============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 4 0.900 12.776 93.780 4.616 -99.200 -91.000 TYR 18 0.840 10.565 97.755 5.375 -99.200 -91.000 TYR 20 0.840 5.846 96.918 5.617 -99.200 -91.000 TRP 27 1.040 4.470 106.527 -1.396 -99.200 -91.000 TRP6 27 1.020 4.139 108.774 -0.728 -99.200 -91.000 PHE 33 1.000 12.476 116.894 1.708 -99.200 -91.000 PHE 81 1.000 14.842 104.305 3.388 -99.200 -91.000 PHE 85 1.000 9.117 103.040 5.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1iA1 SER 8 HA 0.01 0.01 0.19 -0.75 4.49 3.94 1n1iA1 SER 8 HB2 0.01 0.08 0.08 -0.04 3.95 4.09 1n1iA1 SER 8 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 1n1iA1 SER 9 H -0.03 0.14 0.14 -0.55 8.46 8.17 1n1iA1 SER 9 HA -0.02 0.18 0.68 -0.75 4.49 4.58 1n1iA1 SER 9 HB2 -0.03 0.06 0.11 -0.04 3.95 4.04 1n1iA1 SER 9 HB3 -0.02 0.03 0.09 -0.04 3.93 3.98 1n1iA1 ALA 10 H -0.12 0.03 -0.07 -0.55 8.40 7.70 1n1iA1 ALA 10 HA -0.14 0.11 0.37 -0.75 4.34 3.93 1n1iA1 ALA 10 HB3 -0.27 0.01 0.04 -0.04 1.41 1.14 1n1iA1 HIS 11 H -0.13 0.09 -0.77 -0.55 8.41 7.05 1n1iA1 HIS 11 HA -0.37 0.44 0.77 -0.75 4.63 4.72 1n1iA1 HIS 11 HB2 -0.15 0.15 0.01 -0.04 3.26 3.24 1n1iA1 HIS 11 HB3 -0.60 -0.11 0.15 -0.04 3.20 2.59 1n1iA1 HIS 11 HD2 -0.02 0.13 -0.02 -0.04 6.97 7.01 1n1iA1 HIS 11 HE1 0.01 -0.14 0.01 -0.04 7.75 7.59 1n1iA1 LYS 12 H -0.07 0.49 -0.31 -0.55 8.42 7.98 1n1iA1 LYS 12 HA -0.00 0.05 0.66 -0.75 4.32 4.27 1n1iA1 LYS 12 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 1n1iA1 LYS 12 HB3 -0.02 0.12 0.17 -0.04 1.79 2.01 1n1iA1 LYS 12 HG2 -0.00 0.25 -0.23 -0.04 1.46 1.44 1n1iA1 LYS 12 HG3 0.03 -0.07 0.07 -0.04 1.46 1.44 1n1iA1 LYS 12 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1n1iA1 LYS 12 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1n1iA1 LYS 12 HE2 0.01 0.07 0.01 -0.04 2.99 3.04 1n1iA1 LYS 12 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 1n1iA1 CYS 13 H -0.00 0.12 0.08 -0.55 8.50 8.15 1n1iA1 CYS 13 HA -0.02 0.05 0.27 -0.75 4.58 4.12 1n1iA1 CYS 13 HB2 0.02 0.03 -0.01 -0.04 2.97 2.97 1n1iA1 CYS 13 HB3 0.03 -0.10 -0.08 -0.04 2.97 2.78 1n1iA1 ILE 14 H 0.00 -0.02 0.16 -0.55 8.25 7.84 1n1iA1 ILE 14 HA -0.00 0.23 0.86 -0.75 4.18 4.52 1n1iA1 ILE 14 HB -0.01 -0.03 0.11 -0.04 1.89 1.92 1n1iA1 ILE 14 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.44 1n1iA1 ILE 14 HG13 -0.00 0.00 -0.27 -0.04 1.21 0.89 1n1iA1 ILE 14 HG23 -0.02 0.07 -0.21 -0.04 0.93 0.74 1n1iA1 ILE 14 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1n1iA1 ASP 15 H 0.02 -0.03 0.07 -0.55 8.40 7.91 1n1iA1 ASP 15 HA 0.01 0.25 0.85 -0.75 4.63 4.98 1n1iA1 ASP 15 HB2 0.01 -0.00 -0.19 -0.04 2.71 2.49 1n1iA1 ASP 15 HB3 0.02 0.01 0.10 -0.04 2.70 2.80 1n1iA1 THR 16 H 0.02 0.23 -0.11 -0.55 8.28 7.87 1n1iA1 THR 16 HA 0.05 0.20 0.84 -0.75 4.39 4.72 1n1iA1 THR 16 HB 0.07 -0.08 -0.12 -0.04 4.32 4.15 1n1iA1 THR 16 HG23 0.18 0.01 -0.38 -0.04 1.22 0.99 1n1iA1 ASN 17 H 0.01 0.19 0.04 -0.55 8.53 8.21 1n1iA1 ASN 17 HA -0.06 0.09 0.59 -0.75 4.76 4.63 1n1iA1 ASN 17 HB2 -0.04 -0.02 0.14 -0.04 2.88 2.92 1n1iA1 ASN 17 HB3 -0.09 0.04 -0.05 -0.04 2.79 2.66 1n1iA1 ASN 17 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.94 1n1iA1 ASN 17 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1n1iA1 VAL 18 H -0.11 0.19 0.05 -0.55 8.24 7.82 1n1iA1 VAL 18 HA -0.41 0.14 0.52 -0.75 4.13 3.62 1n1iA1 VAL 18 HB -0.11 -0.03 0.04 -0.04 2.12 1.97 1n1iA1 