============================================================================= 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 -2.464 -5.760 -13.791 -99.200 -91.000 PHE 27 1.000 2.171 -0.856 -5.604 -99.200 -91.000 PHE 32 1.000 6.335 8.659 -15.387 -99.200 -91.000 HIS 40 0.900 6.422 11.419 -18.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ff7A16 SER 45 HA 0.01 -0.10 0.23 -0.75 4.49 3.87 1ff7A16 SER 45 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 1ff7A16 SER 45 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1ff7A16 ASP 46 H 0.01 0.06 0.10 -0.55 8.40 8.03 1ff7A16 ASP 46 HA 0.02 -0.02 0.59 -0.75 4.63 4.47 1ff7A16 ASP 46 HB2 0.03 0.23 -0.14 -0.04 2.71 2.79 1ff7A16 ASP 46 HB3 0.02 -0.15 -0.10 -0.04 2.70 2.44 1ff7A16 GLY 47 H 0.02 -0.10 -0.07 -0.55 8.43 7.73 1ff7A16 GLY 47 HA2 0.01 -0.05 0.27 -0.51 4.01 3.74 1ff7A16 GLY 47 HA3 0.02 0.14 0.29 -0.51 4.01 3.95 1ff7A16 ASP 48 H 0.01 0.14 0.13 -0.55 8.40 8.14 1ff7A16 ASP 48 HA 0.01 0.09 0.82 -0.75 4.63 4.80 1ff7A16 ASP 48 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 1ff7A16 ASP 48 HB3 -0.00 -0.10 0.02 -0.04 2.70 2.58 1ff7A16 GLN 49 H 0.01 0.08 0.16 -0.55 8.47 8.17 1ff7A16 GLN 49 HA -0.00 0.26 0.83 -0.75 4.36 4.70 1ff7A16 GLN 49 HB2 0.07 -0.06 -0.03 -0.04 2.15 2.09 1ff7A16 GLN 49 HB3 0.04 -0.04 -0.06 -0.04 2.02 1.93 1ff7A16 GLN 49 HG2 0.08 0.01 -0.51 -0.04 2.40 1.94 1ff7A16 GLN 49 HG3 0.20 0.18 -0.29 -0.04 2.39 2.43 1ff7A16 GLN 49 HE21 0.10 0.55 0.10 -0.04 6.97 7.68 1ff7A16 GLN 49 HE22 0.10 -0.11 -0.03 -0.04 7.69 7.61 1ff7A16 CYS 50 H -0.05 0.03 0.10 -0.55 8.50 8.03 1ff7A16 CYS 50 HA -0.18 0.08 0.40 -0.75 4.58 4.14 1ff7A16 CYS 50 HB2 -0.04 -0.06 0.11 -0.04 2.97 2.94 1ff7A16 CYS 50 HB3 -0.05 0.10 -0.00 -0.04 2.97 2.97 1ff7A16 ALA 51 H -0.04 0.00 -0.42 -0.55 8.40 7.39 1ff7A16 ALA 51 HA -0.03 0.07 0.29 -0.75 4.34 3.92 1ff7A16 ALA 51 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.31 1ff7A16 SER 52 H -0.07 0.21 -0.66 -0.55 8.46 7.39 1ff7A16 SER 52 HA -0.03 0.10 0.54 -0.75 4.49 4.34 1ff7A16 SER 52 HB2 -0.07 0.15 0.08 -0.04 3.95 4.07 1ff7A16 SER 52 HB3 -0.04 -0.01 -0.06 -0.04 3.93 3.78 1ff7A16 SER 53 H -0.11 0.18 -0.23 -0.55 8.46 7.75 1ff7A16 SER 53 HA -0.11 -0.08 0.34 -0.75 4.49 3.88 1ff7A16 