============================================================================= 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 -3.039 -5.848 -13.489 -99.200 -91.000 PHE 27 1.000 2.155 -1.594 -5.535 -99.200 -91.000 PHE 32 1.000 6.279 8.060 -15.286 -99.200 -91.000 HIS 40 0.900 6.907 11.076 -17.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ff7A4 SER 45 HA 0.01 -0.03 0.23 -0.75 4.49 3.95 1ff7A4 SER 45 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 1ff7A4 SER 45 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 1ff7A4 ASP 46 H 0.02 0.19 0.04 -0.55 8.40 8.10 1ff7A4 ASP 46 HA 0.01 0.16 0.77 -0.75 4.63 4.81 1ff7A4 ASP 46 HB2 0.02 0.15 0.02 -0.04 2.71 2.86 1ff7A4 ASP 46 HB3 0.02 -0.10 0.20 -0.04 2.70 2.77 1ff7A4 GLY 47 H 0.01 0.13 -0.37 -0.55 8.43 7.65 1ff7A4 GLY 47 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 1ff7A4 GLY 47 HA3 0.01 0.24 0.81 -0.51 4.01 4.57 1ff7A4 ASP 48 H -0.00 0.22 0.02 -0.55 8.40 8.09 1ff7A4 ASP 48 HA -0.02 0.14 0.86 -0.75 4.63 4.86 1ff7A4 ASP 48 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 1ff7A4 ASP 48 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 1ff7A4 GLN 49 H -0.04 0.15 -0.01 -0.55 8.47 8.03 1ff7A4 GLN 49 HA -0.14 0.25 0.84 -0.75 4.36 4.55 1ff7A4 GLN 49 HB2 -0.01 0.01 -0.08 -0.04 2.15 2.02 1ff7A4 GLN 49 HB3 -0.30 -0.00 -0.05 -0.04 2.02 1.62 1ff7A4 GLN 49 HG2 0.18 0.05 -0.13 -0.04 2.40 2.45 1ff7A4 GLN 49 HG3 0.02 0.04 -0.32 -0.04 2.39 2.08 1ff7A4 GLN 49 HE21 0.12 0.07 -0.40 -0.04 6.97 6.72 1ff7A4 GLN 49 HE22 0.06 0.10 -0.32 -0.04 7.69 7.48 1ff7A4 CYS 50 H -0.09 0.05 0.01 -0.55 8.50 7.92 1ff7A4 CYS 50 HA -0.20 0.18 0.70 -0.75 4.58 4.51 1ff7A4 CYS 50 HB2 -0.04 -0.00 -0.02 -0.04 2.97 2.87 1ff7A4 CYS 50 HB3 -0.05 0.12 0.14 -0.04 2.97 3.14 1ff7A4 ALA 51 H -0.09 0.11 -0.57 -0.55 8.40 7.29 1ff7A4 ALA 51 HA -0.04 0.19 0.61 -0.75 4.34 4.34 1ff7A4 ALA 51 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1ff7A4 SER 52 H -0.09 0.08 -0.23 -0.55 8.46 7.67 1ff7A4 SER 52 HA -0.04 0.22 0.73 -0.75 4.49 4.63 1ff7A4 SER 52 HB2 -0.07 0.02 -0.05 -0.04 3.95 3.81 1ff7A4 SER 52 HB3 -0.05 0.04 0.09 -0.04 3.93 3.97 1ff7A4 SER 53 H -0.08 0.08 -0.59 -0.55 8.46 7.33 