============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 8 0.840 4.989 5.007 0.838 -99.200 -91.000 TYR 12 0.840 -0.243 -1.334 -10.743 -99.200 -91.000 PHE 14 1.000 5.534 -7.915 -4.663 -99.200 -91.000 HIS 19 0.900 13.782 -17.574 2.464 -99.200 -91.000 PHE 24 1.000 1.972 -4.417 -1.827 -99.200 -91.000 TRP 42 1.040 14.738 -3.923 -3.030 -99.200 -91.000 TRP6 42 1.020 13.204 -5.649 -3.456 -99.200 -91.000 TYR 44 0.840 10.411 -3.832 7.426 -99.200 -91.000 PHE 47 1.000 -2.002 -5.098 3.974 -99.200 -91.000 PHE 51 1.000 3.468 -7.354 10.346 -99.200 -91.000 TRP 53 1.040 13.191 -5.745 4.247 -99.200 -91.000 TRP6 53 1.020 14.117 -3.597 4.460 -99.200 -91.000 PHE 54 1.000 7.024 -1.508 0.541 -99.200 -91.000 TYR 58 0.840 5.085 -4.280 -7.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uffA12 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 1uffA12 GLY 1 HA3 0.00 -0.10 0.16 -0.51 4.01 3.56 1uffA12 SER 2 H 0.00 0.05 0.05 -0.55 8.46 8.02 1uffA12 SER 2 HA 0.01 -0.04 0.42 -0.75 4.49 4.13 1uffA12 SER 2 HB2 0.01 0.15 0.02 -0.04 3.95 4.08 1uffA12 SER 2 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1uffA12 SER 3 H 0.01 0.18 0.14 -0.55 8.46 8.24 1uffA12 SER 3 HA 0.01 0.21 0.86 -0.75 4.49 4.82 1uffA12 SER 3 HB2 0.01 -0.10 0.00 -0.04 3.95 3.82 1uffA12 SER 3 HB3 0.01 0.06 -0.26 -0.04 3.93 3.70 1uffA12 GLY 4 H 0.02 0.05 0.06 -0.55 8.43 8.00 1uffA12 GLY 4 HA2 0.02 0.24 0.86 -0.51 4.01 4.62 1uffA12 GLY 4 HA3 0.03 -0.12 0.40 -0.51 4.01 3.80 1uffA12 SER 5 H 0.04 -0.07 0.15 -0.55 8.46 8.03 1uffA12 SER 5 HA 0.05 -0.02 0.46 -0.75 4.49 4.22 1uffA12 SER 5 HB2 0.03 -0.10 -0.32 -0.04 3.95 3.51 1uffA12 SER 5 HB3 0.03 0.20 -0.04 -0.04 3.93 4.07 1uffA12 SER 6 H 0.10 0.52 0.31 -0.55 8.46 8.84 1uffA12 SER 6 HA 0.06 0.28 1.04 -0.75 4.49 5.11 1uffA12 SER 6 HB2 0.19 -0.21 -0.02 -0.04 3.95 3.87 1uffA12 SER 6 HB3 0.38 -0.14 0.11 -0.04 3.93 4.23 1uffA12 GLY 7 H 0.22 -0.06 0.23 -0.55 8.43 8.28 1uffA12 GLY 7 HA2 0.07 -0.07 0.40 -0.51 4.01 3.90 1uffA12 GLY 7 HA3 0.01 0.28 0.82 -0.51 4.01 4.61 1uffA12 TYR 8 H 0.14 0.48 0.32 -0.55 8.29 8.68 1uffA12 TYR 8 HA -0.07 0.21 1.05 -0.75 4.56 5.00 1uffA12 TYR 8 HB2 -0.17 0.07 0.16 -0.04 3.06 3.08 1uffA12 TYR 8 HB3 -0.18 -0.08 -0.01 -0.04 2.98 2.66 1uffA12 TYR 8 HD2 -0.03 -0.19 -0.28 -0.04 7.15 6.60 1uffA12 TYR 8 HE2 0.04 0.01 -0.12 -0.04 6.85 6.73 1uffA12 ARG 9 H -0.01 0.47 0.26 -0.55 8.46 8.62 1uffA12 ARG 9 HA -0.09 0.24 1.01 -0.75 4.34 4.75 1uffA12 ARG 9 HB2 -0.07 0.00 -0.03 -0.04 1.90 1.76 1uffA12 ARG 9 HB3 -0.07 -0.01 0.16 -0.04 1.80 1.84 1uffA12 ARG 9 HG2 -0.08 0.01 -0.20 -0.04 1.67 1.35 1uffA12 ARG 9 HG3 -0.06 0.27 0.03 -0.04 1.67 1.87 1uffA12 ARG 9 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1uffA12 ARG 9 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 1uffA12 ALA 10 H -0.23 0.56 -0.03 -0.55 8.40 8.15 1uffA12 ALA 10 HA -0.27 -0.07 0.32 -0.75 4.34 3.57 1uffA12 ALA 10 HB3 -0.22 0.06 -0.27 -0.04 1.41 0.94 1uffA12 LEU 11 H -0.01 0.25 0.29 -0.55 8.37 8.35 1uffA12 LEU 11 HA -0.22 0.09 0.66 -0.75 4.35 4.12 1uffA12 LEU 11 HB2 -0.10 0.30 0.26 -0.04 1.64 2.06 1uffA12 LEU 11 HB3 -0.68 -0.06 0.04 -0.04 1.64 0.91 1uffA12 LEU 11 HG -0.07 0.02 0.02 -0.04 1.64 1.57 1uffA12 LEU 11 HD13 -0.00 0.00 -0.21 -0.04 0.93 0.68 1uffA12 LEU 11 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1uffA12 TYR 12 H 0.26 0.17 0.12 -0.55 8.29 8.29 1uffA12 TYR 12 HA 0.09 0.23 0.92 -0.75 4.56 5.05 1uffA12 TYR 12 HB2 0.16 -0.03 -0.01 -0.04 3.06 3.14 1uffA12 TYR 12 HB3 0.10 0.07 0.02 -0.04 2.98 3.13 1uffA12 TYR 12 HD2 -0.06 0.03 0.02 -0.04 7.15 7.10 1uffA12 TYR 12 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.72 