============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 16 0.840 1.565 -8.350 6.321 -99.200 -91.000 PHE 17 1.000 -5.279 -9.243 1.875 -99.200 -91.000 TYR 20 0.840 -12.337 -1.926 5.831 -99.200 -91.000 PHE 22 1.000 -4.820 5.648 2.452 -99.200 -91.000 PHE 43 1.000 6.075 -4.253 9.614 -99.200 -91.000 TRP 52 1.040 -0.037 7.792 8.970 -99.200 -91.000 TRP6 52 1.020 -1.407 7.507 7.085 -99.200 -91.000 TRP 53 1.040 2.409 -0.547 9.757 -99.200 -91.000 TRP6 53 1.020 1.854 -2.824 9.619 -99.200 -91.000 TYR 63 0.840 5.365 7.205 6.611 -99.200 -91.000 TYR 68 0.840 -8.495 2.169 6.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhcA19 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 1uhcA19 GLY 1 HA3 -0.01 -0.09 0.12 -0.51 4.01 3.53 1uhcA19 SER 2 H -0.01 -0.11 0.04 -0.55 8.46 7.84 1uhcA19 SER 2 HA -0.01 0.28 0.94 -0.75 4.49 4.95 1uhcA19 SER 2 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 1uhcA19 SER 2 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.85 1uhcA19 SER 3 H -0.02 -0.09 0.15 -0.55 8.46 7.96 1uhcA19 SER 3 HA -0.03 0.26 0.85 -0.75 4.49 4.82 1uhcA19 SER 3 HB2 -0.04 -0.11 0.05 -0.04 3.95 3.80 1uhcA19 SER 3 HB3 -0.06 0.05 -0.08 -0.04 3.93 3.80 1uhcA19 GLY 4 H -0.02 0.01 0.15 -0.55 8.43 8.03 1uhcA19 GLY 4 HA2 -0.01 0.00 0.37 -0.51 4.01 3.86 1uhcA19 GLY 4 HA3 -0.02 0.22 0.78 -0.51 4.01 4.49 1uhcA19 SER 5 H -0.01 0.19 0.18 -0.55 8.46 8.27 1uhcA19 SER 5 HA -0.02 0.22 0.83 -0.75 4.49 4.77 1uhcA19 SER 5 HB2 -0.03 -0.07 -0.10 -0.04 3.95 3.70 1uhcA19 SER 5 HB3 -0.02 -0.01 -0.10 -0.04 3.93 3.76 1uhcA19 SER 6 H -0.01 0.26 0.00 -0.55 8.46 8.17 1uhcA19 SER 6 HA -0.00 0.12 0.80 -0.75 4.49 4.65 1uhcA19 SER 6 HB2 -0.00 -0.03 -0.17 -0.04 3.95 3.71 1uhcA19 SER 6 HB3 -0.00 0.02 0.14 -0.04 3.93 4.06 1uhcA19 GLY 7 H 0.00 0.13 -0.06 -0.55 8.43 7.95 1uhcA19 GLY 7 HA2 0.00 0.07 0.37 -0.51 4.01 3.95 1uhcA19 GLY 7 HA3 0.00 0.09 0.49 -0.51 4.01 4.09 1uhcA19 SER 8 H 0.01 0.30 0.20 -0.55 8.46 8.43 1uhcA19 SER 8 HA 0.01 0.18 0.64 -0.75 4.49 4.57 1uhcA19 SER 8 HB2 0.02 -0.02 0.07 -0.04 3.95 3.99 1uhcA19 SER 8 HB3 0.02 0.11 -0.16 -0.04 3.93 3.85 1uhcA19 GLU 9 H 0.02 0.18 -0.02 -0.55 8.60 8.23 1uhcA19 GLU 9 HA 0.01 0.10 0.56 -0.75 4.29 4.21 1uhcA19 GLU 9 HB2 0.01 -0.01 -0.31 -0.04 2.09 1.74 1uhcA19 GLU 9 HB3 0.01 0.00 0.18 -0.04 1.99 2.14 1uhcA19 GLU 9 HG2 0.01 0.01 0.11 -0.04 2.34 2.42 1uhcA19 GLU 9 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1uhcA19 ALA 10 H 0.02 0.29 0.05 -0.55 8.40 8.21 1uhcA19 ALA 10 HA 0.02 0.09 0.54 -0.75 4.34 4.23 1uhcA19 ALA 10 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 1uhcA19 GLU 11 H 0.01 0.18 0.07 -0.55 8.60 8.32 1uhcA19 GLU 11 HA 0.02 0.14 0.68 -0.75 4.29 4.38 1uhcA19 GLU 11 HB2 0.01 -0.01 0.19 -0.04 2.09 2.25 1uhcA19 GLU 11 HB3 0.01 0.02 0.09 -0.04 1.99 2.08 1uhcA19 GLU 11 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 1uhcA19 GLU 11 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1uhcA19 GLY 12 H 0.03 0.43 0.17 -0.55 8.43 8.51 1uhcA19 GLY 12 HA2 0.03 0.09 0.74 -0.51 4.01 4.36 1uhcA19 GLY 12 HA3 0.04 0.06 0.14 -0.51 4.01 3.74 1uhcA19 ASN 13 H 0.05 0.10 0.10 -0.55 8.53 8.23 1uhcA19 ASN 13 HA 0.04 0.17 0.67 -0.75 4.76 4.89 1uhcA19 ASN 13 HB2 0.05 -0.02 0.17 -0.04 2.88 3.04 1uhcA19 ASN 13 HB3 0.06 0.03 0.04 -0.04 2.79 2.88 1uhcA19 ASN 13 HD21 0.03 -0.06 -0.13 -0.04 7.03 6.83 1uhcA19 ASN 13 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1uhcA19 GLN 14 H 0.10 0.05 0.11 -0.55 8.47 8.19 1uhcA19 GLN 14 HA 0.22 0.05 0.42 -0.75 4.36 4.30 1uhcA19 GLN 14 HB2 0.15 0.00 0.21 -0.04 2.15 2.47 1uhcA19 GLN 14 HB3 0.39 0.02 0.04 -0.04 2.02 2.43 1uhcA19 GLN 14 HG2 0.30 0.02 0.02 -0.04 2.40 2.70 1uhcA19 GLN 14 HG3 0.16 -0.04 0.08 -0.04 2.39 2.55 1uhcA19 GLN 14 HE21 0.14 -0.02 -0.01 -0.04 6.97 7.05 1uhcA19 GLN 14 HE22 0.12 0.02 -0.02 -0.04 7.69 7.76 1uhcA19 VAL 15 H 0.05 0.19 0.18 -0.55 8.24 8.11 1uhcA19 VAL 15 HA 0.19 0.16 0.91 -0.75 4.13 4.64 1uhcA19 VAL 15 HB 0.06 0.02 0.19 -0.04 2.12 2.35 1uhcA19 VAL 15 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 1uhcA19 VAL 15 HG23 0.08 -0.02 -0.39 -0.04 0.95 0.58 1uhcA19 TYR 16 H 0.45 0.23 0.09 -0.55 8.29 8.51 1uhcA19 TYR 16 HA -0.07 0.20 1.05 -0.75 4.56 4.99 1uhcA19 TYR 16 HB2 0.14 0.01 0.11 -0.04 3.06 3.27 1uhcA19 TYR 16 HB3 0.04 -0.02 0.06 -0.04 2.98 3.02 1uhcA19 TYR 16 HD2 0.09 -0.05 -0.25 -0.04 7.15 6.91 1uhcA19 TYR 16 HE2 0.10 -0.03 -0.09 -0.04 6.85 6.79 1uhcA19 PHE 17 H -0.60 0.32 0.17 -0.55 8.34 7.68 1uhcA19 PHE 17 HA 0.12 0.19 0.88 -0.75 4.62 5.05 1uhcA19 PHE 17 HB2 0.04 0.01 -0.70 -0.04 3.15 2.46 1uhcA19 PHE 17 HB3 0.05 -0.04 -0.37 -0.04 3.06 2.66 1uhcA19 PHE 17 HD2 0.00 0.15 -0.34 -0.04 7.28 7.05 1uhcA19 PHE 17 HE2 -0.04 -0.01 -0.18 -0.04 7.38 7.11 1uhcA19 PHE 17 HZ -0.03 0.02 -0.15 -0.04 7.32 7.12 1uhcA19 ALA 18 H 0.23 0.64 0.09 -0.55 8.40 8.82 1uhcA19 ALA 18 HA 0.13 0.37 0.48 -0.75 4.34 4.56 1uhcA19 ALA 18 HB3 0.16 0.02 0.03 -0.04 1.41 1.58 1uhcA19 VAL 19 H 0.10 0.21 -0.04 -0.55 8.24 7.96 1uhcA19 VAL 19 HA 0.02 0.14 0.67 -0.75 4.13 4.20 1uhcA19 VAL 19 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 1uhcA19 VAL 19 HG13 -0.29 0.00 -0.03 -0.04 0.97 0.60 1uhcA19 VAL 19 HG23 -0.01 -0.00 -0.41 -0.04 0.95 0.49 1uhcA19 TYR 20 H 0.01 0.10 0.10 -0.55 8.29 7.96 1uhcA19 TYR 20 HA -0.10 0.18 0.91 -0.75 4.56 4.80 1uhcA19 TYR 20 HB2 -1.04 -0.04 0.03 -0.04 3.06 1.98 1uhcA19 TYR 20 HB3 -0.41 0.07 -0.06 -0.04 2.98 2.54 1uhcA19 TYR 20 HD2 -0.10 -0.02 -0.01 -0.04 7.15 6.98 1uhcA19 TYR 20 HE2 0.00 0.04 -0.02 -0.04 6.85 6.84 1uhcA19 THR 21 H 0.04 0.13 0.07 -0.55 8.28 7.96 1uhcA19 THR 21 HA 0.09 -0.03 0.25 -0.75 4.39 3.94 1uhcA19 THR 21 HB 0.03 0.00 0.18 -0.04 4.32 4.49 1uhcA19 THR 21 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 1uhcA19 PHE 22 H 0.27 0.38 0.36 -0.55 8.34 8.80 1uhcA19 PHE 22 HA 0.13 0.06 0.68 -0.75 4.62 4.74 1uhcA19 PHE 22 HB2 0.30 0.03 0.18 -0.04 3.15 3.63 1uhcA19 PHE 22 HB3 0.17 -0.01 0.22 -0.04 3.06 3.40 1uhcA19 PHE 22 HD2 0.30 0.02 0.09 -0.04 7.28 7.65 1uhcA19 PHE 22 HE2 0.27 -0.01 -0.03 -0.04 7.38 7.56 1uhcA19 PHE 22 HZ 0.49 -0.12 0.05 -0.04 7.32 7.71 1uhcA19 LYS 23 H -1.03 0.20 0.20 -0.55 8.42 7.24 1uhcA19 LYS 23 HA -0.26 0.15 0.86 -0.75 4.32 4.32 1uhcA19 LYS 23 HB2 -0.12 0.03 -0.15 -0.04 1.87 