1ff7A4 SER 53 HA -0.08 -0.03 0.28 -0.75 4.49 3.91 1ff7A4 SER 53 HB2 -0.05 0.02 0.05 -0.04 3.95 3.93 1ff7A4 SER 53 HB3 -0.05 -0.03 -0.15 -0.04 3.93 3.66 1ff7A4 PRO 54 HA -0.09 0.12 0.40 -0.51 4.44 4.36 1ff7A4 PRO 54 HB2 -0.14 -0.02 -0.06 -0.04 2.28 2.02 1ff7A4 PRO 54 HB3 -0.26 0.03 0.06 -0.04 2.02 1.81 1ff7A4 PRO 54 HG2 -0.30 -0.04 -0.03 -0.04 2.03 1.62 1ff7A4 PRO 54 HG3 -0.75 0.19 0.01 -0.04 2.03 1.45 1ff7A4 PRO 54 HD2 -0.16 0.04 0.15 -0.04 3.68 3.68 1ff7A4 PRO 54 HD3 -0.21 0.05 0.10 -0.04 3.65 3.54 1ff7A4 CYS 55 H -0.07 -0.02 -0.22 -0.55 8.50 7.64 1ff7A4 CYS 55 HA -0.02 0.20 0.69 -0.75 4.58 4.69 1ff7A4 CYS 55 HB2 -0.04 -0.05 -0.11 -0.04 2.97 2.73 1ff7A4 CYS 55 HB3 -0.05 0.05 -0.07 -0.04 2.97 2.86 1ff7A4 GLN 56 H -0.08 0.43 0.17 -0.55 8.47 8.44 1ff7A4 GLN 56 HA -0.09 0.18 0.83 -0.75 4.36 4.52 1ff7A4 GLN 56 HB2 -0.09 0.22 0.06 -0.04 2.15 2.31 1ff7A4 GLN 56 HB3 -0.09 -0.21 0.21 -0.04 2.02 1.89 1ff7A4 GLN 56 HG2 -0.04 -0.06 -0.04 -0.04 2.40 2.23 1ff7A4 GLN 56 HG3 -0.05 0.15 -0.16 -0.04 2.39 2.29 1ff7A4 GLN 56 HE21 -0.03 0.03 -0.19 -0.04 6.97 6.74 1ff7A4 GLN 56 HE22 -0.02 0.12 -0.01 -0.04 7.69 7.75 1ff7A4 ASN 57 H -0.17 0.15 0.16 -0.55 8.53 8.13 1ff7A4 ASN 57 HA -0.36 0.01 0.31 -0.75 4.76 3.98 1ff7A4 ASN 57 HB2 -0.67 0.27 -0.27 -0.04 2.88 2.17 1ff7A4 ASN 57 HB3 -1.93 -0.05 0.16 -0.04 2.79 0.92 1ff7A4 ASN 57 HD21 -0.25 0.67 -0.28 -0.04 7.03 7.13 1ff7A4 ASN 57 HD22 -0.07 -0.13 -0.31 -0.04 7.74 7.18 1ff7A4 GLY 58 H -0.14 0.03 -0.42 -0.55 8.43 7.35 1ff7A4 GLY 58 HA2 -0.07 0.02 0.20 -0.51 4.01 3.65 1ff7A4 GLY 58 HA3 -0.08 0.01 0.32 -0.51 4.01 3.75 1ff7A4 GLY 59 H -0.14 0.30 -0.48 -0.55 8.43 7.56 1ff7A4 GLY 59 HA2 -0.06 0.03 0.27 -0.51 4.01 3.74 1ff7A4 GLY 59 HA3 -0.08 -0.03 0.07 -0.51 4.01 3.47 1ff7A4 SER 60 H 0.05 0.41 -0.04 -0.55 8.46 8.34 1ff7A4 SER 60 HA 0.04 0.12 0.63 -0.75 4.49 4.53 1ff7A4 SER 60 HB2 0.20 0.15 0.36 -0.04 3.95 4.63 1ff7A4 SER 60 HB3 0.16 -0.04 0.07 -0.04 3.93 4.08 1ff7A4 CYS 61 H 0.02 0.26 0.13 -0.55 8.50 8.36 1ff7A4 CYS 61 HA 0.02 0.24 0.77 -0.75 4.58 4.86 1ff7A4 CYS 61 HB2 -0.04 0.00 0.02 -0.04 2.97 2.91 1ff7A4 CYS 61 HB3 -0.03 0.02 0.20 -0.04 2.97 3.12 1ff7A4 LYS 62 H 0.05 0.86 0.45 -0.55 