============================================================================= 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 -2.381 -5.740 -13.676 -99.200 -91.000 PHE 27 1.000 2.638 -1.382 -5.631 -99.200 -91.000 PHE 32 1.000 5.889 8.711 -14.918 -99.200 -91.000 HIS 40 0.900 5.867 12.286 -16.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ff7A15 SER 45 HA 0.01 -0.01 0.11 -0.75 4.49 3.84 1ff7A15 SER 45 HB2 0.01 -0.00 0.15 -0.04 3.95 4.06 1ff7A15 SER 45 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1ff7A15 ASP 46 H 0.01 0.16 0.09 -0.55 8.40 8.12 1ff7A15 ASP 46 HA 0.02 0.14 0.65 -0.75 4.63 4.69 1ff7A15 ASP 46 HB2 0.02 -0.11 0.09 -0.04 2.71 2.66 1ff7A15 ASP 46 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1ff7A15 GLY 47 H 0.03 0.18 0.04 -0.55 8.43 8.13 1ff7A15 GLY 47 HA2 0.01 0.20 0.81 -0.51 4.01 4.52 1ff7A15 GLY 47 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1ff7A15 ASP 48 H 0.01 0.16 0.12 -0.55 8.40 8.13 1ff7A15 ASP 48 HA 0.00 0.08 0.67 -0.75 4.63 4.62 1ff7A15 ASP 48 HB2 -0.00 0.04 0.12 -0.04 2.71 2.82 1ff7A15 ASP 48 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 1ff7A15 GLN 49 H -0.01 0.11 0.18 -0.55 8.47 8.20 1ff7A15 GLN 49 HA -0.01 0.26 0.83 -0.75 4.36 4.69 1ff7A15 GLN 49 HB2 0.02 -0.05 0.00 -0.04 2.15 2.09 1ff7A15 GLN 49 HB3 0.10 -0.03 -0.03 -0.04 2.02 2.02 1ff7A15 GLN 49 HG2 0.18 0.05 -0.16 -0.04 2.40 2.43 1ff7A15 GLN 49 HG3 0.06 -0.07 -0.63 -0.04 2.39 1.71 1ff7A15 GLN 49 HE21 0.04 0.28 -0.10 -0.04 6.97 7.15 1ff7A15 GLN 49 HE22 0.05 0.08 -0.11 -0.04 7.69 7.68 1ff7A15 CYS 50 H -0.07 0.05 0.08 -0.55 8.50 8.01 1ff7A15 CYS 50 HA -0.21 0.18 0.74 -0.75 4.58 4.53 1ff7A15 CYS 50 HB2 -0.10 -0.02 -0.03 -0.04 2.97 2.77 1ff7A15 CYS 50 HB3 -0.06 0.06 0.07 -0.04 2.97 3.01 1ff7A15 ALA 51 H -0.07 0.16 -0.64 -0.55 8.40 7.29 1ff7A15 ALA 51 HA -0.03 0.07 0.32 -0.75 4.34 3.95 1ff7A15 ALA 51 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.30 1ff7A15 SER 52 H -0.08 0.04 -0.50 -0.55 8.46 7.38 1ff7A15 SER 52 HA -0.04 0.22 0.74 -0.75 4.49 4.66 1ff7A15 SER 52 HB2 -0.05 0.01 -0.11 -0.04 3.95 3.76 1ff7A15 SER 52 HB3 -0.03 0.03 0.06 -0.04 3.93 3.96 1ff7A15 SER 53 H -0.08 0.20 -0.32 -0.55 8.46 7.72 1ff7A15 SER 53 HA -0.10 -0.08 0.37 -0.75 4.49 3.93 1ff7A15 SER 53 HB2 -0.04 -0.02 -0.08 -0.04 3.95 3.76 1ff7A15 SER 53 HB3 -0.04 0.20 -0.15 -0.04 3.93 3.90 1ff7A15 PRO 54 HA -0.06 0.14 0.37 -0.51 4.44 4.37 1ff7A15 PRO 54 HB2 -0.08 0.00 -0.08 -0.04 2.28 2.08 1ff7A15 PRO 54 HB3 -0.18 0.03 0.04 -0.04 2.02 1.87 1ff7A15 PRO 54 HG2 -0.69 -0.05 -0.03 -0.04 2.03 1.22 1ff7A15 PRO 54 HG3 -1.00 0.19 0.03 -0.04 2.03 1.22 1ff7A15 PRO 54 HD2 -0.25 0.01 0.18 -0.04 3.68 3.58 1ff7A15 PRO 54 HD3 -0.25 0.03 0.16 -0.04 3.65 3.54 1ff7A15 CYS 55 H -0.10 -0.04 -0.24 -0.55 8.50 7.58 1ff7A15 CYS 55 HA 0.02 -0.01 0.26 -0.75 4.58 4.10 1ff7A15 CYS 55 HB2 -0.03 0.12 -0.22 -0.04 2.97 2.80 1ff7A15 CYS 55 HB3 -0.01 -0.05 -0.27 -0.04 2.97 2.60 1ff7A15 GLN 56 H 0.00 0.20 0.05 -0.55 8.47 8.18 1ff7A15 GLN 56 HA -0.01 0.16 0.84 -0.75 4.36 4.60 1ff7A15 GLN 56 HB2 0.02 0.10 -0.05 -0.04 2.15 2.18 1ff7A15 GLN 56 HB3 0.04 0.20 -0.12 -0.04 2.02 2.09 1ff7A15 GLN 56 HG2 0.04 -0.10 0.10 -0.04 2.40 2.39 1ff7A15 GLN 56 HG3 0.01 0.04 0.12 -0.04 2.39 2.52 1ff7A15 GLN 56 HE21 0.01 0.19 -0.09 -0.04 6.97 7.04 1ff7A15 GLN 56 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.57 1ff7A15 ASN 57 H 0.01 0.14 0.16 -0.55 8.53 8.29 1ff7A15 ASN 57 HA 0.00 -0.00 0.34 -0.75 4.76 4.35 1ff7A15 ASN 57 HB2 -0.01 0.34 -0.30 -0.04 2.88 2.87 1ff7A15 ASN 57 HB3 -0.31 -0.08 0.20 -0.04 2.79 2.56 1ff7A15 ASN 57 HD21 0.11 0.42 0.15 -0.04 7.03 7.66 1ff7A15 ASN 57 HD22 0.15 -0.09 0.03 -0.04 7.74 7.78 1ff7A15 GLY 58 H -0.05 0.07 -0.18 -0.55 8.43 7.73 1ff7A15 GLY 58 HA2 -0.06 0.02 0.19 -0.51 4.01 3.65 1ff7A15 GLY 58 HA3 -0.11 0.02 0.34 -0.51 4.01 3.75 1ff7A15 GLY 59 H -0.07 0.05 -0.76 -0.55 8.43 7.10 1ff7A15 GLY 59 HA2 -0.08 0.07 0.33 -0.51 4.01 3.82 1ff7A15 GLY 59 HA3 -0.04 -0.04 0.04 -0.51 4.01 3.46 1ff7A15 SER 60 H 0.03 0.46 0.03 -0.55 8.46 8.43 1ff7A15 SER 60 HA 0.02 0.08 0.62 -0.75 4.49 4.46 1ff7A15 SER 60 HB2 0.17 0.04 0.29 -0.04 3.95 4.41 1ff7A15 SER 60 HB3 0.09 -0.01 0.05 -0.04 3.93 4.02 1ff7A15 CYS 61 H 0.01 0.18 0.16 -0.55 8.50 8.30 1ff7A15 CYS 61 HA 0.03 0.11 0.60 -0.75 4.58 4.56 1ff7A15 CYS 61 HB2 -0.13 -0.05 -0.03 -0.04 2.97 2.73 1ff7A15 CYS 61 HB3 -0.08 -0.01 0.05 -0.04 2.97 2.89 1ff7A15 LYS 62 H 0.09 0.32 0.23 -0.55 8.42 8.51 1ff7A15 LYS 62 HA 0.12 0.15 0.92 -0.75 4.32 4.75 1ff7A15 LYS 62 HB2 0.27 0.20 0.12 -0.04 1.87 2.42 1ff7A15 LYS 62 HB3 0.26 -0.02 -0.00 -0.04 1.79 1.98 1ff7A15 LYS 62 HG2 0.20 0.07 -0.03 -0.04 1.46 1.65 1ff7A15 LYS 62 HG3 0.51 -0.00 -0.06 -0.04 1.46 1.86 1ff7A15 LYS 62 HD2 0.22 -0.02 -0.05 -0.04 1.69 1.80 1ff7A15 LYS 62 HD3 0.15 0.05 -0.07 -0.04 1.68 1.77 1ff7A15 LYS 62 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 1ff7A15 LYS 62 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 1ff7A15 ASP 63 H 0.07 0.17 0.09 -0.55 8.40 8.18 1ff7A15 ASP 63 HA 0.10 -0.02 0.47 -0.75 4.63 4.42 1ff7A15 ASP 63 HB2 0.04 0.15 0.05 -0.04 2.71 2.91 1ff7A15 ASP 63 HB3 0.03 -0.13 0.13 -0.04 2.70 2.69 1ff7A15 GLN 64 H 0.09 0.21 0.33 -0.55 8.47 8.55 1ff7A15 GLN 64 HA 0.05 0.12 0.82 -0.75 4.36 4.59 1ff7A15 GLN 64 HB2 0.03 0.06 0.03 -0.04 2.15 2.22 1ff7A15 GLN 64 HB3 0.02 -0.09 0.09 -0.04 2.02 2.00 1ff7A15 GLN 64 HG2 0.09 -0.02 -0.57 -0.04 2.40 1.86 