SER 53 HB2 -0.04 0.20 -0.08 -0.04 3.95 3.99 1ff7A16 SER 53 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.95 1ff7A16 PRO 54 HA -0.03 0.13 0.38 -0.51 4.44 4.41 1ff7A16 PRO 54 HB2 0.10 -0.03 -0.08 -0.04 2.28 2.23 1ff7A16 PRO 54 HB3 -0.01 0.03 0.00 -0.04 2.02 2.01 1ff7A16 PRO 54 HG2 -0.78 -0.04 -0.06 -0.04 2.03 1.11 1ff7A16 PRO 54 HG3 -0.68 0.04 -0.04 -0.04 2.03 1.31 1ff7A16 PRO 54 HD2 -0.35 0.00 0.12 -0.04 3.68 3.42 1ff7A16 PRO 54 HD3 -0.24 0.14 -0.04 -0.04 3.65 3.47 1ff7A16 CYS 55 H -0.13 -0.01 -0.22 -0.55 8.50 7.58 1ff7A16 CYS 55 HA 0.02 0.09 0.56 -0.75 4.58 4.50 1ff7A16 CYS 55 HB2 -0.06 -0.03 -0.09 -0.04 2.97 2.74 1ff7A16 CYS 55 HB3 -0.01 0.08 -0.08 -0.04 2.97 2.92 1ff7A16 GLN 56 H -0.01 0.64 0.20 -0.55 8.47 8.76 1ff7A16 GLN 56 HA -0.02 0.17 0.84 -0.75 4.36 4.60 1ff7A16 GLN 56 HB2 0.02 0.00 -0.12 -0.04 2.15 2.01 1ff7A16 GLN 56 HB3 0.03 0.07 0.18 -0.04 2.02 2.25 1ff7A16 GLN 56 HG2 0.03 -0.05 0.10 -0.04 2.40 2.44 1ff7A16 GLN 56 HG3 0.01 -0.04 0.18 -0.04 2.39 2.49 1ff7A16 GLN 56 HE21 -0.00 0.10 -0.71 -0.04 6.97 6.31 1ff7A16 GLN 56 HE22 0.00 0.02 -0.12 -0.04 7.69 7.56 1ff7A16 ASN 57 H -0.00 0.14 0.18 -0.55 8.53 8.30 1ff7A16 ASN 57 HA -0.07 -0.00 0.32 -0.75 4.76 4.25 1ff7A16 ASN 57 HB2 -0.16 0.36 -0.30 -0.04 2.88 2.74 1ff7A16 ASN 57 HB3 -0.75 -0.08 0.13 -0.04 2.79 2.04 1ff7A16 ASN 57 HD21 0.19 -0.08 -0.69 -0.04 7.03 6.40 1ff7A16 ASN 57 HD22 0.31 -0.11 -0.36 -0.04 7.74 7.54 1ff7A16 GLY 58 H -0.07 0.01 -0.57 -0.55 8.43 7.26 1ff7A16 GLY 58 HA2 -0.06 0.02 0.19 -0.51 4.01 3.66 1ff7A16 GLY 58 HA3 -0.08 0.00 0.33 -0.51 4.01 3.74 1ff7A16 GLY 59 H -0.09 0.39 -0.36 -0.55 8.43 7.82 1ff7A16 GLY 59 HA2 -0.07 0.10 0.28 -0.51 4.01 3.80 1ff7A16 GLY 59 HA3 -0.05 -0.05 0.06 -0.51 4.01 3.46 1ff7A16 SER 60 H 0.07 0.49 0.14 -0.55 8.46 8.61 1ff7A16 SER 60 HA 0.04 0.13 0.65 -0.75 4.49 4.55 1ff7A16 SER 60 HB2 0.18 0.05 0.32 -0.04 3.95 4.45 1ff7A16 SER 60 HB3 0.12 -0.01 0.08 -0.04 3.93 4.08 1ff7A16 CYS 61 H 0.02 0.24 0.14 -0.55 8.50 8.35 1ff7A16 CYS 61 HA 0.07 0.24 0.72 -0.75 4.58 4.85 1ff7A16 CYS 61 HB2 -0.15 -0.06 -0.08 -0.04 2.97 2.64 1ff7A16 CYS 61 HB3 -0.09 0.02 -0.05 -0.04 2.97 2.82 1ff7A16 LYS 62 H 0.13 0.65 0.38 -0.55 8.42 9.03 1ff7A16 LYS 62 HA 0.09 0.13 0.93 -0.75 4.32 4.71 