============================================================================= 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 1.321 -8.251 6.527 -99.200 -91.000 PHE 17 1.000 -5.556 -9.198 2.285 -99.200 -91.000 TYR 20 0.840 -12.403 -2.311 5.046 -99.200 -91.000 PHE 22 1.000 -5.431 5.475 2.607 -99.200 -91.000 PHE 43 1.000 6.217 -4.499 9.584 -99.200 -91.000 TRP 52 1.040 0.260 7.707 9.369 -99.200 -91.000 TRP6 52 1.020 -1.400 7.663 7.709 -99.200 -91.000 TRP 53 1.040 2.437 -0.723 9.724 -99.200 -91.000 TRP6 53 1.020 1.495 -2.873 9.699 -99.200 -91.000 TYR 63 0.840 5.560 7.730 6.005 -99.200 -91.000 TYR 68 0.840 -8.585 2.292 5.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhcA12 GLY 1 HA2 -0.00 -0.10 0.22 -0.51 4.01 3.62 1uhcA12 GLY 1 HA3 -0.00 -0.01 0.15 -0.51 4.01 3.63 1uhcA12 SER 2 H -0.00 0.09 0.07 -0.55 8.46 8.07 1uhcA12 SER 2 HA -0.00 0.12 0.55 -0.75 4.49 4.40 1uhcA12 SER 2 HB2 -0.00 -0.07 -0.09 -0.04 3.95 3.75 1uhcA12 SER 2 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.81 1uhcA12 SER 3 H 0.00 0.06 0.16 -0.55 8.46 8.13 1uhcA12 SER 3 HA 0.00 0.12 0.52 -0.75 4.49 4.38 1uhcA12 SER 3 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1uhcA12 SER 3 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1uhcA12 GLY 4 H 0.00 0.27 0.24 -0.55 8.43 8.39 1uhcA12 GLY 4 HA2 0.00 0.07 0.59 -0.51 4.01 4.15 1uhcA12 GLY 4 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 1uhcA12 SER 5 H 0.00 0.11 0.12 -0.55 8.46 8.15 1uhcA12 SER 5 HA 0.00 0.13 0.65 -0.75 4.49 4.52 1uhcA12 SER 5 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 1uhcA12 SER 5 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 1uhcA12 SER 6 H 0.00 0.07 0.16 -0.55 8.46 8.14 1uhcA12 SER 6 HA 0.00 0.12 0.43 -0.75 4.49 4.28 1uhcA12 SER 6 HB2 0.00 0.09 -0.01 -0.04 3.95 3.99 1uhcA12 SER 6 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 1uhcA12 GLY 7 H 0.00 -0.04 0.03 -0.55 8.43 7.88 1uhcA12 GLY 7 HA2 0.00 -0.04 0.25 -0.51 4.01 3.72 1uhcA12 GLY 7 HA3 0.00 0.17 0.57 -0.51 4.01 4.25 1uhcA12 SER 8 H 0.01 0.10 0.15 -0.55 8.46 8.16 1uhcA12 SER 8 HA 0.01 0.03 0.39 -0.75 4.49 4.16 1uhcA12 SER 8 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 1uhcA12 SER 8 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 1uhcA12 GLU 9 H 0.01 0.12 0.07 -0.55 8.60 8.25 1uhcA12 GLU 9 HA 0.01 0.25 0.91 -0.75 4.29 4.70 1uhcA12 GLU 9 HB2 0.01 -0.03 0.16 -0.04 2.09 2.18 1uhcA12 GLU 9 HB3 0.01 -0.01 0.20 -0.04 1.99 2.14 1uhcA12 GLU 9 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 1uhcA12 GLU 9 HG3 0.01 0.09 -0.15 -0.04 2.34 2.24 1uhcA12 ALA 10 H 0.01 0.31 -0.28 -0.55 8.40 7.89 1uhcA12 ALA 10 HA 0.01 0.08 0.61 -0.75 4.34 4.29 1uhcA12 ALA 10 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1uhcA12 GLU 11 H 0.01 0.16 0.12 -0.55 8.60 8.35 1uhcA12 GLU 11 HA 0.02 0.28 0.99 -0.75 4.29 4.82 1uhcA12 GLU 11 HB2 0.01 -0.03 0.02 -0.04 2.09 2.04 1uhcA12 GLU 11 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1uhcA12 GLU 11 