============================================================================= 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 26.233 7.233 -8.435 -99.200 -91.000 HIS 23 0.900 -4.920 -9.728 -2.964 -99.200 -91.000 HIS 47 0.900 -13.721 -3.823 1.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA18 TYR 1 HA 0.00 -0.07 0.18 -0.75 4.56 3.92 1balA18 TYR 1 HB2 0.00 -0.00 0.03 -0.04 3.06 3.04 1balA18 TYR 1 HB3 0.00 -0.04 -0.15 -0.04 2.98 2.74 1balA18 TYR 1 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1balA18 TYR 1 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 1balA18 ALA 2 H -0.18 0.12 -0.03 -0.55 8.40 7.75 1balA18 ALA 2 HA 0.02 0.10 0.70 -0.75 4.34 4.41 1balA18 ALA 2 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 1balA18 SER 3 H 0.03 0.13 -0.03 -0.55 8.46 8.05 1balA18 SER 3 HA -0.02 0.17 0.64 -0.75 4.49 4.53 1balA18 SER 3 HB2 0.02 -0.02 0.11 -0.04 3.95 4.01 1balA18 SER 3 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 1balA18 LEU 4 H -0.00 0.12 0.12 -0.55 8.37 8.06 1balA18 LEU 4 HA -0.01 0.12 0.39 -0.75 4.35 4.10 1balA18 LEU 4 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.75 1balA18 LEU 4 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1balA18 LEU 4 HG -0.01 0.02 0.06 -0.04 1.64 1.67 1balA18 LEU 4 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1balA18 LEU 4 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 1balA18 GLU 5 H 0.01 0.03 -0.23 -0.55 8.60 7.86 1balA18 GLU 5 HA 0.00 0.18 0.64 -0.75 4.29 4.35 1balA18 GLU 5 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1balA18 GLU 5 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 1balA18 GLU 5 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.19 1balA18 GLU 5 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 1balA18 GLU 6 H 0.00 0.48 -0.21 -0.55 8.60 8.33 1balA18 GLU 6 HA 0.01 0.13 0.77 -0.75 4.29 4.46 1balA18 GLU 6 HB2 0.01 0.21 -0.02 -0.04 2.09 2.24 1balA18 GLU 6 HB3 0.01 0.04 0.21 -0.04 1.99 2.21 1balA18 GLU 6 HG2 0.01 -0.10 0.08 -0.04 2.34 2.29 1balA18 GLU 6 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 1balA18 GLN 7 H 0.01 0.24 -0.35 -0.55 8.47 7.82 1balA18 GLN 7 HA 0.00 0.15 0.46 -0.75 4.36 4.23 1balA18 GLN 7 HB2 0.00 0.01 0.16 -0.04 2.15 2.29 1balA18 GLN 7 HB3 0.00 -0.02 0.04 -0.04 2.02 2.01 1balA18 GLN 7 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 1balA18 GLN 7 HG3 0.01 -0.01 -0.11 -0.04 2.39 2.24 1balA18 GLN 7 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 1balA18 GLN 7 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1balA18 ASN 8 H 0.01 0.30 -1.04 -0.55 8.53 7.25 1balA18 ASN 8 HA 0.01 0.10 0.66 -0.75 4.76 4.77 1balA18 ASN 8 HB2 0.01 -0.07 -0.00 -0.04 2.88 2.78 1balA18 ASN 8 HB3 0.01 -0.04 -0.06 -0.04 2.79 2.66 1balA18 ASN 8 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 1balA18 ASN 8 HD22 0.02 0.05 -0.05 -0.04 7.74 7.71 1balA18 ASN 9 H 0.01 0.04 0.02 -0.55 8.53 8.05 1balA18 ASN 9 HA 0.01 0.19 0.70 -0.75 4.76 4.90 1balA18 ASN 9 HB2 0.00 0.08 -0.28 -0.04 2.88 2.64 1balA18 ASN 9 HB3 0.00 -0.11 0.13 -0.04 2.79 2.77 1balA18 ASN 9 HD21 0.00 0.01 -0.34 -0.04 7.03 6.66 1balA18 ASN 9 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1balA18 ASP 10 H 0.00 0.19 0.16 -0.55 8.40 8.20 1balA18 ASP 10 HA 0.01 