VAL 18 HG13 -0.15 0.07 -0.32 -0.04 0.97 0.53 1n1iA1 VAL 18 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1n1iA1 PRO 19 HA -0.32 -0.01 0.35 -0.51 4.44 3.95 1n1iA1 PRO 19 HB2 -0.64 0.03 -0.16 -0.04 2.28 1.47 1n1iA1 PRO 19 HB3 -0.47 0.05 0.12 -0.04 2.02 1.68 1n1iA1 PRO 19 HG2 -2.67 -0.01 -0.05 -0.04 2.03 -0.74 1n1iA1 PRO 19 HG3 -0.90 0.09 0.06 -0.04 2.03 1.24 1n1iA1 PRO 19 HD2 -1.27 0.03 0.01 -0.04 3.68 2.41 1n1iA1 PRO 19 HD3 -1.33 0.24 0.24 -0.04 3.65 2.76 1n1iA1 GLU 20 H -0.20 0.06 0.16 -0.55 8.60 8.07 1n1iA1 GLU 20 HA -0.16 0.06 0.53 -0.75 4.29 3.96 1n1iA1 GLU 20 HB2 -0.11 0.00 0.15 -0.04 2.09 2.09 1n1iA1 GLU 20 HB3 -0.13 0.01 0.12 -0.04 1.99 1.95 1n1iA1 GLU 20 HG2 -0.16 0.06 -0.08 -0.04 2.34 2.12 1n1iA1 GLU 20 HG3 -0.11 -0.04 0.10 -0.04 2.34 2.26 1n1iA1 ASN 21 H -0.21 0.09 0.18 -0.55 8.53 8.04 1n1iA1 ASN 21 HA -0.39 -0.01 0.33 -0.75 4.76 3.94 1n1iA1 ASN 21 HB2 -0.61 0.30 -0.01 -0.04 2.88 2.52 1n1iA1 ASN 21 HB3 -1.84 -0.03 0.11 -0.04 2.79 0.98 1n1iA1 ASN 21 HD21 -0.07 -0.05 -0.04 -0.04 7.03 6.82 1n1iA1 ASN 21 HD22 -0.22 0.26 -0.10 -0.04 7.74 7.63 1n1iA1 ALA 22 H -0.18 0.26 0.01 -0.55 8.40 7.94 1n1iA1 ALA 22 HA -0.03 0.02 0.82 -0.75 4.34 4.39 1n1iA1 ALA 22 HB3 -0.07 0.06 -0.30 -0.04 1.41 1.06 1n1iA1 ALA 23 H 0.01 0.93 0.34 -0.55 8.40 9.14 1n1iA1 ALA 23 HA -0.41 0.13 0.86 -0.75 4.34 4.16 1n1iA1 ALA 23 HB3 -0.92 -0.00 -0.03 -0.04 1.41 0.42 1n1iA1 CYS 24 H -0.26 0.24 0.19 -0.55 8.50 8.12 1n1iA1 CYS 24 HA 0.20 0.30 1.04 -0.75 4.58 5.37 1n1iA1 CYS 24 HB2 0.08 0.01 -0.21 -0.04 2.97 2.81 1n1iA1 CYS 24 HB3 0.03 -0.05 0.03 -0.04 2.97 2.94 1n1iA1 TYR 25 H -0.02 0.76 0.33 -0.55 8.29 8.82 1n1iA1 TYR 25 HA -0.24 0.26 1.00 -0.75 4.56 4.83 1n1iA1 TYR 25 HB2 -1.58 -0.04 -0.13 -0.04 3.06 1.27 1n1iA1 TYR 25 HB3 -1.10 -0.03 0.05 -0.04 2.98 1.87 1n1iA1 TYR 25 HD2 -1.04 -0.03 -0.16 -0.04 7.15 5.88 1n1iA1 TYR 25 HE2 -0.67 -0.06 -0.08 -0.04 6.85 6.00 1n1iA1 ARG 26 H -0.56 0.74 0.19 -0.55 8.46 8.27 1n1iA1 ARG 26 HA -0.09 0.20 0.98 -0.75 4.34 4.68 1n1iA1 ARG 26 HB2 -0.10 -0.18 -0.44 -0.04 1.90 1.15 1n1iA1 ARG 26 HB3 -0.20 -0.05 -0.38 -0.04 1.80 1.14 1n1iA1 ARG 26 HG2 -0.08 0.11 -0.38 -0.04 1.67 1.28 1n1iA1 ARG 26 HG3 -0.02 0.00 -0.22 -0.04 1.67 1.38 1n1iA1 ARG 26 HD2 -0.04 -0.15 -0.13 -0.04 3.22 2.85 1n1iA1 ARG 26 HD3 -0.09 0.18 -0.16 -0.04 3.22 3.11 1n1iA1 TYR 27 H 0.22 0.73 0.20 -0.55 8.29 8.89 1n1iA1 TYR 27 HA 0.07 0.09 0.56 -0.75 4.56 4.52 1n1iA1 TYR 27 HB2 0.05 -0.07 0.07 -0.04 3.06 3.07 1n1iA1 TYR 27 HB3 0.10 -0.10 0.07 -0.04 2.98 3.00 1n1iA1 TYR 27 HD2 0.15 0.07 -0.10 -0.04 7.15 7.23 1n1iA1 TYR 27 HE2 0.14 0.01 -0.09 -0.04 6.85 6.87 1n1iA1 LEU 28 H 0.21 0.14 0.13 -0.55 8.37 8.30 1n1iA1 LEU 28 HA -0.03 0.18 0.35 -0.75 4.35 4.09 1n1iA1 LEU 28 HB2 0.11 -0.05 0.14 -0.04 1.64 1.80 1n1iA1 LEU 28 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 1n1iA1 LEU 28 HG -0.04 0.02 0.04 -0.04 1.64 1.61 1n1iA1 LEU 28 HD13 -0.18 0.02 -0.05 -0.04 0.93 0.68 1n1iA1 LEU 28 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 1n1iA1 ASP 29 H 0.12 0.02 -0.29 -0.55 8.40 7.70 1n1iA1 ASP 29 HA 0.03 0.15 0.47 -0.75 4.63 4.52 1n1iA1 ASP 29 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 1n1iA1 ASP 29 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 1n1iA1 GLY 30 H 0.05 0.54 -0.67 -0.55 8.43 7.81 1n1iA1 GLY 30 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 1n1iA1 GLY 30 HA3 0.02 0.12 