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1uhcA12 GLU 11 HG3 0.01 0.12 -0.10 -0.04 2.34 2.33 1uhcA12 GLY 12 H 0.02 0.16 0.08 -0.55 8.43 8.14 1uhcA12 GLY 12 HA2 0.02 -0.09 0.37 -0.51 4.01 3.80 1uhcA12 GLY 12 HA3 0.02 0.18 0.59 -0.51 4.01 4.30 1uhcA12 ASN 13 H 0.03 0.04 0.11 -0.55 8.53 8.15 1uhcA12 ASN 13 HA 0.03 0.07 0.31 -0.75 4.76 4.42 1uhcA12 ASN 13 HB2 0.03 -0.01 0.15 -0.04 2.88 3.01 1uhcA12 ASN 13 HB3 0.05 0.01 0.11 -0.04 2.79 2.92 1uhcA12 ASN 13 HD21 0.02 -0.03 0.05 -0.04 7.03 7.02 1uhcA12 ASN 13 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1uhcA12 GLN 14 H 0.06 0.05 0.11 -0.55 8.47 8.14 1uhcA12 GLN 14 HA 0.15 -0.05 0.39 -0.75 4.36 4.09 1uhcA12 GLN 14 HB2 0.33 -0.01 0.04 -0.04 2.15 2.47 1uhcA12 GLN 14 HB3 0.14 -0.05 0.01 -0.04 2.02 2.08 1uhcA12 GLN 14 HG2 0.08 0.27 -0.27 -0.04 2.40 2.45 1uhcA12 GLN 14 HG3 0.11 -0.03 0.09 -0.04 2.39 2.52 1uhcA12 GLN 14 HE21 0.04 -0.06 -0.17 -0.04 6.97 6.75 1uhcA12 GLN 14 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 1uhcA12 VAL 15 H 0.02 0.09 0.01 -0.55 8.24 7.81 1uhcA12 VAL 15 HA 0.19 0.19 0.88 -0.75 4.13 4.64 1uhcA12 VAL 15 HB 0.06 -0.10 0.05 -0.04 2.12 2.10 1uhcA12 VAL 15 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 1uhcA12 VAL 15 HG23 0.07 0.00 -0.26 -0.04 0.95 0.72 1uhcA12 TYR 16 H 0.42 0.24 0.18 -0.55 8.29 8.57 1uhcA12 TYR 16 HA -0.07 0.19 1.05 -0.75 4.56 4.97 1uhcA12 TYR 16 HB2 0.09 0.00 0.10 -0.04 3.06 3.21 1uhcA12 TYR 16 HB3 0.00 0.00 0.12 -0.04 2.98 3.06 1uhcA12 TYR 16 HD2 0.09 -0.02 -0.24 -0.04 7.15 6.94 1uhcA12 TYR 16 HE2 0.12 -0.02 -0.11 -0.04 6.85 6.81 1uhcA12 PHE 17 H -0.56 0.35 0.24 -0.55 8.34 7.81 1uhcA12 PHE 17 HA 0.10 0.16 1.01 -0.75 4.62 5.14 1uhcA12 PHE 17 HB2 0.03 0.08 -0.25 -0.04 3.15 2.97 1uhcA12 PHE 17 HB3 0.04 -0.04 -0.32 -0.04 3.06 2.70 1uhcA12 PHE 17 HD2 -0.01 0.12 -0.41 -0.04 7.28 6.94 1uhcA12 PHE 17 HE2 -0.06 -0.02 -0.24 -0.04 7.38 7.02 1uhcA12 PHE 17 HZ -0.04 0.02 -0.13 -0.04 7.32 7.12 1uhcA12 ALA 18 H 0.23 0.38 0.13 -0.55 8.40 8.59 1uhcA12 ALA 18 HA 0.11 0.38 0.60 -0.75 4.34 4.67 1uhcA12 ALA 18 HB3 0.18 0.03 0.05 -0.04 1.41 1.62 1uhcA12 VAL 19 H 0.01 0.26 0.01 -0.55 8.24 7.96 1uhcA12 VAL 19 HA -0.10 0.10 0.43 -0.75 4.13 3.80 1uhcA12 VAL 19 HB -0.75 -0.04 0.06 -0.04 2.12 1.35 1uhcA12 VAL 19 HG13 -0.66 -0.00 -0.02 -0.04 0.97 0.24 1uhcA12 VAL 19 HG23 -0.15 -0.02 -0.27 -0.04 0.95 0.48 1uhcA12 TYR 20 H 0.15 0.16 0.04 -0.55 8.29 8.09 1uhcA12 TYR 20 HA 0.11 0.18 0.83 -0.75 4.56 4.92 1uhcA12 TYR 20 HB2 0.20 0.01 -0.12 -0.04 3.06 3.11 1uhcA12 TYR 20 HB3 0.10 0.03 0.01 -0.04 2.98 3.08 1uhcA12 TYR 20 HD2 -0.22 -0.00 -0.04 -0.04 7.15 6.84 1uhcA12 TYR 20 HE2 -0.15 0.05 -0.03 -0.04 6.85 6.68 1uhcA12 THR 21 H 0.23 0.13 0.08 -0.55 8.28 8.18 1uhcA12 THR 21 HA 0.19 0.02 0.29 -0.75 4.39 4.14 1uhcA12 THR 21 HB 0.13 -0.01 0.21 -0.04 4.32 4.61 1uhcA12 THR 21 HG23 0.08 0.07 -0.06 -0.04 1.22 1.27 1uhcA12 PHE 22 H 0.32 0.31 0.33 -0.55 8.34 8.74 1uhcA12 PHE 22 HA 0.04 0.09 0.63 -0.75 4.62 4.63 1uhcA12 PHE 22 HB2 0.02 0.04 0.15 -0.04 