1ff7A16 LYS 62 HB2 0.36 0.09 -0.01 -0.04 1.87 2.27 1ff7A16 LYS 62 HB3 0.19 -0.03 -0.03 -0.04 1.79 1.88 1ff7A16 LYS 62 HG2 0.10 0.02 -0.03 -0.04 1.46 1.51 1ff7A16 LYS 62 HG3 0.09 0.03 0.05 -0.04 1.46 1.59 1ff7A16 LYS 62 HD2 0.23 -0.02 -0.06 -0.04 1.69 1.80 1ff7A16 LYS 62 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1ff7A16 LYS 62 HE2 0.25 0.03 -0.28 -0.04 2.99 2.94 1ff7A16 LYS 62 HE3 -0.15 -0.01 -0.08 -0.04 2.99 2.71 1ff7A16 ASP 63 H 0.06 0.14 0.14 -0.55 8.40 8.19 1ff7A16 ASP 63 HA 0.09 0.00 0.51 -0.75 4.63 4.48 1ff7A16 ASP 63 HB2 0.04 0.28 0.10 -0.04 2.71 3.09 1ff7A16 ASP 63 HB3 0.03 -0.19 0.20 -0.04 2.70 2.70 1ff7A16 GLN 64 H 0.09 0.24 0.35 -0.55 8.47 8.61 1ff7A16 GLN 64 HA 0.04 0.11 0.78 -0.75 4.36 4.54 1ff7A16 GLN 64 HB2 0.03 0.03 -0.09 -0.04 2.15 2.08 1ff7A16 GLN 64 HB3 0.01 -0.11 0.05 -0.04 2.02 1.94 1ff7A16 GLN 64 HG2 0.06 0.04 -0.17 -0.04 2.40 2.28 1ff7A16 GLN 64 HG3 0.08 0.04 -0.24 -0.04 2.39 2.22 1ff7A16 GLN 64 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.92 1ff7A16 GLN 64 HE22 0.08 0.00 -0.06 -0.04 7.69 7.67 1ff7A16 LEU 65 H 0.01 0.04 0.08 -0.55 8.37 7.95 1ff7A16 LEU 65 HA 0.01 -0.02 0.36 -0.75 4.35 3.94 1ff7A16 LEU 65 HB2 0.00 -0.05 0.15 -0.04 1.64 1.71 1ff7A16 LEU 65 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.59 1ff7A16 LEU 65 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 1ff7A16 LEU 65 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1ff7A16 LEU 65 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1ff7A16 GLN 66 H 0.01 0.11 -0.02 -0.55 8.47 8.03 1ff7A16 GLN 66 HA 0.01 0.13 0.43 -0.75 4.36 4.17 1ff7A16 GLN 66 HB2 -0.01 0.05 -0.43 -0.04 2.15 1.72 1ff7A16 GLN 66 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.04 1ff7A16 GLN 66 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1ff7A16 GLN 66 HG3 0.00 0.10 0.06 -0.04 2.39 2.51 1ff7A16 GLN 66 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1ff7A16 GLN 66 HE22 -0.00 -0.03 -0.06 -0.04 7.69 7.56 1ff7A16 SER 67 H -0.04 0.15 0.32 -0.55 8.46 8.35 1ff7A16 SER 67 HA -0.00 0.07 0.51 -0.75 4.49 4.31 1ff7A16 SER 67 HB2 -0.11 -0.04 0.13 -0.04 3.95 3.89 1ff7A16 SER 67 HB3 -0.17 0.07 0.12 -0.04 3.93 3.92 1ff7A16 TYR 68 H -0.65 0.09 0.12 -0.55 8.29 7.30 1ff7A16 TYR 