1uffA12 PRO 13 HA 0.09 0.31 0.84 -0.51 4.44 5.17 1uffA12 PRO 13 HB2 0.03 0.07 0.09 -0.04 2.28 2.43 1uffA12 PRO 13 HB3 0.06 -0.08 0.19 -0.04 2.02 2.16 1uffA12 PRO 13 HG2 0.09 0.05 0.15 -0.04 2.03 2.28 1uffA12 PRO 13 HG3 0.08 0.04 0.13 -0.04 2.03 2.25 1uffA12 PRO 13 HD2 0.25 0.12 0.21 -0.04 3.68 4.22 1uffA12 PRO 13 HD3 0.17 0.17 0.26 -0.04 3.65 4.21 1uffA12 PHE 14 H -0.43 0.40 0.38 -0.55 8.34 8.14 1uffA12 PHE 14 HA -0.14 0.14 0.75 -0.75 4.62 4.62 1uffA12 PHE 14 HB2 -0.57 0.03 0.06 -0.04 3.15 2.63 1uffA12 PHE 14 HB3 -1.64 -0.08 0.08 -0.04 3.06 1.38 1uffA12 PHE 14 HD2 -0.42 0.05 0.00 -0.04 7.28 6.88 1uffA12 PHE 14 HE2 -0.11 -0.07 0.08 -0.04 7.38 7.25 1uffA12 PHE 14 HZ 0.01 -0.08 0.08 -0.04 7.32 7.28 1uffA12 GLU 15 H -1.64 0.18 0.20 -0.55 8.60 6.80 1uffA12 GLU 15 HA -0.32 0.20 0.91 -0.75 4.29 4.32 1uffA12 GLU 15 HB2 -0.36 0.01 -0.04 -0.04 2.09 1.66 1uffA12 GLU 15 HB3 -0.30 -0.03 -0.13 -0.04 1.99 1.49 1uffA12 GLU 15 HG2 -0.14 -0.02 -0.02 -0.04 2.34 2.12 1uffA12 GLU 15 HG3 -0.16 0.12 -0.08 -0.04 2.34 2.17 1uffA12 ALA 16 H -0.16 0.23 -0.07 -0.55 8.40 7.85 1uffA12 ALA 16 HA -0.06 0.12 0.82 -0.75 4.34 4.46 1uffA12 ALA 16 HB3 0.06 0.05 -0.48 -0.04 1.41 0.99 1uffA12 ARG 17 H -0.06 0.20 -0.09 -0.55 8.46 7.95 1uffA12 ARG 17 HA -0.02 0.26 0.80 -0.75 4.34 4.62 1uffA12 ARG 17 HB2 -0.07 -0.01 0.00 -0.04 1.90 1.79 1uffA12 ARG 17 HB3 -0.04 0.04 0.17 -0.04 1.80 1.92 1uffA12 ARG 17 HG2 -0.09 -0.13 -0.48 -0.04 1.67 0.92 1uffA12 ARG 17 HG3 -0.06 0.01 -0.08 -0.04 1.67 1.50 1uffA12 ARG 17 HD2 -0.03 -0.01 0.06 -0.04 3.22 3.19 1uffA12 ARG 17 HD3 -0.03 0.30 0.10 -0.04 3.22 3.55 1uffA12 ASN 18 H 0.04 -0.03 -0.11 -0.55 8.53 7.90 1uffA12 ASN 18 HA -0.02 0.31 1.02 -0.75 4.76 5.31 1uffA12 ASN 18 HB2 0.09 -0.02 -0.01 -0.04 2.88 2.90 1uffA12 ASN 18 HB3 0.10 -0.14 0.05 -0.04 2.79 2.76 1uffA12 ASN 18 HD21 0.04 -0.02 -0.30 -0.04 7.03 6.72 1uffA12 ASN 18 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1uffA12 HIS 19 H 0.13 -0.06 -0.03 -0.55 8.41 7.91 1uffA12 HIS 19 HA 0.04 0.13 0.38 -0.75 4.63 4.42 1uffA12 HIS 19 HB2 0.01 -0.00 -0.44 -0.04 3.26 2.79 1uffA12 HIS 19 HB3 0.02 -0.02 0.03 -0.04 3.20 3.19 1uffA12 HIS 19 HD2 0.02 -0.04 0.07 -0.04 6.97 6.98 1uffA12 HIS 19 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 1uffA12 ASP 20 H 0.17 0.17 0.03 -0.55 8.40 8.23 1uffA12 ASP 20 HA 0.18 0.34 0.97 -0.75 4.63 5.37 1uffA12 ASP 20 HB2 0.34 -0.02 0.26 -0.04 2.71 3.26 1uffA12 ASP 20 HB3 0.14 0.07 0.08 -0.04 2.70 2.95 1uffA12 GLU 21 H 0.18 0.21 -0.30 -0.55 8.60 8.13 1uffA12 GLU 21 HA 0.32 0.22 1.02 -0.75 4.29 5.10 1uffA12 GLU 21 HB2 0.17 -0.33 0.03 -0.04 2.09 1.92 1uffA12 GLU 21 HB3 0.23 0.14 0.01 -0.04 1.99 2.33 1uffA12 GLU 21 HG2 0.44 0.42 0.20 -0.04 2.34 3.36 1uffA12 GLU 21 HG3 0.27 -0.11 -0.05 -0.04 2.34 2.40 1uffA12 MET 22 H 0.33 0.20 -0.07 -0.55 8.47 8.38 1uffA12 MET 22 HA 0.13 0.27 0.78 -0.75 4.52 4.94 1uffA12 MET 22 HB2 0.13 0.03 -0.30 -0.04 2.15 1.97 1uffA12 MET 22 HB3 0.18 -0.10 -0.39 -0.04 2.03 1.68 1uffA12 MET 22 HG2 0.37 -0.01 -0.35 -0.04 2.63 2.60 1uffA12 MET 22 HG3 0.35 0.04 -0.52 -0.04 2.56 2.39 1uffA12 MET 22 HE3 -0.20 -0.01 -0.30 -0.04 2.10 1.55 1uffA12 SER 23 H 0.11 0.25 0.02 -0.55 8.46 8.29 1uffA12 SER 23 HA -0.14 0.20 0.74 -0.75 4.49 4.54 1uffA12 SER 23 HB2 -0.05 0.11 -0.03 -0.04 3.95 3.94 1uffA12 SER 23 HB3 -0.07 -0.13 -0.08 -0.04 3.93 3.60 1uffA12 PHE 24 H -0.61 0.30 0.08 -0.55 8.34 7.56 1uffA12 PHE 24 HA -0.15 0.16 0.76 -0.75 4.62 4.64 1uffA12 PHE 24 HB2 -0.72 0.09 -0.13 -0.04 3.15 2.35 1uffA12 PHE 24 HB3 -0.63 0.01 -0.30 -0.04 3.06 2.10 1uffA12 PHE 24 HD2 -0.15 0.01 -0.46 -0.04 7.28 6.64 1uffA12 PHE 24 HE2 -0.06 0.11 -0.07 -0.04 7.38 7.31 1uffA12 PHE 24 HZ -0.23 0.02 -0.08 -0.04 7.32 6.99 1uffA12 ASN 25 H 0.03 0.16 0.12 -0.55 8.53 8.29 1uffA12 ASN 25 HA 0.08 0.09 0.86 -0.75 4.76 5.03 1uffA12 ASN 25 HB2 0.08 -0.02 0.11 -0.04 2.88 3.01 1uffA12 ASN 25 HB3 0.06 0.08 0.03 -0.04 2.79 2.92 1uffA12 ASN 25 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 1uffA12 ASN 25 HD22 0.04 0.00 -0.03 -0.04 7.74 7.71 1uffA12 SER 26 H 0.10 0.06 -0.15 -0.55 8.46 7.92 1uffA12 SER 26 HA 0.04 0.01 -0.28 -0.75 4.49 3.51 1uffA12 SER 26 HB2 -0.06 0.19 -0.04 -0.04 3.95 4.00 1uffA12 SER 26 HB3 0.02 -0.09 -0.28 -0.04 3.93 3.54 1uffA12 GLY 27 H -0.06 0.97 0.15 -0.55 8.43 8.94 1uffA12 GLY 27 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 1uffA12 GLY 27 HA3 -0.02 0.07 0.55 -0.51 4.01 4.10 1uffA12 ASP 28 H -0.01 0.60 -0.44 -0.55 8.40 7.99 1uffA12 ASP 28 HA 0.04 -0.04 0.36 -0.75 4.63 4.24 1uffA12 ASP 28 HB2 -0.20 0.15 0.09 -0.04 2.71 2.70 1uffA12 ASP 28 HB3 -0.11 -0.04 -0.04 -0.04 2.70 2.48 1uffA12 ILE 29 H 0.04 0.06 0.25 -0.55 8.25 8.05 1uffA12 ILE 29 HA -0.06 0.27 0.78 -0.75 4.18 4.40 1uffA12 ILE 29 HB 0.03 -0.09 0.20 -0.04 1.89 1.99 1uffA12 ILE 29 HG12 0.00 -0.04 0.16 -0.04 1.49 1.58 1uffA12 ILE 29 HG13 0.00 -0.02 0.07 -0.04 1.21 1.22 1uffA12 ILE 29 HG23 0.00 0.05 -0.03 -0.04 0.93 0.91 1uffA12 ILE 29 HD13 -0.03 0.06 0.01 -0.04 0.88 0.88 1uffA12 ILE 30 H -0.11 0.61 0.19 -0.55 8.25 8.39 1uffA12 ILE 30 HA -0.13 0.17 0.79 -0.75 4.18 4.26 1uffA12 ILE 30 HB -0.36 -0.10 0.02 -0.04 1.89 1.41 1uffA12 ILE 30 HG12 -0.51 0.21 -0.23 -0.04 1.49 0.92 1uffA12 ILE 30 HG13 -1.00 -0.05 -0.17 -0.04 1.21 -0.04 1uffA12 ILE 30 HG23 -0.61 -0.01 -0.30 -0.04 0.93 -0.04 1uffA12 ILE 30 HD13 -0.85 0.01 -0.22 -0.04 0.88 -0.22 1uffA12 GLN 31 H 0.04 0.40 0.11 -0.55 8.47 8.48 1uffA12 GLN 31 HA 0.05 0.03 0.54 -0.75 4.36 4.22 1uffA12 GLN 31 HB2 0.06 0.36 0.36 -0.04 2.15 2.88 1uffA12 GLN 31 HB3 0.04 -0.04 0.15 -0.04 2.02 2.14 1uffA12 GLN 31 HG2 0.04 0.02 0.03 -0.04 2.40 2.45 1uffA12 GLN 31 HG3 0.04 -0.03 -0.03 -0.04 2.39 2.34 1uffA12 GLN 31 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 1uffA12 GLN 31 HE22 0.09 -0.01 0.09 -0.04 7.69 7.81 1uffA12 VAL 32 H 0.09 0.42 0.38 -0.55 8.24 8.58 1uffA12 VAL 32 HA -0.03 0.02 0.59 -0.75 4.13 3.95 1uffA12 VAL 32 HB 0.02 -0.08 0.09 -0.04 2.12 2.11 1uffA12 VAL 32 HG13 -0.11 0.08 -0.24 -0.04 0.97 0.65 1uffA12 VAL 32 HG23 -0.37 0.04 -0.17 -0.04 0.95 0.41 1uffA12 ASP 33 H -0.01 0.54 0.33 -0.55 8.40 8.71 1uffA12 ASP 33 HA 0.05 0.02 1.00 -0.75 4.63 4.95 1uffA12 ASP 33 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1uffA12 ASP 33 HB3 0.06 -0.12 0.25 -0.04 2.70 2.85 1uffA12 GLU 34 H 0.09 0.20 -0.07 -0.55 8.60 8.28 1uffA12 GLU 34 HA 0.08 0.11 0.27 -0.75 4.29 3.99 1uffA12 GLU 34 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.12 1uffA12 GLU 34 HB3 0.07 0.06 -0.08 -0.04 1.99 2.00 1uffA12 GLU 34 HG2 0.14 0.00 -0.01 -0.04 2.34 2.43 1uffA12 GLU 34 HG3 0.19 -0.02 -0.04 -0.04 2.34 2.43 1uffA12 LYS 35 H 0.05 -0.15 -0.52 -0.55 8.42 7.25 1uffA12 LYS 35 HA 0.05 0.08 0.33 -0.75 4.32 4.02 1uffA12 LYS 35 HB2 0.04 -0.13 0.07 -0.04 1.87 1.82 1uffA12 LYS 35 HB3 0.04 0.05 -0.03 -0.04 1.79 1.81 1uffA12 LYS 35 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1uffA12 LYS 35 HG3 0.03 -0.11 0.04 -0.04 1.46 1.38 1uffA12 LYS 35 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1uffA12 LYS 35 HD3 0.03 0.04 -0.01 -0.04 1.68 1.69 1uffA12 LYS 35 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1uffA12 LYS 35 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1uffA12 THR 36 H 0.06 0.02 -0.07 -0.55 8.28 7.73 1uffA12 THR 36 HA 0.06 -0.01 0.48 -0.75 4.39 4.16 1uffA12 THR 36 HB 0.11 0.06 0.14 -0.04 4.32 4.59 1uffA12 THR 36 HG23 -0.11 -0.00 -0.06 -0.04 1.22 1.01 1uffA12 VAL 37 H 0.10 0.18 0.29 -0.55 8.24 8.27 1uffA12 VAL 37 HA 0.20 0.15 0.85 -0.75 4.13 4.57 1uffA12 VAL 37 HB 0.08 -0.03 0.09 -0.04 2.12 2.22 1uffA12 VAL 37 HG13 0.08 0.00 -0.00 -0.04 0.97 1.01 1uffA12 VAL 37 HG23 0.08 0.09 -0.11 -0.04 0.95 0.97 1uffA12 GLY 38 H 0.20 0.31 0.03 -0.55 8.43 8.43 1uffA12 GLY 38 HA2 0.01 0.06 0.43 -0.51 4.01 4.00 1uffA12 GLY 38 HA3 -0.02 -0.06 0.40 -0.51 4.01 3.82 1uffA12 GLU 39 H -0.50 0.04 0.04 -0.55 8.60 7.63 1uffA12 GLU 39 HA -0.16 0.06 0.30 -0.75 4.29 3.73 1uffA12 GLU 39 HB2 -0.24 -0.05 -0.05 -0.04 2.09 1.71 1uffA12 GLU 39 HB3 0.04 -0.01 -0.14 -0.04 1.99 1.84 1uffA12 GLU 39 HG2 -0.87 0.00 -0.04 -0.04 2.34 1.39 1uffA12 GLU 39 HG3 -0.43 0.04 0.03 -0.04 2.34 1.94 1uffA12 PRO 40 HA 0.08 0.21 0.60 -0.51 4.44 4.83 1uffA12 PRO 40 HB2 0.09 -0.02 0.18 -0.04 2.28 2.49 1uffA12 PRO 40 HB3 0.06 0.08 0.13 -0.04 2.02 2.25 1uffA12 PRO 40 HG2 0.19 -0.02 0.12 -0.04 2.03 2.28 1uffA12 PRO 40 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 1uffA12 PRO 40 HD2 0.19 0.07 0.09 -0.04 3.68 3.98 1uffA12 PRO 40 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1uffA12 GLY 41 H 0.19 0.13 0.07 -0.55 8.43 8.27 1uffA12 GLY 41 HA2 -0.01 0.16 0.52 -0.51 4.01 4.17 1uffA12 GLY 41 HA3 -0.08 -0.01 0.41 -0.51 4.01 3.81 1uffA12 TRP 42 H 0.21 0.83 -0.40 -0.55 7.97 8.06 1uffA12 TRP 42 HA -0.05 0.05 0.71 -0.75 4.62 4.57 1uffA12 TRP 42 HB2 0.05 -0.07 -0.28 -0.04 3.23 2.90 1uffA12 TRP 42 HB3 0.17 0.02 -0.12 -0.04 3.23 3.26 1uffA12 TRP 42 HD1 -0.03 -0.18 -0.47 -0.04 7.22 6.50 1uffA12 TRP 42 HE1 -0.01 -0.02 -0.07 -0.04 10.20 10.05 1uffA12 TRP 42 HE3 0.09 0.03 -0.55 -0.04 7.59 7.12 1uffA12 TRP 42 HZ2 0.03 -0.00 -0.03 -0.04 7.44 7.39 1uffA12 TRP 42 HZ3 0.10 0.07 -0.13 -0.04 7.13 7.13 1uffA12 TRP 42 HH2 0.08 -0.00 -0.03 -0.04 7.19 7.19 1uffA12 LEU 43 H -0.27 0.70 0.21 -0.55 8.37 8.46 1uffA12 LEU 43 HA -0.05 0.21 0.82 -0.75 4.35 4.58 1uffA12 LEU 43 HB2 -0.85 -0.05 -0.10 -0.04 1.64 0.60 1uffA12 LEU 43 HB3 -0.28 0.03 -0.08 -0.04 1.64 1.26 1uffA12 LEU 43 HG -0.09 -0.13 -0.67 -0.04 1.64 0.70 1uffA12 LEU 43 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1uffA12 LEU 43 HD23 0.02 0.07 0.02 -0.04 0.89 0.96 1uffA12 TYR 44 H -0.14 0.30 0.10 -0.55 8.29 8.00 1uffA12 TYR 44 HA -0.49 0.19 0.93 -0.75 4.56 4.44 1uffA12 TYR 44 HB2 -2.15 -0.05 -0.05 -0.04 3.06 0.77 1uffA12 TYR 44 HB3 -0.61 0.09 0.06 -0.04 2.98 2.48 1uffA12 TYR 44 HD2 -1.05 -0.04 -0.21 -0.04 7.15 5.81 1uffA12 TYR 44 HE2 -0.22 -0.04 -0.16 -0.04 6.85 6.39 1uffA12 GLY 45 H -0.35 0.40 0.26 -0.55 8.43 8.19 1uffA12 GLY 45 HA2 -0.15 -0.01 0.81 -0.51 4.01 4.16 1uffA12 GLY 45 HA3 -0.03 -0.03 0.12 -0.51 4.01 3.56 1uffA12 SER 46 H -0.03 0.48 -0.01 -0.55 8.46 8.36 1uffA12 SER 46 HA 0.20 0.19 1.05 -0.75 4.49 5.17 1uffA12 SER 46 HB2 0.09 0.01 0.16 -0.04 3.95 4.17 1uffA12 SER 46 HB3 0.37 0.03 0.01 -0.04 3.93 4.29 1uffA12 PHE 47 H -0.03 1.00 0.33 -0.55 8.34 9.09 1uffA12 PHE 47 HA -0.07 0.15 1.00 -0.75 4.62 4.95 1uffA12 PHE 47 HB2 -0.12 -0.11 -0.11 -0.04 3.15 2.76 1uffA12 PHE 47 HB3 -0.14 0.13 0.01 -0.04 3.06 3.01 1uffA12 PHE 47 HD2 -0.04 0.12 0.06 -0.04 7.28 7.38 1uffA12 PHE 47 HE2 -0.00 0.04 0.09 -0.04 7.38 7.46 1uffA12 PHE 47 HZ 0.01 -0.01 0.07 -0.04 7.32 7.35 1uffA12 GLN 48 H -1.36 0.15 0.15 -0.55 8.47 6.87 1uffA12 GLN 48 HA -0.36 -0.01 0.38 -0.75 4.36 3.61 1uffA12 GLN 48 HB2 -1.39 0.01 0.16 -0.04 2.15 0.89 1uffA12 GLN 48 HB3 -0.45 0.05 0.03 -0.04 2.02 1.60 1uffA12 GLN 48 HG2 -0.26 0.03 0.07 -0.04 2.40 2.20 1uffA12 GLN 48 HG3 -0.35 -0.01 0.13 -0.04 2.39 