balA50 SER 13 HB2 0.00 0.04 -0.08 -0.04 3.95 3.87 1balA50 SER 13 HB3 0.01 -0.22 0.18 -0.04 3.93 3.85 1balA50 PRO 14 HA 0.00 0.08 0.40 -0.51 4.44 4.42 1balA50 PRO 14 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 1balA50 PRO 14 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 1balA50 PRO 14 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 1balA50 PRO 14 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1balA50 PRO 14 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 1balA50 PRO 14 HD3 0.00 0.20 0.06 -0.04 3.65 3.88 1balA50 ALA 15 H 0.00 -0.03 -1.10 -0.55 8.40 6.72 1balA50 ALA 15 HA -0.00 0.20 0.74 -0.75 4.34 4.53 1balA50 ALA 15 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 1balA50 ILE 16 H 0.00 0.59 0.04 -0.55 8.25 8.34 1balA50 ILE 16 HA 0.01 0.08 0.43 -0.75 4.18 3.95 1balA50 ILE 16 HB 0.01 -0.01 0.20 -0.04 1.89 2.05 1balA50 ILE 16 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 1balA50 ILE 16 HG13 0.02 -0.01 0.08 -0.04 1.21 1.26 1balA50 ILE 16 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.80 1balA50 ILE 16 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 1balA50 ARG 17 H 0.00 0.17 -0.53 -0.55 8.46 7.54 1balA50 ARG 17 HA -0.00 0.09 0.47 -0.75 4.34 4.14 1balA50 ARG 17 HB2 -0.00 0.11 0.04 -0.04 1.90 2.00 1balA50 ARG 17 HB3 -0.01 0.03 0.02 -0.04 1.80 1.80 1balA50 ARG 17 HG2 -0.00 -0.09 -0.03 -0.04 1.67 1.51 1balA50 ARG 17 HG3 -0.00 0.06 0.03 -0.04 1.67 1.73 1balA50 ARG 17 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1balA50 ARG 17 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1balA50 ARG 18 H -0.01 0.23 -0.23 -0.55 8.46 7.90 1balA50 ARG 18 HA -0.03 0.09 0.46 -0.75 4.34 4.11 1balA50 ARG 18 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 1balA50 ARG 18 HB3 -0.03 0.01 0.13 -0.04 1.80 1.88 1balA50 ARG 18 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1balA50 ARG 18 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 1balA50 ARG 18 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1balA50 ARG 18 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 1balA50 LEU 19 H -0.01 0.18 -1.04 -0.55 8.37 6.95 1balA50 LEU 19 HA -0.05 0.18 0.70 -0.75 4.35 4.43 1balA50 LEU 19 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 1balA50 LEU 19 HB3 0.05 0.09 0.13 -0.04 1.64 1.87 1balA50 LEU 19 HG 0.25 -0.02 -0.02 -0.04 1.64 1.81 1balA50 LEU 19 HD13 0.11 0.01 -0.02 -0.04 0.93 0.98 1balA50 LEU 19 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1balA50 LEU 20 H 0.01 0.36 0.09 -0.55 8.37 8.28 1balA50 LEU 20 HA 0.07 0.08 0.48 -0.75 4.35 4.23 1balA50 LEU 20 HB2 0.00 0.08 0.15 -0.04 1.64 1.84 1balA50 LEU 20 HB3 0.01 0.06 0.20 -0.04 1.64 1.87 1balA50 LEU 20 HG 0.04 -0.05 0.05 -0.04 1.64 1.64 1balA50 LEU 20 HD13 0.01 0.02 0.06 -0.04 0.93 0.97 1balA50 LEU 20 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1balA50 ALA 21 H -0.05 0.13 -0.70 -0.55 8.40 7.23 1balA50 ALA 21 HA -0.03 0.15 0.71 -0.75 4.34 4.41 1balA50 ALA 21 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1balA50 GLU 22 H -0.22 0.21 -0.36 -0.55 