============================================================================= 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 -2.999 -5.824 -13.844 -99.200 -91.000 PHE 27 1.000 2.643 -0.903 -6.035 -99.200 -91.000 PHE 32 1.000 5.952 9.071 -15.617 -99.200 -91.000 HIS 40 0.900 4.598 11.166 -19.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ff7A2 SER 45 HA 0.01 -0.00 0.15 -0.75 4.49 3.89 1ff7A2 SER 45 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 1ff7A2 SER 45 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1ff7A2 ASP 46 H 0.01 0.18 0.13 -0.55 8.40 8.17 1ff7A2 ASP 46 HA 0.01 0.11 0.86 -0.75 4.63 4.86 1ff7A2 ASP 46 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 1ff7A2 ASP 46 HB3 0.02 -0.05 0.20 -0.04 2.70 2.82 1ff7A2 GLY 47 H 0.02 0.02 0.16 -0.55 8.43 8.08 1ff7A2 GLY 47 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 1ff7A2 GLY 47 HA3 0.02 -0.01 0.37 -0.51 4.01 3.89 1ff7A2 ASP 48 H 0.01 0.15 0.16 -0.55 8.40 8.17 1ff7A2 ASP 48 HA 0.02 0.22 0.78 -0.75 4.63 4.90 1ff7A2 ASP 48 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1ff7A2 ASP 48 HB3 -0.01 -0.12 -0.04 -0.04 2.70 2.49 1ff7A2 GLN 49 H 0.01 0.22 -0.01 -0.55 8.47 8.15 1ff7A2 GLN 49 HA -0.07 0.17 0.71 -0.75 4.36 4.40 1ff7A2 GLN 49 HB2 0.19 0.06 -0.17 -0.04 2.15 2.19 1ff7A2 GLN 49 HB3 -0.06 -0.04 0.11 -0.04 2.02 1.99 1ff7A2 GLN 49 HG2 0.04 0.16 -0.14 -0.04 2.40 2.42 1ff7A2 GLN 49 HG3 0.09 0.08 -0.51 -0.04 2.39 2.01 1ff7A2 GLN 49 HE21 0.19 -0.01 0.02 -0.04 6.97 7.13 1ff7A2 GLN 49 HE22 0.27 -0.02 -0.00 -0.04 7.69 7.90 1ff7A2 CYS 50 H -0.05 0.13 -0.12 -0.55 8.50 7.91 1ff7A2 CYS 50 HA -0.16 0.08 0.48 -0.75 4.58 4.24 1ff7A2 CYS 50 HB2 -0.06 0.09 -0.42 -0.04 2.97 2.54 1ff7A2 CYS 50 HB3 -0.00 0.01 -0.07 -0.04 2.97 2.87 1ff7A2 ALA 51 H -0.07 0.10 -0.03 -0.55 8.40 7.86 1ff7A2 ALA 51 HA -0.02 0.20 0.62 -0.75 4.34 4.38 1ff7A2 ALA 51 HB3 -0.03 0.00 0.02 -0.04 1.41 1.37 1ff7A2 SER 52 H -0.05 -0.11 -0.11 -0.55 8.46 7.65 1ff7A2 SER 52 HA -0.02 0.26 0.86 -0.75 4.49 4.84 1ff7A2 SER 52 HB2 -0.04 -0.10 0.05 -0.04 3.95 3.83 1ff7A2 SER 52 HB3 -0.03 0.08 0.02 -0.04 3.93 3.95 1ff7A2 SER 53 H -0.05 0.04 -0.07 -0.55 8.46 7.84 1ff7A2 SER 53 HA -0.04 0.06 0.38 -0.75 4.49 4.14 1ff7A2 SER 53 HB2 -0.03 0.04 0.07 -0.04 3.95 3.99 1ff7A2 SER 53 HB3 -0.02 0.22 0.02 -0.04 3.93 4.11 1ff7A2 PRO 54 HA -0.08 0.09 0.47 -0.51 4.44 4.40 1ff7A2 PRO 54 HB2 -0.32 0.03 -0.02 -0.04 2.28 1.93 1ff7A2 PRO 54 HB3 -0.28 -0.01 0.08 -0.04 2.02 1.77 1ff7A2 PRO 54 HG2 -0.27 -0.01 0.04 -0.04 2.03 1.75 1ff7A2 PRO 54 HG3 -0.45 0.36 0.20 -0.04 2.03 2.09 1ff7A2 PRO 54 HD2 -0.09 0.14 0.09 -0.04 3.68 3.78 1ff7A2 PRO 54 HD3 -0.13 -0.10 0.03 -0.04 3.65 3.41 1ff7A2 CYS 55 H -0.04 -0.01 -0.20 -0.55 8.50 7.70 1ff7A2 CYS 55 HA 0.04 0.05 0.31 -0.75 4.58 4.22 1ff7A2 CYS 55 HB2 0.01 0.07 -0.24 -0.04 2.97 2.76 1ff7A2 CYS 55 HB3 0.02 0.02 -0.15 -0.04 2.97 2.82 1ff7A2 GLN 56 H -0.00 0.32 0.14 -0.55 8.47 8.38 1ff7A2 GLN 56 HA -0.02 0.16 0.85 -0.75 4.36 4.60 1ff7A2 GLN 56 HB2 0.01 0.21 -0.20 -0.04 2.15 2.13 1ff7A2 GLN 56 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1ff7A2 GLN 56 HG2 0.02 -0.07 0.01 -0.04 2.40 2.32 1ff7A2 GLN 56 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1ff7A2 GLN 56 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1ff7A2 GLN 56 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ff7A2 ASN 57 H -0.03 0.13 0.17 -0.55 8.53 8.26 1ff7A2 ASN 57 HA -0.12 -0.00 0.33 -0.75 4.76 4.21 1ff7A2 ASN 57 HB2 -0.24 0.38 -0.26 -0.04 2.88 2.72 1ff7A2 ASN 57 HB3 -0.83 -0.08 0.18 -0.04 2.79 2.02 1ff7A2 ASN 57 HD21 0.09 0.15 -0.46 -0.04 7.03 6.76 1ff7A2 ASN 57 HD22 0.14 -0.11 -0.40 -0.04 7.74 7.33 1ff7A2 GLY 58 H -0.07 0.02 -0.47 -0.55 8.43 7.36 1ff7A2 GLY 58 HA2 -0.06 0.02 0.19 -0.51 4.01 3.65 1ff7A2 GLY 58 HA3 -0.09 0.01 0.34 -0.51 4.01 3.76 1ff7A2 GLY 59 H -0.09 0.34 -0.46 -0.55 8.43 7.67 1ff7A2 GLY 59 HA2 -0.07 0.06 0.36 -0.51 4.01 3.86 1ff7A2 GLY 59 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.60 1ff7A2 SER 60 H 0.08 0.49 0.20 -0.55 8.46 8.68 1ff7A2 SER 60 HA 0.03 0.14 0.72 -0.75 4.49 4.62 1ff7A2 SER 60 HB2 0.10 0.01 0.24 -0.04 3.95 4.27 1ff7A2 SER 60 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 1ff7A2 CYS 61 H 0.05 0.22 0.14 -0.55 8.50 8.36 1ff7A2 CYS 61 HA 0.14 0.08 0.67 -0.75 4.58 4.72 1ff7A2 CYS 61 HB2 0.02 -0.07 0.00 -0.04 2.97 2.89 1ff7A2 CYS 61 HB3 0.02 0.08 0.08 -0.04 2.97 3.11 1ff7A2 LYS 62 H 0.20 0.35 0.24 -0.55 8.42 8.66 1ff7A2 LYS 62 HA 0.10 0.17 0.89 -0.75 4.32 4.73 1ff7A2 LYS 62 HB2 0.44 0.15 0.08 -0.04 1.87 2.50 1ff7A2 LYS 62 HB3 0.24 -0.06 -0.02 -0.04 1.79 1.90 1ff7A2 LYS 62 HG2 0.08 0.01 0.02 -0.04 1.46 1.53 1ff7A2 LYS 62 HG3 0.08 0.03 -0.16 -0.04 1.46 1.36 1ff7A2 LYS 62 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.64 1ff7A2 LYS 62 HD3 0.25 -0.03 -0.08 -0.04 1.68 1.77 1ff7A2 LYS 62 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1ff7A2 LYS 62 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1ff7A2 ASP 63 H 0.07 0.21 0.06 -0.55 8.40 8.19 1ff7A2 ASP 63 HA 0.10 -0.00 0.50 -0.75 4.63 4.48 1ff7A2 ASP 63 HB2 0.03 0.00 0.08 -0.04 2.71 2.79 1ff7A2 ASP 63 HB3 0.04 0.01 0.22 -0.04 2.70 2.93 1ff7A2 GLN 64 H 0.11 0.14 0.25 -0.55 8.47 8.42 1ff7A2 GLN 64 HA 0.05 0.07 0.52 -0.75 4.36 4.25 1ff7A2 GLN 64 HB2 0.04 0.04 -0.07 -0.04 2.15 2.12 1ff7A2 GLN 64 HB3 0.03 -0.11 0.07 -0.04 2.02 1.97 1ff7A2 GLN 64 HG2 0.07 0.01 -0.14 -0.04 2.40 2.31 1ff7A2 GLN 64 HG3 0.09 0.01 -0.16 -0.04 2.39 2.30 1ff7A2 GLN 64 HE21 0.10 0.00 -0.06 -0.04 6.97 6.97 1ff7A2 GLN 64 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.65 1ff7A2 LEU 65 H 0.02 0.02 0.08 -0.55 8.37 7.95 1ff7A2 LEU 65 HA 0.02 0.09 0.42 -0.75 4.35 4.13 1ff7A2 LEU 65 HB2 0.01 -0.01 0.12 -0.04 1.64 1.73 1ff7A2 LEU 65 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1ff7A2 LEU 65 HG 0.01 -0.07 0.08 -0.04 1.64 1.62 1ff7A2 LEU 65 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 1ff7A2 LEU 65 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1ff7A2 GLN 66 H 0.02 0.09 0.11 -0.55 8.47 8.15 1ff7A2 GLN 66 HA 0.02 -0.08 0.38 -0.75 4.36 3.93 1ff7A2 GLN 66 HB2 0.00 0.12 -0.42 -0.04 2.15 1.80 1ff7A2 GLN 66 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1ff7A2 GLN 66 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 1ff7A2 GLN 66 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.28 1ff7A2 GLN 66 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 1ff7A2 GLN 66 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1ff7A2 SER 67 H 0.00 0.20 0.28 -0.55 8.46 8.39 1ff7A2 SER 67 HA 0.10 0.08 0.55 -0.75 4.49 4.47 1ff7A2 SER 67 HB2 -0.15 -0.08 0.18 -0.04 3.95 3.86 1ff7A2 SER 67 HB3 -0.04 -0.05 0.09 -0.04 3.93 3.88 1ff7A2 TYR 68 H -0.37 0.10 0.12 -0.55 8.29 7.58 1ff7A2 TYR 68 HA 0.01 0.04 0.88 -0.75 4.56 4.73 1ff7A2 TYR 68 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 1ff7A2 TYR 68 HB3 0.00 -0.04 -0.24 -0.04 2.98 2.67 1ff7A2 TYR 68 HD2 -0.01 -0.07 -0.15 -0.04 7.15 6.89 1ff7A2 TYR 68 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.72 1ff7A2 ILE 69 H 0.22 0.41 0.25 -0.55 8.25 8.58 1ff7A2 ILE 69 HA -0.20 0.12 0.78 -0.75 4.18 4.13 1ff7A2 ILE 69 HB -0.09 0.06 -0.26 -0.04 1.89 1.56 1ff7A2 ILE 69 HG12 -0.83 -0.01 -0.21 -0.04 1.49 0.39 1ff7A2 ILE 69 HG13 -0.36 0.03 -0.01 -0.04 1.21 0.82 1ff7A2 ILE 69 HG23 0.15 0.05 0.08 -0.04 0.93 1.17 1ff7A2 ILE 69 HD13 -0.18 -0.00 -0.04 -0.04 0.88 0.61 1ff7A2 CYS 70 H -0.09 0.20 0.11 -0.55 8.50 8.18 1ff7A2 CYS 70 HA 0.10 0.16 0.72 -0.75 4.58 4.81 1ff7A2 CYS 70 HB2 0.02 0.08 0.13 -0.04 2.97 3.16 1ff7A2 CYS 70 HB3 0.04 0.00 -0.22 -0.04 2.97 2.74 1ff7A2 PHE 71 H 0.26 0.81 0.25 -0.55 8.34 9.11 1ff7A2 PHE 71 HA 0.01 0.06 0.65 -0.75 4.62 4.59 1ff7A2 PHE 71 HB2 0.00 0.07 0.30 -0.04 3.15 3.47 1ff7A2 PHE 71 HB3 -0.00 0.04 0.08 -0.04 3.06 3.13 1ff7A2 PHE 71 HD2 0.01 0.11 -0.01 -0.04 7.28 7.35 1ff7A2 PHE 71 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.27 1ff7A2 PHE 71 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 1ff7A2 CYS 