============================================================================= 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 2.491 12.120 -27.651 -99.200 -91.000 HIS 23 0.900 -5.604 -8.582 -2.302 -99.200 -91.000 HIS 47 0.900 -13.989 -3.591 1.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA13 TYR 1 HA -0.00 0.00 0.15 -0.75 4.56 3.96 1balA13 TYR 1 HB2 -0.00 0.01 0.06 -0.04 3.06 3.10 1balA13 TYR 1 HB3 -0.00 -0.02 0.11 -0.04 2.98 3.04 1balA13 TYR 1 HD2 -0.00 -0.00 0.01 -0.04 7.15 7.12 1balA13 TYR 1 HE2 -0.00 0.01 0.01 -0.04 6.85 6.82 1balA13 ALA 2 H 0.19 0.12 0.01 -0.55 8.40 8.18 1balA13 ALA 2 HA 0.05 0.12 0.61 -0.75 4.34 4.37 1balA13 ALA 2 HB3 0.05 -0.00 0.14 -0.04 1.41 1.55 1balA13 SER 3 H 0.04 0.46 -0.12 -0.55 8.46 8.28 1balA13 SER 3 HA 0.02 0.10 0.60 -0.75 4.49 4.46 1balA13 SER 3 HB2 0.04 -0.08 -0.01 -0.04 3.95 3.86 1balA13 SER 3 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1balA13 LEU 4 H 0.01 0.15 0.06 -0.55 8.37 8.04 1balA13 LEU 4 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 1balA13 LEU 4 HB2 -0.01 0.05 -0.05 -0.04 1.64 1.60 1balA13 LEU 4 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 1balA13 LEU 4 HG -0.00 -0.08 0.06 -0.04 1.64 1.58 1balA13 LEU 4 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1balA13 LEU 4 HD23 -0.02 0.03 0.05 -0.04 0.89 0.91 1balA13 GLU 5 H 0.00 0.05 0.19 -0.55 8.60 8.29 1balA13 GLU 5 HA 0.00 0.01 0.45 -0.75 4.29 4.00 1balA13 GLU 5 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 1balA13 GLU 5 HB3 0.00 0.00 0.22 -0.04 1.99 2.17 1balA13 GLU 5 HG2 -0.00 -0.01 0.14 -0.04 2.34 2.43 1balA13 GLU 5 HG3 -0.00 -0.04 0.13 -0.04 2.34 2.39 1balA13 GLU 6 H 0.00 0.09 0.28 -0.55 8.60 8.42 1balA13 GLU 6 HA -0.00 0.11 0.43 -0.75 4.29 4.07 1balA13 GLU 6 HB2 0.00 -0.15 0.14 -0.04 2.09 2.04 1balA13 GLU 6 HB3 0.00 0.13 0.13 -0.04 1.99 2.20 1balA13 GLU 6 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 1balA13 GLU 6 HG3 0.00 -0.15 -0.19 -0.04 2.34 1.97 1balA13 GLN 7 H -0.00 0.16 0.08 -0.55 8.47 8.16 1balA13 GLN 7 HA -0.00 0.11 0.56 -0.75 4.36 4.28 1balA13 GLN 7 HB2 -0.00 0.00 0.23 -0.04 2.15 2.34 1balA13 GLN 7 HB3 -0.00 0.03 0.14 -0.04 2.02 2.14 1balA13 GLN 7 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.39 1balA13 GLN 7 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.41 1balA13 GLN 7 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 1balA13 GLN 7 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1balA13 ASN 8 H 0.00 0.26 0.06 -0.55 8.53 8.31 1balA13 ASN 8 HA 0.00 0.18 0.65 -0.75 4.76 4.84 1balA13 ASN 8 HB2 0.00 -0.06 -0.40 -0.04 2.88 2.38 1balA13 ASN 8 HB3 0.00 -0.03 -0.23 -0.04 2.79 2.50 1balA13 ASN 8 HD21 0.00 0.05 0.16 -0.04 