============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 24 0.840 -2.759 -5.876 -13.858 -99.200 -91.000 PHE 27 1.000 3.067 -1.196 -5.754 -99.200 -91.000 PHE 32 1.000 5.755 8.819 -14.737 -99.200 -91.000 HIS 40 0.900 4.815 10.386 -18.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ff7A12 SER 45 HA 0.02 -0.09 0.22 -0.75 4.49 3.88 1ff7A12 SER 45 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 1ff7A12 SER 45 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 1ff7A12 ASP 46 H 0.02 0.15 0.09 -0.55 8.40 8.12 1ff7A12 ASP 46 HA 0.01 0.06 0.52 -0.75 4.63 4.47 1ff7A12 ASP 46 HB2 0.02 0.16 -0.31 -0.04 2.71 2.54 1ff7A12 ASP 46 HB3 0.02 -0.01 0.15 -0.04 2.70 2.83 1ff7A12 GLY 47 H 0.01 0.16 0.15 -0.55 8.43 8.20 1ff7A12 GLY 47 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 1ff7A12 GLY 47 HA3 0.01 0.23 0.75 -0.51 4.01 4.49 1ff7A12 ASP 48 H -0.00 0.20 0.07 -0.55 8.40 8.11 1ff7A12 ASP 48 HA -0.03 0.12 0.77 -0.75 4.63 4.74 1ff7A12 ASP 48 HB2 -0.02 0.02 0.21 -0.04 2.71 2.88 1ff7A12 ASP 48 HB3 -0.03 0.02 0.12 -0.04 2.70 2.76 1ff7A12 GLN 49 H -0.04 0.23 -0.07 -0.55 8.47 8.04 1ff7A12 GLN 49 HA -0.14 0.22 0.82 -0.75 4.36 4.51 1ff7A12 GLN 49 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 1ff7A12 GLN 49 HB3 -0.02 -0.02 -0.09 -0.04 2.02 1.84 1ff7A12 GLN 49 HG2 0.12 0.02 -0.14 -0.04 2.40 2.36 1ff7A12 GLN 49 HG3 0.02 0.00 -0.37 -0.04 2.39 2.00 1ff7A12 GLN 49 HE21 0.05 -0.08 -0.17 -0.04 6.97 6.73 1ff7A12 GLN 49 HE22 0.03 0.12 -0.36 -0.04 7.69 7.44 1ff7A12 CYS 50 H -0.11 0.16 0.02 -0.55 8.50 8.02 1ff7A12 CYS 50 HA -0.28 0.18 0.78 -0.75 4.58 4.51 1ff7A12 CYS 50 HB2 -0.13 -0.01 -0.10 -0.04 2.97 2.69 1ff7A12 CYS 50 HB3 0.00 0.05 -0.01 -0.04 2.97 2.98 1ff7A12 ALA 51 H -0.09 0.11 -0.37 -0.55 8.40 7.49 1ff7A12 ALA 51 HA -0.03 0.15 0.47 -0.75 4.34 4.18 1ff7A12 ALA 51 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 1ff7A12 SER 52 H -0.07 -0.05 -0.36 -0.55 8.46 7.44 1ff7A12 SER 52 HA -0.02 0.23 0.81 -0.75 4.49 4.75 1ff7A12 SER 52 HB2 -0.03 0.08 -0.02 -0.04 3.95 3.94 1ff7A12 SER 52 HB3 -0.03 0.02 -0.08 -0.04 3.93 3.80 1ff7A12 SER 53 H -0.05 0.04 -0.06 -0.55 8.46 7.84 1ff7A12 SER 53 HA -0.02 0.05 0.32 -0.75 4.49 4.08 1ff7A12 SER 53 HB2 -0.01 0.24 0.14 -0.04 3.95 4.27 1ff7A12 SER 53 HB3 -0.01 -0.09 -0.21 -0.04 3.93 3.58 1ff7A12 PRO 54 HA -0.02 0.10 0.46 -0.51 4.44 4.46 1ff7A12 PRO 54 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.20 1ff7A12 PRO 54 HB3 -0.19 0.05 0.11 -0.04 2.02 1.96 1ff7A12 PRO 54 HG2 -0.10 0.02 -0.03 -0.04 2.03 1.88 1ff7A12 PRO 54 HG3 -0.57 0.19 0.09 -0.04 2.03 1.71 1ff7A12 PRO 54 HD2 -0.06 0.16 0.09 -0.04 3.68 3.83 1ff7A12 PRO 54 HD3 -0.13 -0.09 0.12 -0.04 3.65 3.51 1ff7A12 CYS 55 H 0.03 -0.01 -0.27 -0.55 8.50 7.71 1ff7A12 CYS 55 HA 0.08 -0.01 0.23 -0.75 4.58 4.12 1ff7A12 CYS 55 HB2 0.03 0.08 -0.24 -0.04 2.97 2.80 1ff7A12 CYS 55 HB3 0.04 -0.02 -0.25 -0.04 2.97 2.69 1ff7A12 GLN 56 H 0.03 0.22 0.07 -0.55 8.47 8.24 1ff7A12 GLN 56 HA 0.03 0.14 0.84 -0.75 4.36 4.62 1ff7A12 GLN 56 HB2 0.04 0.09 -0.07 -0.04 2.15 2.16 1ff7A12 GLN 56 HB3 0.05 0.19 -0.34 -0.04 2.02 1.88 1ff7A12 GLN 56 HG2 0.05 -0.05 0.04 -0.04 2.40 2.41 1ff7A12 GLN 56 HG3 0.05 -0.19 0.18 -0.04 2.39 2.38 1ff7A12 GLN 56 HE21 0.03 0.19 -0.32 -0.04 6.97 6.83 1ff7A12 GLN 56 HE22 0.03 -0.05 -0.05 -0.04 7.69 7.59 1ff7A12 ASN 57 H 0.06 0.12 0.16 -0.55 8.53 8.32 1ff7A12 ASN 57 HA 0.11 -0.01 0.34 -0.75 4.76 4.43 1ff7A12 ASN 57 HB2 0.05 0.38 -0.27 -0.04 2.88 3.01 1ff7A12 ASN 57 HB3 0.06 -0.08 0.20 -0.04 2.79 2.94 1ff7A12 ASN 57 HD21 0.06 0.09 -0.27 -0.04 7.03 6.87 1ff7A12 ASN 57 HD22 0.02 -0.10 -0.23 -0.04 7.74 7.39 1ff7A12 GLY 58 H 0.01 0.05 -0.27 -0.55 8.43 7.67 1ff7A12 GLY 58 HA2 -0.02 0.02 0.19 -0.51 4.01 3.69 1ff7A12 GLY 58 HA3 -0.04 0.01 0.34 -0.51 4.01 3.81 1ff7A12 GLY 59 H -0.03 0.12 -0.66 -0.55 8.43 7.31 1ff7A12 GLY 59 HA2 -0.07 0.05 0.36 -0.51 4.01 3.84 1ff7A12 GLY 59 HA3 -0.02 -0.06 0.09 -0.51 4.01 3.51 1ff7A12 SER 60 H 0.04 0.82 0.26 -0.55 8.46 9.03 1ff7A12 SER 60 HA 0.03 0.08 0.67 -0.75 4.49 4.52 1ff7A12 SER 60 HB2 0.14 0.07 0.29 -0.04 3.95 4.41 1ff7A12 SER 60 HB3 0.04 0.00 0.05 -0.04 3.93 3.98 1ff7A12 CYS 61 H 0.05 0.17 0.18 -0.55 8.50 8.34 1ff7A12 CYS 61 HA 0.14 0.10 0.70 -0.75 4.58 4.77 1ff7A12 CYS 61 HB2 0.04 -0.07 0.02 -0.04 2.97 2.92 1ff7A12 CYS 61 HB3 0.03 0.03 0.14 -0.04 2.97 3.13 1ff7A12 LYS 62 H 0.20 0.37 0.29 -0.55 8.42 8.72 1ff7A12 LYS 62 HA 0.07 0.09 0.77 -0.75 4.32 4.49 1ff7A12 LYS 62 HB2 0.38 -0.02 -0.27 -0.04 1.87 1.93 1ff7A12 LYS 62 HB3 0.35 -0.02 -0.04 -0.04 1.79 2.04 1ff7A12 LYS 62 HG2 -0.01 -0.01 0.11 -0.04 1.46 1.50 1ff7A12 LYS 62 HG3 -0.15 0.02 -0.03 -0.04 1.46 1.25 1ff7A12 LYS 62 HD2 -0.86 -0.04 -0.07 -0.04 1.69 0.69 1ff7A12 LYS 62 HD3 0.16 0.01 -0.09 -0.04 1.68 1.72 1ff7A12 LYS 62 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1ff7A12 LYS 62 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 1ff7A12 ASP 63 H 0.06 0.12 0.13 -0.55 8.40 8.17 1ff7A12 ASP 63 HA 0.11 -0.02 0.53 -0.75 4.63 4.50 1ff7A12 ASP 63 HB2 0.04 -0.06 0.15 -0.04 2.71 2.80 1ff7A12 ASP 63 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 1ff7A12 GLN 64 H 0.09 0.31 0.18 -0.55 8.47 8.50 1ff7A12 GLN 64 HA 0.06 0.12 0.61 -0.75 4.36 4.39 1ff7A12 GLN 64 HB2 0.06 -0.01 -0.33 -0.04 2.15 1.83 1ff7A12 GLN 64 HB3 0.03 -0.13 -0.05 -0.04 2.02 1.84 1ff7A12 GLN 64 HG2 0.12 0.13 -0.83 -0.04 2.40 1.79 1ff7A12 GLN 64 HG3 0.07 -0.04 -0.28 -0.04 2.39 2.10 1ff7A12 GLN 64 HE21 0.09 0.30 0.04 -0.04 6.97 7.36 1ff7A12 GLN 64 HE22 0.07 -0.09 0.00 -0.04 7.69 7.63 1ff7A12 LEU 65 H 0.03 0.08 0.02 -0.55 8.37 7.94 1ff7A12 LEU 65 HA 0.02 0.04 0.37 -0.75 4.35 4.03 1ff7A12 LEU 65 HB2 0.02 -0.01 0.14 -0.04 1.64 1.74 1ff7A12 LEU 65 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1ff7A12 LEU 65 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 1ff7A12 LEU 65 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1ff7A12 LEU 65 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1ff7A12 GLN 66 H 0.03 0.14 0.18 -0.55 8.47 8.27 1ff7A12 GLN 66 HA 0.03 0.04 0.40 -0.75 4.36 4.08 1ff7A12 GLN 66 HB2 0.02 0.08 -0.40 -0.04 2.15 1.80 1ff7A12 GLN 66 HB3 0.03 -0.03 0.13 -0.04 2.02 2.10 1ff7A12 GLN 66 HG2 0.02 0.01 0.05 -0.04 2.40 2.44 1ff7A12 GLN 66 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 1ff7A12 GLN 66 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1ff7A12 GLN 66 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1ff7A12 SER 67 H 0.03 0.19 0.31 -0.55 8.46 8.44 1ff7A12 SER 67 HA 0.16 -0.02 0.31 -0.75 4.49 4.19 1ff7A12 SER 67 HB2 -0.04 0.09 0.07 -0.04 3.95 4.03 1ff7A12 SER 67 HB3 -0.06 -0.08 0.19 -0.04 3.93 3.94 1ff7A12 TYR 68 H -0.20 0.13 0.11 -0.55 8.29 7.78 1ff7A12 TYR 68 