8.42 9.22 1ff7A4 LYS 62 HA 0.10 0.15 0.83 -0.75 4.32 4.65 1ff7A4 LYS 62 HB2 0.40 0.06 0.04 -0.04 1.87 2.32 1ff7A4 LYS 62 HB3 0.24 -0.06 -0.02 -0.04 1.79 1.91 1ff7A4 LYS 62 HG2 0.12 -0.03 0.04 -0.04 1.46 1.55 1ff7A4 LYS 62 HG3 0.17 0.02 -0.04 -0.04 1.46 1.57 1ff7A4 LYS 62 HD2 0.27 -0.01 -0.06 -0.04 1.69 1.85 1ff7A4 LYS 62 HD3 0.17 -0.01 -0.16 -0.04 1.68 1.64 1ff7A4 LYS 62 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1ff7A4 LYS 62 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 1ff7A4 ASP 63 H 0.07 0.19 0.11 -0.55 8.40 8.22 1ff7A4 ASP 63 HA 0.08 0.02 0.56 -0.75 4.63 4.54 1ff7A4 ASP 63 HB2 0.04 -0.00 0.22 -0.04 2.71 2.92 1ff7A4 ASP 63 HB3 0.04 0.06 0.15 -0.04 2.70 2.91 1ff7A4 GLN 64 H 0.09 0.16 0.20 -0.55 8.47 8.37 1ff7A4 GLN 64 HA 0.05 0.07 0.53 -0.75 4.36 4.26 1ff7A4 GLN 64 HB2 0.03 0.05 -0.05 -0.04 2.15 2.14 1ff7A4 GLN 64 HB3 0.03 -0.10 0.08 -0.04 2.02 2.00 1ff7A4 GLN 64 HG2 0.11 -0.07 -0.29 -0.04 2.40 2.11 1ff7A4 GLN 64 HG3 0.07 -0.01 -0.12 -0.04 2.39 2.29 1ff7A4 GLN 64 HE21 0.14 -0.00 -0.05 -0.04 6.97 7.01 1ff7A4 GLN 64 HE22 0.08 -0.00 -0.03 -0.04 7.69 7.70 1ff7A4 LEU 65 H 0.03 0.02 0.10 -0.55 8.37 7.96 1ff7A4 LEU 65 HA 0.02 0.08 0.45 -0.75 4.35 4.14 1ff7A4 LEU 65 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 1ff7A4 LEU 65 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1ff7A4 LEU 65 HG 0.02 0.06 0.03 -0.04 1.64 1.70 1ff7A4 LEU 65 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1ff7A4 LEU 65 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1ff7A4 GLN 66 H 0.02 0.11 0.15 -0.55 8.47 8.19 1ff7A4 GLN 66 HA 0.01 -0.00 0.41 -0.75 4.36 4.02 1ff7A4 GLN 66 HB2 -0.00 0.10 -0.41 -0.04 2.15 1.79 1ff7A4 GLN 66 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 1ff7A4 GLN 66 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 1ff7A4 GLN 66 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.29 1ff7A4 GLN 66 HE21 0.01 0.03 0.07 -0.04 6.97 7.04 1ff7A4 GLN 66 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1ff7A4 SER 67 H -0.01 0.18 0.31 -0.55 8.46 8.39 1ff7A4 SER 67 HA 0.07 0.10 0.61 -0.75 4.49 4.52 1ff7A4 SER 67 HB2 -0.06 -0.05 0.10 -0.04 3.95 3.90 1ff7A4 SER 67 HB3 -0.15 0.10 0.11 -0.04 3.93 3.95 1ff7A4 TYR 68 H -0.46 0.09 0.11 -0.55 8.29 7.49 1ff7A4 TYR 68 HA -0.02 0.03 0.90 -0.75 4.56 4.71 1ff7A4 TYR 68 HB2 -0.04 0.06 0.07 -0.04 3.06 3.11 1ff7A4 TYR 68 HB3 -0.02 -0.03 -0.18 -0.04 2.98 2.70 1ff7A4 TYR 68 HD2 -0.05 -0.01 -0.19 -0.04 7.15 6.85 1ff7A4 TYR 68 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.67 1ff7A4 ILE 69 H 0.14 0.46 0.29 -0.55 8.25 8.59 1ff7A4 ILE 69 HA -0.27 0.14 0.74 -0.75 4.18 4.02 1ff7A4 ILE 69 HB -0.16 0.08 -0.27 -0.04 1.89 1.50 1ff7A4 ILE 69 HG12 -1.76 -0.01 -0.20 -0.04 1.49 -0.52 1ff7A4 ILE 69 HG13 -0.51 -0.02 0.04 -0.04 1.21 0.68 1ff7A4 ILE 69 HG23 -0.07 0.02 0.01 -0.04 0.93 0.85 1ff7A4 ILE 69 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76 1ff7A4 CYS 70 H -0.28 0.21 0.09 -0.55 8.50 7.98 1ff7A4 CYS 70 HA -0.11 0.32 0.78 -0.75 4.58 4.81 1ff7A4 CYS 70 HB2 -0.07 0.03 0.08 -0.04 2.97 2.98 1ff7A4 CYS 70 HB3 -0.05 -0.01 -0.19 -0.04 2.97 2.68 1ff7A4 PHE 71 H -0.03 0.90 0.24 -0.55 8.34 8.90 1ff7A4 PHE 71 HA 0.02 0.09 0.68 -0.75 4.62 4.66 1ff7A4 PHE 71 HB2 0.01 0.00 0.28 -0.04 3.15 3.41 1ff7A4 PHE 71 HB3 0.01 0.04 0.10 -0.04 3.06 3.17 1ff7A4 PHE 71 HD2 0.01 0.06 -0.00 -0.04 7.28 7.31 1ff7A4 PHE 71 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1ff7A4 PHE 71 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1ff7A4 CYS 72 H 0.09 0.22 0.12 -0.55 8.50 8.39 1ff7A4 CYS 72 HA 0.06 0.14 0.76 -0.75 4.58 4.79 1ff7A4 CYS 72 HB2 0.07 0.08 0.02 -0.04 2.97 3.10 1ff7A4 CYS 72 HB3 0.07 -0.09 0.15 -0.04 2.97 3.05 1ff7A4 LEU 73 H 0.24 0.09 0.16 -0.55 8.37 8.31 1ff7A4 LEU 73 HA 0.10 0.20 0.65 -0.75 4.35 4.55 1ff7A4 LEU 73 HB2 0.32 -0.06 0.15 -0.04 1.64 2.00 1ff7A4 LEU 73 HB3 0.09 0.00 0.15 -0.04 1.64 1.84 1ff7A4 LEU 73 HG 0.12 0.06 -0.08 -0.04 1.64 1.70 1ff7A4 LEU 73 HD13 0.25 0.01 0.05 -0.04 0.93 1.20 1ff7A4 LEU 73 HD23 0.09 0.01 0.03 -0.04 0.89 0.98 1ff7A4 PRO 74 HA 0.04 0.15 0.42 -0.51 4.44 4.55 1ff7A4 PRO 74 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 1ff7A4 PRO 74 HB3 0.03 0.05 0.13 -0.04 2.02 2.18 1ff7A4 PRO 74 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1ff7A4 PRO 74 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1ff7A4 