7.03 7.20 1balA13 ASN 8 HD22 0.00 -0.02 0.02 -0.04 7.74 7.69 1balA13 ASN 9 H 0.00 -0.01 0.14 -0.55 8.53 8.12 1balA13 ASN 9 HA 0.00 0.01 0.38 -0.75 4.76 4.40 1balA13 ASN 9 HB2 0.00 0.15 -0.06 -0.04 2.88 2.93 1balA13 ASN 9 HB3 0.00 -0.01 0.10 -0.04 2.79 2.83 1balA13 ASN 9 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 1balA13 ASN 9 HD22 -0.00 0.04 -0.13 -0.04 7.74 7.61 1balA13 ASP 10 H 0.00 0.15 0.04 -0.55 8.40 8.05 1balA13 ASP 10 HA 0.00 0.15 0.73 -0.75 4.63 4.75 1balA13 ASP 10 HB2 0.00 -0.04 -0.02 -0.04 2.71 2.61 1balA13 ASP 10 HB3 0.00 0.15 -0.37 -0.04 2.70 2.44 1balA13 ALA 11 H 0.00 0.21 0.03 -0.55 8.40 8.09 1balA13 ALA 11 HA 0.00 0.11 0.70 -0.75 4.34 4.39 1balA13 ALA 11 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 1balA13 LEU 12 H 0.00 0.16 0.07 -0.55 8.37 8.06 1balA13 LEU 12 HA 0.00 0.13 0.72 -0.75 4.35 4.45 1balA13 LEU 12 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 1balA13 LEU 12 HB3 0.00 0.02 -0.04 -0.04 1.64 1.59 1balA13 LEU 12 HG 0.00 -0.03 -0.12 -0.04 1.64 1.46 1balA13 LEU 12 HD13 0.00 0.02 -0.03 -0.04 0.93 0.87 1balA13 LEU 12 HD23 0.00 -0.02 0.05 -0.04 0.89 0.89 1balA13 SER 13 H 0.00 0.12 0.15 -0.55 8.46 8.19 1balA13 SER 13 HA 0.00 0.20 0.45 -0.75 4.49 4.38 1balA13 SER 13 HB2 0.01 0.03 0.22 -0.04 3.95 4.17 1balA13 SER 13 HB3 0.01 -0.19 0.10 -0.04 3.93 3.81 1balA13 PRO 14 HA 0.00 0.09 0.37 -0.51 4.44 4.40 1balA13 PRO 14 HB2 0.00 0.04 0.02 -0.04 2.28 2.29 1balA13 PRO 14 HB3 0.00 0.07 0.15 -0.04 2.02 2.19 1balA13 PRO 14 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1balA13 PRO 14 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1balA13 PRO 14 HD2 0.00 0.04 0.24 -0.04 3.68 3.91 1balA13 PRO 14 HD3 0.00 0.39 0.33 -0.04 3.65 4.34 1balA13 ALA 15 H 0.00 0.01 -0.79 -0.55 8.40 7.08 1balA13 ALA 15 HA -0.00 0.20 0.71 -0.75 4.34 4.49 1balA13 ALA 15 HB3 0.01 0.03 0.01 -0.04 1.41 1.40 1balA13 ILE 16 H 0.00 0.57 -0.15 -0.55 8.25 8.13 1balA13 ILE 16 HA 0.01 0.11 0.54 -0.75 4.18 4.09 1balA13 ILE 16 HB 0.01 -0.08 0.16 -0.04 1.89 1.94 1balA13 ILE 16 HG12 0.01 -0.00 0.07 -0.04 1.49 1.53 1balA13 ILE 16 HG13 0.02 -0.03 0.07 -0.04 1.21 1.23 1balA13 ILE 16 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1balA13 ILE 16 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 1balA13 ARG 17 H -0.00 0.19 -0.28 -0.55 8.46 7.82 1balA13 ARG 17 HA -0.00 0.11 0.49 -0.75 4.34 4.18 1balA13 ARG 17 HB2 -0.01 0.09 0.08 -0.04 1.90 2.02 1balA13 ARG 17 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 1balA13 ARG 17 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.64 1balA13 ARG 17 HG3 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1balA13 ARG 17 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 