3.15 3.32 1uhcA12 PHE 22 HB3 0.05 -0.04 0.18 -0.04 3.06 3.21 1uhcA12 PHE 22 HD2 -0.27 0.01 0.04 -0.04 7.28 7.01 1uhcA12 PHE 22 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.26 1uhcA12 PHE 22 HZ 0.20 -0.10 0.05 -0.04 7.32 7.43 1uhcA12 LYS 23 H -1.58 0.23 0.17 -0.55 8.42 6.69 1uhcA12 LYS 23 HA -0.33 0.08 0.79 -0.75 4.32 4.11 1uhcA12 LYS 23 HB2 -0.19 0.02 -0.22 -0.04 1.87 1.44 1uhcA12 LYS 23 HB3 -0.28 0.01 -0.06 -0.04 1.79 1.42 1uhcA12 LYS 23 HG2 -0.12 0.04 -0.03 -0.04 1.46 1.31 1uhcA12 LYS 23 HG3 -0.14 -0.07 0.12 -0.04 1.46 1.33 1uhcA12 LYS 23 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1uhcA12 LYS 23 HD3 -0.06 0.04 -0.13 -0.04 1.68 1.49 1uhcA12 LYS 23 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.84 1uhcA12 LYS 23 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1uhcA12 ALA 24 H -0.22 0.12 0.04 -0.55 8.40 7.79 1uhcA12 ALA 24 HA -0.14 0.03 0.42 -0.75 4.34 3.89 1uhcA12 ALA 24 HB3 -0.02 0.04 -0.22 -0.04 1.41 1.18 1uhcA12 ARG 25 H -0.02 -0.03 0.23 -0.55 8.46 8.09 1uhcA12 ARG 25 HA -0.05 0.26 0.95 -0.75 4.34 4.75 1uhcA12 ARG 25 HB2 0.03 -0.06 0.10 -0.04 1.90 1.94 1uhcA12 ARG 25 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 1uhcA12 ARG 25 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1uhcA12 ARG 25 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.58 1uhcA12 ARG 25 HD2 -0.20 0.02 -0.57 -0.04 3.22 2.44 1uhcA12 ARG 25 HD3 -0.12 -0.10 -0.07 -0.04 3.22 2.89 1uhcA12 ASN 26 H -0.03 -0.08 0.23 -0.55 8.53 8.10 1uhcA12 ASN 26 HA -0.04 0.36 1.01 -0.75 4.76 5.33 1uhcA12 ASN 26 HB2 -0.10 -0.29 0.09 -0.04 2.88 2.53 1uhcA12 ASN 26 HB3 -0.07 0.12 0.16 -0.04 2.79 2.95 1uhcA12 ASN 26 HD21 -0.32 -0.04 0.02 -0.04 7.03 6.65 1uhcA12 ASN 26 HD22 -0.26 0.06 0.00 -0.04 7.74 7.50 1uhcA12 PRO 27 HA -0.03 0.20 0.49 -0.51 4.44 4.58 1uhcA12 PRO 27 HB2 -0.03 0.04 0.09 -0.04 2.28 2.34 1uhcA12 PRO 27 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1uhcA12 PRO 27 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1uhcA12 PRO 27 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 1uhcA12 PRO 27 HD2 -0.05 0.04 0.21 -0.04 3.68 3.85 1uhcA12 PRO 27 HD3 -0.03 0.21 0.25 -0.04 3.65 4.03 1uhcA12 ASN 28 H -0.06 -0.13 -0.50 -0.55 8.53 7.30 1uhcA12 ASN 28 HA -0.08 0.29 0.87 -0.75 4.76 5.09 1uhcA12 ASN 28 HB2 -0.05 -0.04 0.04 -0.04 2.88 2.78 1uhcA12 ASN 28 HB3 0.07 -0.06 0.03 -0.04 2.79 2.78 1uhcA12 ASN 28 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 1uhcA12 ASN 28 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 1uhcA12 GLU 29 H -0.05 -0.01 -0.12 -0.55 8.60 7.86 1uhcA12 GLU 29 HA 0.05 0.08 0.73 -0.75 4.29 4.40 1uhcA12 GLU 29 HB2 0.03 -0.24 0.21 -0.04 2.09 2.05 1uhcA12 GLU 29 HB3 0.28 0.15 0.07 -0.04 1.99 2.45 1uhcA12 GLU 29 HG2 -0.43 0.23 0.07 -0.04 2.34 2.16 1uhcA12 GLU 29 HG3 -0.26 -0.18 0.07 -0.04 2.34 1.93 1uhcA12 LEU 30 H 0.17 0.17 -0.16 -0.55 8.37 8.01 1uhcA12 LEU 30 HA 0.06 0.21 0.81 -0.75 4.35 4.67 1uhcA12 LEU 30 HB2 0.03 0.12 -0.34 -0.04 1.64 1.41 1uhcA12 LEU 30 