HA 0.02 0.14 0.70 -0.75 4.56 4.66 1ff7A12 TYR 68 HB2 0.03 0.03 0.07 -0.04 3.06 3.14 1ff7A12 TYR 68 HB3 0.01 -0.04 -0.24 -0.04 2.98 2.67 1ff7A12 TYR 68 HD2 0.01 -0.03 -0.19 -0.04 7.15 6.90 1ff7A12 TYR 68 HE2 -0.00 0.00 -0.12 -0.04 6.85 6.69 1ff7A12 ILE 69 H 0.21 0.48 0.23 -0.55 8.25 8.62 1ff7A12 ILE 69 HA -0.21 0.10 0.71 -0.75 4.18 4.03 1ff7A12 ILE 69 HB -0.06 0.04 -0.35 -0.04 1.89 1.48 1ff7A12 ILE 69 HG12 -0.67 -0.01 -0.27 -0.04 1.49 0.50 1ff7A12 ILE 69 HG13 -0.31 -0.03 0.02 -0.04 1.21 0.85 1ff7A12 ILE 69 HG23 0.27 0.04 -0.13 -0.04 0.93 1.06 1ff7A12 ILE 69 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.57 1ff7A12 CYS 70 H -0.13 0.19 0.08 -0.55 8.50 8.09 1ff7A12 CYS 70 HA 0.12 0.34 0.93 -0.75 4.58 5.23 1ff7A12 CYS 70 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.97 1ff7A12 CYS 70 HB3 0.03 0.00 -0.18 -0.04 2.97 2.78 1ff7A12 PHE 71 H 0.31 0.77 0.23 -0.55 8.34 9.10 1ff7A12 PHE 71 HA -0.01 0.07 0.66 -0.75 4.62 4.58 1ff7A12 PHE 71 HB2 -0.01 0.02 0.14 -0.04 3.15 3.25 1ff7A12 PHE 71 HB3 -0.02 0.02 0.01 -0.04 3.06 3.04 1ff7A12 PHE 71 HD2 -0.00 0.06 -0.11 -0.04 7.28 7.19 1ff7A12 PHE 71 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.24 1ff7A12 PHE 71 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.18 1ff7A12 CYS 72 H -0.01 0.19 0.15 -0.55 8.50 8.28 1ff7A12 CYS 72 HA -0.08 0.19 0.84 -0.75 4.58 4.78 1ff7A12 CYS 72 HB2 -0.02 0.07 -0.03 -0.04 2.97 2.95 1ff7A12 CYS 72 HB3 -0.20 -0.08 0.12 -0.04 2.97 2.77 1ff7A12 LEU 73 H -0.30 0.13 0.12 -0.55 8.37 7.77 1ff7A12 LEU 73 HA -0.00 0.15 0.55 -0.75 4.35 4.30 1ff7A12 LEU 73 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 1ff7A12 LEU 73 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1ff7A12 LEU 73 HG -0.10 0.04 -0.03 -0.04 1.64 1.51 1ff7A12 LEU 73 HD13 -0.59 0.01 0.04 -0.04 0.93 0.34 1ff7A12 LEU 73 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1ff7A12 PRO 74 HA 0.06 0.16 0.43 -0.51 4.44 4.57 1ff7A12 PRO 74 HB2 0.05 0.01 0.03 -0.04 2.28 2.32 1ff7A12 PRO 74 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1ff7A12 PRO 74 HG2 0.07 -0.00 0.07 -0.04 2.03 2.12 1ff7A12 PRO 74 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1ff7A12 PRO 74 HD2 0.07 0.08 0.25 -0.04 3.68 4.03 