2.12 1uffA12 GLN 48 HE21 -0.02 0.01 0.10 -0.04 6.97 7.02 1uffA12 GLN 48 HE22 0.28 -0.01 0.09 -0.04 7.69 8.02 1uffA12 GLY 49 H -0.20 0.07 0.19 -0.55 8.43 7.95 1uffA12 GLY 49 HA2 -0.14 -0.01 0.35 -0.51 4.01 3.69 1uffA12 GLY 49 HA3 -0.16 -0.00 0.38 -0.51 4.01 3.72 1uffA12 ASN 50 H -1.08 0.97 -0.56 -0.55 8.53 7.31 1uffA12 ASN 50 HA -0.34 0.13 0.85 -0.75 4.76 4.65 1uffA12 ASN 50 HB2 0.07 -0.12 -0.15 -0.04 2.88 2.64 1uffA12 ASN 50 HB3 0.08 -0.23 -0.06 -0.04 2.79 2.53 1uffA12 ASN 50 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 1uffA12 ASN 50 HD22 -0.05 -0.06 0.18 -0.04 7.74 7.77 1uffA12 PHE 51 H -0.08 0.29 0.01 -0.55 8.34 8.01 1uffA12 PHE 51 HA -0.06 0.15 0.94 -0.75 4.62 4.89 1uffA12 PHE 51 HB2 0.04 0.01 0.10 -0.04 3.15 3.26 1uffA12 PHE 51 HB3 -0.11 0.08 0.09 -0.04 3.06 3.09 1uffA12 PHE 51 HD2 -0.02 -0.00 -0.02 -0.04 7.28 7.20 1uffA12 PHE 51 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.22 1uffA12 PHE 51 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.19 1uffA12 GLY 52 H 0.02 0.29 0.11 -0.55 8.43 8.30 1uffA12 GLY 52 HA2 0.32 0.15 0.40 -0.51 4.01 4.37 1uffA12 GLY 52 HA3 0.27 -0.04 -0.04 -0.51 4.01 3.69 1uffA12 TRP 53 H 0.52 0.67 0.34 -0.55 7.97 8.96 1uffA12 TRP 53 HA 0.28 0.14 0.84 -0.75 4.62 5.13 1uffA12 TRP 53 HB2 -0.01 0.02 0.16 -0.04 3.23 3.36 1uffA12 TRP 53 HB3 0.06 -0.01 -0.06 -0.04 3.23 3.18 1uffA12 TRP 53 HD1 0.08 0.07 0.05 -0.04 7.22 7.38 1uffA12 TRP 53 HE1 -0.23 0.03 -0.06 -0.04 10.20 9.90 1uffA12 TRP 53 HE3 0.07 0.00 -0.29 -0.04 7.59 7.34 1uffA12 TRP 53 HZ2 -0.37 0.05 -0.09 -0.04 7.44 6.99 1uffA12 TRP 53 HZ3 0.01 0.09 -0.21 -0.04 7.13 6.97 1uffA12 TRP 53 HH2 -0.11 0.09 -0.40 -0.04 7.19 6.73 1uffA12 PHE 54 H -0.05 0.53 0.26 -0.55 8.34 8.53 1uffA12 PHE 54 HA 0.28 0.21 0.95 -0.75 4.62 5.31 1uffA12 PHE 54 HB2 0.00 0.07 0.01 -0.04 3.15 3.19 1uffA12 PHE 54 HB3 0.21 -0.07 -0.16 -0.04 3.06 2.99 1uffA12 PHE 54 HD2 -0.06 0.13 -0.21 -0.04 7.28 7.10 1uffA12 PHE 54 HE2 -0.26 -0.11 -0.34 -0.04 7.38 6.63 1uffA12 PHE 54 HZ -0.45 -0.06 -0.32 -0.04 7.32 6.45 1uffA12 PRO 55 HA -0.70 0.16 0.62 -0.51 4.44 4.00 1uffA12 PRO 55 HB2 -0.16 -0.01 -0.10 -0.04 2.28 1.97 1uffA12 PRO 55 HB3 -0.77 0.08 0.09 -0.04 2.02 1.38 1uffA12 PRO 55 HG2 -1.00 0.06 -0.00 -0.04 2.03 1.04 1uffA12 PRO 55 HG3 -0.63 0.07 0.06 -0.04 2.03 1.49 1uffA12 PRO 55 HD2 -0.57 0.09 0.16 -0.04 3.68 3.31 1uffA12 PRO 55 HD3 -0.34 0.17 0.22 -0.04 3.65 3.67 1uffA12 CYS 56 H -0.27 0.29 0.06 -0.55 8.50 8.03 1uffA12 CYS 56 HA 0.07 0.07 0.36 -0.75 4.58 4.32 1uffA12 CYS 56 HB2 0.02 0.04 -0.02 -0.04 2.97 2.97 1uffA12 CYS 56 HB3 -0.06 0.05 -0.12 -0.04 2.97 2.80 1uffA12 ASN 57 H -0.07 0.06 -0.25 -0.55 8.53 7.72 1uffA12 ASN 57 HA 0.03 0.17 0.47 -0.75 4.76 4.67 1uffA12 ASN 57 HB2 -0.03 0.05 0.17 -0.04 2.88 3.03 1uffA12 ASN 57 HB3 -0.04 0.00 0.08 -0.04 2.79 2.80 1uffA12 ASN 57 HD21 -0.00 0.03 0.08 -0.04 7.03 7.10 1uffA12 ASN 57 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1uffA12 TYR 58 H 0.16 0.49 -0.41 -0.55 8.29 7.99 1uffA12 TYR 58 HA 0.15 0.08 0.55 -0.75 4.56 4.58 1uffA12 TYR 58 HB2 0.01 0.19 -0.31 -0.04 3.06 2.91 1uffA12 TYR 58 HB3 0.15 -0.06 -0.11 -0.04 2.98 2.92 1uffA12 TYR 58 HD2 0.09 -0.05 -0.18 -0.04 7.15 6.96 1uffA12 TYR 58 HE2 0.14 -0.01 -0.05 -0.04 6.85 6.88 1uffA12 VAL 59 H 0.18 0.18 0.10 -0.55 8.24 8.14 1uffA12 VAL 59 HA -0.02 0.05 0.68 -0.75 4.13 4.08 1uffA12 VAL 59 HB -0.02 -0.10 -0.03 -0.04 2.12 1.93 1uffA12 VAL 59 HG13 -0.65 -0.01 -0.15 -0.04 0.97 0.12 1uffA12 VAL 59 HG23 0.12 0.03 -0.10 -0.04 0.95 0.96 1uffA12 GLU 60 H 0.09 0.13 0.08 -0.55 8.60 8.36 1uffA12 GLU 60 HA 0.07 0.17 0.83 -0.75 4.29 4.61 1uffA12 GLU 60 HB2 -0.03 