============================================================================= 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 28.545 2.160 -11.182 -99.200 -91.000 HIS 23 0.900 -5.161 -9.458 -3.056 -99.200 -91.000 HIS 47 0.900 -13.205 -4.253 1.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA47 TYR 1 HA 0.00 -0.02 0.11 -0.75 4.56 3.89 1balA47 TYR 1 HB2 0.00 -0.01 -0.08 -0.04 3.06 2.93 1balA47 TYR 1 HB3 0.00 -0.01 0.06 -0.04 2.98 3.00 1balA47 TYR 1 HD2 0.00 -0.01 0.01 -0.04 7.15 7.12 1balA47 TYR 1 HE2 0.00 0.00 0.01 -0.04 6.85 6.82 1balA47 ALA 2 H 0.03 0.29 0.03 -0.55 8.40 8.21 1balA47 ALA 2 HA 0.05 0.07 0.71 -0.75 4.34 4.42 1balA47 ALA 2 HB3 0.04 -0.01 0.11 -0.04 1.41 1.50 1balA47 SER 3 H 0.03 0.24 -0.04 -0.55 8.46 8.14 1balA47 SER 3 HA 0.01 0.15 0.62 -0.75 4.49 4.50 1balA47 SER 3 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 1balA47 SER 3 HB3 0.00 -0.06 0.13 -0.04 3.93 3.96 1balA47 LEU 4 H 0.01 0.12 0.07 -0.55 8.37 8.03 1balA47 LEU 4 HA 0.01 -0.02 0.36 -0.75 4.35 3.95 1balA47 LEU 4 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 1balA47 LEU 4 HB3 0.01 0.09 -0.10 -0.04 1.64 1.60 1balA47 LEU 4 HG 0.00 -0.04 0.06 -0.04 1.64 1.63 1balA47 LEU 4 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1balA47 LEU 4 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1balA47 GLU 5 H 0.01 0.07 0.19 -0.55 8.60 8.32 1balA47 GLU 5 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 1balA47 GLU 5 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1balA47 GLU 5 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1balA47 GLU 5 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1balA47 GLU 5 HG3 0.01 -0.04 0.08 -0.04 2.34 2.34 1balA47 GLU 6 H 0.01 0.14 0.31 -0.55 8.60 8.51 1balA47 GLU 6 HA 0.01 0.17 0.69 -0.75 4.29 4.40 1balA47 GLU 6 HB2 0.01 -0.04 0.18 -0.04 2.09 2.21 1balA47 GLU 6 HB3 0.02 0.11 0.12 -0.04 1.99 2.19 1balA47 GLU 6 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.22 1balA47 GLU 6 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.17 1balA47 GLN 7 H 0.01 -0.06 -0.40 -0.55 8.47 7.47 1balA47 GLN 7 HA 0.01 0.21 0.67 -0.75 4.36 4.49 1balA47 GLN 7 HB2 0.01 -0.08 0.06 -0.04 2.15 2.09 1balA47 GLN 7 HB3 0.01 -0.06 0.19 -0.04 2.02 2.12 1balA47 GLN 7 HG2 0.01 0.09 -0.09 -0.04 2.40 2.37 1balA47 GLN 7 HG3 0.01 -0.06 0.02 -0.04 2.39 2.32 1balA47 GLN 7 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1balA47 GLN 7 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1balA47 ASN 8 H 0.00 0.10 0.14 -0.55 8.53 8.22 1balA47 ASN 8 HA 0.00 0.13 0.40 -0.75 4.76 4.54 1balA47 ASN 8 HB2 0.00 -0.07 0.10 -0.04 2.88 2.87 1balA47 ASN 8 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 1balA47 ASN 8 HD21 0.00 0.02 0.03 -0.04 7.03 7.03 1balA47 ASN 8 HD22 0.00 -0.01 0.03 -0.04 7.74 7.71 1balA47 ASN 9 H 0.01 -0.16 -0.52 -0.55 8.53 7.31 1balA47 ASN 9 HA 0.01 -0.04 0.27 -0.75 4.76 4.24 1balA47 ASN 9 HB2 0.01 -0.10 0.02 -0.04 2.88 2.76 1balA47 ASN 9 HB3 0.01 0.13 -0.06 -0.04 2.79 2.83 1balA47 ASN 9 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 1balA47 ASN 9 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1balA47 ASP 10 H 0.00 0.04 0.10 -0.55 8.40 8.00 1balA47 ASP 10 HA 0.00 0.27 0.63 -0.75 4.63 4.78 1balA47 ASP 10 HB2 0.00 -0.17 0.15 -0.04 