72 H 0.02 0.17 0.13 -0.55 8.50 8.28 1ff7A2 CYS 72 HA 0.01 0.05 0.45 -0.75 4.58 4.33 1ff7A2 CYS 72 HB2 0.06 0.08 -0.01 -0.04 2.97 3.06 1ff7A2 CYS 72 HB3 0.09 -0.07 -0.10 -0.04 2.97 2.86 1ff7A2 LEU 73 H 0.01 0.05 0.12 -0.55 8.37 8.00 1ff7A2 LEU 73 HA 0.06 0.17 0.49 -0.75 4.35 4.32 1ff7A2 LEU 73 HB2 0.04 -0.02 0.09 -0.04 1.64 1.70 1ff7A2 LEU 73 HB3 0.23 -0.13 0.07 -0.04 1.64 1.77 1ff7A2 LEU 73 HG -0.11 0.05 -0.01 -0.04 1.64 1.53 1ff7A2 LEU 73 HD13 -0.34 0.02 0.00 -0.04 0.93 0.58 1ff7A2 LEU 73 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1ff7A2 PRO 74 HA 0.07 0.15 0.43 -0.51 4.44 4.57 1ff7A2 PRO 74 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1ff7A2 PRO 74 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 1ff7A2 PRO 74 HG2 0.08 0.01 0.07 -0.04 2.03 2.14 1ff7A2 PRO 74 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1ff7A2 PRO 74 HD2 0.10 0.08 0.23 -0.04 3.68 4.04 1ff7A2 PRO 74 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1ff7A2 ALA 75 H 0.21 0.09 -0.36 -0.55 8.40 7.79 1ff7A2 ALA 75 HA -0.03 0.18 0.79 -0.75 4.34 4.53 1ff7A2 ALA 75 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1ff7A2 PHE 76 H 0.16 0.55 -0.38 -0.55 8.34 8.11 1ff7A2 PHE 76 HA -0.09 0.04 1.00 -0.75 4.62 4.81 1ff7A2 PHE 76 HB2 -0.05 -0.13 0.07 -0.04 3.15 2.99 1ff7A2 PHE 76 HB3 -0.09 0.06 0.07 -0.04 3.06 3.05 1ff7A2 PHE 76 HD2 -0.21 -0.09 -0.25 -0.04 7.28 6.69 1ff7A2 PHE 76 HE2 -0.55 -0.02 -0.08 -0.04 7.38 6.70 1ff7A2 PHE 76 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1ff7A2 GLU 77 H 0.09 0.85 0.26 -0.55 8.60 9.25 1ff7A2 GLU 77 HA 0.05 0.21 0.65 -0.75 4.29 4.44 1ff7A2 GLU 77 HB2 0.02 -0.10 0.08 -0.04 2.09 2.04 1ff7A2 GLU 77 HB3 0.01 0.11 -0.33 -0.04 1.99 1.75 1ff7A2 GLU 77 HG2 0.01 0.00 -0.55 -0.04 2.34 1.76 1ff7A2 GLU 77 HG3 0.02 -0.06 -0.33 -0.04 2.34 1.93 1ff7A2 GLY 78 H 0.02 0.19 0.07 -0.55 8.43 8.16 1ff7A2 GLY 78 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 1ff7A2 GLY 78 HA3 0.03 0.04 0.82 -0.51 4.01 4.39 1ff7A2 ARG 79 H 0.01 0.19 0.14 -0.55 8.46 8.24 1ff7A2 ARG 79 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1ff7A2 ARG 79 HB2 -0.02 0.07 0.08 -0.04 1.90 1.99 1ff7A2 ARG 79 HB3 -0.01 0.02 0.15 -0.04 1.80 1.91 1ff7A2 ARG 79 HG2 0.01 -0.07 0.11 -0.04 1.67 1.68 1ff7A2 ARG 79 HG3 0.02 0.05 -0.11 -0.04 1.67 1.59 1ff7A2 ARG 79 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1ff7A2 ARG 79 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1ff7A2 ASN 80 H 0.02 -0.05 -0.40 -0.55 8.53 7.55 1ff7A2 ASN 80 HA 0.05 0.23 0.75 -0.75 4.76 5.04 1ff7A2 ASN 80 HB2 0.04 -0.07 -0.04 -0.04 2.88 2.77 1ff7A2 ASN 80 HB3 0.05 0.11 0.08 -0.04 2.79 2.99 1ff7A2 ASN 