HB3 0.08 -0.01 -0.08 -0.04 1.64 1.59 1uhcA12 LEU 30 HG 0.09 0.16 -0.28 -0.04 1.64 1.56 1uhcA12 LEU 30 HD13 0.03 0.05 -0.14 -0.04 0.93 0.83 1uhcA12 LEU 30 HD23 0.08 0.00 -0.23 -0.04 0.89 0.71 1uhcA12 SER 31 H 0.06 0.17 0.09 -0.55 8.46 8.23 1uhcA12 SER 31 HA 0.12 0.06 0.46 -0.75 4.49 4.37 1uhcA12 SER 31 HB2 -0.02 0.16 0.03 -0.04 3.95 4.09 1uhcA12 SER 31 HB3 -0.04 -0.15 0.11 -0.04 3.93 3.81 1uhcA12 VAL 32 H 0.26 0.24 0.06 -0.55 8.24 8.25 1uhcA12 VAL 32 HA 0.12 0.13 0.83 -0.75 4.13 4.46 1uhcA12 VAL 32 HB 0.16 0.07 -0.04 -0.04 2.12 2.27 1uhcA12 VAL 32 HG13 0.13 0.07 -0.29 -0.04 0.97 0.84 1uhcA12 VAL 32 HG23 0.28 -0.01 -0.02 -0.04 0.95 1.17 1uhcA12 SER 33 H 0.10 0.11 0.10 -0.55 8.46 8.22 1uhcA12 SER 33 HA 0.10 0.16 0.66 -0.75 4.49 4.66 1uhcA12 SER 33 HB2 0.07 0.04 -0.01 -0.04 3.95 4.01 1uhcA12 SER 33 HB3 0.06 -0.00 0.13 -0.04 3.93 4.08 1uhcA12 ALA 34 H 0.09 0.12 0.12 -0.55 8.40 8.18 1uhcA12 ALA 34 HA 0.13 0.13 0.12 -0.75 4.34 3.96 1uhcA12 ALA 34 HB3 0.09 -0.01 0.04 -0.04 1.41 1.50 1uhcA12 ASN 35 H 0.09 0.60 0.05 -0.55 8.53 8.72 1uhcA12 ASN 35 HA -0.05 0.10 0.27 -0.75 4.76 4.32 1uhcA12 ASN 35 HB2 -0.02 0.08 -0.42 -0.04 2.88 2.47 1uhcA12 ASN 35 HB3 -0.09 -0.03 0.15 -0.04 2.79 2.79 1uhcA12 ASN 35 HD21 -0.03 -0.08 -0.17 -0.04 7.03 6.71 1uhcA12 ASN 35 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.60 1uhcA12 GLN 36 H 0.11 0.13 -0.70 -0.55 8.47 7.47 1uhcA12 GLN 36 HA 0.06 0.14 0.49 -0.75 4.36 4.29 1uhcA12 GLN 36 HB2 0.08 -0.07 -0.15 -0.04 2.15 1.97 1uhcA12 GLN 36 HB3 0.12 0.20 -0.04 -0.04 2.02 2.25 1uhcA12 GLN 36 HG2 0.09 -0.14 0.01 -0.04 2.40 2.31 1uhcA12 GLN 36 HG3 0.10 0.21 -0.24 -0.04 2.39 2.42 1uhcA12 GLN 36 HE21 0.06 0.11 0.10 -0.04 6.97 7.20 1uhcA12 GLN 36 HE22 0.05 -0.02 0.06 -0.04 7.69 7.74 1uhcA12 LYS 37 H 0.08 0.12 0.15 -0.55 8.42 8.22 1uhcA12 LYS 37 HA 0.19 0.26 0.89 -0.75 4.32 4.90 1uhcA12 LYS 37 HB2 0.07 -0.06 0.11 -0.04 1.87 1.95 1uhcA12 LYS 37 HB3 0.10 0.04 -0.04 -0.04 1.79 1.85 1uhcA12 LYS 37 HG2 0.15 0.06 -0.17 -0.04 1.46 1.47 1uhcA12 LYS 37 HG3 0.08 0.02 -0.20 -0.04 1.46 1.32 1uhcA12 LYS 37 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1uhcA12 LYS 37 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1uhcA12 LYS 37 HE2 0.09 0.03 -0.07 -0.04 2.99 2.99 1uhcA12 LYS 37 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 1uhcA12 LEU 38 H 0.16 0.72 0.30 -0.55 8.37 9.00 1uhcA12 LEU 38 HA 0.08 0.16 0.78 -0.75 4.35 4.61 1uhcA12 LEU 38 HB2 0.10 -0.04 -0.23 -0.04 1.64 1.42 1uhcA12 LEU 38 HB3 0.10 0.01 -0.17 -0.04 1.64 1.54 1uhcA12 LEU 38 HG 0.13 0.00 -0.21 -0.04 1.64 1.51 1uhcA12 LEU 38 HD13 0.15 0.05 -0.45 -0.04 0.93 0.64 1uhcA12 LEU 38 HD23 0.17 -0.00 -0.26 -0.04 0.89 0.76 1uhcA12 LYS 39 H 0.04 0.37 0.13 -0.55 8.42 8.42 1uhcA12 LYS 39 HA 0.04 0.15 0.73 -0.75 4.32 4.48 1uhcA12 LYS 39 HB2 0.03 0.06 0.15 -0.04 1.87 2.06 1uhcA12 LYS 39 HB3 -0.00 -0.07 0.18 -0.04 1.79 1.86 1uhcA12 LYS 39 HG2 0.01 0.07 0.05 -0.04 1.46 1.56 1uhcA12 LYS 39 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1uhcA12 