0.11 0.72 -0.75 4.63 4.71 1balA18 ASP 10 HB2 0.00 0.04 0.09 -0.04 2.71 2.81 1balA18 ASP 10 HB3 0.00 0.01 -0.26 -0.04 2.70 2.42 1balA18 ALA 11 H 0.01 0.15 0.15 -0.55 8.40 8.16 1balA18 ALA 11 HA 0.00 0.13 0.78 -0.75 4.34 4.49 1balA18 ALA 11 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1balA18 LEU 12 H 0.00 0.08 0.12 -0.55 8.37 8.02 1balA18 LEU 12 HA 0.00 0.20 0.70 -0.75 4.35 4.50 1balA18 LEU 12 HB2 0.00 0.03 0.01 -0.04 1.64 1.65 1balA18 LEU 12 HB3 0.00 -0.12 0.18 -0.04 1.64 1.67 1balA18 LEU 12 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1balA18 LEU 12 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1balA18 LEU 12 HD23 0.00 0.02 -0.14 -0.04 0.89 0.74 1balA18 SER 13 H 0.01 0.10 0.14 -0.55 8.46 8.16 1balA18 SER 13 HA 0.01 0.27 0.63 -0.75 4.49 4.64 1balA18 SER 13 HB2 0.01 0.11 0.13 -0.04 3.95 4.15 1balA18 SER 13 HB3 0.01 -0.07 0.24 -0.04 3.93 4.06 1balA18 PRO 14 HA 0.00 0.09 0.33 -0.51 4.44 4.35 1balA18 PRO 14 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 1balA18 PRO 14 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 1balA18 PRO 14 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1balA18 PRO 14 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1balA18 PRO 14 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 1balA18 PRO 14 HD3 0.00 0.45 0.34 -0.04 3.65 4.40 1balA18 ALA 15 H 0.00 -0.02 -0.97 -0.55 8.40 6.87 1balA18 ALA 15 HA -0.00 0.18 0.71 -0.75 4.34 4.48 1balA18 ALA 15 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1balA18 ILE 16 H 0.01 0.52 -0.06 -0.55 8.25 8.16 1balA18 ILE 16 HA 0.01 0.02 0.34 -0.75 4.18 3.80 1balA18 ILE 16 HB 0.01 -0.02 0.21 -0.04 1.89 2.05 1balA18 ILE 16 HG12 0.01 0.03 0.02 -0.04 1.49 1.51 1balA18 ILE 16 HG13 0.01 -0.04 0.06 -0.04 1.21 1.21 1balA18 ILE 16 HG23 0.00 -0.04 -0.12 -0.04 0.93 0.73 1balA18 ILE 16 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1balA18 ARG 17 H -0.00 0.12 -0.75 -0.55 8.46 7.27 1balA18 ARG 17 HA -0.00 0.13 0.58 -0.75 4.34 4.29 1balA18 ARG 17 HB2 -0.01 0.07 0.05 -0.04 1.90 1.98 1balA18 ARG 17 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1balA18 ARG 17 HG2 -0.00 -0.08 -0.12 -0.04 1.67 1.43 1balA18 ARG 17 HG3 -0.00 0.04 -0.02 -0.04 1.67 1.64 1balA18 ARG 17 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 1balA18 ARG 17 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 1balA18 ARG 18 H -0.01 0.14 -0.07 -0.55 8.46 7.97 1balA18 ARG 18 HA -0.03 0.13 0.58 -0.75 4.34 4.26 1balA18 ARG 18 HB2 -0.02 0.02 0.13 -0.04 1.90 1.98 1balA18 ARG 18 HB3 -0.03 0.02 0.19 -0.04 1.80 1.93 1balA18 ARG 18 HG2 -0.01 0.00 0.12 -0.04 1.67 1.73 1balA18 ARG 18 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 1balA18 ARG 18 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 1balA18 ARG 18 HD3 -0.01 -0.07 -0.35 -0.04 3.22 2.75 1balA18 LEU 19 H -0.02 0.15 -0.97 -0.55 8.37 6.99 1balA18 LEU 19 HA -0.09 0.17 0.75 -0.75 4.35 4.42 1balA18 LEU 19 HB2 0.01 0.10 -0.10 -0.04 1.64 1.61 1balA18 LEU 19 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 1balA18 LEU 19 HG 0.15 -0.02 -0.10 -0.04 1.64 1.64 1balA18 LEU 19 HD13 0.10 0.00 -0.07 -0.04 0.93 0.92 1balA18 LEU 19 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 1balA18 LEU 20 H -0.00 0.31 0.03 -0.55 8.37 8.16 1balA18 LEU 20 