PRO 74 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 1ff7A4 PRO 74 HD3 0.05 0.19 0.22 -0.04 3.65 4.07 1ff7A4 ALA 75 H -0.02 -0.04 -0.45 -0.55 8.40 7.35 1ff7A4 ALA 75 HA -0.07 0.20 0.69 -0.75 4.34 4.40 1ff7A4 ALA 75 HB3 -0.21 -0.03 0.04 -0.04 1.41 1.17 1ff7A4 PHE 76 H 0.06 0.19 -0.18 -0.55 8.34 7.86 1ff7A4 PHE 76 HA -0.04 0.04 0.88 -0.75 4.62 4.75 1ff7A4 PHE 76 HB2 -0.04 0.00 0.15 -0.04 3.15 3.21 1ff7A4 PHE 76 HB3 -0.06 -0.00 0.03 -0.04 3.06 2.98 1ff7A4 PHE 76 HD2 -0.16 -0.04 -0.05 -0.04 7.28 6.99 1ff7A4 PHE 76 HE2 -0.73 -0.01 -0.04 -0.04 7.38 6.56 1ff7A4 PHE 76 HZ -0.39 -0.00 -0.03 -0.04 7.32 6.85 1ff7A4 GLU 77 H 0.20 0.65 0.40 -0.55 8.60 9.30 1ff7A4 GLU 77 HA 0.07 0.21 0.69 -0.75 4.29 4.50 1ff7A4 GLU 77 HB2 0.06 0.06 -0.35 -0.04 2.09 1.82 1ff7A4 GLU 77 HB3 0.06 -0.07 -0.07 -0.04 1.99 1.86 1ff7A4 GLU 77 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.29 1ff7A4 GLU 77 HG3 0.03 -0.13 0.16 -0.04 2.34 2.36 1ff7A4 GLY 78 H 0.03 0.19 0.10 -0.55 8.43 8.20 1ff7A4 GLY 78 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 1ff7A4 GLY 78 HA3 0.02 0.02 0.83 -0.51 4.01 4.38 1ff7A4 ARG 79 H 0.01 0.18 0.13 -0.55 8.46 8.22 1ff7A4 ARG 79 HA -0.02 0.12 0.42 -0.75 4.34 4.12 1ff7A4 ARG 79 HB2 -0.00 -0.00 0.16 -0.04 1.90 2.01 1ff7A4 ARG 79 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 1ff7A4 ARG 79 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1ff7A4 ARG 79 HG3 -0.03 0.04 -0.00 -0.04 1.67 1.63 1ff7A4 ARG 79 HD2 -0.04 0.03 0.05 -0.04 3.22 3.22 1ff7A4 ARG 79 HD3 -0.02 -0.04 0.06 -0.04 3.22 3.18 1ff7A4 ASN 80 H 0.00 0.00 -0.23 -0.55 8.53 7.76 1ff7A4 ASN 80 HA 0.02 0.24 0.71 -0.75 4.76 4.97 1ff7A4 ASN 80 HB2 0.01 -0.07 0.01 -0.04 2.88 2.78 1ff7A4 ASN 80 HB3 0.01 0.15 0.14 -0.04 2.79 3.05 1ff7A4 ASN 80 HD21 0.13 -0.02 -0.12 -0.04 7.03 6.98 1ff7A4 ASN 80 HD22 0.17 -0.02 -0.13 -0.04 7.74 7.72 1ff7A4 CYS 81 H -0.01 0.38 -0.66 -0.55 8.50 7.67 1ff7A4 CYS 81 HA -0.00 0.13 0.11 -0.75 4.58 4.06 1ff7A4 CYS 81 HB2 -0.07 0.03 -0.43 -0.04 2.97 2.46 1ff7A4 CYS 81 HB3 -0.16 0.08 0.12 -0.04 2.97 2.97 1ff7A4 GLU 82 H 0.00 0.01 -0.10 -0.55 8.60 7.97 1ff7A4 GLU 82 HA -0.03 0.18 0.77 -0.75 4.29 4.45 1ff7A4 GLU 82 