LYS 39 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 1uhcA12 LYS 39 HD3 -0.02 -0.08 -0.10 -0.04 1.68 1.43 1uhcA12 LYS 39 HE2 -0.09 -0.11 -0.50 -0.04 2.99 2.25 1uhcA12 LYS 39 HE3 -0.07 0.02 -0.37 -0.04 2.99 2.53 1uhcA12 ILE 40 H -0.05 0.21 0.15 -0.55 8.25 8.02 1uhcA12 ILE 40 HA -0.15 0.04 0.38 -0.75 4.18 3.70 1uhcA12 ILE 40 HB -0.43 0.02 0.06 -0.04 1.89 1.50 1uhcA12 ILE 40 HG12 -0.14 0.04 0.03 -0.04 1.49 1.38 1uhcA12 ILE 40 HG13 -0.35 -0.02 -0.10 -0.04 1.21 0.70 1uhcA12 ILE 40 HG23 -1.16 -0.01 -0.29 -0.04 0.93 -0.57 1uhcA12 ILE 40 HD13 0.08 -0.01 -0.37 -0.04 0.88 0.53 1uhcA12 LEU 41 H -0.16 1.00 0.47 -0.55 8.37 9.14 1uhcA12 LEU 41 HA -0.16 0.11 0.63 -0.75 4.35 4.17 1uhcA12 LEU 41 HB2 -0.08 -0.11 0.20 -0.04 1.64 1.61 1uhcA12 LEU 41 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.49 1uhcA12 LEU 41 HG -0.06 0.17 0.00 -0.04 1.64 1.72 1uhcA12 LEU 41 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.66 1uhcA12 LEU 41 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.64 1uhcA12 GLU 42 H -0.20 0.18 0.27 -0.55 8.60 8.30 1uhcA12 GLU 42 HA -0.35 0.26 0.90 -0.75 4.29 4.36 1uhcA12 GLU 42 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1uhcA12 GLU 42 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1uhcA12 GLU 42 HG2 -0.09 0.19 0.05 -0.04 2.34 2.45 1uhcA12 GLU 42 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.09 1uhcA12 PHE 43 H -0.18 0.24 0.07 -0.55 8.34 7.90 1uhcA12 PHE 43 HA -1.14 0.13 0.59 -0.75 4.62 3.45 1uhcA12 PHE 43 HB2 -0.28 0.02 0.07 -0.04 3.15 2.91 1uhcA12 PHE 43 HB3 -0.50 0.05 0.15 -0.04 3.06 2.71 1uhcA12 PHE 43 HD2 -1.65 0.01 -0.04 -0.04 7.28 5.55 1uhcA12 PHE 43 HE2 -0.71 0.02 -0.08 -0.04 7.38 6.56 1uhcA12 PHE 43 HZ -0.37 0.02 -0.08 -0.04 7.32 6.85 1uhcA12 LYS 44 H 0.07 0.22 -0.59 -0.55 8.42 7.57 1uhcA12 LYS 44 HA 0.23 -0.13 0.45 -0.75 4.32 4.12 1uhcA12 LYS 44 HB2 0.10 -0.14 0.13 -0.04 1.87 1.92 1uhcA12 LYS 44 HB3 0.14 0.25 -0.06 -0.04 1.79 2.07 1uhcA12 LYS 44 HG2 0.07 0.06 -0.16 -0.04 1.46 1.39 1uhcA12 LYS 44 HG3 0.07 -0.08 -0.07 -0.04 1.46 1.33 1uhcA12 LYS 44 HD2 0.06 0.01 -0.10 -0.04 1.69 1.62 1uhcA12 LYS 44 HD3 0.05 0.04 -0.09 -0.04 1.68 1.64 1uhcA12 LYS 44 HE2 0.07 -0.09 -0.26 -0.04 2.99 2.67 1uhcA12 LYS 44 HE3 0.06 0.10 -0.45 -0.04 2.99 2.66 1uhcA12 ASP 45 H 0.08 -0.19 0.21 -0.55 8.40 7.96 1uhcA12 ASP 45 HA 0.12 0.31 0.86 -0.75 4.63 5.17 1uhcA12 ASP 45 HB2 -0.65 -0.05 0.15 -0.04 2.71 2.12 1uhcA12 ASP 45 HB3 -0.84 0.17 0.06 -0.04 2.70 2.05 1uhcA12 VAL 46 H 0.06 0.19 0.14 -0.55 8.24 8.08 1uhcA12 VAL 46 HA 0.05 0.14 0.34 -0.75 4.13 3.90 1uhcA12 VAL 46 HB 0.04 0.09 0.02 -0.04 2.12 2.22 1uhcA12 VAL 46 HG13 0.11 0.02 0.06 -0.04 0.97 1.12 1uhcA12 VAL 46 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 1uhcA12 THR 47 H -0.06 -0.01 -0.21 -0.55 8.28 7.45 1uhcA12 THR 47 HA 0.00 0.11 0.32 -0.75 4.39 4.07 1uhcA12 THR 47 HB 0.02 0.09 -0.04 -0.04 4.32 4.34 1uhcA12 THR 47 HG23 -0.05 0.01 0.01 -0.04 1.22 1.14 1uhcA12 GLY 48 H 0.02 0.14 -0.53 -0.55 