0.61 -0.51 4.01 4.26 1n1iA1 THR 31 H 0.09 -0.06 -0.36 -0.55 8.28 7.41 1n1iA1 THR 31 HA 0.06 0.09 0.42 -0.75 4.39 4.21 1n1iA1 THR 31 HB 0.07 -0.12 0.02 -0.04 4.32 4.25 1n1iA1 THR 31 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 1n1iA1 GLU 32 H 0.11 0.23 0.20 -0.55 8.60 8.59 1n1iA1 GLU 32 HA 0.14 0.33 1.06 -0.75 4.29 5.07 1n1iA1 GLU 32 HB2 0.10 -0.01 0.04 -0.04 2.09 2.18 1n1iA1 GLU 32 HB3 0.09 -0.04 -0.09 -0.04 1.99 1.92 1n1iA1 GLU 32 HG2 0.03 0.13 -0.26 -0.04 2.34 2.20 1n1iA1 GLU 32 HG3 0.05 0.17 -0.14 -0.04 2.34 2.37 1n1iA1 GLU 33 H 0.20 0.65 0.29 -0.55 8.60 9.19 1n1iA1 GLU 33 HA 0.11 0.15 0.92 -0.75 4.29 4.72 1n1iA1 GLU 33 HB2 0.18 0.01 -0.04 -0.04 2.09 2.20 1n1iA1 GLU 33 HB3 0.48 -0.02 0.03 -0.04 1.99 2.44 1n1iA1 GLU 33 HG2 0.45 -0.03 -0.46 -0.04 2.34 2.27 1n1iA1 GLU 33 HG3 0.02 0.09 -0.01 -0.04 2.34 2.40 1n1iA1 TRP 34 H -0.16 0.19 0.19 -0.55 7.97 7.63 1n1iA1 TRP 34 HA 0.17 0.27 1.25 -0.75 4.62 5.55 1n1iA1 TRP 34 HB2 0.01 0.12 0.01 -0.04 3.23 3.33 1n1iA1 TRP 34 HB3 0.03 -0.09 -0.09 -0.04 3.23 3.04 1n1iA1 TRP 34 HD1 0.03 -0.05 -0.08 -0.04 7.22 7.08 1n1iA1 TRP 34 HE1 0.02 -0.01 0.00 -0.04 10.20 10.17 1n1iA1 TRP 34 HE3 -0.01 0.04 -0.51 -0.04 7.59 7.06 1n1iA1 TRP 34 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.35 1n1iA1 TRP 34 HZ3 -0.01 -0.04 -0.26 -0.04 7.13 6.78 1n1iA1 TRP 34 HH2 0.00 -0.10 -0.22 -0.04 7.19 6.82 1n1iA1 ARG 35 H 0.35 0.73 0.35 -0.55 8.46 9.34 1n1iA1 ARG 35 HA -0.02 0.06 0.66 -0.75 4.34 4.29 1n1iA1 ARG 35 HB2 -0.28 -0.03 -0.09 -0.04 1.90 1.46 1n1iA1 ARG 35 HB3 -0.17 0.09 0.05 -0.04 1.80 1.73 1n1iA1 ARG 35 HG2 -0.22 0.02 -0.03 -0.04 1.67 1.39 1n1iA1 ARG 35 HG3 -0.05 -0.12 -0.70 -0.04 1.67 0.76 1n1iA1 ARG 35 HD2 -1.65 -0.00 -0.16 -0.04 3.22 1.36 1n1iA1 ARG 35 HD3 -0.48 0.11 -0.04 -0.04 3.22 2.77 1n1iA1 CYS 36 H 0.12 0.09 0.10 -0.55 8.50 8.27 1n1iA1 CYS 36 HA 0.12 0.12 0.60 -0.75 4.58 4.66 1n1iA1 CYS 36 HB2 0.12 0.02 0.03 -0.04 2.97 3.10 1n1iA1 CYS 36 HB3 0.17 0.13 -0.08 -0.04 2.97 3.15 1n1iA1 LEU 37 H -0.02 0.42 0.09 -0.55 8.37 8.31 1n1iA1 LEU 37 HA 0.07 0.06 0.47 -0.75 4.35 4.19 1n1iA1 LEU 37 HB2 0.06 0.05 -0.11 -0.04 1.64 1.59 1n1iA1 LEU 37 HB3 0.13 -0.02 0.01 -0.04 1.64 1.71 1n1iA1 LEU 37 HG -0.09 -0.04 -0.49 -0.04 1.64 0.98 1n1iA1 LEU 37 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1n1iA1 LEU 37 HD23 0.03 0.01 -0.17 -0.04 0.89 0.72 1n1iA1 LEU 38 H 0.12 0.07 0.09 -0.55 8.37 8.11 1n1iA1 LEU 38 HA 0.08 0.10 0.35 -0.75 4.35 4.13 1n1iA1 LEU 38 HB2 0.09 -0.06 0.09 -0.04 1.64 1.72 1n1iA1 LEU 38 HB3 0.05 -0.00 0.02 -0.04 1.64 1.66 1n1iA1 LEU 38 HG 0.08 -0.02 0.02 -0.04 1.64 1.68 1n1iA1 LEU 38 HD13 0.04 0.03 -0.02 -0.04 0.93 0.93 1n1iA1 LEU 38 HD23 0.03 0.03 -0.19 -0.04 0.89 0.73 1n1iA1 GLY 39 H 0.03 0.16 0.16 -0.55 8.43 8.24 1n1iA1 GLY 39 HA2 -0.10 -0.03 0.37 -0.51 4.01 3.73 1n1iA1 GLY 39 HA3 -0.16 0.14 0.75 -0.51 4.01 4.23 1n1iA1 PHE 40 H 0.23 0.52 -0.09 -0.55 8.34 8.46 1n1iA1 PHE 40 HA 0.02 0.23 1.00 -0.75 4.62 5.11 1n1iA1 PHE 40 HB2 0.03 0.03 -0.06 -0.04 3.15 3.11 1n1iA1 PHE 40 HB3 0.03 -0.05 -0.27 -0.04 3.06 2.73 1n1iA1 PHE 40 HD2 0.02 0.05 -0.58 -0.04 7.28 6.73 1n1iA1 PHE 40 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 1n1iA1 PHE 40 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.18 1n1iA1 LYS 41 H 0.14 0.77 0.21 -0.55 8.42 8.99 1n1iA1 LYS 41 HA 0.09 0.15 0.92 -0.75 4.32 4.72 1n1iA1 LYS 41 HB2 0.03 -0.03 -0.18 -0.04 1.87 1.65 1n1iA1 LYS 41 HB3 0.05 0.03 -0.06 -0.04 1.79 1.77 1n1iA1 LYS 41 HG2 0.05 0.13 -0.20 -0.04 1.46 1.40 1n1iA1 LYS 41 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1n1iA1 LYS 41 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.56 1n1iA1 LYS 41 HD3 0.02 -0.00 -0.10 -0.04 1.68 1.56 1n1iA1 LYS 41 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 1n1iA1 LYS 41 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1n1iA1 GLU 42 H 0.08 0.12 0.12 -0.55 8.60 8.38 1n1iA1 GLU 42 HA 0.16 0.30 0.56 -0.75 4.29 4.56 1n1iA1 GLU 42 HB2 0.12 -0.00 0.09 -0.04 2.09 2.26 1n1iA1 GLU 42 HB3 0.07 -0.03 0.15 -0.04 1.99 2.13 1n1iA1 GLU 42 HG2 0.19 -0.13 -0.19 -0.04 2.34 2.16 1n1iA1 GLU 42 HG3 0.44 0.05 -0.19 -0.04 2.34 2.61 1n1iA1 VAL 43 H 0.10 0.92 0.32 -0.55 8.24 9.03 1n1iA1 VAL 43 HA 0.06 0.09 0.84 -0.75 4.13 4.36 1n1iA1 VAL 43 HB 0.05 0.03 0.12 -0.04 2.12 2.28 1n1iA1 VAL 43 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 1n1iA1 VAL 43 HG23 0.05 0.03 -0.32 -0.04 0.95 0.67 1n1iA1 GLY 44 H 0.06 0.16 0.09 -0.55 8.43 8.18 1n1iA1 GLY 44 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 1n1iA1 GLY 44 HA3 0.04 0.11 0.46 -0.51 4.01 4.11 1n1iA1 GLY 45 H 0.12 0.06 -0.08 -0.55 8.43 7.99 1n1iA1 GLY 45 HA2 0.28 -0.00 0.24 -0.51 4.01 4.02 1n1iA1 GLY 45 HA3 0.12 0.07 0.32 -0.51 4.01 4.00 1n1iA1 LYS 46 H 0.09 0.12 -0.79 -0.55 8.42 7.29 1n1iA1 LYS 46 HA -0.07 0.17 0.87 -0.75 4.32 4.53 1n1iA1 LYS 46 HB2 0.02 0.14 -0.02 -0.04 1.87 1.98 1n1iA1 LYS 46 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 1n1iA1 LYS 46 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.33 1n1iA1 LYS 46 HG3 -0.00 0.16 -0.28 -0.04 1.46 1.30 1n1iA1 LYS 46 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 1n1iA1 LYS 46 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1n1iA1 LYS 46 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 1n1iA1 LYS 46 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1n1iA1 CYS 47 H -0.06 0.26 0.05 -0.55 8.50 8.19 1n1iA1 CYS 47 HA 0.13 0.19 0.74 -0.75 4.58 4.88 1n1iA1 CYS 47 HB2 -0.14 0.27 0.15 -0.04 2.97 3.21 1n1iA1 CYS 47 HB3 0.03 0.01 -0.03 -0.04 2.97 2.94 1n1iA1 VAL 48 H 0.15 0.60 0.25 -0.55 8.24 8.68 1n1iA1 VAL 48 HA 0.22 0.19 0.92 -0.75 4.13 4.72 1n1iA1 VAL 48 HB 0.08 0.04 0.11 -0.04 2.12 2.30 1n1iA1 VAL 48 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 1n1iA1 VAL 48 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 1n1iA1 PRO 49 HA -0.48 0.24 0.62 -0.51 4.44 4.31 1n1iA1 PRO 49 HB2 -0.06 -0.03 0.05 -0.04 2.28 2.20 1n1iA1 PRO 49 HB3 -0.22 0.05 0.12 -0.04 2.02 1.93 1n1iA1 PRO 49 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 1n1iA1 PRO 49 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 1n1iA1 PRO 49 HD2 0.07 0.07 0.21 -0.04 3.68 3.99 1n1iA1 PRO 49 HD3 0.21 0.15 0.25 -0.04 3.65 4.22 1n1iA1 ALA 50 H -0.24 0.60 0.36 -0.55 8.40 8.58 1n1iA1 ALA 50 HA -0.05 0.06 0.53 -0.75 4.34 4.13 1n1iA1 ALA 50 HB3 -0.02 0.02 -0.22 -0.04 1.41 1.16 1n1iA1 SER 51 H -0.03 0.20 0.09 -0.55 8.46 8.17 1n1iA1 SER 51 HA -0.05 0.12 0.76 -0.75 4.49 4.56 1n1iA1 SER 51 HB2 -0.02 0.05 0.07 -0.04 3.95 4.00 1n1iA1 SER 51 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.93 1n1iA1 ILE 52 H -0.04 0.18 0.08 -0.55 8.25 7.92 1n1iA1 ILE 52 HA -0.01 0.13 0.60 -0.75 4.18 4.15 1n1iA1 ILE 52 HB -0.01 0.01 -0.05 -0.04 1.89 1.79 1n1iA1 ILE 52 HG12 -0.03 -0.01 0.15 -0.04 