HA 0.04 0.06 0.34 -0.75 4.35 4.04 1balA18 LEU 20 HB2 0.00 0.09 0.07 -0.04 1.64 1.76 1balA18 LEU 20 HB3 0.01 0.02 0.19 -0.04 1.64 1.82 1balA18 LEU 20 HG 0.01 0.08 0.16 -0.04 1.64 1.86 1balA18 LEU 20 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 1balA18 LEU 20 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 1balA18 ALA 21 H -0.06 -0.06 -1.28 -0.55 8.40 6.46 1balA18 ALA 21 HA -0.02 0.19 0.78 -0.75 4.34 4.53 1balA18 ALA 21 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.32 1balA18 GLU 22 H -0.16 0.15 -0.12 -0.55 8.60 7.93 1balA18 GLU 22 HA -0.12 0.05 0.42 -0.75 4.29 3.89 1balA18 GLU 22 HB2 -0.21 0.07 0.22 -0.04 2.09 2.13 1balA18 GLU 22 HB3 -0.70 -0.00 0.22 -0.04 1.99 1.46 1balA18 GLU 22 HG2 -0.32 0.02 -0.18 -0.04 2.34 1.82 1balA18 GLU 22 HG3 -0.11 -0.00 0.08 -0.04 2.34 2.26 1balA18 HIS 23 H -0.35 0.29 -0.15 -0.55 8.41 7.66 1balA18 HIS 23 HA 0.01 0.20 0.67 -0.75 4.63 4.75 1balA18 HIS 23 HB2 0.02 -0.06 -0.17 -0.04 3.26 3.01 1balA18 HIS 23 HB3 0.01 0.08 0.02 -0.04 3.20 3.27 1balA18 HIS 23 HD2 0.01 -0.05 -0.08 -0.04 6.97 6.81 1balA18 HIS 23 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1balA18 ASN 24 H -0.01 -0.08 -0.85 -0.55 8.53 7.04 1balA18 ASN 24 HA 0.02 0.16 0.40 -0.75 4.76 4.59 1balA18 ASN 24 HB2 0.03 0.05 -0.45 -0.04 2.88 2.47 1balA18 ASN 24 HB3 0.03 -0.06 0.10 -0.04 2.79 2.81 1balA18 ASN 24 HD21 0.00 0.06 -0.06 -0.04 7.03 6.99 1balA18 ASN 24 HD22 -0.00 -0.10 0.02 -0.04 7.74 7.62 1balA18 LEU 25 H 0.04 0.30 0.16 -0.55 8.37 8.32 1balA18 LEU 25 HA 0.07 0.23 0.86 -0.75 4.35 4.76 1balA18 LEU 25 HB2 0.06 -0.10 -0.02 -0.04 1.64 1.54 1balA18 LEU 25 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.57 1balA18 LEU 25 HG 0.12 0.11 -0.88 -0.04 1.64 0.94 1balA18 LEU 25 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 1balA18 LEU 25 HD23 0.15 0.02 -0.04 -0.04 0.89 0.97 1balA18 ASP 26 H 0.02 0.22 0.09 -0.55 8.40 8.19 1balA18 ASP 26 HA -0.00 0.17 0.73 -0.75 4.63 4.78 1balA18 ASP 26 HB2 -0.02 -0.18 0.22 -0.04 2.71 2.69 1balA18 ASP 26 HB3 0.00 0.11 0.11 -0.04 2.70 2.87 1balA18 ALA 27 H -0.01 0.41 0.14 -0.55 8.40 8.39 1balA18 ALA 27 HA -0.05 0.04 0.30 -0.75 4.34 3.87 1balA18 ALA 27 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1balA18 SER 28 H -0.03 -0.10 -0.91 -0.55 8.46 6.88 1balA18 SER 28 HA -0.02 0.16 0.53 -0.75 4.49 4.40 1balA18 SER 28 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.86 1balA18 SER 28 HB3 -0.02 0.04 -0.09 -0.04 3.93 3.82 1balA18 ALA 29 H -0.06 0.36 -0.04 -0.55 8.40 8.12 1balA18 ALA 29 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1balA18 ALA 29 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.36 1balA18 ILE 30 H -0.11 0.10 -0.38 -0.55 8.25 7.31 1balA18 ILE 30 HA -0.09 0.09 0.63 -0.75 4.18 4.05 1balA18 ILE 30 HB -0.07 -0.02 -0.13 -0.04 1.89 1.63 1balA18 ILE 30 HG12 -0.19 0.05 -0.05 -0.04 1.49 1.26 1balA18 ILE 30 HG13 -0.17 -0.06 -0.13 -0.04 1.21 0.81 1balA18 ILE 30 HG23 -0.06 0.03 -0.12 -0.04 0.93 0.74 1balA18 ILE 30 HD13 -0.74 0.03 -0.17 -0.04 0.88 -0.04 1balA18 LYS 31 H -0.03 0.10 0.11 -0.55 8.42 8.04 1balA18 LYS 31 HA -0.02 0.20 0.68 -0.75 4.32 4.42 1balA18 LYS 31 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1balA18 LYS 31 HB3 -0.01 0.03 -0.11 -0.04 1.79 1.65 1balA18 LYS 31 