68 HA -0.01 0.06 0.89 -0.75 4.56 4.75 1ff7A16 TYR 68 HB2 -0.01 -0.05 0.03 -0.04 3.06 2.99 1ff7A16 TYR 68 HB3 -0.01 0.03 -0.18 -0.04 2.98 2.78 1ff7A16 TYR 68 HD2 -0.03 0.01 -0.28 -0.04 7.15 6.82 1ff7A16 TYR 68 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.69 1ff7A16 ILE 69 H 0.24 0.35 0.26 -0.55 8.25 8.55 1ff7A16 ILE 69 HA -0.10 0.14 0.80 -0.75 4.18 4.26 1ff7A16 ILE 69 HB -0.06 0.06 -0.24 -0.04 1.89 1.61 1ff7A16 ILE 69 HG12 -0.80 -0.01 -0.18 -0.04 1.49 0.46 1ff7A16 ILE 69 HG13 -0.37 0.02 0.04 -0.04 1.21 0.85 1ff7A16 ILE 69 HG23 0.10 0.05 0.07 -0.04 0.93 1.11 1ff7A16 ILE 69 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.71 1ff7A16 CYS 70 H -0.12 0.23 0.13 -0.55 8.50 8.19 1ff7A16 CYS 70 HA -0.01 0.34 0.80 -0.75 4.58 4.96 1ff7A16 CYS 70 HB2 0.03 0.08 0.07 -0.04 2.97 3.11 1ff7A16 CYS 70 HB3 -0.01 -0.00 -0.30 -0.04 2.97 2.61 1ff7A16 PHE 71 H 0.19 0.67 0.18 -0.55 8.34 8.83 1ff7A16 PHE 71 HA 0.01 0.09 0.78 -0.75 4.62 4.75 1ff7A16 PHE 71 HB2 -0.01 -0.03 0.29 -0.04 3.15 3.37 1ff7A16 PHE 71 HB3 -0.00 0.06 0.10 -0.04 3.06 3.17 1ff7A16 PHE 71 HD2 0.01 0.15 0.03 -0.04 7.28 7.43 1ff7A16 PHE 71 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1ff7A16 PHE 71 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1ff7A16 CYS 72 H 0.04 0.17 0.05 -0.55 8.50 8.21 1ff7A16 CYS 72 HA -0.03 0.06 0.35 -0.75 4.58 4.20 1ff7A16 CYS 72 HB2 0.05 0.10 -0.04 -0.04 2.97 3.04 1ff7A16 CYS 72 HB3 0.06 -0.14 0.03 -0.04 2.97 2.88 1ff7A16 LEU 73 H 0.01 0.03 0.09 -0.55 8.37 7.95 1ff7A16 LEU 73 HA 0.04 0.26 0.75 -0.75 4.35 4.65 1ff7A16 LEU 73 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 1ff7A16 LEU 73 HB3 0.23 -0.15 0.06 -0.04 1.64 1.74 1ff7A16 LEU 73 HG -0.02 0.09 0.00 -0.04 1.64 1.67 1ff7A16 LEU 73 HD13 -0.29 -0.00 -0.09 -0.04 0.93 0.50 1ff7A16 LEU 73 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1ff7A16 PRO 74 HA 0.06 0.14 0.44 -0.51 4.44 4.56 1ff7A16 PRO 74 HB2 0.04 0.04 0.03 -0.04 2.28 2.34 1ff7A16 PRO 74 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1ff7A16 PRO 74 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 1ff7A16 PRO 74 HG3 0.04 0.07 0.09 -0.04 2.03 2.20 1ff7A16 PRO 74 HD2 0.09 0.08 0.23 -0.04 3.68 4.04 1ff7A16 PRO 74 HD3 0.05 0.20 0.20 -0.04 3.65 