1balA13 ARG 17 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 1balA13 ARG 18 H -0.01 0.19 -0.20 -0.55 8.46 7.88 1balA13 ARG 18 HA -0.03 0.09 0.33 -0.75 4.34 3.97 1balA13 ARG 18 HB2 -0.02 0.07 -0.00 -0.04 1.90 1.91 1balA13 ARG 18 HB3 -0.03 0.04 0.09 -0.04 1.80 1.86 1balA13 ARG 18 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 1balA13 ARG 18 HG3 -0.01 0.00 0.09 -0.04 1.67 1.71 1balA13 ARG 18 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1balA13 ARG 18 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1balA13 LEU 19 H -0.02 0.05 -1.34 -0.55 8.37 6.51 1balA13 LEU 19 HA -0.12 0.13 0.57 -0.75 4.35 4.17 1balA13 LEU 19 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 1balA13 LEU 19 HB3 0.02 0.11 0.17 -0.04 1.64 1.90 1balA13 LEU 19 HG 0.14 -0.05 -0.06 -0.04 1.64 1.62 1balA13 LEU 19 HD13 0.13 0.00 0.00 -0.04 0.93 1.02 1balA13 LEU 19 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.91 1balA13 LEU 20 H -0.01 0.36 0.09 -0.55 8.37 8.27 1balA13 LEU 20 HA 0.03 -0.01 0.46 -0.75 4.35 4.07 1balA13 LEU 20 HB2 -0.01 0.08 0.14 -0.04 1.64 1.82 1balA13 LEU 20 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 1balA13 LEU 20 HG 0.02 -0.05 0.13 -0.04 1.64 1.70 1balA13 LEU 20 HD13 0.01 0.01 0.07 -0.04 0.93 0.97 1balA13 LEU 20 HD23 0.03 -0.01 0.05 -0.04 0.89 0.91 1balA13 ALA 21 H -0.05 0.27 -0.49 -0.55 8.40 7.58 1balA13 ALA 21 HA -0.03 0.09 0.44 -0.75 4.34 4.09 1balA13 ALA 21 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 1balA13 GLU 22 H -0.20 0.33 -0.66 -0.55 8.60 7.53 1balA13 GLU 22 HA -0.12 0.13 0.72 -0.75 4.29 4.27 1balA13 GLU 22 HB2 -0.25 0.23 0.21 -0.04 2.09 2.24 1balA13 GLU 22 HB3 -0.87 -0.03 0.14 -0.04 1.99 1.18 1balA13 GLU 22 HG2 -0.10 -0.06 0.01 -0.04 2.34 2.14 1balA13 GLU 22 HG3 -0.09 -0.00 0.04 -0.04 2.34 2.25 1balA13 HIS 23 H -0.41 0.31 0.10 -0.55 8.41 7.87 1balA13 HIS 23 HA 0.01 0.18 0.71 -0.75 4.63 4.78 1balA13 HIS 23 HB2 0.02 -0.08 -0.02 -0.04 3.26 3.14 1balA13 HIS 23 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 1balA13 HIS 23 HD2 0.02 -0.06 -0.10 -0.04 6.97 6.78 1balA13 HIS 23 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 1balA13 ASN 24 H 0.00 0.23 -0.03 -0.55 8.53 8.18 1balA13 ASN 24 HA 0.02 0.11 0.34 -0.75 4.76 4.47 1balA13 ASN 24 HB2 0.02 0.00 -0.49 -0.04 2.88 2.38 1balA13 ASN 24 HB3 0.03 0.08 0.27 -0.04 2.79 3.13 1balA13 ASN 24 HD21 -0.00 0.07 -0.05 -0.04 7.03 7.01 1balA13 ASN 24 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.62 1balA13 LEU 25 H 0.08 0.00 -0.04 -0.55 8.37 7.86 1balA13 LEU 25 HA 0.06 0.19 0.74 -0.75 4.35 4.59 1balA13 LEU 25 HB2 0.11 -0.11 -0.02 -0.04 1.64 1.58 1balA13 LEU 25 HB3 0.08 0.06 -0.11 -0.04 