1.49 1.55 1n1iA1 ILE 52 HG13 -0.02 -0.04 -0.09 -0.04 1.21 1.03 1n1iA1 ILE 52 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 1n1iA1 ILE 52 HD13 -0.01 0.01 0.04 -0.04 0.88 0.87 1n1iA1 THR 53 H -0.01 0.28 0.10 -0.55 8.28 8.10 1n1iA1 THR 53 HA -0.01 0.17 0.70 -0.75 4.39 4.50 1n1iA1 THR 53 HB -0.01 0.16 -0.05 -0.04 4.32 4.38 1n1iA1 THR 53 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 1n1iA1 CYS 54 H -0.01 0.24 0.03 -0.55 8.50 8.22 1n1iA1 CYS 54 HA -0.01 0.07 0.17 -0.75 4.58 4.06 1n1iA1 CYS 54 HB2 -0.01 -0.01 -0.02 -0.04 2.97 2.89 1n1iA1 CYS 54 HB3 -0.01 0.07 -0.07 -0.04 2.97 2.93 1n1iA1 GLU 55 H -0.01 -0.03 -0.77 -0.55 8.60 7.25 1n1iA1 GLU 55 HA -0.01 0.16 0.54 -0.75 4.29 4.23 1n1iA1 GLU 55 HB2 -0.01 -0.00 -0.02 -0.04 2.09 2.02 1n1iA1 GLU 55 HB3 -0.01 0.02 0.10 -0.04 1.99 2.07 1n1iA1 GLU 55 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.23 1n1iA1 GLU 55 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.20 1n1iA1 GLU 56 H -0.01 0.69 -0.11 -0.55 8.60 8.62 1n1iA1 GLU 56 HA -0.01 0.16 0.91 -0.75 4.29 4.60 1n1iA1 GLU 56 HB2 -0.01 0.01 -0.07 -0.04 2.09 1.98 1n1iA1 GLU 56 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 1n1iA1 GLU 56 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 1n1iA1 GLU 56 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1n1iA1 ASN 57 H -0.01 0.19 0.11 -0.55 8.53 8.27 1n1iA1 ASN 57 HA -0.02 0.07 0.31 -0.75 4.76 4.36 1n1iA1 ASN 57 HB2 -0.02 -0.02 0.00 -0.04 2.88 2.81 1n1iA1 ASN 57 HB3 -0.01 0.08 -0.09 -0.04 2.79 2.72 1n1iA1 ASN 57 HD21 -0.04 0.06 0.03 -0.04 7.03 7.04 1n1iA1 ASN 57 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1n1iA1 ASN 58 H -0.02 0.06 -0.46 -0.55 8.53 7.57 1n1iA1 ASN 58 HA -0.01 0.21 0.27 -0.75 4.76 4.47 1n1iA1 ASN 58 HB2 -0.02 -0.06 -0.10 -0.04 2.88 2.66 1n1iA1 ASN 58 HB3 -0.03 0.25 -0.14 -0.04 2.79 2.84 1n1iA1 ASN 58 HD21 -0.02 0.11 -0.20 -0.04 7.03 6.89 1n1iA1 ASN 58 HD22 -0.03 0.27 -0.26 -0.04 7.74 7.68 1n1iA1 GLY 59 H -0.01 0.46 -0.35 -0.55 8.43 7.98 1n1iA1 GLY 59 HA2 -0.01 -0.08 0.00 -0.51 4.01 3.41 1n1iA1 GLY 59 HA3 -0.01 -0.04 0.20 -0.51 4.01 3.65 1n1iA1 GLY 60 H -0.02 0.69 -0.55 -0.55 8.43 8.00 1n1iA1 GLY 60 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1n1iA1 GLY 60 HA3 0.00 0.03 0.62 -0.51 4.01 4.15 1n1iA1 CYS 61 H -0.02 0.39 -0.28 -0.55 8.50 8.05 1n1iA1 CYS 61 HA -0.03 0.06 0.32 -0.75 4.58 4.17 1n1iA1 CYS 61 HB2 -0.02 0.14 -0.05 -0.04 2.97 2.99 1n1iA1 CYS 61 HB3 -0.02 -0.11 -0.07 -0.04 2.97 2.73 1n1iA1 ALA 62 H -0.05 0.42 0.10 -0.55 8.40 8.32 1n1iA1 ALA 62 HA -0.13 0.17 0.35 -0.75 4.34 3.98 1n1iA1 ALA 62 HB3 -0.05 -0.05 -0.14 -0.04 1.41 1.13 1n1iA1 PRO 63 HA -0.03 0.12 0.40 -0.51 4.44 4.42 1n1iA1 PRO 63 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.22 1n1iA1 PRO 63 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 1n1iA1 PRO 63 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 1n1iA1 PRO 63 HG3 -0.05 0.07 0.07 -0.04 2.03 2.08 1n1iA1 PRO 63 HD2 -0.04 0.02 0.20 -0.04 3.68 3.81 1n1iA1 PRO 63 HD3 -0.10 0.23 0.20 -0.04 3.65 3.94 1n1iA1 GLU 64 H -0.01 0.04 -0.32 -0.55 8.60 7.76 1n1iA1 GLU 64 HA -0.01 0.18 0.62 -0.75 4.29 4.32 1n1iA1 GLU 64 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 1n1iA1 GLU 64 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1n1iA1 GLU 64 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.08 1n1iA1 GLU 64 