2.71 2.65 1balA47 ASP 10 HB3 0.00 0.02 0.19 -0.04 2.70 2.88 1balA47 ALA 11 H 0.00 0.17 0.13 -0.55 8.40 8.16 1balA47 ALA 11 HA 0.00 0.23 0.77 -0.75 4.34 4.59 1balA47 ALA 11 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1balA47 LEU 12 H 0.00 0.00 -0.36 -0.55 8.37 7.47 1balA47 LEU 12 HA 0.00 0.14 0.75 -0.75 4.35 4.49 1balA47 LEU 12 HB2 0.00 0.01 -0.09 -0.04 1.64 1.52 1balA47 LEU 12 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1balA47 LEU 12 HG 0.00 -0.12 -0.02 -0.04 1.64 1.46 1balA47 LEU 12 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1balA47 LEU 12 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1balA47 SER 13 H 0.00 0.10 0.13 -0.55 8.46 8.14 1balA47 SER 13 HA 0.01 0.25 0.54 -0.75 4.49 4.53 1balA47 SER 13 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 1balA47 SER 13 HB3 0.01 -0.11 0.14 -0.04 3.93 3.92 1balA47 PRO 14 HA 0.01 0.08 0.32 -0.51 4.44 4.35 1balA47 PRO 14 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 1balA47 PRO 14 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1balA47 PRO 14 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1balA47 PRO 14 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 1balA47 PRO 14 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1balA47 PRO 14 HD3 0.01 0.43 0.34 -0.04 3.65 4.38 1balA47 ALA 15 H 0.01 0.01 -0.99 -0.55 8.40 6.89 1balA47 ALA 15 HA 0.02 0.17 0.66 -0.75 4.34 4.44 1balA47 ALA 15 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1balA47 ILE 16 H 0.01 0.65 -0.19 -0.55 8.25 8.17 1balA47 ILE 16 HA 0.02 0.10 0.57 -0.75 4.18 4.11 1balA47 ILE 16 HB 0.01 -0.03 0.15 -0.04 1.89 1.97 1balA47 ILE 16 HG12 0.01 0.02 0.17 -0.04 1.49 1.65 1balA47 ILE 16 HG13 0.01 -0.02 0.07 -0.04 1.21 1.23 1balA47 ILE 16 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1balA47 ILE 16 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 1balA47 ARG 17 H 0.02 0.13 -0.64 -0.55 8.46 7.42 1balA47 ARG 17 HA 0.02 0.20 0.71 -0.75 4.34 4.51 1balA47 ARG 17 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1balA47 ARG 17 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 1balA47 ARG 17 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 1balA47 ARG 17 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 1balA47 ARG 17 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 1balA47 ARG 17 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1balA47 ARG 18 H 0.02 0.20 0.01 -0.55 8.46 8.13 1balA47 ARG 18 HA 0.02 0.13 0.40 -0.75 4.34 4.14 1balA47 ARG 18 HB2 0.01 0.02 0.08 -0.04 1.90 1.98 1balA47 ARG 18 HB3 0.01 0.05 0.15 -0.04 1.80 1.96 1balA47 ARG 18 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1balA47 ARG 18 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 1balA47 ARG 18 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1balA47 ARG 18 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1balA47 LEU 19 H 0.04 0.06 -1.45 -0.55 8.37 6.47 1balA47 LEU 19 HA 0.15 0.16 0.57 -0.75 4.35 4.47 1balA47 LEU 19 HB2 0.05 0.18 0.08 -0.04 1.64 1.91 1balA47 LEU 19 HB3 0.05 -0.03 0.05 -0.04 1.64 1.68 1balA47 LEU 19 HG 0.11 -0.05 -0.06 -0.04 1.64 1.59 1balA47 LEU 19 HD13 0.14 0.03 -0.00 -0.04 0.93 1.06 1balA47 LEU 19 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1balA47 LEU 20 H 0.05 0.29 0.00 -0.55 8.37 8.17 1balA47 LEU 20 HA 0.07 -0.03 0.38 -0.75 4.35 4.02 1balA47 LEU 20 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 1balA47 LEU 20 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 1balA47 LEU 20 HG 0.03 -0.07 0.08 -0.04 1.64 1.65 1balA47 LEU 20 HD13 0.02 0.03 0.07 -0.04 0.93 1.00 1balA47 LEU 20 HD23 0.03 -0.04 0.14 -0.04 0.89 0.97 1balA47 ALA 21 H 0.05 -0.06 -1.52 -0.55 8.40 6.32 1balA47 ALA 21 HA 0.02 0.18 0.73 -0.75 4.34 4.51 1balA47 ALA 21 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1balA47 GLU 22 H 0.02 0.33 0.02 -0.55 8.60 8.42 1balA47 GLU 22 HA -0.11 0.12 0.65 -0.75 4.29 4.20 1balA47 GLU 22 HB2 -0.08 0.20 0.25 -0.04 2.09 2.42 1balA47 GLU 22 HB3 -0.45 -0.06 0.16 -0.04 1.99 1.60 1balA47 GLU 22 HG2 -0.23 -0.05 0.02 -0.04 2.34 2.03 1balA47 GLU 22 HG3 -0.29 0.02 0.03 -0.04 2.34 2.06 1balA47 HIS 23 H 0.09 0.29 0.08 -0.55 8.41 8.33 1balA47 HIS 23 HA 0.00 0.20 0.73 -0.75 4.63 4.80 1balA47 HIS 23 HB2 0.01 -0.07 -0.12 -0.04 3.26 3.04 1balA47 HIS 23 HB3 -0.00 0.05 -0.01 -0.04 3.20 3.19 1balA47 HIS 23 HD2 0.01 0.11 0.08 -0.04 6.97 7.12 1balA47 HIS 23 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1balA47 ASN 24 H 0.10 -0.05 -0.31 -0.55 8.53 7.73 1balA47 ASN 24 HA 0.05 0.24 0.36 -0.75 4.76 4.65 1balA47 ASN 24 HB2 0.02 0.02 -0.40 -0.04 2.88 2.48 1balA47 ASN 24 HB3 0.03 0.14 0.23 -0.04 2.79 3.15 1balA47 ASN 24 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 1balA47 ASN 24 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.64 1balA47 LEU 25 H 0.06 0.08 0.10 -0.55 8.37 8.07 1balA47 LEU 25 HA 0.08 0.24 0.84 -0.75 4.35 4.76 1balA47 LEU 25 HB2 0.07 -0.10 0.02 -0.04 1.64 1.59 1balA47 LEU 25 HB3 0.14 0.02 -0.10 -0.04 1.64 1.67 1balA47 LEU 25 HG 0.09 -0.13 -0.45 -0.04 1.64 1.11 1balA47 LEU 25 HD13 0.04 -0.00 -0.17 -0.04 0.93 0.76 1balA47 LEU 25 HD23 0.08 0.09 -0.12 -0.04 0.89 0.89 1balA47 ASP 26 H 0.07 0.25 0.08 -0.55 8.40 8.24 1balA47 ASP 26 HA 0.02 0.17 0.79 -0.75 4.63 4.85 1balA47 ASP 26 HB2 0.02 0.04 0.23 -0.04 2.71 2.97 1balA47 ASP 26 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 1balA47 ALA 27 H 0.00 0.36 0.06 -0.55 8.40 8.27 1balA47 ALA 27 HA -0.06 0.01 0.28 -0.75 4.34 3.82 1balA47 ALA 27 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 1balA47 SER 28 H -0.01 -0.10 -1.01 -0.55 8.46 6.79 1balA47 SER 28 HA -0.02 0.04 0.30 -0.75 4.49 4.05 1balA47 SER 28 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.90 1balA47 SER 28 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 1balA47 ALA 29 H -0.04 0.42 -0.34 -0.55 8.40 7.89 1balA47 ALA 29 HA -0.03 0.09 0.65 -0.75 4.34 4.30 1balA47 ALA 29 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 1balA47 ILE 30 H -0.11 -0.06 -0.09 -0.55 8.25 7.44 1balA47 ILE 30 HA -0.11 0.09 0.55 -0.75 4.18 3.96 1balA47 ILE 30 HB -0.09 -0.08 0.01 -0.04 1.89 1.68 1balA47 ILE 30 HG12 -0.31 -0.06 -0.05 -0.04 1.49 1.02 1balA47 ILE 30 HG13 -0.28 -0.02 -0.08 -0.04 1.21 0.78 1balA47 ILE 30 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.69 1balA47 ILE 30 HD13 -0.56 0.02 -0.12 -0.04 0.88 0.19 1balA47 LYS 31 H -0.05 0.17 0.13 -0.55 8.42 8.12 1balA47 LYS 31 HA -0.03 0.13 0.73 -0.75 4.32 4.40 1balA47 LYS 31 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 1balA47 LYS 31 HB3 -0.03 0.07 -0.21 -0.04 1.79 1.58 1balA47 LYS 31 HG2 -0.02 0.14 -0.35 -0.04 1.46 1.20 1balA47 LYS 31 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1balA47 LYS 31 HD2 -0.03 -0.09 0.18 -0.04 1.69 1.71 1balA47 LYS 31 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1balA47 LYS 31 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.98 1balA47 LYS 31 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1balA47 GLY 32 H -0.02 0.18 0.02 -0.55 8.43 8.07 1balA47 GLY 32 HA2 -0.01 0.13 0.66 -0.51 4.01 4.27 1balA47 GLY 32 HA3 -0.01 -0.03 0.00 -0.51 4.01 3.46 1balA47 THR 33 H -0.01 0.05 0.11 -0.55 8.28 7.88 1balA47 THR 33 HA -0.01 0.20 0.76 -0.75 4.39 4.60 1balA47 THR 33 HB -0.00 0.02 0.13 -0.04 4.32 4.42 1balA47 THR 33 HG23 -0.01 0.03 -0.24 -0.04 1.22 0.97 1balA47 GLY 34 H -0.01 0.05 0.08 -0.55 8.43 8.00 1balA47 GLY 34 HA2 -0.00 0.09 0.34 -0.51 4.01 3.93 1balA47 GLY 34 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 1balA47 VAL 35 H -0.00 0.13 0.10 -0.55 8.24 7.91 1balA47 VAL 35 HA -0.00 0.11 0.52 -0.75 4.13 4.00 1balA47 VAL 35 HB -0.00 0.01 0.21 -0.04 2.12 2.30 1balA47 VAL 35 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 1balA47 VAL 35 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 1balA47 GLY 36 H -0.00 0.27 0.24 -0.55 8.43 8.39 1balA47 GLY 36 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1balA47 GLY 36 HA3 -0.00 0.18 0.68 -0.51 4.01 4.35 1balA47 GLY 37 H -0.00 0.22 -0.11 -0.55 8.43 8.00 1balA47 GLY 37 HA2 -0.01 0.05 0.01 -0.51 4.01 3.55 1balA47 GLY 37 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 1balA47 ARG 38 H -0.00 0.02 -0.56 -0.55 8.46 7.36 1balA47 ARG 38 HA -0.00 0.22 0.65 -0.75 4.34 4.46 1balA47 ARG 38 HB2 -0.00 -0.13 -0.21 -0.04 1.90 1.51 1balA47 ARG 38 HB3 -0.00 -0.00 -0.09 -0.04 1.80 1.66 1balA47 ARG 38 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 1balA47 ARG 38 HG3 -0.00 0.14 -0.23 -0.04 1.67 1.54 1balA47 ARG 38 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 1balA47 ARG 38 HD3 -0.00 0.07 -0.04 -0.04 3.22 3.21 1balA47 LEU 39 H -0.01 0.25 0.11 -0.55 8.37 8.18 1balA47 LEU 39 HA -0.01 -0.07 0.46 -0.75 4.35 3.98 1balA47 LEU 39 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1balA47 LEU 39 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1balA47 LEU 39 HG -0.01 -0.15 0.07 -0.04 1.64 1.51 1balA47 LEU 39 HD13 -0.02 0.02 -0.24 -0.04 0.93 0.65 1balA47 LEU 39 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1balA47 THR 40 H -0.01 0.05 0.10 -0.55 8.28 7.88 1balA47 THR 40 HA -0.00 0.28 0.74 -0.75 4.39 4.65 1balA47 THR 40 HB -0.00 0.04 0.18 -0.04 4.32 4.50 1balA47 THR 40 HG23 -0.00 0.07 -0.26 -0.04 1.22 0.99 1balA47 ARG 41 H -0.00 0.17 0.20 -0.55 8.46 8.27 1balA47 ARG 41 HA -0.00 0.22 0.85 -0.75 4.34 4.65 1balA47 ARG 41 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 1balA47 ARG 41 HB3 -0.00 0.01 0.18 -0.04 1.80 1.94 1balA47 ARG 41 HG2 -0.01 -0.00 -0.14 -0.04 1.67 1.48 1balA47 ARG 41 HG3 -0.00 0.03 0.07 -0.04 1.67 1.72 1balA47 ARG 41 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 1balA47 ARG 41 HD3 0.00 -0.03 0.03 -0.04 3.22 3.19 1balA47 GLU 42 H -0.00 0.11 0.15 -0.55 8.60 8.31 1balA47 GLU 42 HA -0.00 0.11 0.32 -0.75 4.29 3.96 1balA47 GLU 42 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 1balA47 