1.64 1.63 1balA13 LEU 25 HG 0.10 0.08 -0.28 -0.04 1.64 1.50 1balA13 LEU 25 HD13 0.10 -0.00 -0.12 -0.04 0.93 0.86 1balA13 LEU 25 HD23 0.13 0.02 0.01 -0.04 0.89 1.01 1balA13 ASP 26 H 0.03 0.19 0.15 -0.55 8.40 8.22 1balA13 ASP 26 HA 0.01 0.12 0.70 -0.75 4.63 4.70 1balA13 ASP 26 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 1balA13 ASP 26 HB3 -0.00 -0.09 0.03 -0.04 2.70 2.60 1balA13 ALA 27 H -0.00 0.18 0.20 -0.55 8.40 8.23 1balA13 ALA 27 HA -0.04 0.18 0.60 -0.75 4.34 4.33 1balA13 ALA 27 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1balA13 SER 28 H -0.01 0.00 -0.04 -0.55 8.46 7.86 1balA13 SER 28 HA -0.01 0.11 0.35 -0.75 4.49 4.18 1balA13 SER 28 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.89 1balA13 SER 28 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.92 1balA13 ALA 29 H -0.03 0.00 -0.64 -0.55 8.40 7.19 1balA13 ALA 29 HA -0.03 0.11 0.52 -0.75 4.34 4.19 1balA13 ALA 29 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 1balA13 ILE 30 H -0.08 0.07 -0.37 -0.55 8.25 7.32 1balA13 ILE 30 HA -0.13 0.08 0.71 -0.75 4.18 4.09 1balA13 ILE 30 HB -0.08 -0.05 0.11 -0.04 1.89 1.83 1balA13 ILE 30 HG12 -0.17 0.07 0.07 -0.04 1.49 1.42 1balA13 ILE 30 HG13 -0.18 -0.07 -0.03 -0.04 1.21 0.89 1balA13 ILE 30 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1balA13 ILE 30 HD13 -0.73 0.01 -0.13 -0.04 0.88 -0.01 1balA13 LYS 31 H -0.05 0.11 0.16 -0.55 8.42 8.09 1balA13 LYS 31 HA -0.02 0.13 0.64 -0.75 4.32 4.32 1balA13 LYS 31 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.87 1balA13 LYS 31 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1balA13 LYS 31 HG2 -0.02 0.07 -0.19 -0.04 1.46 1.27 1balA13 LYS 31 HG3 -0.02 0.00 0.04 -0.04 1.46 1.45 1balA13 LYS 31 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1balA13 LYS 31 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1balA13 LYS 31 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1balA13 LYS 31 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1balA13 GLY 32 H -0.01 0.13 0.15 -0.55 8.43 8.15 1balA13 GLY 32 HA2 -0.01 0.01 0.64 -0.51 4.01 4.14 1balA13 GLY 32 HA3 -0.01 0.24 0.00 -0.51 4.01 3.74 1balA13 THR 33 H -0.00 0.13 0.15 -0.55 8.28 8.01 1balA13 THR 33 HA -0.00 0.22 0.69 -0.75 4.39 4.54 1balA13 THR 33 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 1balA13 THR 33 HG23 -0.00 0.04 -0.19 -0.04 1.22 1.02 1balA13 GLY 34 H -0.00 0.10 0.06 -0.55 8.43 8.04 1balA13 GLY 34 HA2 -0.00 0.22 0.55 -0.51 4.01 4.27 1balA13 GLY 34 HA3 -0.00 -0.04 0.36 -0.51 4.01 3.83 1balA13 VAL 35 H -0.00 0.15 0.09 -0.55 8.24 7.93 1balA13 VAL 35 HA -0.00 0.19 0.50 -0.75 4.13 4.07 1balA13 VAL 35 HB 0.00 -0.02 0.23 -0.04 2.12 2.29 1balA13 VAL 35 HG13 