8.60 7.68 1balA50 GLU 22 HA -0.14 0.15 0.66 -0.75 4.29 4.20 1balA50 GLU 22 HB2 -0.20 0.07 0.13 -0.04 2.09 2.05 1balA50 GLU 22 HB3 -0.69 0.06 0.13 -0.04 1.99 1.46 1balA50 GLU 22 HG2 -0.23 -0.02 0.01 -0.04 2.34 2.06 1balA50 GLU 22 HG3 -0.11 -0.00 0.16 -0.04 2.34 2.35 1balA50 HIS 23 H -0.19 -0.03 -0.35 -0.55 8.41 7.29 1balA50 HIS 23 HA 0.01 0.20 0.79 -0.75 4.63 4.89 1balA50 HIS 23 HB2 0.02 -0.04 -0.09 -0.04 3.26 3.11 1balA50 HIS 23 HB3 0.03 -0.01 0.01 -0.04 3.20 3.18 1balA50 HIS 23 HD2 0.01 0.11 -0.13 -0.04 6.97 6.92 1balA50 HIS 23 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 1balA50 ASN 24 H 0.01 -0.06 -0.25 -0.55 8.53 7.69 1balA50 ASN 24 HA 0.02 0.08 0.41 -0.75 4.76 4.52 1balA50 ASN 24 HB2 0.01 -0.00 -0.21 -0.04 2.88 2.64 1balA50 ASN 24 HB3 0.03 0.16 0.15 -0.04 2.79 3.10 1balA50 ASN 24 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1balA50 ASN 24 HD22 0.01 0.01 -0.02 -0.04 7.74 7.71 1balA50 LEU 25 H 0.04 0.27 0.15 -0.55 8.37 8.28 1balA50 LEU 25 HA 0.03 0.16 0.79 -0.75 4.35 4.58 1balA50 LEU 25 HB2 0.07 -0.08 -0.13 -0.04 1.64 1.46 1balA50 LEU 25 HB3 0.00 0.01 -0.12 -0.04 1.64 1.49 1balA50 LEU 25 HG 0.08 0.38 -0.29 -0.04 1.64 1.76 1balA50 LEU 25 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.86 1balA50 LEU 25 HD23 0.09 -0.03 0.04 -0.04 0.89 0.95 1balA50 ASP 26 H -0.00 0.19 0.14 -0.55 8.40 8.18 1balA50 ASP 26 HA -0.01 0.16 0.81 -0.75 4.63 4.84 1balA50 ASP 26 HB2 -0.01 0.04 0.17 -0.04 2.71 2.87 1balA50 ASP 26 HB3 -0.01 -0.11 0.07 -0.04 2.70 2.61 1balA50 ALA 27 H -0.02 0.22 0.19 -0.55 8.40 8.25 1balA50 ALA 27 HA -0.06 0.10 0.45 -0.75 4.34 4.08 1balA50 ALA 27 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1balA50 SER 28 H -0.02 -0.03 -0.43 -0.55 8.46 7.43 1balA50 SER 28 HA -0.02 0.10 0.32 -0.75 4.49 4.14 1balA50 SER 28 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.85 1balA50 SER 28 HB3 -0.01 0.05 0.04 -0.04 3.93 3.96 1balA50 ALA 29 H -0.05 0.15 -0.40 -0.55 8.40 7.56 1balA50 ALA 29 HA -0.02 0.10 0.51 -0.75 4.34 4.18 1balA50 ALA 29 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.35 1balA50 ILE 30 H -0.09 0.04 -0.37 -0.55 8.25 7.28 1balA50 ILE 30 HA -0.08 0.06 0.64 -0.75 4.18 4.04 1balA50 ILE 30 HB -0.07 -0.00 0.07 -0.04 1.89 1.84 1balA50 ILE 30 HG12 -0.20 0.03 0.01 -0.04 1.49 1.29 1balA50 ILE 30 HG13 -0.21 -0.05 -0.05 -0.04 1.21 0.86 1balA50 ILE 30 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.69 1balA50 ILE 30 HD13 -0.69 0.01 -0.19 -0.04 0.88 -0.03 1balA50 LYS 31 H -0.02 0.10 0.13 -0.55 8.42 8.07 1balA50 LYS 31 HA -0.01 0.09 0.37 -0.75 4.32 4.02 1balA50 LYS 31 HB2 -0.00 0.04 0.15 -0.04 1.87 2.03 1balA50 LYS 31 HB3 -0.00 -0.09 -0.05 -0.04 1.79 1.61 1balA50 LYS 31 HG2 -0.00 -0.09 0.06 -0.04 1.46 1.39 1balA50 LYS 31 HG3 -0.00 0.10 0.02 -0.04 1.46 1.54 1balA50 LYS 31 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1balA50 LYS 31 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1balA50 LYS 31 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1balA50 LYS 31 HE3 0.00 -0.09 0.00 -0.04 2.99 2.86 1balA50 GLY 32 H -0.01 