0.04 -0.03 -0.04 2.09 2.03 1uffA12 GLU 60 HB3 -0.01 0.06 -0.17 -0.04 1.99 1.83 1uffA12 GLU 60 HG2 -0.07 0.06 0.02 -0.04 2.34 2.31 1uffA12 GLU 60 HG3 -0.04 -0.11 0.31 -0.04 2.34 2.45 1uffA12 LYS 61 H -0.07 0.17 0.07 -0.55 8.42 8.04 1uffA12 LYS 61 HA -0.99 0.03 0.55 -0.75 4.32 3.15 1uffA12 LYS 61 HB2 -0.24 -0.06 0.12 -0.04 1.87 1.65 1uffA12 LYS 61 HB3 -0.21 0.02 0.15 -0.04 1.79 1.71 1uffA12 LYS 61 HG2 -0.40 0.21 -0.05 -0.04 1.46 1.18 1uffA12 LYS 61 HG3 -1.35 -0.07 -0.02 -0.04 1.46 -0.03 1uffA12 LYS 61 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1uffA12 LYS 61 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 1uffA12 LYS 61 HE2 -0.08 0.03 -0.04 -0.04 2.99 2.87 1uffA12 LYS 61 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1uffA12 MET 62 H -0.27 0.10 0.41 -0.55 8.47 8.16 1uffA12 MET 62 HA -0.10 0.02 0.37 -0.75 4.52 4.05 1uffA12 MET 62 HB2 -0.07 0.05 0.07 -0.04 2.15 2.16 1uffA12 MET 62 HB3 -0.09 -0.08 0.08 -0.04 2.03 1.89 1uffA12 MET 62 HG2 -0.16 0.14 0.06 -0.04 2.63 2.63 1uffA12 MET 62 HG3 -0.09 0.18 -0.21 -0.04 2.56 2.40 1uffA12 MET 62 HE3 -0.04 0.01 -0.03 -0.04 2.10 1.99 1uffA12 PRO 63 HA -0.06 0.11 0.47 -0.51 4.44 4.45 1uffA12 PRO 63 HB2 -0.04 -0.06 -0.12 -0.04 2.28 2.02 1uffA12 PRO 63 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1uffA12 PRO 63 HG2 -0.04 0.04 -0.05 -0.04 2.03 1.94 1uffA12 PRO 63 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 1uffA12 PRO 63 HD2 -0.06 0.10 0.15 -0.04 3.68 3.82 1uffA12 PRO 63 HD3 -0.06 0.12 0.18 -0.04 3.65 3.84 1uffA12 SER 64 H -0.04 0.03 0.07 -0.55 8.46 7.99 1uffA12 SER 64 HA -0.03 0.22 0.55 -0.75 4.49 4.47 1uffA12 SER 64 HB2 -0.03 -0.00 0.17 -0.04 3.95 4.05 1uffA12 SER 64 HB3 -0.02 -0.12 0.13 -0.04 3.93 3.88 1uffA12 SER 65 H -0.02 -0.06 0.05 -0.55 8.46 7.89 1uffA12 SER 65 HA -0.02 0.13 0.36 -0.75 4.49 4.22 1uffA12 SER 65 HB2 -0.01 0.21 -0.21 -0.04 3.95 3.90 1uffA12 SER 65 HB3 -0.01 -0.05 -0.06 -0.04 3.93 3.77 1uffA12 GLU 66 H -0.01 0.15 0.15 -0.55 8.60 8.33 1uffA12 GLU 66 HA -0.01 0.20 0.90 -0.75 4.29 4.63 1uffA12 GLU 66 HB2 -0.01 -0.02 -0.07 -0.04 2.09 1.95 1uffA12 GLU 66 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1uffA12 GLU 66 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1uffA12 GLU 66 HG3 -0.01 0.10 0.09 -0.04 2.34 2.48 1uffA12 ASN 67 H -0.01 0.25 -0.00 -0.55 8.53 8.22 1uffA12 ASN 67 HA -0.01 0.19 0.86 -0.75 4.76 5.04 1uffA12 ASN 67 HB2 -0.02 -0.11 -0.15 -0.04 2.88 2.56 1uffA12 ASN 67 HB3 -0.02 0.02 0.16 -0.04 2.79 2.92 1uffA12 ASN 67 HD21 -0.01 -0.01 -0.29 -0.04 7.03 6.68 1uffA12 ASN 67 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 1uffA12 GLU 68 H -0.01 0.33 0.11 -0.55 8.60 8.49 1uffA12 GLU 68 HA -0.01 0.13 0.70 -0.75 4.29 4.36 1uffA12 GLU 68 HB2 -0.01 -0.10 -0.19 -0.04 2.09 1.75 1uffA12 GLU 68 HB3 -0.01 0.13 -0.03 -0.04 1.99 2.05 1uffA12 GLU 68 HG2 -0.01 -0.10 0.18 -0.04 2.34 2.37 1uffA12 GLU 68 HG3 -0.01 0.09 0.09 -0.04 2.34 2.47 1uffA12 LYS 69 H -0.01 0.08 0.12 -0.55 8.42 8.07 1uffA12 LYS 69 HA -0.00 0.02 0.34 -0.75 4.32 3.93 1uffA12 LYS 69 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 1uffA12 LYS 69 HB3 -0.00 0.08 -0.10 -0.04 1.79 1.72 1uffA12 LYS 69 HG2 -0.00 0.14 0.04 -0.04 1.46 1.59 1uffA12 LYS 69 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.48 1uffA12 LYS 69 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1uffA12 LYS 69 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1uffA12 LYS 69 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1uffA12 LYS 69 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1uffA12 ALA 70 H -0.00 0.12 0.15 -0.55 8.40 8.13 1uffA12 ALA 70 HA -0.00 0.12 