0.00 0.03 0.06 -0.04 0.97 1.02 1balA13 VAL 35 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1balA13 GLY 36 H -0.00 0.67 -0.14 -0.55 8.43 8.41 1balA13 GLY 36 HA2 -0.00 0.07 0.29 -0.51 4.01 3.86 1balA13 GLY 36 HA3 -0.00 0.16 0.62 -0.51 4.01 4.28 1balA13 GLY 37 H -0.00 -0.15 -0.23 -0.55 8.43 7.50 1balA13 GLY 37 HA2 -0.00 0.09 0.02 -0.51 4.01 3.61 1balA13 GLY 37 HA3 -0.00 0.29 0.79 -0.51 4.01 4.58 1balA13 ARG 38 H -0.00 -0.20 -0.04 -0.55 8.46 7.67 1balA13 ARG 38 HA -0.00 0.18 0.37 -0.75 4.34 4.13 1balA13 ARG 38 HB2 -0.00 -0.16 0.04 -0.04 1.90 1.73 1balA13 ARG 38 HB3 -0.00 0.08 -0.06 -0.04 1.80 1.77 1balA13 ARG 38 HG2 -0.00 0.07 -0.01 -0.04 1.67 1.69 1balA13 ARG 38 HG3 -0.00 0.00 -0.10 -0.04 1.67 1.53 1balA13 ARG 38 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1balA13 ARG 38 HD3 0.00 0.08 -0.02 -0.04 3.22 3.23 1balA13 LEU 39 H -0.00 0.17 0.12 -0.55 8.37 8.11 1balA13 LEU 39 HA -0.01 0.11 0.75 -0.75 4.35 4.44 1balA13 LEU 39 HB2 -0.01 0.12 0.02 -0.04 1.64 1.73 1balA13 LEU 39 HB3 -0.00 -0.05 0.19 -0.04 1.64 1.73 1balA13 LEU 39 HG -0.00 -0.02 -0.18 -0.04 1.64 1.40 1balA13 LEU 39 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1balA13 LEU 39 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1balA13 THR 40 H -0.00 0.14 0.10 -0.55 8.28 7.96 1balA13 THR 40 HA 0.00 0.22 0.68 -0.75 4.39 4.53 1balA13 THR 40 HB 0.00 -0.19 0.21 -0.04 4.32 4.30 1balA13 THR 40 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 1balA13 ARG 41 H 0.01 0.15 0.19 -0.55 8.46 8.25 1balA13 ARG 41 HA 0.01 0.24 0.79 -0.75 4.34 4.63 1balA13 ARG 41 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 1balA13 ARG 41 HB3 0.01 0.03 0.10 -0.04 1.80 1.90 1balA13 ARG 41 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 1balA13 ARG 41 HG3 0.03 0.03 0.11 -0.04 1.67 1.79 1balA13 ARG 41 HD2 0.02 -0.01 0.00 -0.04 3.22 3.18 1balA13 ARG 41 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 1balA13 GLU 42 H 0.01 0.05 0.08 -0.55 8.60 8.19 1balA13 GLU 42 HA 0.01 0.14 0.44 -0.75 4.29 4.12 1balA13 GLU 42 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 1balA13 GLU 42 HB3 0.00 0.04 -0.02 -0.04 1.99 1.98 1balA13 GLU 42 HG2 0.01 0.04 0.15 -0.04 2.34 2.49 1balA13 GLU 42 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1balA13 ASP 43 H 0.00 -0.07 -1.06 -0.55 8.40 6.73 1balA13 ASP 43 HA 0.00 0.25 0.65 -0.75 4.63 4.77 1balA13 ASP 43 HB2 -0.01 0.03 -0.10 -0.04 2.71 2.59 1balA13 ASP 43 HB3 -0.01 0.26 -0.01 -0.04 2.70 2.90 1balA13 VAL 44 H 0.01 0.08 -0.18 -0.55 8.24 7.60 1balA13 VAL 44 HA -0.00 0.25 0.62 -0.75 4.13 4.24 1balA13 VAL 44 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 1balA13 VAL 44 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 