GLU 42 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 1balA47 GLU 42 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1balA47 GLU 42 HG3 -0.00 -0.22 -0.11 -0.04 2.34 1.96 1balA47 ASP 43 H -0.00 -0.21 -1.39 -0.55 8.40 6.25 1balA47 ASP 43 HA -0.01 0.26 0.67 -0.75 4.63 4.80 1balA47 ASP 43 HB2 -0.01 -0.21 -0.06 -0.04 2.71 2.39 1balA47 ASP 43 HB3 -0.02 0.13 -0.15 -0.04 2.70 2.63 1balA47 VAL 44 H -0.00 0.10 -0.01 -0.55 8.24 7.78 1balA47 VAL 44 HA 0.01 0.13 0.34 -0.75 4.13 3.85 1balA47 VAL 44 HB -0.00 -0.01 0.18 -0.04 2.12 2.24 1balA47 VAL 44 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1balA47 VAL 44 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 1balA47 GLU 45 H -0.00 0.57 -0.01 -0.55 8.60 8.61 1balA47 GLU 45 HA -0.03 -0.00 0.29 -0.75 4.29 3.80 1balA47 GLU 45 HB2 -0.01 0.04 -0.03 -0.04 2.09 2.06 1balA47 GLU 45 HB3 -0.00 0.05 -0.13 -0.04 1.99 1.87 1balA47 GLU 45 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1balA47 GLU 45 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.22 1balA47 LYS 46 H 0.01 0.19 -0.84 -0.55 8.42 7.23 1balA47 LYS 46 HA 0.01 0.03 0.44 -0.75 4.32 4.05 1balA47 LYS 46 HB2 0.02 0.18 0.09 -0.04 1.87 2.12 1balA47 LYS 46 HB3 0.02 -0.02 0.18 -0.04 1.79 1.93 1balA47 LYS 46 HG2 0.00 -0.12 -0.12 -0.04 1.46 1.18 1balA47 LYS 46 HG3 0.00 0.13 0.05 -0.04 1.46 1.61 1balA47 LYS 46 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1balA47 LYS 46 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1balA47 LYS 46 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 1balA47 LYS 46 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1balA47 HIS 47 H 0.04 0.36 -0.68 -0.55 8.41 7.59 1balA47 HIS 47 HA -0.02 0.09 0.53 -0.75 4.63 4.48 1balA47 HIS 47 HB2 -0.02 0.05 -0.25 -0.04 3.26 3.01 1balA47 HIS 47 HB3 -0.03 0.04 -0.04 -0.04 3.20 3.13 1balA47 HIS 47 HD2 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1balA47 HIS 47 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.70 1balA47 LEU 48 H -0.03 0.13 0.09 -0.55 8.37 8.02 1balA47 LEU 48 HA -0.13 0.20 0.79 -0.75 4.35 4.46 1balA47 LEU 48 HB2 -0.07 0.05 0.22 -0.04 1.64 1.80 1balA47 LEU 48 HB3 -0.08 0.02 0.01 -0.04 1.64 1.55 1balA47 LEU 48 HG -0.14 0.02 -0.18 -0.04 1.64 1.30 1balA47 LEU 48 HD13 -0.21 -0.01 -0.01 -0.04 0.93 0.66 1balA47 LEU 48 HD23 -0.32 0.00 -0.02 -0.04 0.89 0.51 1balA47 ALA 49 H -0.04 0.15 0.02 -0.55 8.40 7.98 1balA47 ALA 49 HA -0.04 0.11 0.72 -0.75 4.34 4.38 1balA47 ALA 49 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1balA47 LYS 50 H -0.03 0.13 -0.02 -0.55 8.42 7.95 1balA47 LYS 50 HA -0.01 0.22 0.75 -0.75 4.32 4.52 1balA47 LYS 50 HB2 -0.00 0.02 -0.13 -0.04 1.87 1.72 1balA47 LYS 50 HB3 0.00 0.04 0.09 -0.04 1.79 1.89 1balA47 LYS 50 HG2 -0.01 0.09 -0.47 -0.04 1.46 1.03 1balA47 LYS 50 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.25 1balA47 LYS 50 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1balA47 LYS 50 HD3 -0.00 0.02 0.09 -0.04 1.68 1.75 1balA47 LYS 50 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 1balA47 LYS 50 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.88 1balA47 ALA 51 H -0.02 -0.05 -0.02 -0.55 8.40 7.77 1balA47 ALA 51 HA -0.00 0.23 0.53 -0.75 4.34 4.35 1balA47 ALA 51 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34