4.06 1ff7A16 ALA 75 H 0.17 0.08 -0.29 -0.55 8.40 7.82 1ff7A16 ALA 75 HA -0.06 0.19 0.78 -0.75 4.34 4.49 1ff7A16 ALA 75 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 1ff7A16 PHE 76 H 0.15 0.46 -0.43 -0.55 8.34 7.96 1ff7A16 PHE 76 HA -0.16 -0.04 0.94 -0.75 4.62 4.60 1ff7A16 PHE 76 HB2 -0.07 -0.11 0.06 -0.04 3.15 2.98 1ff7A16 PHE 76 HB3 -0.07 0.01 0.02 -0.04 3.06 2.98 1ff7A16 PHE 76 HD2 -0.13 -0.14 -0.25 -0.04 7.28 6.72 1ff7A16 PHE 76 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.22 1ff7A16 PHE 76 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 1ff7A16 GLU 77 H 0.13 0.38 0.24 -0.55 8.60 8.80 1ff7A16 GLU 77 HA 0.05 0.18 0.70 -0.75 4.29 4.47 1ff7A16 GLU 77 HB2 0.01 -0.00 -0.34 -0.04 2.09 1.71 1ff7A16 GLU 77 HB3 0.03 -0.01 -0.07 -0.04 1.99 1.89 1ff7A16 GLU 77 HG2 0.02 -0.16 0.17 -0.04 2.34 2.32 1ff7A16 GLU 77 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 1ff7A16 GLY 78 H 0.03 0.18 0.10 -0.55 8.43 8.19 1ff7A16 GLY 78 HA2 0.02 0.08 0.37 -0.51 4.01 3.97 1ff7A16 GLY 78 HA3 0.04 0.03 0.81 -0.51 4.01 4.38 1ff7A16 ARG 79 H 0.01 0.18 0.14 -0.55 8.46 8.24 1ff7A16 ARG 79 HA -0.02 0.15 0.49 -0.75 4.34 4.21 1ff7A16 ARG 79 HB2 -0.01 -0.01 0.16 -0.04 1.90 2.00 1ff7A16 ARG 79 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1ff7A16 ARG 79 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 1ff7A16 ARG 79 HG3 -0.05 0.03 0.09 -0.04 1.67 1.70 1ff7A16 ARG 79 HD2 -0.04 0.04 0.04 -0.04 3.22 3.22 1ff7A16 ARG 79 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.13 1ff7A16 ASN 80 H 0.02 0.02 -0.15 -0.55 8.53 7.87 1ff7A16 ASN 80 HA 0.06 0.21 0.63 -0.75 4.76 4.91 1ff7A16 ASN 80 HB2 0.04 -0.05 -0.00 -0.04 2.88 2.82 1ff7A16 ASN 80 HB3 0.05 0.11 0.09 -0.04 2.79 2.99 1ff7A16 ASN 80 HD21 0.04 0.05 -0.12 -0.04 7.03 6.96 1ff7A16 ASN 80 HD22 0.03 -0.13 -0.11 -0.04 7.74 7.49 1ff7A16 CYS 81 H 0.02 0.28 -0.79 -0.55 8.50 7.46 1ff7A16 CYS 81 HA 0.04 0.08 0.13 -0.75 4.58 4.09 1ff7A16 CYS 81 HB2 -0.03 0.15 -0.09 -0.04 2.97 2.96 1ff7A16 CYS 81 HB3 -0.08 0.01 0.03 -0.04 2.97 2.90 1ff7A16 GLU 82 H 0.06 0.07 -0.08 -0.55 8.60 8.11 1ff7A16 GLU 82 HA 0.08 0.16 0.73 -0.75 4.29 4.51 1ff7A16 GLU 82 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 1ff7A16 GLU 82 HB3 0.04 0.12 -0.25 -0.04 1.99 1.86 1ff7A16 GLU 82 HG2 0.04 -0.24 -0.17 -0.04 2.34 1.93 1ff7A16 GLU 82 HG3 0.04 0.05 -0.21 -0.04 2.34 2.18 1ff7A16 THR 83 H 0.13 0.30 -0.01 -0.55 8.28 8.16 1ff7A16 THR 83 HA 0.08 0.20 0.84 -0.75 4.39 4.76 1ff7A16 THR 83 HB 0.05 -0.08 -0.26 -0.04 4.32 3.99 1ff7A16 THR 83 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 1ff7A16 HIS 84 H 0.16 0.18 -0.02 -0.55 8.41 8.19 1ff7A16 HIS 84 HA -0.40 -0.02 0.45 -0.75 4.63 3.92 1ff7A16 HIS 84 HB2 -0.02 -0.02 0.10 -0.04 3.26 3.29 1ff7A16 HIS 84 HB3 -0.11 0.07 0.01 -0.04 3.20 3.13 1ff7A16 HIS 84 HD2 -0.30 -0.04 -0.14 -0.04 6.97 6.44 1ff7A16 HIS 84 HE1 0.20 0.00 -0.01 -0.04 7.75 7.90 1ff7A16 LYS 85 H -0.44 0.26 0.25 -0.55 8.42 7.94 1ff7A16 LYS 85 HA -0.04 0.05 0.24 -0.75 4.32 3.80 1ff7A16 LYS 85 HB2 -0.20 0.12 -0.01 -0.04 1.87 1.74 1ff7A16 LYS 85 HB3 -0.06 -0.04 -0.05 -0.04 1.79 1.59 1ff7A16 LYS 85 HG2 -0.07 -0.10 -0.46 -0.04 1.46 0.79 1ff7A16 LYS 85 HG3 -0.05 0.11 -0.37 -0.04 1.46 1.10 1ff7A16 LYS 85 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.50 1ff7A16 LYS 85 HD3 -0.01 -0.02 -0.17 -0.04 1.68 1.44 1ff7A16 LYS 85 HE2 -0.01 0.11 -0.03 -0.04 2.99 3.02 1ff7A16 LYS 85 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.81 1ff7A16 ASP 86 H -0.08 0.13 0.03 -0.55 8.40 7.93 1ff7A16 ASP 86 HA -0.00 -0.00 0.28 -0.75 4.63 4.15 1ff7A16 ASP 86 HB2 0.07 -0.08 -0.29 -0.04 2.71 2.38 1ff7A16 ASP 86 HB3 -0.00 0.24 -0.05 -0.04 2.70 2.85 1ff7A16 ASP 87 H -0.02 0.01 -0.08 -0.55 8.40 7.76 1ff7A16 ASP 87 HA -0.01 0.04 0.30 -0.75 4.63 4.21 1ff7A16 ASP 87 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1ff7A16 ASP 87 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1ff7A16 GLY 88 H -0.01 0.12 0.05 -0.55 8.43 8.05 1ff7A16 GLY 88 HA2 -0.01 0.07 0.52 -0.51 4.01 4.08 1ff7A16 GLY 88 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1ff7A16 SER 89 H -0.01 0.23 0.03 -0.55 8.46 8.16 1ff7A16 SER 89 HA -0.00 0.10 0.55 -0.75 4.49 4.38 1ff7A16 SER 89 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1ff7A16 SER 89 HB3 -0.00 0.19 -0.08 -0.04 3.93 3.99 1ff7A16 ALA 90 H -0.01 0.13 0.06 -0.55 8.40 8.04 1ff7A16 ALA 90 HA -0.01 0.22 0.56 -0.75 4.34 4.37 1ff7A16 ALA 90 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45