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 1n1iA1 ALA 65 H -0.02 0.51 -0.56 -0.55 8.40 7.79 1n1iA1 ALA 65 HA -0.01 0.11 0.92 -0.75 4.34 4.61 1n1iA1 ALA 65 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.21 1n1iA1 GLU 66 H -0.00 0.52 0.35 -0.55 8.60 8.92 1n1iA1 GLU 66 HA -0.01 0.16 0.86 -0.75 4.29 4.54 1n1iA1 GLU 66 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 1n1iA1 GLU 66 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.11 1n1iA1 GLU 66 HG2 -0.00 -0.06 -0.19 -0.04 2.34 2.04 1n1iA1 GLU 66 HG3 -0.00 0.12 -0.12 -0.04 2.34 2.29 1n1iA1 CYS 67 H -0.01 0.17 0.18 -0.55 8.50 8.30 1n1iA1 CYS 67 HA -0.00 0.31 0.94 -0.75 4.58 5.08 1n1iA1 CYS 67 HB2 -0.01 0.17 -0.04 -0.04 2.97 3.06 1n1iA1 CYS 67 HB3 -0.01 -0.06 0.07 -0.04 2.97 2.93 1n1iA1 THR 68 H -0.00 0.45 0.37 -0.55 8.28 8.55 1n1iA1 THR 68 HA -0.00 0.15 0.79 -0.75 4.39 4.57 1n1iA1 THR 68 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 1n1iA1 THR 68 HG23 -0.00 0.00 -0.36 -0.04 1.22 0.83 1n1iA1 MET 69 H -0.00 0.25 0.17 -0.55 8.47 8.34 1n1iA1 MET 69 HA -0.00 0.36 0.86 -0.75 4.52 4.98 1n1iA1 MET 69 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 1n1iA1 MET 69 HB3 -0.00 0.06 -0.01 -0.04 2.03 2.03 1n1iA1 MET 69 HG2 -0.00 -0.09 -0.17 -0.04 2.63 2.32 1n1iA1 MET 69 HG3 -0.00 0.02 -0.07 -0.04 2.56 2.47 1n1iA1 MET 69 HE3 -0.01 0.02 -0.13 -0.04 2.10 1.94 1n1iA1 ASP 70 H 0.00 0.34 0.15 -0.55 8.40 8.33 1n1iA1 ASP 70 HA 0.00 0.23 0.75 -0.75 4.63 4.86 1n1iA1 ASP 70 HB2 0.00 -0.17 0.20 -0.04 2.71 2.70 1n1iA1 ASP 70 HB3 0.00 0.09 0.00 -0.04 2.70 2.76 1n1iA1 ASP 71 H 0.00 0.17 0.16 -0.55 8.40 8.18 1n1iA1 ASP 71 HA -0.00 0.15 0.47 -0.75 4.63 4.50 1n1iA1 ASP 71 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1n1iA1 ASP 71 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 1n1iA1 LYS 72 H 0.00 0.03 -0.13 -0.55 8.42 7.77 1n1iA1 LYS 72 HA 0.00 0.16 0.43 -0.75 4.32 4.15 1n1iA1 LYS 72 HB2 0.00 -0.06 -0.01 -0.04 1.87 1.77 1n1iA1 LYS 72 HB3 0.00 0.07 0.11 -0.04 1.79 1.93 1n1iA1 LYS 72 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 1n1iA1 LYS 72 HG3 0.00 -0.09 0.03 -0.04 1.46 1.36 1n1iA1 LYS 72 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1n1iA1 LYS 72 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1n1iA1 LYS 72 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1n1iA1 LYS 72 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1n1iA1 LYS 73 H -0.00 0.27 -1.02 -0.55 8.42 7.12 1n1iA1 LYS 73 HA -0.00 0.08 0.22 -0.75 4.32 3.87 1n1iA1 LYS 73 HB2 -0.00 0.14 -0.05 -0.04 1.87 1.92 1n1iA1 LYS 73 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 1n1iA1 LYS 73 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1n1iA1 LYS 73 HG3 -0.00 0.13 -0.13 -0.04 1.46 1.42 1n1iA1 LYS 73 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 1n1iA1 LYS 73 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1n1iA1 LYS 73 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1n1iA1 LYS 73 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1n1iA1 GLU 74 H -0.00 -0.09 -0.30 -0.55 8.60 7.66 1n1iA1 GLU 74 HA -0.00 0.22 0.84 -0.75 4.29 4.60 1n1iA1 GLU 74 HB2 0.00 0.14 -0.16 -0.04 2.09 2.03 1n1iA1 GLU 74 HB3 0.00 -0.12 -0.11 -0.04 1.99 1.72 1n1iA1 GLU 74 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1n1iA1 GLU 74 HG3 0.01 0.22 0.01 -0.04 2.34 2.54 1n1iA1 VAL 75 H -0.00 0.14 0.14 -0.55 8.24 7.98 1n1iA1 VAL 75 HA 0.00 0.28 