8.43 7.51 1uhcA12 GLY 48 HA2 0.05 -0.05 0.33 -0.51 4.01 3.83 1uhcA12 GLY 48 HA3 0.04 0.18 0.48 -0.51 4.01 4.20 1uhcA12 ASN 49 H 0.08 -0.18 0.15 -0.55 8.53 8.02 1uhcA12 ASN 49 HA 0.05 0.38 0.90 -0.75 4.76 5.33 1uhcA12 ASN 49 HB2 0.06 0.12 -0.16 -0.04 2.88 2.86 1uhcA12 ASN 49 HB3 0.10 -0.20 -0.01 -0.04 2.79 2.65 1uhcA12 ASN 49 HD21 0.07 -0.07 -0.03 -0.04 7.03 6.95 1uhcA12 ASN 49 HD22 -0.02 0.06 -0.01 -0.04 7.74 7.73 1uhcA12 THR 50 H 0.11 -0.03 0.13 -0.55 8.28 7.94 1uhcA12 THR 50 HA 0.27 0.20 0.47 -0.75 4.39 4.58 1uhcA12 THR 50 HB 0.22 0.12 0.20 -0.04 4.32 4.81 1uhcA12 THR 50 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.11 1uhcA12 GLU 51 H 0.08 -0.32 -0.59 -0.55 8.60 7.23 1uhcA12 GLU 51 HA -0.23 0.28 0.97 -0.75 4.29 4.56 1uhcA12 GLU 51 HB2 -0.12 -0.12 -0.03 -0.04 2.09 1.78 1uhcA12 GLU 51 HB3 -0.49 -0.06 -0.02 -0.04 1.99 1.37 1uhcA12 GLU 51 HG2 -0.15 0.07 -0.01 -0.04 2.34 2.21 1uhcA12 GLU 51 HG3 -0.06 0.26 -0.01 -0.04 2.34 2.48 1uhcA12 TRP 52 H 0.18 -0.17 -0.04 -0.55 7.97 7.38 1uhcA12 TRP 52 HA -0.03 0.45 0.87 -0.75 4.62 5.16 1uhcA12 TRP 52 HB2 -0.26 -0.19 0.07 -0.04 3.23 2.81 1uhcA12 TRP 52 HB3 -0.08 0.03 -0.12 -0.04 3.23 3.01 1uhcA12 TRP 52 HD1 -0.12 -0.10 -0.08 -0.04 7.22 6.89 1uhcA12 TRP 52 HE1 -0.04 0.04 -0.08 -0.04 10.20 10.08 1uhcA12 TRP 52 HE3 0.03 0.05 -0.93 -0.04 7.59 6.69 1uhcA12 TRP 52 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 1uhcA12 TRP 52 HZ3 -0.04 0.05 -0.06 -0.04 7.13 7.05 1uhcA12 TRP 52 HH2 0.09 0.01 -0.01 -0.04 7.19 7.23 1uhcA12 TRP 53 H 0.25 0.51 0.03 -0.55 7.97 8.21 1uhcA12 TRP 53 HA 0.07 0.17 0.65 -0.75 4.62 4.76 1uhcA12 TRP 53 HB2 -0.00 0.02 -0.10 -0.04 3.23 3.11 1uhcA12 TRP 53 HB3 -0.08 0.02 -0.16 -0.04 3.23 2.97 1uhcA12 TRP 53 HD1 0.07 -0.15 -0.87 -0.04 7.22 6.23 1uhcA12 TRP 53 HE1 0.09 0.20 -0.12 -0.04 10.20 10.33 1uhcA12 TRP 53 HE3 -0.09 -0.02 -0.15 -0.04 7.59 7.29 1uhcA12 TRP 53 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 1uhcA12 TRP 53 HZ3 -0.16 -0.02 -0.11 -0.04 7.13 6.80 1uhcA12 TRP 53 HH2 -0.00 -0.00 -0.06 -0.04 7.19 7.09 1uhcA12 LEU 54 H 0.15 0.48 0.26 -0.55 8.37 8.71 1uhcA12 LEU 54 HA 0.16 0.16 0.57 -0.75 4.35 4.49 1uhcA12 LEU 54 HB2 0.20 0.03 0.08 -0.04 1.64 1.90 1uhcA12 LEU 54 HB3 0.00 -0.20 0.29 -0.04 1.64 1.69 1uhcA12 LEU 54 HG -0.06 0.02 -0.14 -0.04 1.64 1.42 1uhcA12 LEU 54 HD13 -0.27 0.02 -0.16 -0.04 0.93 0.48 1uhcA12 LEU 54 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 1uhcA12 ALA 55 H 0.10 0.53 0.41 -0.55 8.40 8.90 1uhcA12 ALA 55 HA 0.01 0.39 0.91 -0.75 4.34 4.90 1uhcA12 ALA 55 HB3 0.10 0.00 -0.15 -0.04 1.41 1.31 1uhcA12 GLU 56 H 0.01 0.46 0.24 -0.55 8.60 8.76 1uhcA12 GLU 56 HA 0.01 0.39 1.10 -0.75 4.29 5.03 1uhcA12 GLU 56 HB2 -0.02 -0.04 -0.15 -0.04 2.09 1.84 1uhcA12 GLU 56 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 1uhcA12 GLU 56 HG2 -0.00 -0.04 -0.37 -0.04 2.34 1.89 1uhcA12 GLU 56 HG3 -0.02 -0.04 -0.82 -0.04 2.34 1.43 1uhcA12 VAL 57 H 0.03 0.41 0.08 -0.55 8.24 8.21 1uhcA12 VAL 57 HA 0.04 0.23 0.93 -0.75 