1ff7A15 GLN 64 HG3 0.06 -0.02 -0.13 -0.04 2.39 2.25 1ff7A15 GLN 64 HE21 0.16 -0.01 -0.06 -0.04 6.97 7.02 1ff7A15 GLN 64 HE22 0.09 -0.02 -0.02 -0.04 7.69 7.69 1ff7A15 LEU 65 H 0.02 0.03 0.11 -0.55 8.37 7.99 1ff7A15 LEU 65 HA 0.01 0.03 0.37 -0.75 4.35 4.01 1ff7A15 LEU 65 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 1ff7A15 LEU 65 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 1ff7A15 LEU 65 HG 0.01 0.00 0.10 -0.04 1.64 1.71 1ff7A15 LEU 65 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1ff7A15 LEU 65 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1ff7A15 GLN 66 H 0.01 0.09 0.08 -0.55 8.47 8.10 1ff7A15 GLN 66 HA 0.00 0.03 0.34 -0.75 4.36 3.98 1ff7A15 GLN 66 HB2 -0.02 0.10 -0.43 -0.04 2.15 1.76 1ff7A15 GLN 66 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1ff7A15 GLN 66 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.37 1ff7A15 GLN 66 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 1ff7A15 GLN 66 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 1ff7A15 GLN 66 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 1ff7A15 SER 67 H -0.04 0.19 0.31 -0.55 8.46 8.38 1ff7A15 SER 67 HA 0.02 0.12 0.74 -0.75 4.49 4.62 1ff7A15 SER 67 HB2 -0.29 -0.11 0.19 -0.04 3.95 3.70 1ff7A15 SER 67 HB3 -0.10 -0.04 0.05 -0.04 3.93 3.80 1ff7A15 TYR 68 H -0.55 0.07 0.12 -0.55 8.29 7.38 1ff7A15 TYR 68 HA -0.02 0.10 0.97 -0.75 4.56 4.85 1ff7A15 TYR 68 HB2 -0.03 -0.05 0.02 -0.04 3.06 2.96 1ff7A15 TYR 68 HB3 -0.02 -0.04 -0.10 -0.04 2.98 2.78 1ff7A15 TYR 68 HD2 -0.04 -0.03 -0.18 -0.04 7.15 6.86 1ff7A15 TYR 68 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 1ff7A15 ILE 69 H 0.18 0.32 0.24 -0.55 8.25 8.44 1ff7A15 ILE 69 HA -0.19 0.13 0.77 -0.75 4.18 4.13 1ff7A15 ILE 69 HB -0.16 0.07 -0.26 -0.04 1.89 1.50 1ff7A15 ILE 69 HG12 -1.32 -0.02 -0.23 -0.04 1.49 -0.12 1ff7A15 ILE 69 HG13 -0.42 0.01 -0.02 -0.04 1.21 0.75 1ff7A15 ILE 69 HG23 -0.20 0.05 0.06 -0.04 0.93 0.80 1ff7A15 ILE 69 HD13 -0.16 -0.00 -0.05 -0.04 0.88 0.63 1ff7A15 CYS 70 H -0.12 0.20 0.09 -0.55 8.50 8.12 1ff7A15 CYS 70 HA -0.02 0.26 0.64 -0.75 4.58 4.71 1ff7A15 CYS 70 HB2 -0.01 0.05 0.13 -0.04 2.97 3.10 1ff7A15 CYS 70 HB3 -0.00 -0.02 -0.15 -0.04 2.97 2.76 1ff7A15 PHE 71 H 0.07 0.87 0.31 -0.55 8.34 9.03 1ff7A15 PHE 71 HA 0.01 0.08 0.65 -0.75 4.62 4.60 1ff7A15 PHE 71 HB2 -0.00 0.02 0.23 -0.04 3.15 3.35 1ff7A15 PHE 71 HB3 -0.01 0.02 0.10 -0.04 3.06 3.12 1ff7A15 PHE 71 HD2 0.01 0.04 -0.04 -0.04 7.28 7.25 1ff7A15 PHE 71 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1ff7A15 PHE 71 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1ff7A15 CYS 72 H 0.07 0.23 0.12 -0.55 8.50 8.37 1ff7A15 CYS 72 HA -0.04 0.19 0.80 -0.75 4.58 4.77 1ff7A15 