0.86 -0.75 4.13 4.52 1n1iA1 VAL 75 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 1n1iA1 VAL 75 HG13 0.00 0.03 -0.19 -0.04 0.97 0.77 1n1iA1 VAL 75 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 1n1iA1 GLU 76 H 0.00 0.52 0.31 -0.55 8.60 8.89 1n1iA1 GLU 76 HA 0.01 0.17 0.87 -0.75 4.29 4.59 1n1iA1 GLU 76 HB2 0.00 -0.07 -0.18 -0.04 2.09 1.80 1n1iA1 GLU 76 HB3 0.00 -0.04 -0.09 -0.04 1.99 1.82 1n1iA1 GLU 76 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 1n1iA1 GLU 76 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1n1iA1 CYS 77 H 0.01 0.26 0.17 -0.55 8.50 8.40 1n1iA1 CYS 77 HA 0.00 0.38 1.02 -0.75 4.58 5.22 1n1iA1 CYS 77 HB2 0.01 0.08 0.18 -0.04 2.97 3.20 1n1iA1 CYS 77 HB3 0.00 -0.02 0.01 -0.04 2.97 2.92 1n1iA1 LYS 78 H -0.00 0.47 0.26 -0.55 8.42 8.60 1n1iA1 LYS 78 HA 0.00 0.16 0.85 -0.75 4.32 4.58 1n1iA1 LYS 78 HB2 0.00 0.02 0.03 -0.04 1.87 1.88 1n1iA1 LYS 78 HB3 0.00 0.01 -0.14 -0.04 1.79 1.62 1n1iA1 LYS 78 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1n1iA1 LYS 78 HG3 0.00 -0.01 -0.43 -0.04 1.46 0.99 1n1iA1 LYS 78 HD2 0.00 -0.01 -0.13 -0.04 1.69 1.51 1n1iA1 LYS 78 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 1n1iA1 LYS 78 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1n1iA1 LYS 78 HE3 0.00 -0.02 -0.11 -0.04 2.99 2.82 1n1iA1 CYS 79 H 0.00 0.22 0.01 -0.55 8.50 8.18 1n1iA1 CYS 79 HA -0.00 0.13 0.67 -0.75 4.58 4.63 1n1iA1 CYS 79 HB2 -0.00 0.16 -0.04 -0.04 2.97 3.05 1n1iA1 CYS 79 HB3 -0.00 0.02 -0.10 -0.04 2.97 2.85 1n1iA1 THR 80 H -0.00 0.27 0.06 -0.55 8.28 8.06 1n1iA1 THR 80 HA 0.00 0.04 0.21 -0.75 4.39 3.89 1n1iA1 THR 80 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 1n1iA1 THR 80 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 1n1iA1 LYS 81 H 0.00 0.03 -0.37 -0.55 8.42 7.53 1n1iA1 LYS 81 HA 0.00 -0.00 0.38 -0.75 4.32 3.95 1n1iA1 LYS 81 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1n1iA1 LYS 81 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 1n1iA1 LYS 81 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.31 1n1iA1 LYS 81 HG3 0.01 0.08 -0.35 -0.04 1.46 1.15 1n1iA1 LYS 81 HD2 0.00 -0.04 0.07 -0.04 1.69 1.68 1n1iA1 LYS 81 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1n1iA1 LYS 81 HE2 0.01 0.08 0.04 -0.04 2.99 3.07 1n1iA1 LYS 81 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1n1iA1 GLU 82 H 0.00 0.09 0.18 -0.55 8.60 8.33 1n1iA1 GLU 82 HA 0.00 0.12 0.61 -0.75 4.29 4.27 1n1iA1 GLU 82 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1n1iA1 GLU 82 HB3 0.00 -0.03 0.22 -0.04 1.99 2.14 1n1iA1 GLU 82 HG2 0.00 -0.02 0.02 -0.04 2.34 2.29 1n1iA1 GLU 82 HG3 0.00 -0.01 -0.15 -0.04 2.34 2.15 1n1iA1 GLY 83 H 0.00 0.29 0.15 -0.55 8.43 8.33 1n1iA1 GLY 83 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 1n1iA1 GLY 83 HA3 0.01 0.18 0.83 -0.51 4.01 4.51 1n1iA1 SER 84 H 0.00 0.35 -0.21 -0.55 8.46 8.06 1n1iA1 SER 84 HA -0.00 0.11 0.51 -0.75 4.49 4.36 1n1iA1 SER 84 HB2 -0.01 0.36 -0.11 -0.04 3.95 4.16 1n1iA1 SER 84 HB3 0.00 -0.12 -0.18 -0.04 3.93 3.59 1n1iA1 GLU 85 H -0.02 0.09 0.13 -0.55 8.60 8.25 1n1iA1 GLU 85 HA -0.01 0.28 0.96 -0.75 4.29 4.78 1n1iA1 GLU 85 HB2 -0.02 -0.06 -0.00 -0.04 2.09 1.97 1n1iA1 GLU 85 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 1n1iA1 GLU 85 HG2 -0.01 0.01 -0.28 -0.04 2.34 2.03 1n1iA1 GLU 85 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.22 1n1iA1 PRO 