4.13 4.58 1uhcA12 VAL 57 HB 0.04 0.00 0.20 -0.04 2.12 2.33 1uhcA12 VAL 57 HG13 0.04 0.02 0.05 -0.04 0.97 1.04 1uhcA12 VAL 57 HG23 0.07 0.04 -0.10 -0.04 0.95 0.92 1uhcA12 ASN 58 H 0.03 0.18 0.12 -0.55 8.53 8.31 1uhcA12 ASN 58 HA 0.02 0.12 0.51 -0.75 4.76 4.65 1uhcA12 ASN 58 HB2 0.02 -0.01 0.21 -0.04 2.88 3.05 1uhcA12 ASN 58 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 1uhcA12 ASN 58 HD21 0.03 -0.04 0.05 -0.04 7.03 7.02 1uhcA12 ASN 58 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1uhcA12 GLY 59 H 0.01 0.48 0.22 -0.55 8.43 8.59 1uhcA12 GLY 59 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 1uhcA12 GLY 59 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 1uhcA12 LYS 60 H 0.00 -0.03 -0.94 -0.55 8.42 6.90 1uhcA12 LYS 60 HA -0.02 0.14 0.84 -0.75 4.32 4.53 1uhcA12 LYS 60 HB2 0.00 -0.05 -0.04 -0.04 1.87 1.74 1uhcA12 LYS 60 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.68 1uhcA12 LYS 60 HG2 -0.01 0.09 0.11 -0.04 1.46 1.60 1uhcA12 LYS 60 HG3 -0.00 0.11 -0.11 -0.04 1.46 1.42 1uhcA12 LYS 60 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1uhcA12 LYS 60 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1uhcA12 LYS 60 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 1uhcA12 LYS 60 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1uhcA12 LYS 61 H -0.04 0.18 0.11 -0.55 8.42 8.11 1uhcA12 LYS 61 HA -0.03 0.29 0.91 -0.75 4.32 4.73 1uhcA12 LYS 61 HB2 -0.09 -0.00 0.02 -0.04 1.87 1.76 1uhcA12 LYS 61 HB3 -0.10 -0.03 -0.05 -0.04 1.79 1.57 1uhcA12 LYS 61 HG2 -0.04 0.03 -0.21 -0.04 1.46 1.20 1uhcA12 LYS 61 HG3 -0.04 -0.06 -0.24 -0.04 1.46 1.08 1uhcA12 LYS 61 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.51 1uhcA12 LYS 61 HD3 -0.05 0.01 -0.09 -0.04 1.68 1.51 1uhcA12 LYS 61 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.86 1uhcA12 LYS 61 HE3 -0.03 0.01 -0.11 -0.04 2.99 2.82 1uhcA12 GLY 62 H -0.05 0.47 0.27 -0.55 8.43 8.58 1uhcA12 GLY 62 HA2 -0.16 0.31 0.56 -0.51 4.01 4.22 1uhcA12 GLY 62 HA3 -0.01 -0.05 0.17 -0.51 4.01 3.61 1uhcA12 TYR 63 H -0.06 0.70 0.26 -0.55 8.29 8.64 1uhcA12 TYR 63 HA 0.17 0.12 0.46 -0.75 4.56 4.56 1uhcA12 TYR 63 HB2 -0.26 -0.04 -0.01 -0.04 3.06 2.71 1uhcA12 TYR 63 HB3 -0.13 -0.02 -0.08 -0.04 2.98 2.71 1uhcA12 TYR 63 HD2 -0.03 0.03 -0.20 -0.04 7.15 6.91 1uhcA12 TYR 63 HE2 -0.00 0.05 -0.00 -0.04 6.85 6.86 1uhcA12 VAL 64 H 0.37 0.64 0.34 -0.55 8.24 9.04 1uhcA12 VAL 64 HA 0.25 0.16 0.87 -0.75 4.13 4.66 1uhcA12 VAL 64 HB -0.01 0.06 -0.04 -0.04 2.12 2.09 1uhcA12 VAL 64 HG13 -0.13 0.02 0.02 -0.04 0.97 0.84 1uhcA12 VAL 64 HG23 0.16 0.07 0.05 -0.04 0.95 1.18 1uhcA12 PRO 65 HA -0.94 0.19 0.65 -0.51 4.44 3.82 1uhcA12 PRO 65 HB2 -0.29 -0.17 0.08 -0.04 2.28 1.86 1uhcA12 PRO 65 HB3 -0.71 0.09 0.13 -0.04 2.02 1.48 1uhcA12 PRO 65 HG2 -1.05 0.01 0.13 -0.04 2.03 1.09 1uhcA12 PRO 65 HG3 -1.23 0.09 0.11 -0.04 2.03 0.96 1uhcA12 PRO 65 HD2 -0.81 0.14 0.22 -0.04 3.68 3.19 1uhcA12 PRO 65 HD3 -1.03 0.18 0.25 -0.04 3.65 3.00 1uhcA12 SER 66 H -0.65 0.42 0.32 -0.55 