CYS 72 HB2 0.02 0.08 -0.00 -0.04 2.97 3.03 1ff7A15 CYS 72 HB3 -0.13 -0.08 0.12 -0.04 2.97 2.84 1ff7A15 LEU 73 H -0.16 0.11 0.12 -0.55 8.37 7.90 1ff7A15 LEU 73 HA 0.04 0.17 0.57 -0.75 4.35 4.37 1ff7A15 LEU 73 HB2 0.12 -0.03 0.08 -0.04 1.64 1.77 1ff7A15 LEU 73 HB3 0.12 -0.04 0.13 -0.04 1.64 1.80 1ff7A15 LEU 73 HG -0.09 0.01 -0.03 -0.04 1.64 1.49 1ff7A15 LEU 73 HD13 -0.19 0.02 0.02 -0.04 0.93 0.74 1ff7A15 LEU 73 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1ff7A15 PRO 74 HA 0.07 0.17 0.45 -0.51 4.44 4.62 1ff7A15 PRO 74 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 1ff7A15 PRO 74 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 1ff7A15 PRO 74 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1ff7A15 PRO 74 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 1ff7A15 PRO 74 HD2 0.07 0.06 0.25 -0.04 3.68 4.02 1ff7A15 PRO 74 HD3 0.05 0.20 0.22 -0.04 3.65 4.09 1ff7A15 ALA 75 H 0.17 0.07 -0.36 -0.55 8.40 7.73 1ff7A15 ALA 75 HA -0.00 0.11 0.61 -0.75 4.34 4.30 1ff7A15 ALA 75 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1ff7A15 PHE 76 H 0.19 0.43 -0.53 -0.55 8.34 7.88 1ff7A15 PHE 76 HA -0.14 0.03 0.93 -0.75 4.62 4.69 1ff7A15 PHE 76 HB2 -0.07 0.09 0.05 -0.04 3.15 3.18 1ff7A15 PHE 76 HB3 -0.08 0.02 -0.05 -0.04 3.06 2.91 1ff7A15 PHE 76 HD2 -0.14 -0.09 -0.23 -0.04 7.28 6.78 1ff7A15 PHE 76 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.14 1ff7A15 PHE 76 HZ -0.09 -0.00 -0.02 -0.04 7.32 7.16 1ff7A15 GLU 77 H 0.05 0.39 0.19 -0.55 8.60 8.67 1ff7A15 GLU 77 HA 0.05 0.20 0.69 -0.75 4.29 4.47 1ff7A15 GLU 77 HB2 0.00 0.01 -0.34 -0.04 2.09 1.73 1ff7A15 GLU 77 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.88 1ff7A15 GLU 77 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1ff7A15 GLU 77 HG3 0.02 -0.13 0.18 -0.04 2.34 2.36 1ff7A15 GLY 78 H 0.02 0.20 0.11 -0.55 8.43 8.21 1ff7A15 GLY 78 HA2 0.01 0.09 0.33 -0.51 4.01 3.94 1ff7A15 GLY 78 HA3 0.03 0.04 0.83 -0.51 4.01 4.40 1ff7A15 ARG 79 H 0.01 0.18 0.13 -0.55 8.46 8.22 1ff7A15 ARG 79 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1ff7A15 ARG 79 HB2 0.00 -0.02 0.17 -0.04 1.90 2.01 1ff7A15 ARG 79 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 1ff7A15 ARG 79 HG2 -0.04 0.03 0.07 -0.04 1.67 1.69 1ff7A15 ARG 79 HG3 -0.03 0.00 0.06 -0.04 1.67 1.67 1ff7A15 ARG 79 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1ff7A15 ARG 79 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1ff7A15 ASN 80 H 0.03 -0.00 -0.25 -0.55 8.53 7.76 1ff7A15 ASN 80 HA 0.06 0.22 0.72 -0.75 4.76 5.00 1ff7A15 ASN 80 HB2 0.04 -0.09 -0.01 -0.04 2.88 2.78 1ff7A15 ASN 80 HB3 0.04 0.19 0.12 -0.04 2.79 3.09 1ff7A15 ASN 80 HD21 0.15 -0.04 -0.19 -0.04 7.03 6.91 