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1ff7A4 GLU 82 HB3 -0.01 0.11 -0.17 -0.04 1.99 1.87 1ff7A4 GLU 82 HG2 0.01 -0.25 -0.08 -0.04 2.34 1.98 1ff7A4 GLU 82 HG3 0.02 0.05 -0.18 -0.04 2.34 2.19 1ff7A4 THR 83 H 0.07 0.34 -0.09 -0.55 8.28 8.04 1ff7A4 THR 83 HA 0.10 0.16 0.81 -0.75 4.39 4.71 1ff7A4 THR 83 HB 0.08 -0.05 -0.23 -0.04 4.32 4.08 1ff7A4 THR 83 HG23 0.07 0.02 -0.20 -0.04 1.22 1.06 1ff7A4 HIS 84 H 0.23 0.19 0.02 -0.55 8.41 8.31 1ff7A4 HIS 84 HA 0.18 0.10 0.57 -0.75 4.63 4.74 1ff7A4 HIS 84 HB2 0.18 -0.02 0.09 -0.04 3.26 3.48 1ff7A4 HIS 84 HB3 0.05 -0.00 0.21 -0.04 3.20 3.42 1ff7A4 HIS 84 HD2 -0.42 0.15 -0.30 -0.04 6.97 6.35 1ff7A4 HIS 84 HE1 0.19 0.00 -0.03 -0.04 7.75 7.86 1ff7A4 LYS 85 H 0.07 0.31 0.24 -0.55 8.42 8.49 1ff7A4 LYS 85 HA 0.03 -0.01 0.48 -0.75 4.32 4.07 1ff7A4 LYS 85 HB2 0.02 0.19 -0.02 -0.04 1.87 2.03 1ff7A4 LYS 85 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.65 1ff7A4 LYS 85 HG2 0.06 -0.08 -0.25 -0.04 1.46 1.15 1ff7A4 LYS 85 HG3 0.04 -0.01 -0.14 -0.04 1.46 1.30 1ff7A4 LYS 85 HD2 0.02 0.02 -0.11 -0.04 1.69 1.57 1ff7A4 LYS 85 HD3 0.03 0.02 -0.13 -0.04 1.68 1.55 1ff7A4 LYS 85 HE2 0.03 -0.06 -0.12 -0.04 2.99 2.80 1ff7A4 LYS 85 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 1ff7A4 ASP 86 H -0.01 0.21 0.13 -0.55 8.40 8.17 1ff7A4 ASP 86 HA -0.06 0.11 0.58 -0.75 4.63 4.50 1ff7A4 ASP 86 HB2 -0.07 0.00 0.21 -0.04 2.71 2.82 1ff7A4 ASP 86 HB3 -0.06 -0.02 0.18 -0.04 2.70 2.76 1ff7A4 ASP 87 H -0.03 0.52 0.10 -0.55 8.40 8.44 1ff7A4 ASP 87 HA -0.02 0.07 0.43 -0.75 4.63 4.36 1ff7A4 ASP 87 HB2 -0.01 -0.11 0.10 -0.04 2.71 2.65 1ff7A4 ASP 87 HB3 -0.01 0.16 -0.26 -0.04 2.70 2.55 1ff7A4 GLY 88 H -0.01 0.17 0.11 -0.55 8.43 8.15 1ff7A4 GLY 88 HA2 -0.01 0.20 0.92 -0.51 4.01 4.61 1ff7A4 GLY 88 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.83 1ff7A4 SER 89 H -0.00 0.27 0.04 -0.55 8.46 8.22 1ff7A4 SER 89 HA 0.00 0.17 0.81 -0.75 4.49 4.72 1ff7A4 SER 89 HB2 0.01 0.15 0.10 -0.04 3.95 4.16 1ff7A4 SER 89 HB3 0.01 0.00 0.23 -0.04 3.93 4.13 1ff7A4 ALA 90 H 0.00 0.13 -0.36 -0.55 8.40 7.63 1ff7A4 ALA 90 HA 0.01 0.20 0.49 -0.75 4.34 4.28 1ff7A4 ALA 90 HB3 0.00 0.01 0.03 -0.04 1.41 1.42