86 HA 0.02 0.25 0.82 -0.51 4.44 5.02 1n1iA1 PRO 86 HB2 0.02 -0.02 -0.14 -0.04 2.28 2.10 1n1iA1 PRO 86 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 1n1iA1 PRO 86 HG2 -0.00 -0.01 0.18 -0.04 2.03 2.16 1n1iA1 PRO 86 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1n1iA1 PRO 86 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 1n1iA1 PRO 86 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 1n1iA1 LEU 87 H 0.06 0.83 0.34 -0.55 8.37 9.05 1n1iA1 LEU 87 HA -0.09 0.14 0.78 -0.75 4.35 4.42 1n1iA1 LEU 87 HB2 0.12 0.02 -0.00 -0.04 1.64 1.74 1n1iA1 LEU 87 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 1n1iA1 LEU 87 HG -0.07 0.05 -0.02 -0.04 1.64 1.56 1n1iA1 LEU 87 HD13 -0.07 -0.00 -0.21 -0.04 0.93 0.62 1n1iA1 LEU 87 HD23 -0.14 0.00 -0.13 -0.04 0.89 0.59 1n1iA1 PHE 88 H -0.37 0.21 0.16 -0.55 8.34 7.78 1n1iA1 PHE 88 HA 0.07 0.08 0.37 -0.75 4.62 4.38 1n1iA1 PHE 88 HB2 0.17 0.07 -0.03 -0.04 3.15 3.32 1n1iA1 PHE 88 HB3 0.11 0.05 0.16 -0.04 3.06 3.33 1n1iA1 PHE 88 HD2 0.19 0.00 -0.14 -0.04 7.28 7.29 1n1iA1 PHE 88 HE2 0.06 0.07 -0.01 -0.04 7.38 7.46 1n1iA1 PHE 88 HZ 0.05 0.08 0.08 -0.04 7.32 7.50 1n1iA1 GLU 89 H 0.04 0.13 -0.12 -0.55 8.60 8.10 1n1iA1 GLU 89 HA 0.04 0.05 0.23 -0.75 4.29 3.86 1n1iA1 GLU 89 HB2 0.10 0.14 -0.17 -0.04 2.09 2.12 1n1iA1 GLU 89 HB3 0.06 0.03 0.20 -0.04 1.99 2.23 1n1iA1 GLU 89 HG2 0.04 0.02 0.04 -0.04 2.34 2.41 1n1iA1 GLU 89 HG3 0.08 -0.09 -0.11 -0.04 2.34 2.17 1n1iA1 GLY 90 H 0.09 0.18 -0.95 -0.55 8.43 7.19 1n1iA1 GLY 90 HA2 0.04 -0.05 0.19 -0.51 4.01 3.68 1n1iA1 GLY 90 HA3 0.03 0.13 0.61 -0.51 4.01 4.27 1n1iA1 VAL 91 H 0.13 0.55 -0.05 -0.55 8.24 8.32 1n1iA1 VAL 91 HA -0.08 0.20 0.47 -0.75 4.13 3.97 1n1iA1 VAL 91 HB 0.11 -0.07 0.09 -0.04 2.12 2.21 1n1iA1 VAL 91 HG13 -0.36 0.01 -0.16 -0.04 0.97 0.43 1n1iA1 VAL 91 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 1n1iA1 PHE 92 H 0.18 0.36 -0.18 -0.55 8.34 8.15 1n1iA1 PHE 92 HA -0.06 0.17 0.73 -0.75 4.62 4.72 1n1iA1 PHE 92 HB2 0.10 -0.06 -0.10 -0.04 3.15 3.04 1n1iA1 PHE 92 HB3 -0.27 0.01 -0.19 -0.04 3.06 2.57 1n1iA1 PHE 92 HD2 -0.03 -0.04 -0.17 -0.04 7.28 7.00 1n1iA1 PHE 92 HE2 0.00 -0.02 -0.26 -0.04 7.38 7.07 1n1iA1 PHE 92 HZ 0.06 0.03 -0.36 -0.04 7.32 7.01 1n1iA1 CYS 93 H 0.06 0.22 0.04 -0.55 8.50 8.27 1n1iA1 CYS 93 HA 0.00 0.21 0.99 -0.75 4.58 5.03 1n1iA1 CYS 93 HB2 0.00 -0.07 0.04 -0.04 2.97 2.90 1n1iA1 CYS 93 HB3 -0.00 0.13 -0.08 -0.04 2.97 2.97 1n1iA1 SER 94 H -0.05 0.71 0.26 -0.55 8.46 8.83 1n1iA1 SER 94 HA -0.18 0.01 0.37 -0.75 4.49 3.94 1n1iA1 SER 94 HB2 -0.03 -0.12 0.05 -0.04 3.95 3.81 1n1iA1 SER 94 HB3 -0.05 0.07 0.16 -0.04 3.93 4.06 1n1iA1 SER 95 H -0.02 0.10 0.19 -0.55 8.46 8.18 1n1iA1 SER 95 HA 0.02 0.20 0.83 -0.75 4.49 4.78 1n1iA1 SER 95 HB2 0.07 -0.03 0.06 -0.04 3.95 4.01 1n1iA1 SER 95 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.92 1n1iA1 SER 96 H 0.02 0.18 0.07 -0.55 8.46 8.18 1n1iA1 SER 96 HA 0.02 0.21 0.92 -0.75 4.49 4.89 1n1iA1 SER 96 HB2 0.01 0.04 -0.01 -0.04 3.95 3.96 1n1iA1 SER 96 HB3 0.01 -0.04 -0.89 -0.04 3.93 2.97 1n1iA1 SER 97 H 0.02 0.12 0.12 -0.55 8.46 8.18 1n1iA1 SER 97 HA 0.02 0.06 0.40 -0.75 4.49 4.22 1n1iA1 SER 97 HB2 0.02 -0.02 0.07 -0.04 3.95 3.97 1n1iA1 SER 97 HB3 0.02 0.03 0.11 -0.04 3.93 4.04 1n1iA1 GLY 98 H 0.02 0.15 0.07 -0.55 8.43 8.12 1n1iA1 GLY 98 HA2 0.01 0.28 0.69 -0.51 4.01 4.48 1n1iA1 GLY 98 HA3 0.01 0.05 0.18 -0.51 4.01 3.74