1balA13 VAL 44 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 1balA13 GLU 45 H 0.02 0.34 0.08 -0.55 8.60 8.50 1balA13 GLU 45 HA -0.02 0.03 0.32 -0.75 4.29 3.86 1balA13 GLU 45 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1balA13 GLU 45 HB3 0.01 0.07 0.14 -0.04 1.99 2.16 1balA13 GLU 45 HG2 0.01 -0.01 -0.23 -0.04 2.34 2.07 1balA13 GLU 45 HG3 0.00 0.02 -0.35 -0.04 2.34 1.97 1balA13 LYS 46 H 0.02 0.02 -1.20 -0.55 8.42 6.71 1balA13 LYS 46 HA 0.01 0.09 0.55 -0.75 4.32 4.22 1balA13 LYS 46 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 1balA13 LYS 46 HB3 0.04 0.11 0.01 -0.04 1.79 1.90 1balA13 LYS 46 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 1balA13 LYS 46 HG3 0.02 0.04 0.12 -0.04 1.46 1.59 1balA13 LYS 46 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1balA13 LYS 46 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1balA13 LYS 46 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1balA13 LYS 46 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1balA13 HIS 47 H 0.05 0.14 -0.68 -0.55 8.41 7.38 1balA13 HIS 47 HA -0.02 0.14 0.71 -0.75 4.63 4.71 1balA13 HIS 47 HB2 -0.01 0.03 -0.16 -0.04 3.26 3.08 1balA13 HIS 47 HB3 -0.02 -0.08 -0.02 -0.04 3.20 3.04 1balA13 HIS 47 HD2 -0.00 -0.06 0.03 -0.04 6.97 6.89 1balA13 HIS 47 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1balA13 LEU 48 H -0.03 0.08 0.04 -0.55 8.37 7.92 1balA13 LEU 48 HA -0.08 0.17 0.63 -0.75 4.35 4.32 1balA13 LEU 48 HB2 -0.08 0.02 0.05 -0.04 1.64 1.59 1balA13 LEU 48 HB3 -0.14 -0.07 0.12 -0.04 1.64 1.50 1balA13 LEU 48 HG -0.08 0.09 0.08 -0.04 1.64 1.69 1balA13 LEU 48 HD13 -0.28 -0.02 0.00 -0.04 0.93 0.60 1balA13 LEU 48 HD23 -0.16 -0.01 -0.27 -0.04 0.89 0.41 1balA13 ALA 49 H -0.07 0.10 -0.02 -0.55 8.40 7.86 1balA13 ALA 49 HA -0.04 0.08 0.43 -0.75 4.34 4.05 1balA13 ALA 49 HB3 -0.05 0.06 -0.04 -0.04 1.41 1.33 1balA13 LYS 50 H -0.03 0.17 0.08 -0.55 8.42 8.08 1balA13 LYS 50 HA -0.01 0.10 0.80 -0.75 4.32 4.45 1balA13 LYS 50 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1balA13 LYS 50 HB3 -0.01 0.05 0.13 -0.04 1.79 1.91 1balA13 LYS 50 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 1balA13 LYS 50 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1balA13 LYS 50 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1balA13 LYS 50 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1balA13 LYS 50 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1balA13 LYS 50 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1balA13 ALA 51 H -0.01 0.14 0.08 -0.55 8.40 8.06 1balA13 ALA 51 HA -0.01 0.11 0.16 -0.75 4.34 3.84 1balA13 ALA 51 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46