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 1balA18 LYS 31 HG3 -0.02 0.07 -0.14 -0.04 1.46 1.34 1balA18 LYS 31 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 1balA18 LYS 31 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1balA18 LYS 31 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1balA18 LYS 31 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1balA18 GLY 32 H -0.01 0.24 0.05 -0.55 8.43 8.16 1balA18 GLY 32 HA2 -0.01 -0.02 0.62 -0.51 4.01 4.10 1balA18 GLY 32 HA3 -0.01 0.10 -0.17 -0.51 4.01 3.43 1balA18 THR 33 H -0.00 0.11 0.10 -0.55 8.28 7.94 1balA18 THR 33 HA -0.00 0.20 0.66 -0.75 4.39 4.49 1balA18 THR 33 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 1balA18 THR 33 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1balA18 GLY 34 H -0.00 0.02 -0.14 -0.55 8.43 7.76 1balA18 GLY 34 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1balA18 GLY 34 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 1balA18 VAL 35 H 0.00 0.09 0.15 -0.55 8.24 7.93 1balA18 VAL 35 HA 0.00 0.12 0.51 -0.75 4.13 4.01 1balA18 VAL 35 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 1balA18 VAL 35 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1balA18 VAL 35 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1balA18 GLY 36 H -0.00 0.20 0.16 -0.55 8.43 8.24 1balA18 GLY 36 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 1balA18 GLY 36 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 1balA18 GLY 37 H -0.00 0.15 -1.21 -0.55 8.43 6.81 1balA18 GLY 37 HA2 -0.00 0.27 0.06 -0.51 4.01 3.83 1balA18 GLY 37 HA3 -0.00 0.13 0.67 -0.51 4.01 4.29 1balA18 ARG 38 H -0.00 0.07 -0.36 -0.55 8.46 7.62 1balA18 ARG 38 HA -0.00 0.14 0.61 -0.75 4.34 4.34 1balA18 ARG 38 HB2 -0.00 -0.00 0.04 -0.04 1.90 1.89 1balA18 ARG 38 HB3 -0.00 0.06 -0.07 -0.04 1.80 1.75 1balA18 ARG 38 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.62 1balA18 ARG 38 HG3 -0.00 0.04 -0.18 -0.04 1.67 1.49 1balA18 ARG 38 HD2 -0.00 0.08 -0.01 -0.04 3.22 3.24 1balA18 ARG 38 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1balA18 LEU 39 H -0.00 0.16 0.15 -0.55 8.37 8.13 1balA18 LEU 39 HA -0.01 -0.01 0.46 -0.75 4.35 4.05 1balA18 LEU 39 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 1balA18 LEU 39 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.64 1balA18 LEU 39 HG -0.00 0.06 0.01 -0.04 1.64 1.66 1balA18 LEU 39 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1balA18 LEU 39 HD23 -0.01 0.04 0.02 -0.04 0.89 0.89 1balA18 THR 40 H -0.00 0.10 0.13 -0.55 8.28 7.96 1balA18 THR 40 HA 0.00 0.26 0.73 -0.75 4.39 4.63 1balA18 THR 40 HB 0.00 -0.02 0.19 -0.04 4.32 4.45 1balA18 THR 40 HG23 0.00 0.08 -0.27 -0.04 1.22 0.99 1balA18 ARG 41 H 0.01 0.17 0.19 -0.55 8.46 8.28 1balA18 ARG 41 HA 0.02 0.22 0.79 -0.75 4.34 4.61 1balA18 ARG 41 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 1balA18 ARG 41 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 1balA18 ARG 41 HG2 0.02 0.06 -0.03 -0.04 1.67 1.68 1balA18 ARG 41 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.58 1balA18 ARG 41 HD2 0.03 0.06 -0.02 -0.04 3.22 3.25 1balA18 ARG 41 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1balA18 GLU 42 H 0.01 0.11 0.14 -0.55 8.60 8.31 1balA18 GLU 42 HA 0.01 0.12 0.32 -0.75 4.29 3.99 