80 HD21 0.20 -0.01 -0.07 -0.04 7.03 7.11 1ff7A2 ASN 80 HD22 0.21 -0.01 -0.09 -0.04 7.74 7.81 1ff7A2 CYS 81 H 0.02 0.41 -0.46 -0.55 8.50 7.92 1ff7A2 CYS 81 HA 0.04 0.12 0.16 -0.75 4.58 4.16 1ff7A2 CYS 81 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.90 1ff7A2 CYS 81 HB3 -0.04 0.01 0.08 -0.04 2.97 2.99 1ff7A2 GLU 82 H 0.05 -0.02 -0.11 -0.55 8.60 7.98 1ff7A2 GLU 82 HA 0.06 0.17 0.76 -0.75 4.29 4.53 1ff7A2 GLU 82 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 1ff7A2 GLU 82 HB3 0.04 0.10 -0.16 -0.04 1.99 1.92 1ff7A2 GLU 82 HG2 0.04 -0.18 -0.11 -0.04 2.34 2.05 1ff7A2 GLU 82 HG3 0.05 0.03 -0.17 -0.04 2.34 2.21 1ff7A2 THR 83 H 0.11 0.37 -0.02 -0.55 8.28 8.19 1ff7A2 THR 83 HA 0.15 0.17 0.80 -0.75 4.39 4.76 1ff7A2 THR 83 HB 0.05 -0.07 -0.38 -0.04 4.32 3.88 1ff7A2 THR 83 HG23 0.04 0.06 -0.09 -0.04 1.22 1.19 1ff7A2 HIS 84 H 0.21 0.17 0.12 -0.55 8.41 8.37 1ff7A2 HIS 84 HA -0.60 0.18 0.79 -0.75 4.63 4.25 1ff7A2 HIS 84 HB2 -0.12 0.02 0.13 -0.04 3.26 3.25 1ff7A2 HIS 84 HB3 -0.28 -0.14 0.01 -0.04 3.20 2.75 1ff7A2 HIS 84 HD2 -0.36 0.00 -0.01 -0.04 6.97 6.56 1ff7A2 HIS 84 HE1 0.20 0.03 -0.08 -0.04 7.75 7.85 1ff7A2 LYS 85 H -0.32 0.58 -0.02 -0.55 8.42 8.11 1ff7A2 LYS 85 HA -0.04 0.11 0.42 -0.75 4.32 4.05 1ff7A2 LYS 85 HB2 -0.10 -0.12 -0.20 -0.04 1.87 1.41 1ff7A2 LYS 85 HB3 -0.04 0.08 -0.06 -0.04 1.79 1.73 1ff7A2 LYS 85 HG2 -0.03 -0.15 -0.62 -0.04 1.46 0.62 1ff7A2 LYS 85 HG3 -0.00 0.23 -0.39 -0.04 1.46 1.26 1ff7A2 LYS 85 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1ff7A2 LYS 85 HD3 -0.01 -0.07 -0.14 -0.04 1.68 1.42 1ff7A2 LYS 85 HE2 0.02 0.20 -0.07 -0.04 2.99 3.10 1ff7A2 LYS 85 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1ff7A2 ASP 86 H -0.10 0.14 0.03 -0.55 8.40 7.93 1ff7A2 ASP 86 HA -0.04 0.21 0.72 -0.75 4.63 4.77 1ff7A2 ASP 86 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.67 1ff7A2 ASP 86 HB3 -0.02 0.04 0.18 -0.04 2.70 2.85 1ff7A2 ASP 87 H -0.09 0.02 -0.19 -0.55 8.40 7.59 1ff7A2 ASP 87 HA -0.03 0.14 0.61 -0.75 4.63 4.59 1ff7A2 ASP 87 HB2 -0.19 0.02 0.13 -0.04 2.71 2.63 1ff7A2 ASP 87 HB3 -0.01 -0.18 0.13 -0.04 2.70 2.60 1ff7A2 GLY 88 H -0.08 -0.05 -0.06 -0.55 8.43 7.70 1ff7A2 GLY 88 HA2 -0.08 -0.03 0.28 -0.51 4.01 3.67 1ff7A2 GLY 88 HA3 -0.04 0.12 0.27 -0.51 4.01 3.84 1ff7A2 SER 89 H -0.05 0.07 0.06 -0.55 8.46 7.99 1ff7A2 SER 89 HA -0.03 -0.02 0.36 -0.75 4.49 4.04 1ff7A2 SER 89 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.84 1ff7A2 SER 89 HB3 -0.02 0.29 -0.32 -0.04 3.93 3.83 1ff7A2 ALA 90 H -0.01 0.47 0.24 -0.55 8.40 8.56 1ff7A2 ALA 90 HA 0.00 0.08 0.27 -0.75 4.34 3.94 1ff7A2 ALA 90 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27