1ff7A12 PRO 74 HD3 0.04 0.19 0.23 -0.04 3.65 4.07 1ff7A12 ALA 75 H 0.22 0.04 -0.40 -0.55 8.40 7.71 1ff7A12 ALA 75 HA 0.05 0.17 0.58 -0.75 4.34 4.37 1ff7A12 ALA 75 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 1ff7A12 PHE 76 H 0.25 0.37 -0.57 -0.55 8.34 7.83 1ff7A12 PHE 76 HA -0.09 0.12 0.90 -0.75 4.62 4.79 1ff7A12 PHE 76 HB2 -0.06 0.10 0.04 -0.04 3.15 3.20 1ff7A12 PHE 76 HB3 -0.12 0.00 -0.05 -0.04 3.06 2.85 1ff7A12 PHE 76 HD2 -0.19 -0.10 -0.29 -0.04 7.28 6.66 1ff7A12 PHE 76 HE2 -0.23 -0.01 -0.03 -0.04 7.38 7.06 1ff7A12 PHE 76 HZ 0.17 -0.01 -0.01 -0.04 7.32 7.43 1ff7A12 GLU 77 H -0.03 0.75 0.27 -0.55 8.60 9.05 1ff7A12 GLU 77 HA 0.01 0.16 0.67 -0.75 4.29 4.37 1ff7A12 GLU 77 HB2 -0.02 0.03 -0.42 -0.04 2.09 1.65 1ff7A12 GLU 77 HB3 -0.02 -0.04 -0.09 -0.04 1.99 1.81 1ff7A12 GLU 77 HG2 -0.01 0.05 0.15 -0.04 2.34 2.49 1ff7A12 GLU 77 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 1ff7A12 GLY 78 H -0.01 0.18 0.10 -0.55 8.43 8.14 1ff7A12 GLY 78 HA2 -0.01 0.07 0.34 -0.51 4.01 3.91 1ff7A12 GLY 78 HA3 0.00 0.05 0.85 -0.51 4.01 4.40 1ff7A12 ARG 79 H -0.00 0.19 0.13 -0.55 8.46 8.22 1ff7A12 ARG 79 HA -0.04 0.11 0.41 -0.75 4.34 4.07 1ff7A12 ARG 79 HB2 -0.01 0.07 0.06 -0.04 1.90 1.97 1ff7A12 ARG 79 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 1ff7A12 ARG 79 HG2 0.01 -0.27 0.10 -0.04 1.67 1.47 1ff7A12 ARG 79 HG3 0.02 0.09 -0.12 -0.04 1.67 1.62 1ff7A12 ARG 79 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1ff7A12 ARG 79 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 1ff7A12 ASN 80 H 0.01 -0.06 -0.39 -0.55 8.53 7.55 1ff7A12 ASN 80 HA 0.04 0.23 0.69 -0.75 4.76 4.97 1ff7A12 ASN 80 HB2 0.04 -0.08 -0.04 -0.04 2.88 2.76 1ff7A12 ASN 80 HB3 0.06 0.18 0.09 -0.04 2.79 3.08 1ff7A12 ASN 80 HD21 0.18 -0.02 -0.11 -0.04 7.03 7.04 1ff7A12 ASN 80 HD22 0.25 -0.04 -0.13 -0.04 7.74 7.78 1ff7A12 CYS 81 H 0.01 0.38 -0.44 -0.55 8.50 7.90 1ff7A12 CYS 81 HA 0.05 0.11 0.09 -0.75 4.58 4.07 1ff7A12 CYS 81 HB2 0.02 -0.10 -0.44 -0.04 2.97 2.41 1ff7A12 CYS 81 HB3 0.02 0.14 0.11 -0.04 2.97 3.19 1ff7A12 GLU 82 H 0.03 -0.06 -0.24 -0.55 8.60 7.78 1ff7A12 GLU 82 HA 0.06 0.18 0.73 -0.75 4.29 4.50 1ff7A12 GLU 82 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 1ff7A12 