1.59 1uhcA19 LYS 23 HB3 -0.18 -0.03 -0.07 -0.04 1.79 1.47 1uhcA19 LYS 23 HG2 -0.08 0.06 0.05 -0.04 1.46 1.44 1uhcA19 LYS 23 HG3 -0.06 -0.01 -0.06 -0.04 1.46 1.29 1uhcA19 LYS 23 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.49 1uhcA19 LYS 23 HD3 -0.12 -0.02 -0.37 -0.04 1.68 1.13 1uhcA19 LYS 23 HE2 -0.07 0.20 0.05 -0.04 2.99 3.13 1uhcA19 LYS 23 HE3 -0.06 -0.03 0.07 -0.04 2.99 2.92 1uhcA19 ALA 24 H -0.18 0.19 0.03 -0.55 8.40 7.90 1uhcA19 ALA 24 HA -0.15 0.05 0.64 -0.75 4.34 4.13 1uhcA19 ALA 24 HB3 0.02 0.08 -0.18 -0.04 1.41 1.29 1uhcA19 ARG 25 H -0.03 0.13 0.18 -0.55 8.46 8.18 1uhcA19 ARG 25 HA -0.03 0.19 0.66 -0.75 4.34 4.41 1uhcA19 ARG 25 HB2 0.03 -0.04 0.11 -0.04 1.90 1.97 1uhcA19 ARG 25 HB3 0.01 -0.00 0.00 -0.04 1.80 1.77 1uhcA19 ARG 25 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1uhcA19 ARG 25 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 1uhcA19 ARG 25 HD2 -0.07 0.01 -0.42 -0.04 3.22 2.70 1uhcA19 ARG 25 HD3 -0.09 0.06 -0.24 -0.04 3.22 2.90 1uhcA19 ASN 26 H 0.00 -0.01 0.10 -0.55 8.53 8.07 1uhcA19 ASN 26 HA -0.01 0.33 0.98 -0.75 4.76 5.30 1uhcA19 ASN 26 HB2 -0.06 -0.25 0.05 -0.04 2.88 2.58 1uhcA19 ASN 26 HB3 -0.04 0.09 0.15 -0.04 2.79 2.95 1uhcA19 ASN 26 HD21 -0.15 -0.04 0.01 -0.04 7.03 6.80 1uhcA19 ASN 26 HD22 -0.04 0.05 0.00 -0.04 7.74 7.70 1uhcA19 PRO 27 HA -0.01 0.22 0.50 -0.51 4.44 4.64 1uhcA19 PRO 27 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1uhcA19 PRO 27 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1uhcA19 PRO 27 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 1uhcA19 PRO 27 HG3 -0.02 0.07 0.08 -0.04 2.03 2.13 1uhcA19 PRO 27 HD2 -0.03 0.02 0.23 -0.04 3.68 3.86 1uhcA19 PRO 27 HD3 -0.02 0.21 0.25 -0.04 3.65 4.05 1uhcA19 ASN 28 H -0.05 -0.04 -0.28 -0.55 8.53 7.62 1uhcA19 ASN 28 HA -0.08 0.22 0.66 -0.75 4.76 4.82 1uhcA19 ASN 28 HB2 -0.10 -0.03 0.00 -0.04 2.88 2.70 1uhcA19 ASN 28 HB3 -0.07 -0.04 0.07 -0.04 2.79 2.70 1uhcA19 ASN 28 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 1uhcA19 ASN 28 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.67 1uhcA19 GLU 29 H -0.04 0.01 -0.29 -0.55 8.60 7.73 1uhcA19 GLU 29 HA 0.02 0.14 0.75 -0.75 4.29 4.44 1uhcA19 GLU 29 HB2 0.07 -0.12 0.14 -0.04 2.09 2.14 1uhcA19 GLU 29 HB3 0.39 0.15 0.05 -0.04 1.99 2.53 1uhcA19 GLU 29 HG2 -0.59 0.11 -0.01 -0.04 2.34 1.81 1uhcA19 GLU 29 HG3 -0.20 -0.15 -0.00 -0.04 2.34 1.95 1uhcA19 LEU 30 H 0.28 0.35 -0.07 -0.55 8.37 8.38 1uhcA19 LEU 30 HA 0.12 0.20 0.77 -0.75 4.35 4.69 1uhcA19 LEU 30 HB2 0.08 0.09 -0.39 -0.04 1.64 1.38 1uhcA19 LEU 30 HB3 0.17 0.02 -0.16 -0.04 1.64 1.62 1uhcA19 LEU 30 HG 0.17 0.15 -0.44 -0.04 1.64 1.48 1uhcA19 LEU 30 HD13 0.07 -0.07 -0.07 -0.04 0.93 0.82 1uhcA19 LEU 30 HD23 0.14 -0.04 -0.18 -0.04 0.89 0.76 1uhcA19 SER 31 H 0.12 0.19 0.08 -0.55 8.46 8.30 1uhcA19 SER 31 HA 0.20 0.03 0.39 -0.75 4.49 4.36 1uhcA19 SER 31 HB2 0.03 0.07 0.00 -0.04 3.95 4.02 1uhcA19 SER 31 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 1uhcA19 VAL 32 H 0.31 0.29 0.09 -0.55 8.24 8.38 1uhcA19 VAL 32 HA 0.15 0.11 0.65 -0.75 4.13 4.29 1uhcA19 VAL 32 HB 0.18 0.05 0.04 -0.04 