0.16 0.06 -0.55 8.43 8.09 1balA50 GLY 32 HA2 -0.01 0.07 0.58 -0.51 4.01 4.14 1balA50 GLY 32 HA3 -0.01 0.10 0.19 -0.51 4.01 3.78 1balA50 THR 33 H -0.00 0.14 -0.04 -0.55 8.28 7.83 1balA50 THR 33 HA -0.00 0.15 0.53 -0.75 4.39 4.32 1balA50 THR 33 HB -0.00 0.04 0.20 -0.04 4.32 4.52 1balA50 THR 33 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.20 1balA50 GLY 34 H -0.00 0.23 -1.19 -0.55 8.43 6.92 1balA50 GLY 34 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 1balA50 GLY 34 HA3 -0.00 0.17 0.27 -0.51 4.01 3.95 1balA50 VAL 35 H 0.00 0.12 0.11 -0.55 8.24 7.92 1balA50 VAL 35 HA 0.00 0.11 0.43 -0.75 4.13 3.92 1balA50 VAL 35 HB 0.00 -0.01 0.23 -0.04 2.12 2.29 1balA50 VAL 35 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1balA50 VAL 35 HG23 0.00 -0.00 0.09 -0.04 0.95 1.00 1balA50 GLY 36 H -0.00 0.54 0.44 -0.55 8.43 8.86 1balA50 GLY 36 HA2 -0.00 0.00 0.31 -0.51 4.01 3.82 1balA50 GLY 36 HA3 -0.00 0.16 0.74 -0.51 4.01 4.40 1balA50 GLY 37 H -0.00 0.40 -0.23 -0.55 8.43 8.05 1balA50 GLY 37 HA2 -0.00 0.07 0.37 -0.51 4.01 3.93 1balA50 GLY 37 HA3 -0.00 0.15 0.80 -0.51 4.01 4.44 1balA50 ARG 38 H -0.00 -0.10 -0.18 -0.55 8.46 7.63 1balA50 ARG 38 HA -0.00 0.18 0.74 -0.75 4.34 4.50 1balA50 ARG 38 HB2 -0.00 0.04 -0.07 -0.04 1.90 1.83 1balA50 ARG 38 HB3 -0.00 0.06 -0.15 -0.04 1.80 1.66 1balA50 ARG 38 HG2 -0.00 -0.19 -0.14 -0.04 1.67 1.30 1balA50 ARG 38 HG3 -0.00 -0.02 -0.29 -0.04 1.67 1.32 1balA50 ARG 38 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 1balA50 ARG 38 HD3 0.00 0.13 -0.15 -0.04 3.22 3.16 1balA50 LEU 39 H -0.00 0.15 0.13 -0.55 8.37 8.10 1balA50 LEU 39 HA -0.01 0.03 0.61 -0.75 4.35 4.23 1balA50 LEU 39 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 1balA50 LEU 39 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.67 1balA50 LEU 39 HG -0.01 0.09 -0.01 -0.04 1.64 1.67 1balA50 LEU 39 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1balA50 LEU 39 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1balA50 THR 40 H -0.00 0.13 0.20 -0.55 8.28 8.06 1balA50 THR 40 HA 0.00 0.23 0.71 -0.75 4.39 4.58 1balA50 THR 40 HB 0.00 0.00 0.14 -0.04 4.32 4.42 1balA50 THR 40 HG23 0.00 0.05 -0.03 -0.04 1.22 1.20 1balA50 ARG 41 H 0.00 0.23 0.17 -0.55 8.46 8.31 1balA50 ARG 41 HA 0.01 0.19 0.74 -0.75 4.34 4.53 1balA50 ARG 41 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 1balA50 ARG 41 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1balA50 ARG 41 HG2 0.02 -0.02 0.18 -0.04 1.67 1.81 1balA50 ARG 41 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 1balA50 ARG 41 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1balA50 ARG 41 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1balA50 GLU 42 H 0.01 0.06 -0.19 -0.55 8.60 7.94 1balA50 GLU 42 HA 0.01 0.23 0.76 -0.75 4.29 4.53 1balA50 GLU 42 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 1balA50 GLU 42 HB3 0.00 0.08 0.18 -0.04 1.99 2.21 1balA50 GLU 42 HG2 0.01 -0.05 -0.26 -0.04 2.34 2.00 1balA50 GLU 42 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1balA50 ASP 43 H 0.01 0.00 -0.47 -0.55 8.40 7.39 