GLU 82 HB3 0.04 0.10 -0.13 -0.04 1.99 1.96 1ff7A12 GLU 82 HG2 0.02 -0.27 -0.09 -0.04 2.34 1.96 1ff7A12 GLU 82 HG3 0.02 0.07 -0.19 -0.04 2.34 2.21 1ff7A12 THR 83 H -0.00 0.32 -0.20 -0.55 8.28 7.84 1ff7A12 THR 83 HA 0.03 0.10 0.79 -0.75 4.39 4.56 1ff7A12 THR 83 HB -0.01 0.00 -0.23 -0.04 4.32 4.03 1ff7A12 THR 83 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.13 1ff7A12 HIS 84 H 0.14 0.09 0.06 -0.55 8.41 8.16 1ff7A12 HIS 84 HA -0.78 0.10 0.54 -0.75 4.63 3.74 1ff7A12 HIS 84 HB2 -0.21 -0.05 0.06 -0.04 3.26 3.03 1ff7A12 HIS 84 HB3 -0.38 0.07 0.07 -0.04 3.20 2.92 1ff7A12 HIS 84 HD2 -0.57 0.04 0.02 -0.04 6.97 6.41 1ff7A12 HIS 84 HE1 0.10 -0.01 -0.02 -0.04 7.75 7.77 1ff7A12 LYS 85 H -0.27 0.53 0.31 -0.55 8.42 8.43 1ff7A12 LYS 85 HA -0.06 0.09 0.82 -0.75 4.32 4.42 1ff7A12 LYS 85 HB2 -0.06 0.01 -0.01 -0.04 1.87 1.78 1ff7A12 LYS 85 HB3 -0.03 -0.06 -0.09 -0.04 1.79 1.57 1ff7A12 LYS 85 HG2 -0.09 0.03 -0.90 -0.04 1.46 0.46 1ff7A12 LYS 85 HG3 -0.02 0.07 -0.66 -0.04 1.46 0.81 1ff7A12 LYS 85 HD2 -0.02 -0.03 -0.21 -0.04 1.69 1.39 1ff7A12 LYS 85 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.46 1ff7A12 LYS 85 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1ff7A12 LYS 85 HE3 -0.04 0.24 -0.23 -0.04 2.99 2.91 1ff7A12 ASP 86 H -0.03 0.17 -0.01 -0.55 8.40 7.98 1ff7A12 ASP 86 HA -0.02 0.24 0.83 -0.75 4.63 4.92 1ff7A12 ASP 86 HB2 -0.02 0.00 0.17 -0.04 2.71 2.82 1ff7A12 ASP 86 HB3 -0.04 0.03 -0.15 -0.04 2.70 2.50 1ff7A12 ASP 87 H -0.01 0.23 -0.16 -0.55 8.40 7.90 1ff7A12 ASP 87 HA -0.01 0.15 0.65 -0.75 4.63 4.67 1ff7A12 ASP 87 HB2 -0.01 -0.07 -0.05 -0.04 2.71 2.53 1ff7A12 ASP 87 HB3 -0.01 0.00 0.21 -0.04 2.70 2.86 1ff7A12 GLY 88 H -0.00 0.20 -0.02 -0.55 8.43 8.07 1ff7A12 GLY 88 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 1ff7A12 GLY 88 HA3 0.00 0.17 0.71 -0.51 4.01 4.37 1ff7A12 SER 89 H 0.01 0.06 0.10 -0.55 8.46 8.08 1ff7A12 SER 89 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 1ff7A12 SER 89 HB2 0.02 -0.01 -0.19 -0.04 3.95 3.72 1ff7A12 SER 89 HB3 0.02 0.25 -0.15 -0.04 3.93 4.02 1ff7A12 ALA 90 H 0.03 0.05 0.05 -0.55 8.40 7.99 1ff7A12 ALA 90 HA 0.03 0.24 0.51 -0.75 4.34 4.36 1ff7A12 ALA 90 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30