2.12 2.35 1uhcA19 VAL 32 HG13 0.20 -0.00 -0.46 -0.04 0.97 0.67 1uhcA19 VAL 32 HG23 0.32 -0.01 -0.03 -0.04 0.95 1.20 1uhcA19 SER 33 H 0.11 0.13 0.09 -0.55 8.46 8.24 1uhcA19 SER 33 HA 0.09 0.16 0.74 -0.75 4.49 4.73 1uhcA19 SER 33 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1uhcA19 SER 33 HB3 0.06 0.00 0.06 -0.04 3.93 4.01 1uhcA19 ALA 34 H 0.04 0.13 0.09 -0.55 8.40 8.11 1uhcA19 ALA 34 HA 0.04 0.07 -0.00 -0.75 4.34 3.69 1uhcA19 ALA 34 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 1uhcA19 ASN 35 H 0.10 0.75 0.03 -0.55 8.53 8.87 1uhcA19 ASN 35 HA 0.06 0.10 0.22 -0.75 4.76 4.39 1uhcA19 ASN 35 HB2 -0.07 0.18 0.16 -0.04 2.88 3.12 1uhcA19 ASN 35 HB3 -0.21 -0.06 0.13 -0.04 2.79 2.60 1uhcA19 ASN 35 HD21 -0.06 0.04 -0.14 -0.04 7.03 6.83 1uhcA19 ASN 35 HD22 -0.06 -0.03 -0.11 -0.04 7.74 7.50 1uhcA19 GLN 36 H 0.12 0.24 -0.60 -0.55 8.47 7.68 1uhcA19 GLN 36 HA 0.06 0.12 0.58 -0.75 4.36 4.37 1uhcA19 GLN 36 HB2 0.07 -0.03 -0.14 -0.04 2.15 2.00 1uhcA19 GLN 36 HB3 0.12 0.21 0.02 -0.04 2.02 2.32 1uhcA19 GLN 36 HG2 0.09 -0.14 0.00 -0.04 2.40 2.32 1uhcA19 GLN 36 HG3 0.12 0.11 -0.34 -0.04 2.39 2.23 1uhcA19 GLN 36 HE21 0.08 -0.00 -0.01 -0.04 6.97 6.99 1uhcA19 GLN 36 HE22 0.06 -0.07 0.01 -0.04 7.69 7.64 1uhcA19 LYS 37 H 0.09 0.16 0.14 -0.55 8.42 8.25 1uhcA19 LYS 37 HA 0.26 0.06 0.37 -0.75 4.32 4.25 1uhcA19 LYS 37 HB2 0.08 -0.04 0.08 -0.04 1.87 1.96 1uhcA19 LYS 37 HB3 0.13 0.01 -0.09 -0.04 1.79 1.80 1uhcA19 LYS 37 HG2 0.19 0.03 -0.17 -0.04 1.46 1.47 1uhcA19 LYS 37 HG3 0.09 0.05 -0.08 -0.04 1.46 1.48 1uhcA19 LYS 37 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1uhcA19 LYS 37 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.62 1uhcA19 LYS 37 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.87 1uhcA19 LYS 37 HE3 0.06 0.02 -0.07 -0.04 2.99 2.96 1uhcA19 LEU 38 H 0.19 0.88 0.42 -0.55 8.37 9.31 1uhcA19 LEU 38 HA 0.11 0.03 0.67 -0.75 4.35 4.41 1uhcA19 LEU 38 HB2 0.14 -0.03 -0.16 -0.04 1.64 1.55 1uhcA19 LEU 38 HB3 0.13 0.03 -0.04 -0.04 1.64 1.72 1uhcA19 LEU 38 HG 0.18 0.09 -0.07 -0.04 1.64 1.80 1uhcA19 LEU 38 HD13 0.18 -0.04 -0.28 -0.04 0.93 0.75 1uhcA19 LEU 38 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.90 1uhcA19 LYS 39 H 0.08 0.13 0.01 -0.55 8.42 8.09 1uhcA19 LYS 39 HA 0.09 0.15 0.69 -0.75 4.32 4.49 1uhcA19 LYS 39 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 1uhcA19 LYS 39 HB3 0.03 -0.03 0.14 -0.04 1.79 1.88 1uhcA19 LYS 39 HG2 0.04 0.07 0.04 -0.04 1.46 1.57 1uhcA19 LYS 39 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1uhcA19 LYS 39 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1uhcA19 LYS 39 HD3 -0.01 -0.09 -0.16 -0.04 1.68 1.38 1uhcA19 LYS 39 HE2 -0.08 -0.19 -1.01 -0.04 2.99 1.67 1uhcA19 LYS 39 HE3 -0.03 0.07 -0.44 -0.04 2.99 2.55 1uhcA19 ILE 40 H 0.05 0.20 0.19 -0.55 8.25 8.13 1uhcA19 ILE 40 HA -0.02 0.21 0.85 -0.75 4.18 4.47 1uhcA19 ILE 40 HB -0.15 -0.05 0.11 -0.04 1.89 1.76 1uhcA19 ILE 40 HG12 0.13 0.02 0.01 -0.04 1.49 1.61 1uhcA19 ILE 40 HG13 0.10 -0.02 -0.08 -0.04 1.21 1.16 1uhcA19 ILE 40 HG23 -0.32 0.01 -0.10 -0.04 0.93 0.48 1uhcA19 ILE 40 HD13 0.19 -0.00 -0.42 -0.04 0.88 0.61 1uhcA19 LEU 41 H -0.13 0.78 0.34 -0.55 8.37 8.81 1uhcA19 LEU 41 HA -0.19 0.11 0.68 -0.75 4.35 4.20 1uhcA19 LEU 41 HB2 -0.12 -0.10 0.03 -0.04 1.64 1.41 1uhcA19 LEU 41 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.44 1uhcA19 LEU 41 HG -0.07 0.01 -0.16 -0.04 1.64 1.38 1uhcA19 LEU 41 HD13 -0.03 0.04 -0.38 -0.04 0.93 0.52 1uhcA19 LEU 41 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.65 1uhcA19 GLU 42 H -0.27 0.10 0.25 -0.55 8.60 8.14 1uhcA19 GLU 42 HA -0.65 0.31 0.97 -0.75 4.29 4.17 1uhcA19 GLU 42 HB2 -0.09 -0.07 0.12 -0.04 2.09 2.00 1uhcA19 GLU 42 HB3 -0.12 -0.08 0.23 -0.04 1.99 1.97 1uhcA19 GLU 42 HG2 -0.15 0.00 -0.14 -0.04 2.34 2.01 1uhcA19 GLU 42 HG3 -0.07 0.06 0.03 -0.04 2.34 2.31 1uhcA19 PHE 43 H -0.32 0.17 0.19 -0.55 8.34 7.82 1uhcA19 PHE 43 HA -2.14 0.17 0.81 -0.75 4.62 2.70 1uhcA19 PHE 43 HB2 -0.39 0.01 0.02 -0.04 3.15 2.74 1uhcA19 PHE 43 HB3 -0.65 0.03 0.14 -0.04 3.06 2.54 1uhcA19 PHE 43 HD2 -2.04 0.01 -0.05 -0.04 7.28 5.16 1uhcA19 PHE 43 HE2 -0.63 -0.02 -0.09 -0.04 7.38 6.60 1uhcA19 PHE 43 HZ -0.37 -0.02 -0.08 -0.04 7.32 6.80 1uhcA19 LYS 44 H 0.01 0.08 0.18 -0.55 8.42 8.12 1uhcA19 LYS 44 HA 0.23 0.14 0.69 -0.75 4.32 4.63 1uhcA19 LYS 44 HB2 0.08 0.07 -0.32 -0.04 1.87 1.66 1uhcA19 LYS 44 HB3 0.13 0.04 -0.13 -0.04 1.79 1.80 1uhcA19 LYS 44 HG2 0.06 -0.01 -0.17 -0.04 1.46 1.30 1uhcA19 LYS 44 HG3 0.03 -0.23 0.04 -0.04 1.46 1.26 1uhcA19 LYS 44 HD2 0.05 0.05 -0.09 -0.04 1.69 1.65 1uhcA19 LYS 44 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1uhcA19 LYS 44 HE2 0.00 -0.14 0.01 -0.04 2.99 2.83 1uhcA19 LYS 44 HE3 0.03 0.10 -0.05 -0.04 2.99 3.03 1uhcA19 ASP 45 H 0.02 0.41 0.18 -0.55 8.40 8.47 1uhcA19 ASP 45 HA -0.32 0.13 0.38 -0.75 4.63 4.07 1uhcA19 ASP 45 HB2 -0.18 0.04 0.18 -0.04 2.71 2.72 1uhcA19 ASP 45 HB3 -0.13 -0.23 0.11 -0.04 2.70 2.41 1uhcA19 VAL 46 H 0.07 0.12 0.15 -0.55 8.24 8.03 1uhcA19 VAL 46 HA 0.08 0.20 0.48 -0.75 4.13 4.14 1uhcA19 VAL 46 HB 0.12 -0.06 0.17 -0.04 2.12 2.30 1uhcA19 VAL 46 HG13 0.04 0.01 -0.14 -0.04 0.97 0.83 1uhcA19 VAL 46 HG23 0.09 0.02 0.02 -0.04 0.95 1.04 1uhcA19 THR 47 H 0.01 -0.00 -0.03 -0.55 8.28 7.70 1uhcA19 THR 47 HA 0.02 0.15 0.39 -0.75 4.39 4.19 1uhcA19 THR 47 HB 0.02 0.08 0.09 -0.04 4.32 4.46 1uhcA19 THR 47 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1uhcA19 GLY 48 H 0.02 0.04 -0.82 -0.55 8.43 7.13 1uhcA19 GLY 48 HA2 0.03 0.14 0.15 -0.51 4.01 3.82 1uhcA19 GLY 48 HA3 0.03 0.21 0.73 -0.51 4.01 4.47 1uhcA19 ASN 49 H 0.03 0.01 -0.29 -0.55 8.53 7.73 1uhcA19 ASN 49 HA 0.03 0.12 0.34 -0.75 4.76 4.49 1uhcA19 ASN 49 HB2 0.03 0.09 0.08 -0.04 2.88 3.03 1uhcA19 ASN 49 HB3 0.05 -0.13 0.12 -0.04 2.79 2.79 1uhcA19 ASN 49 HD21 0.05 -0.00 0.00 -0.04 7.03 7.03 1uhcA19 ASN 49 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.74 1uhcA19 THR 50 H 0.05 0.16 0.18 -0.55 8.28 8.13 1uhcA19 THR 50 HA 0.23 0.26 0.91 -0.75 4.39 5.03 1uhcA19 THR 50 HB 0.28 0.16 0.25 -0.04 4.32 4.96 1uhcA19 THR 50 HG23 0.08 0.04 0.08 -0.04 1.22 1.38 1uhcA19 GLU 51 H 0.04 0.02 -0.72 -0.55 8.60 7.40 1uhcA19 GLU 51 HA -0.23 0.23 0.80 -0.75 4.29 4.34 1uhcA19 GLU 51 