1balA50 ASP 43 HA 0.01 0.25 0.82 -0.75 4.63 4.96 1balA50 ASP 43 HB2 0.00 -0.05 -0.03 -0.04 2.71 2.59 1balA50 ASP 43 HB3 -0.00 0.12 -0.03 -0.04 2.70 2.75 1balA50 VAL 44 H 0.01 -0.03 -0.03 -0.55 8.24 7.64 1balA50 VAL 44 HA 0.00 0.21 0.58 -0.75 4.13 4.17 1balA50 VAL 44 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1balA50 VAL 44 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1balA50 VAL 44 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.88 1balA50 GLU 45 H 0.02 -0.01 -0.32 -0.55 8.60 7.73 1balA50 GLU 45 HA -0.00 0.15 0.54 -0.75 4.29 4.23 1balA50 GLU 45 HB2 0.00 0.09 -0.09 -0.04 2.09 2.05 1balA50 GLU 45 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 1balA50 GLU 45 HG2 0.01 0.14 0.07 -0.04 2.34 2.52 1balA50 GLU 45 HG3 0.01 -0.19 -0.15 -0.04 2.34 1.97 1balA50 LYS 46 H 0.02 0.04 -0.21 -0.55 8.42 7.72 1balA50 LYS 46 HA -0.00 0.11 0.26 -0.75 4.32 3.93 1balA50 LYS 46 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 1balA50 LYS 46 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1balA50 LYS 46 HG2 0.04 -0.09 -0.20 -0.04 1.46 1.17 1balA50 LYS 46 HG3 0.04 0.05 -0.27 -0.04 1.46 1.24 1balA50 LYS 46 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1balA50 LYS 46 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1balA50 LYS 46 HE2 0.03 0.18 0.09 -0.04 2.99 3.24 1balA50 LYS 46 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 1balA50 HIS 47 H 0.08 -0.19 -1.66 -0.55 8.41 6.10 1balA50 HIS 47 HA -0.02 0.09 0.53 -0.75 4.63 4.48 1balA50 HIS 47 HB2 -0.01 0.00 -0.03 -0.04 3.26 3.18 1balA50 HIS 47 HB3 -0.02 0.12 0.02 -0.04 3.20 3.27 1balA50 HIS 47 HD2 -0.02 -0.02 -0.20 -0.04 6.97 6.68 1balA50 HIS 47 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 1balA50 LEU 48 H 0.05 0.17 -0.00 -0.55 8.37 8.04 1balA50 LEU 48 HA -0.07 -0.07 0.30 -0.75 4.35 3.75 1balA50 LEU 48 HB2 -0.08 0.13 0.09 -0.04 1.64 1.74 1balA50 LEU 48 HB3 -0.11 -0.10 -0.15 -0.04 1.64 1.24 1balA50 LEU 48 HG -0.06 0.01 0.07 -0.04 1.64 1.61 1balA50 LEU 48 HD13 -0.34 -0.01 0.00 -0.04 0.93 0.55 1balA50 LEU 48 HD23 -0.28 -0.02 -0.03 -0.04 0.89 0.52 1balA50 ALA 49 H -0.09 0.01 0.11 -0.55 8.40 7.89 1balA50 ALA 49 HA -0.08 0.20 0.58 -0.75 4.34 4.28 1balA50 ALA 49 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.42 1balA50 LYS 50 H -0.04 0.09 0.00 -0.55 8.42 7.91 1balA50 LYS 50 HA -0.03 0.12 0.54 -0.75 4.32 4.19 1balA50 LYS 50 HB2 -0.02 -0.07 -0.19 -0.04 1.87 1.55 1balA50 LYS 50 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.72 1balA50 LYS 50 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1balA50 LYS 50 HG3 -0.02 0.26 0.08 -0.04 1.46 1.74 1balA50 LYS 50 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1balA50 LYS 50 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1balA50 LYS 50 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1balA50 LYS 50 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1balA50 ALA 51 H -0.03 0.22 -0.05 -0.55 8.40 8.00 1balA50 ALA 51 HA 0.00 0.22 0.55 -0.75 4.34 4.36 1balA50 ALA 51 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.28