0.86 -0.75 4.34 4.56 1uffA12 ALA 70 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 1uffA12 VAL 71 H -0.00 0.16 0.05 -0.55 8.24 7.90 1uffA12 VAL 71 HA -0.00 -0.01 0.31 -0.75 4.13 3.67 1uffA12 VAL 71 HB -0.00 -0.07 -0.30 -0.04 2.12 1.71 1uffA12 VAL 71 HG13 -0.00 0.10 -0.10 -0.04 0.97 0.93 1uffA12 VAL 71 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.97 1uffA12 SER 72 H -0.00 0.12 0.14 -0.55 8.46 8.17 1uffA12 SER 72 HA -0.00 0.27 0.95 -0.75 4.49 4.96 1uffA12 SER 72 HB2 -0.00 -0.09 0.00 -0.04 3.95 3.82 1uffA12 SER 72 HB3 -0.00 0.05 -0.14 -0.04 3.93 3.80 1uffA12 PRO 73 HA -0.00 0.04 0.59 -0.51 4.44 4.57 1uffA12 PRO 73 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 1uffA12 PRO 73 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1uffA12 PRO 73 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1uffA12 PRO 73 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1uffA12 PRO 73 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 1uffA12 PRO 73 HD3 -0.00 0.19 0.22 -0.04 3.65 4.02 1uffA12 LYS 74 H -0.00 0.12 0.25 -0.55 8.42 8.23 1uffA12 LYS 74 HA -0.00 0.17 0.75 -0.75 4.32 4.49 1uffA12 LYS 74 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.89 1uffA12 LYS 74 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 1uffA12 LYS 74 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.31 1uffA12 LYS 74 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.34 1uffA12 LYS 74 HD2 -0.00 0.08 0.10 -0.04 1.69 1.82 1uffA12 LYS 74 HD3 -0.00 -0.01 0.08 -0.04 1.68 1.71 1uffA12 LYS 74 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1uffA12 LYS 74 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1uffA12 LYS 75 H -0.00 0.28 0.17 -0.55 8.42 8.31 1uffA12 LYS 75 HA -0.00 0.03 0.45 -0.75 4.32 4.04 1uffA12 LYS 75 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1uffA12 LYS 75 HB3 -0.00 0.21 -0.15 -0.04 1.79 1.81 1uffA12 LYS 75 HG2 -0.00 0.04 -0.23 -0.04 1.46 1.23 1uffA12 LYS 75 HG3 -0.00 -0.03 -0.16 -0.04 1.46 1.23 1uffA12 LYS 75 HD2 -0.00 -0.03 -0.13 -0.04 1.69 1.49 1uffA12 LYS 75 HD3 -0.00 0.03 -0.15 -0.04 1.68 1.53 1uffA12 LYS 75 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1uffA12 LYS 75 HE3 -0.00 0.03 -0.13 -0.04 2.99 2.85 1uffA12 ALA 76 H -0.00 0.17 0.16 -0.55 8.40 8.18 1uffA12 ALA 76 HA -0.00 0.17 0.94 -0.75 4.34 4.70 1uffA12 ALA 76 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1uffA12 LEU 77 H -0.00 0.24 0.22 -0.55 8.37 8.28 1uffA12 LEU 77 HA -0.00 0.16 0.82 -0.75 4.35 4.57 1uffA12 LEU 77 HB2 -0.00 -0.03 -0.21 -0.04 1.64 1.36 1uffA12 LEU 77 HB3 -0.00 0.08 -0.05 -0.04 1.64 1.63 1uffA12 LEU 77 HG -0.00 0.03 0.12 -0.04 1.64 1.74 1uffA12 LEU 77 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1uffA12 LEU 77 HD23 -0.00 0.07 0.07 -0.04 0.89 0.99 1uffA12 LEU 78 H -0.00 0.14 0.15 -0.55 8.37 8.11 1uffA12 LEU 78 HA -0.00 0.20 0.93 -0.75 4.35 4.73 1uffA12 LEU 78 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.62 1uffA12 LEU 78 HB3 -0.00 0.16 0.06 -0.04 1.64 1.81 1uffA12 LEU 78 HG -0.00 -0.00 -0.14 -0.04 1.64 1.45 1uffA12 LEU 78 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1uffA12 LEU 78 HD23 -0.00 0.01 0.05 -0.04 0.89 0.90 1uffA12 PRO 79 HA -0.00 0.11 0.55 -0.51 4.44 4.59 1uffA12 PRO 79 HB2 -0.00 0.14 0.04 -0.04 2.28 2.42 1uffA12 PRO 79 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1uffA12 PRO 79 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1uffA12 PRO 79 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 1uffA12 PRO 79 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 1uffA12 PRO 79 HD3 -0.00 0.14 0.25 -0.04 3.65 4.00 1uffA12 PRO 80 HA -0.00 0.10 0.51 -0.51 4.44 4.54 1uffA12 PRO 80 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 1uffA12 PRO 80 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1uffA12 PRO 80 HG2 -0.00 0.02 0.02 -0.04 2.03 2.02 1uffA12 PRO 80 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1uffA12 PRO 80 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 1uffA12 PRO 80 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 1uffA12 THR 81 H -0.00 0.14 0.18 -0.55 8.28 8.05 1uffA12 THR 81 HA -0.00 0.17 0.94 -0.75 4.39 4.74 1uffA12 THR 81 HB -0.00 0.03 -0.02 -0.04 4.32 4.29 1uffA12 THR 81 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 1uffA12 VAL 82 H -0.00 0.10 0.16 -0.55 8.24 7.95 1uffA12 VAL 82 HA -0.00 0.12 0.64 -0.75 4.13 4.13 1uffA12 VAL 82 HB -0.00 0.00 0.08 -0.04 2.12 2.16 1uffA12 VAL 82 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1uffA12 VAL 82 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 1uffA12 SER 83 H -0.00 0.20 0.22 -0.55 8.46 8.33 1uffA12 SER 83 HA -0.00 0.19 0.89 -0.75 4.49 4.81 1uffA12 SER 83 HB2 -0.00 -0.00 -0.07 -0.04 3.95 3.84 1uffA12 SER 83 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.94 1uffA12 LEU 84 H -0.00 0.17 0.19 -0.55 8.37 8.19 1uffA12 LEU 84 HA -0.00 0.21 0.96 -0.75 4.35 4.76 1uffA12 LEU 84 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1uffA12 LEU 84 HB3 -0.00 0.04 0.01 -0.04 1.64 1.65 1uffA12 LEU 84 HG -0.00 -0.06 0.19 -0.04 1.64 1.72 1uffA12 LEU 84 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1uffA12 LEU 84 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1uffA12 SER 85 H -0.00 0.21 0.22 -0.55 8.46 8.34 1uffA12 SER 85 HA -0.00 0.21 0.93 -0.75 4.49 4.87 1uffA12 SER 85 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1uffA12 SER 85 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.82 1uffA12 ALA 86 H -0.00 0.23 0.22 -0.55 8.40 8.30 1uffA12 ALA 86 HA -0.00 0.17 0.82 -0.75 4.34 4.58 1uffA12 ALA 86 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1uffA12 THR 87 H -0.00 0.23 0.22 -0.55 8.28 8.18 1uffA12 THR 87 HA -0.00 0.16 0.75 -0.75 4.39 4.55 1uffA12 THR 87 HB -0.00 0.03 0.16 -0.04 4.32 4.46 1uffA12 THR 87 HG23 -0.00 -0.01 -0.29 -0.04 1.22 0.87 1uffA12 SER 88 H -0.00 0.29 0.24 -0.55 8.46 8.44 1uffA12 SER 88 HA -0.00 0.15 0.67 -0.75 4.49 4.55 1uffA12 SER 88 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 1uffA12 SER 88 HB3 -0.00 0.03 -0.24 -0.04 3.93 3.68 1uffA12 GLY 89 H -0.00 0.26 0.21 -0.55 8.43 8.36 1uffA12 GLY 89 HA2 -0.00 0.16 0.84 -0.51 4.01 4.50 1uffA12 GLY 89 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1uffA12 PRO 90 HA -0.00 0.11 0.53 -0.51 4.44 4.57 1uffA12 PRO 90 HB2 -0.00 0.06 0.10 -0.04 2.28 2.40 1uffA12 PRO 90 HB3 -0.00 0.02 0.12 -0.04 2.02 2.13 1uffA12 PRO 90 HG2 -0.00 0.03 0.02 -0.04 2.03 2.05 1uffA12 PRO 90 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1uffA12 PRO 90 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1uffA12 PRO 90 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 1uffA12 SER 91 H -0.00 0.26 0.23 -0.55 8.46 8.41 1uffA12 SER 91 HA -0.00 0.13 0.64 -0.75 4.49 4.51 1uffA12 SER 91 HB2 -0.00 0.01 -0.24 -0.04 3.95 3.69 1uffA12 SER 91 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 1uffA12 SER 92 H -0.00 0.16 0.17 -0.55 8.46 8.25 1uffA12 SER 92 HA -0.00 0.23 0.99 -0.75 4.49 4.96 1uffA12 SER 92 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1uffA12 SER 92 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 1uffA12 GLY 93 H -0.00 0.32 0.06 -0.55 8.43 8.27 1uffA12 GLY 93 HA2 -0.00 0.15 0.35 -0.51 4.01 4.00 1uffA12 GLY 93 HA3 -0.00 0.10 0.16 -0.51 4.01 3.76