HB2 -0.08 -0.08 0.01 -0.04 2.09 1.90 1uhcA19 GLU 51 HB3 -0.41 0.00 -0.06 -0.04 1.99 1.48 1uhcA19 GLU 51 HG2 -0.18 0.09 -0.04 -0.04 2.34 2.17 1uhcA19 GLU 51 HG3 -0.09 -0.03 -0.06 -0.04 2.34 2.11 1uhcA19 TRP 52 H 0.13 0.03 0.03 -0.55 7.97 7.61 1uhcA19 TRP 52 HA -0.06 0.40 0.86 -0.75 4.62 5.06 1uhcA19 TRP 52 HB2 -0.43 -0.14 0.05 -0.04 3.23 2.68 1uhcA19 TRP 52 HB3 -0.31 0.01 -0.12 -0.04 3.23 2.77 1uhcA19 TRP 52 HD1 -0.15 -0.08 -0.06 -0.04 7.22 6.90 1uhcA19 TRP 52 HE1 -0.04 0.01 -0.07 -0.04 10.20 10.06 1uhcA19 TRP 52 HE3 0.04 0.03 -0.71 -0.04 7.59 6.92 1uhcA19 TRP 52 HZ2 0.05 -0.00 -0.05 -0.04 7.44 7.40 1uhcA19 TRP 52 HZ3 -0.13 0.13 -0.09 -0.04 7.13 7.00 1uhcA19 TRP 52 HH2 0.29 0.02 -0.01 -0.04 7.19 7.45 1uhcA19 TRP 53 H 0.45 0.85 0.24 -0.55 7.97 8.96 1uhcA19 TRP 53 HA 0.16 0.08 0.60 -0.75 4.62 4.70 1uhcA19 TRP 53 HB2 0.06 0.02 -0.16 -0.04 3.23 3.11 1uhcA19 TRP 53 HB3 0.08 0.11 -0.13 -0.04 3.23 3.25 1uhcA19 TRP 53 HD1 0.08 0.06 -1.12 -0.04 7.22 6.20 1uhcA19 TRP 53 HE1 0.05 0.22 0.05 -0.04 10.20 10.48 1uhcA19 TRP 53 HE3 0.03 -0.02 -0.12 -0.04 7.59 7.44 1uhcA19 TRP 53 HZ2 -0.20 0.00 0.01 -0.04 7.44 7.21 1uhcA19 TRP 53 HZ3 -0.27 -0.04 -0.10 -0.04 7.13 6.69 1uhcA19 TRP 53 HH2 -0.29 -0.02 -0.05 -0.04 7.19 6.78 1uhcA19 LEU 54 H 0.14 0.12 -0.05 -0.55 8.37 8.03 1uhcA19 LEU 54 HA 0.14 0.19 0.64 -0.75 4.35 4.56 1uhcA19 LEU 54 HB2 0.11 0.05 0.00 -0.04 1.64 1.76 1uhcA19 LEU 54 HB3 -0.05 -0.24 0.17 -0.04 1.64 1.48 1uhcA19 LEU 54 HG -0.09 0.01 -0.13 -0.04 1.64 1.39 1uhcA19 LEU 54 HD13 -0.26 0.02 -0.05 -0.04 0.93 0.59 1uhcA19 LEU 54 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.68 1uhcA19 ALA 55 H 0.06 0.54 0.37 -0.55 8.40 8.83 1uhcA19 ALA 55 HA 0.03 0.36 1.09 -0.75 4.34 5.07 1uhcA19 ALA 55 HB3 0.13 -0.00 -0.10 -0.04 1.41 1.40 1uhcA19 GLU 56 H 0.03 0.43 0.14 -0.55 8.60 8.66 1uhcA19 GLU 56 HA 0.02 0.36 0.80 -0.75 4.29 4.72 1uhcA19 GLU 56 HB2 -0.02 0.00 -0.19 -0.04 2.09 1.84 1uhcA19 GLU 56 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 1uhcA19 GLU 56 HG2 0.01 -0.12 -0.28 -0.04 2.34 1.91 1uhcA19 GLU 56 HG3 -0.01 0.02 -0.30 -0.04 2.34 2.01 1uhcA19 VAL 57 H 0.05 0.53 0.06 -0.55 8.24 8.33 1uhcA19 VAL 57 HA 0.05 0.10 1.05 -0.75 4.13 4.57 1uhcA19 VAL 57 HB 0.08 -0.14 0.01 -0.04 2.12 2.03 1uhcA19 VAL 57 HG13 0.09 0.03 0.03 -0.04 0.97 1.07 1uhcA19 VAL 57 HG23 0.07 0.04 0.05 -0.04 0.95 1.07 1uhcA19 ASN 58 H 0.03 0.16 0.16 -0.55 8.53 8.34 1uhcA19 ASN 58 HA 0.03 0.04 0.32 -0.75 4.76 4.39 1uhcA19 ASN 58 HB2 0.04 -0.00 -0.30 -0.04 2.88 2.57 1uhcA19 ASN 58 HB3 0.03 0.12 0.39 -0.04 2.79 3.30 1uhcA19 ASN 58 HD21 0.03 -0.02 -0.01 -0.04 7.03 7.00 1uhcA19 ASN 58 HD22 0.02 -0.01 0.02 -0.04 7.74 7.74 1uhcA19 GLY 59 H 0.02 0.03 -0.17 -0.55 8.43 7.77 1uhcA19 GLY 59 HA2 0.01 0.00 0.18 -0.51 4.01 3.69 1uhcA19 GLY 59 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1uhcA19 LYS 60 H 0.02 0.08 -0.74 -0.55 8.42 7.23 1uhcA19 LYS 60 HA -0.00 0.13 0.90 -0.75 4.32 4.60 1uhcA19 LYS 60 HB2 0.03 0.08 -0.05 -0.04 1.87 1.88 1uhcA19 LYS 60 HB3 0.02 0.05 -0.04 -0.04 1.79 1.77 1uhcA19 LYS 60 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1uhcA19 