1balA18 GLU 42 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 1balA18 GLU 42 HB3 0.01 0.10 0.10 -0.04 1.99 2.16 1balA18 GLU 42 HG2 0.01 0.10 0.06 -0.04 2.34 2.46 1balA18 GLU 42 HG3 0.01 -0.07 0.11 -0.04 2.34 2.34 1balA18 ASP 43 H 0.01 -0.17 -1.40 -0.55 8.40 6.29 1balA18 ASP 43 HA 0.01 0.23 0.69 -0.75 4.63 4.81 1balA18 ASP 43 HB2 0.00 -0.03 -0.01 -0.04 2.71 2.63 1balA18 ASP 43 HB3 -0.01 0.17 -0.05 -0.04 2.70 2.77 1balA18 VAL 44 H 0.01 0.16 0.04 -0.55 8.24 7.91 1balA18 VAL 44 HA 0.04 0.13 0.44 -0.75 4.13 3.99 1balA18 VAL 44 HB 0.03 0.01 0.14 -0.04 2.12 2.26 1balA18 VAL 44 HG13 0.06 0.00 -0.08 -0.04 0.97 0.91 1balA18 VAL 44 HG23 0.00 -0.01 0.00 -0.04 0.95 0.90 1balA18 GLU 45 H 0.03 0.52 -0.27 -0.55 8.60 8.33 1balA18 GLU 45 HA 0.02 0.06 0.38 -0.75 4.29 4.00 1balA18 GLU 45 HB2 0.02 -0.02 -0.07 -0.04 2.09 1.98 1balA18 GLU 45 HB3 0.01 0.06 -0.10 -0.04 1.99 1.92 1balA18 GLU 45 HG2 0.00 0.03 0.10 -0.04 2.34 2.43 1balA18 GLU 45 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1balA18 LYS 46 H 0.04 0.25 -0.63 -0.55 8.42 7.52 1balA18 LYS 46 HA 0.01 0.15 0.63 -0.75 4.32 4.35 1balA18 LYS 46 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 1balA18 LYS 46 HB3 0.04 0.00 0.13 -0.04 1.79 1.93 1balA18 LYS 46 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 1balA18 LYS 46 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1balA18 LYS 46 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 1balA18 LYS 46 HD3 0.01 0.02 0.11 -0.04 1.68 1.78 1balA18 LYS 46 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.93 1balA18 LYS 46 HE3 -0.00 0.06 -0.01 -0.04 2.99 3.00 1balA18 HIS 47 H 0.08 0.31 -0.74 -0.55 8.41 7.52 1balA18 HIS 47 HA -0.01 0.17 0.71 -0.75 4.63 4.75 1balA18 HIS 47 HB2 0.00 0.03 -0.15 -0.04 3.26 3.10 1balA18 HIS 47 HB3 0.00 0.01 -0.00 -0.04 3.20 3.16 1balA18 HIS 47 HD2 0.01 -0.03 0.06 -0.04 6.97 6.96 1balA18 HIS 47 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1balA18 LEU 48 H 0.00 0.14 -0.18 -0.55 8.37 7.79 1balA18 LEU 48 HA -0.03 0.07 0.43 -0.75 4.35 4.06 1balA18 LEU 48 HB2 -0.05 0.06 0.18 -0.04 1.64 1.79 1balA18 LEU 48 HB3 -0.11 0.02 0.16 -0.04 1.64 1.66 1balA18 LEU 48 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1balA18 LEU 48 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1balA18 LEU 48 HD23 -0.26 0.01 -0.03 -0.04 0.89 0.57 1balA18 ALA 49 H -0.08 0.51 0.27 -0.55 8.40 8.56 1balA18 ALA 49 HA -0.08 0.12 0.54 -0.75 4.34 4.17 1balA18 ALA 49 HB3 -0.13 0.00 0.05 -0.04 1.41 1.29 1balA18 LYS 50 H -0.05 0.03 0.13 -0.55 8.42 7.98 1balA18 LYS 50 HA -0.02 0.24 0.74 -0.75 4.32 4.52 1balA18 LYS 50 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.83 1balA18 LYS 50 HB3 -0.02 0.04 0.05 -0.04 1.79 1.82 1balA18 LYS 50 HG2 -0.03 0.02 0.10 -0.04 1.46 1.51 1balA18 LYS 50 HG3 -0.03 -0.23 0.21 -0.04 1.46 1.37 1balA18 LYS 50 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1balA18 LYS 50 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1balA18 LYS 50 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1balA18 LYS 50 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 1balA18 ALA 51 H -0.02 -0.03 0.04 -0.55 8.40 7.85 1balA18 ALA 51 HA 0.00 0.06 0.17 -0.75 4.34 3.82 1balA18 ALA 51 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45