1ff7A15 ASN 80 HD22 0.24 -0.05 -0.16 -0.04 7.74 7.73 1ff7A15 CYS 81 H 0.03 0.35 -0.62 -0.55 8.50 7.72 1ff7A15 CYS 81 HA 0.08 0.09 0.05 -0.75 4.58 4.05 1ff7A15 CYS 81 HB2 0.01 -0.07 -0.32 -0.04 2.97 2.55 1ff7A15 CYS 81 HB3 0.01 0.08 0.09 -0.04 2.97 3.12 1ff7A15 GLU 82 H 0.06 -0.01 -0.16 -0.55 8.60 7.95 1ff7A15 GLU 82 HA 0.09 0.20 0.76 -0.75 4.29 4.59 1ff7A15 GLU 82 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 1ff7A15 GLU 82 HB3 0.04 0.10 -0.16 -0.04 1.99 1.93 1ff7A15 GLU 82 HG2 0.04 -0.26 -0.10 -0.04 2.34 1.98 1ff7A15 GLU 82 HG3 0.04 0.06 -0.17 -0.04 2.34 2.22 1ff7A15 THR 83 H 0.09 0.30 -0.19 -0.55 8.28 7.93 1ff7A15 THR 83 HA 0.03 0.17 0.77 -0.75 4.39 4.61 1ff7A15 THR 83 HB 0.02 -0.03 -0.23 -0.04 4.32 4.04 1ff7A15 THR 83 HG23 0.00 0.03 -0.19 -0.04 1.22 1.03 1ff7A15 HIS 84 H 0.05 0.16 -0.03 -0.55 8.41 8.05 1ff7A15 HIS 84 HA -0.66 0.03 0.48 -0.75 4.63 3.72 1ff7A15 HIS 84 HB2 -0.16 -0.03 0.11 -0.04 3.26 3.15 1ff7A15 HIS 84 HB3 -0.17 0.04 0.06 -0.04 3.20 3.08 1ff7A15 HIS 84 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.87 1ff7A15 HIS 84 HE1 -0.16 -0.04 -0.01 -0.04 7.75 7.49 1ff7A15 LYS 85 H -0.32 0.41 0.27 -0.55 8.42 8.22 1ff7A15 LYS 85 HA -0.03 0.04 0.24 -0.75 4.32 3.81 1ff7A15 LYS 85 HB2 -0.09 -0.05 0.07 -0.04 1.87 1.77 1ff7A15 LYS 85 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 1ff7A15 LYS 85 HG2 -0.06 0.01 -0.25 -0.04 1.46 1.12 1ff7A15 LYS 85 HG3 -0.02 0.13 -0.41 -0.04 1.46 1.12 1ff7A15 LYS 85 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.54 1ff7A15 LYS 85 HD3 -0.00 -0.06 -0.13 -0.04 1.68 1.45 1ff7A15 LYS 85 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ff7A15 LYS 85 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1ff7A15 ASP 86 H -0.01 0.14 0.06 -0.55 8.40 8.05 1ff7A15 ASP 86 HA 0.01 -0.03 0.29 -0.75 4.63 4.15 1ff7A15 ASP 86 HB2 -0.02 -0.05 -0.29 -0.04 2.71 2.30 1ff7A15 ASP 86 HB3 -0.04 0.23 -0.04 -0.04 2.70 2.81 1ff7A15 ASP 87 H -0.00 0.01 -0.20 -0.55 8.40 7.66 1ff7A15 ASP 87 HA -0.00 -0.01 0.27 -0.75 4.63 4.13 1ff7A15 ASP 87 HB2 -0.01 0.08 -0.40 -0.04 2.71 2.34 1ff7A15 ASP 87 HB3 -0.01 0.11 0.13 -0.04 2.70 2.90 1ff7A15 GLY 88 H -0.01 0.18 0.40 -0.55 8.43 8.45 1ff7A15 GLY 88 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1ff7A15 GLY 88 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 1ff7A15 SER 89 H -0.01 0.01 0.16 -0.55 8.46 8.08 1ff7A15 SER 89 HA -0.00 0.19 0.76 -0.75 4.49 4.68 1ff7A15 SER 89 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 1ff7A15 SER 89 HB3 -0.01 -0.08 0.15 -0.04 3.93 3.95 1ff7A15 ALA 90 H -0.01 -0.05 0.05 -0.55 8.40 7.86 1ff7A15 ALA 90 HA -0.00 0.01 0.18 -0.75 4.34 3.77 1ff7A15 ALA 90 HB3 -0.00 0.09 -0.12 -0.04 1.41 1.33