LYS 60 HG3 0.01 0.07 -0.17 -0.04 1.46 1.33 1uhcA19 LYS 60 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1uhcA19 LYS 60 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1uhcA19 LYS 60 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1uhcA19 LYS 60 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1uhcA19 LYS 61 H -0.02 0.13 0.09 -0.55 8.42 8.07 1uhcA19 LYS 61 HA -0.01 0.38 0.91 -0.75 4.32 4.84 1uhcA19 LYS 61 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.84 1uhcA19 LYS 61 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.64 1uhcA19 LYS 61 HG2 -0.04 0.09 -0.12 -0.04 1.46 1.35 1uhcA19 LYS 61 HG3 -0.03 -0.07 -0.13 -0.04 1.46 1.19 1uhcA19 LYS 61 HD2 -0.08 -0.02 -0.06 -0.04 1.69 1.48 1uhcA19 LYS 61 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.48 1uhcA19 LYS 61 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 1uhcA19 LYS 61 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 1uhcA19 GLY 62 H -0.05 0.26 0.31 -0.55 8.43 8.40 1uhcA19 GLY 62 HA2 -0.14 0.18 0.42 -0.51 4.01 3.97 1uhcA19 GLY 62 HA3 0.01 0.07 0.17 -0.51 4.01 3.75 1uhcA19 TYR 63 H -0.06 0.48 0.29 -0.55 8.29 8.44 1uhcA19 TYR 63 HA 0.18 0.22 0.54 -0.75 4.56 4.74 1uhcA19 TYR 63 HB2 -0.39 -0.00 0.07 -0.04 3.06 2.70 1uhcA19 TYR 63 HB3 -0.02 -0.02 -0.11 -0.04 2.98 2.79 1uhcA19 TYR 63 HD2 -0.04 0.04 -0.34 -0.04 7.15 6.77 1uhcA19 TYR 63 HE2 -0.00 0.06 -0.10 -0.04 6.85 6.77 1uhcA19 VAL 64 H 0.52 0.85 0.44 -0.55 8.24 9.50 1uhcA19 VAL 64 HA 0.22 0.20 0.97 -0.75 4.13 4.77 1uhcA19 VAL 64 HB 0.05 0.04 -0.09 -0.04 2.12 2.08 1uhcA19 VAL 64 HG13 -0.10 0.01 0.02 -0.04 0.97 0.85 1uhcA19 VAL 64 HG23 0.22 0.03 -0.13 -0.04 0.95 1.03 1uhcA19 PRO 65 HA -1.02 0.21 0.66 -0.51 4.44 3.78 1uhcA19 PRO 65 HB2 -1.00 -0.19 0.09 -0.04 2.28 1.13 1uhcA19 PRO 65 HB3 -1.00 0.08 0.13 -0.04 2.02 1.19 1uhcA19 PRO 65 HG2 -0.49 0.02 0.15 -0.04 2.03 1.66 1uhcA19 PRO 65 HG3 -0.79 0.08 0.13 -0.04 2.03 1.40 1uhcA19 PRO 65 HD2 -0.53 0.17 0.23 -0.04 3.68 3.51 1uhcA19 PRO 65 HD3 -1.21 0.19 0.26 -0.04 3.65 2.85 1uhcA19 SER 66 H -0.69 0.45 0.28 -0.55 8.46 7.96 1uhcA19 SER 66 HA -0.97 0.13 0.44 -0.75 4.49 3.34 1uhcA19 SER 66 HB2 -1.08 -0.00 0.13 -0.04 3.95 2.95 1uhcA19 SER 66 HB3 -1.00 0.08 -0.06 -0.04 3.93 2.91 1uhcA19 ASN 67 H -0.58 -0.07 -0.51 -0.55 8.53 6.82 1uhcA19 ASN 67 HA -0.22 0.25 0.81 -0.75 4.76 4.85 1uhcA19 ASN 67 HB2 -0.41 -0.03 0.04 -0.04 2.88 2.43 1uhcA19 ASN 67 HB3 -0.62 -0.00 -0.03 -0.04 2.79 2.09 1uhcA19 ASN 67 HD21 -0.17 0.01 0.02 -0.04 7.03 6.84 1uhcA19 ASN 67 HD22 -0.08 0.01 0.04 -0.04 7.74 7.66 1uhcA19 TYR 68 H -0.28 0.14 -0.24 -0.55 8.29 7.36 1uhcA19 TYR 68 HA 0.11 0.18 0.85 -0.75 4.56 4.94 1uhcA19 TYR 68 HB2 -0.13 0.11 0.20 -0.04 3.06 3.20 1uhcA19 TYR 68 HB3 0.08 -0.06 0.29 -0.04 2.98 3.24 1uhcA19 TYR 68 HD2 0.08 0.10 -0.29 -0.04 7.15 7.00 1uhcA19 TYR 68 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1uhcA19 ILE 69 H -0.05 0.30 -0.53 -0.55 8.25 7.42 1uhcA19 ILE 69 HA 0.00 0.21 0.80 -0.75 4.18 4.44 1uhcA19 ILE 69 HB -0.22 0.04 -0.14 -0.04 1.89 1.53 1uhcA19 ILE 69 HG12 -0.34 -0.23 -0.40 -0.04 1.49 0.48 1uhcA19 ILE 69 HG13 -0.72 -0.02 -0.12 -0.04 1.21 0.30 1uhcA19 ILE 69 HG23 0.23 -0.02 -0.10 -0.04 0.93 1.00 1uhcA19 ILE 69 HD13 -0.03 -0.02 -0.37 -0.04 0.88 0.41 1uhcA19 ARG 70 H -0.13 0.24 0.16 -0.55 8.46 8.17 1uhcA19 ARG 70 HA -0.21 0.16 0.72 -0.75 4.34 4.26 1uhcA19 ARG 70 HB2 -1.00 0.28 -0.15 -0.04 1.90 0.99 1uhcA19 ARG 70 HB3 -1.55 -0.04 -0.13 -0.04 1.80 0.04 1uhcA19 ARG 70 HG2 -0.12 0.21 0.08 -0.04 1.67 1.80 1uhcA19 ARG 70 HG3 -0.02 -0.05 -0.17 -0.04 1.67 1.39 1uhcA19 ARG 70 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.23 1uhcA19 ARG 70 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20 1uhcA19 LYS 71 H -0.27 0.24 0.11 -0.55 8.42 7.94 1uhcA19 LYS 71 HA -0.72 0.17 0.99 -0.75 4.32 4.01 1uhcA19 LYS 71 HB2 -0.30 -0.01 -0.11 -0.04 1.87 1.40 1uhcA19 LYS 71 HB3 -0.18 0.00 0.04 -0.04 1.79 1.61 1uhcA19 LYS 71 HG2 -0.46 0.09 -0.11 -0.04 1.46 0.94 1uhcA19 LYS 71 HG3 -0.94 -0.04 -0.06 -0.04 1.46 0.38 1uhcA19 LYS 71 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 1uhcA19 LYS 71 HD3 -0.10 -0.02 -0.12 -0.04 1.68 1.40 1uhcA19 LYS 71 HE2 -0.10 0.22 -0.23 -0.04 2.99 2.84 1uhcA19 LYS 71 HE3 -0.09 -0.04 -0.08 -0.04 2.99 2.74 1uhcA19 THR 72 H -0.15 0.37 0.16 -0.55 8.28 8.11 1uhcA19 THR 72 HA 0.29 -0.03 0.42 -0.75 4.39 4.32 1uhcA19 THR 72 HB 0.09 0.02 0.08 -0.04 4.32 4.47 1uhcA19 THR 72 HG23 0.29 -0.02 0.08 -0.04 1.22 1.53 1uhcA19 GLU 73 H 0.08 0.08 0.30 -0.55 8.60 8.50 1uhcA19 GLU 73 HA -0.01 -0.00 0.34 -0.75 4.29 3.87 1uhcA19 GLU 73 HB2 0.03 -0.02 0.18 -0.04 2.09 2.24 1uhcA19 GLU 73 HB3 0.02 0.03 -0.09 -0.04 1.99 1.91 1uhcA19 GLU 73 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 1uhcA19 GLU 73 HG3 0.00 -0.01 0.09 -0.04 2.34 2.37 1uhcA19 SER 74 H -0.00 0.07 0.17 -0.55 8.46 8.16 1uhcA19 SER 74 HA 0.00 0.14 0.83 -0.75 4.49 4.71 1uhcA19 SER 74 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 1uhcA19 SER 74 HB3 0.00 0.16 0.03 -0.04 3.93 4.07 1uhcA19 GLY 75 H 0.00 0.15 0.11 -0.55 8.43 8.14 1uhcA19 GLY 75 HA2 0.00 0.09 0.55 -0.51 4.01 4.14 1uhcA19 GLY 75 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1uhcA19 PRO 76 HA 0.00 -0.01 0.57 -0.51 4.44 4.49 1uhcA19 PRO 76 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1uhcA19 PRO 76 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1uhcA19 PRO 76 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 1uhcA19 PRO 76 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1uhcA19 PRO 76 HD2 -0.00 0.08 0.12 -0.04 3.68 3.83 1uhcA19 PRO 76 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1uhcA19 SER 77 H 0.00 0.07 0.16 -0.55 8.46 8.15 1uhcA19 SER 77 HA 0.00 -0.05 0.31 -0.75 4.49 4.00 1uhcA19 SER 77 HB2 0.00 0.03 -0.46 -0.04 3.95 3.47 1uhcA19 SER 77 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1uhcA19 SER 78 H 0.00 -0.02 0.06 -0.55 8.46 7.96 1uhcA19 SER 78 HA 0.00 -0.13 0.39 -0.75 4.49 4.01 1uhcA19 SER 78 HB2 0.00 0.25 -0.34 -0.04 3.95 3.81 1uhcA19 SER 78 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1uhcA19 GLY 79 H 0.01 -0.01 0.01 -0.55 8.43 7.89 1uhcA19 GLY 79 HA2 0.01 0.02 0.17 -0.51 4.01 3.70 1uhcA19 GLY 79 HA3 0.01 0.11 0.16 -0.51 4.01 3.79