8.46 8.00 1uhcA12 SER 66 HA -0.96 0.12 0.49 -0.75 4.49 3.39 1uhcA12 SER 66 HB2 -1.44 0.01 0.12 -0.04 3.95 2.59 1uhcA12 SER 66 HB3 -1.26 0.02 -0.02 -0.04 3.93 2.63 1uhcA12 ASN 67 H -0.28 -0.03 -0.32 -0.55 8.53 7.35 1uhcA12 ASN 67 HA -0.20 0.23 0.70 -0.75 4.76 4.73 1uhcA12 ASN 67 HB2 -0.11 -0.07 0.09 -0.04 2.88 2.75 1uhcA12 ASN 67 HB3 -0.05 0.03 -0.07 -0.04 2.79 2.66 1uhcA12 ASN 67 HD21 -0.11 -0.04 0.02 -0.04 7.03 6.85 1uhcA12 ASN 67 HD22 -0.10 0.02 0.01 -0.04 7.74 7.64 1uhcA12 TYR 68 H 0.03 0.15 -0.34 -0.55 8.29 7.57 1uhcA12 TYR 68 HA 0.00 0.18 0.80 -0.75 4.56 4.79 1uhcA12 TYR 68 HB2 -0.26 0.10 0.13 -0.04 3.06 2.99 1uhcA12 TYR 68 HB3 -0.04 -0.03 0.26 -0.04 2.98 3.13 1uhcA12 TYR 68 HD2 0.03 -0.06 -0.05 -0.04 7.15 7.03 1uhcA12 TYR 68 HE2 0.08 0.02 -0.08 -0.04 6.85 6.84 1uhcA12 ILE 69 H -0.14 0.27 -0.62 -0.55 8.25 7.21 1uhcA12 ILE 69 HA -0.01 0.21 0.86 -0.75 4.18 4.49 1uhcA12 ILE 69 HB -0.15 0.06 -0.08 -0.04 1.89 1.67 1uhcA12 ILE 69 HG12 -0.35 -0.21 -0.26 -0.04 1.49 0.63 1uhcA12 ILE 69 HG13 -0.55 -0.06 -0.09 -0.04 1.21 0.47 1uhcA12 ILE 69 HG23 0.34 -0.01 -0.10 -0.04 0.93 1.12 1uhcA12 ILE 69 HD13 -0.02 -0.04 -0.35 -0.04 0.88 0.43 1uhcA12 ARG 70 H -0.18 0.30 0.24 -0.55 8.46 8.26 1uhcA12 ARG 70 HA -0.21 0.18 0.88 -0.75 4.34 4.43 1uhcA12 ARG 70 HB2 -1.12 0.23 -0.09 -0.04 1.90 0.88 1uhcA12 ARG 70 HB3 -1.32 0.01 -0.09 -0.04 1.80 0.36 1uhcA12 ARG 70 HG2 -0.17 0.10 -0.27 -0.04 1.67 1.28 1uhcA12 ARG 70 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1uhcA12 ARG 70 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 1uhcA12 ARG 70 HD3 -0.07 0.00 0.08 -0.04 3.22 3.19 1uhcA12 LYS 71 H -0.26 0.21 0.15 -0.55 8.42 7.97 1uhcA12 LYS 71 HA -0.71 0.18 0.97 -0.75 4.32 4.00 1uhcA12 LYS 71 HB2 -0.29 0.01 -0.07 -0.04 1.87 1.47 1uhcA12 LYS 71 HB3 -0.14 -0.00 0.06 -0.04 1.79 1.66 1uhcA12 LYS 71 HG2 -0.16 0.00 -0.33 -0.04 1.46 0.94 1uhcA12 LYS 71 HG3 -0.45 0.00 -0.05 -0.04 1.46 0.93 1uhcA12 LYS 71 HD2 -0.18 -0.03 -0.04 -0.04 1.69 1.40 1uhcA12 LYS 71 HD3 -0.06 -0.00 -0.05 -0.04 1.68 1.52 1uhcA12 LYS 71 HE2 -0.06 0.00 -0.09 -0.04 2.99 2.80 1uhcA12 LYS 71 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1uhcA12 THR 72 H -0.21 0.30 0.14 -0.55 8.28 7.97 1uhcA12 THR 72 HA 0.27 0.07 0.54 -0.75 4.39 4.51 1uhcA12 THR 72 HB 0.09 0.02 -0.16 -0.04 4.32 4.23 1uhcA12 THR 72 HG23 0.27 -0.02 0.01 -0.04 1.22 1.44 1uhcA12 GLU 73 H 0.07 0.21 0.27 -0.55 8.60 8.60 1uhcA12 GLU 73 HA -0.01 0.04 0.54 -0.75 4.29 4.11 1uhcA12 GLU 73 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1uhcA12 GLU 73 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 1uhcA12 GLU 73 HG2 0.04 0.02 0.24 -0.04 2.34 2.60 1uhcA12 GLU 73 HG3 0.01 0.02 0.08 -0.04 2.34 2.42 1uhcA12 SER 74 H -0.00 0.11 0.14 -0.55 8.46 8.16 1uhcA12 SER 74 HA -0.00 -0.03 0.42 -0.75 4.49 4.13 1uhcA12 SER 74 HB2 0.00 -0.06 -0.33 -0.04 3.95 3.51 1uhcA12 SER 74 HB3 0.00 0.11 0.24 -0.04 3.93 4.24 1uhcA12 GLY 75 H 0.01 0.92 0.27 -0.55 8.43 9.08 1uhcA12 GLY 75 HA2 0.01 0.06 0.26 -0.51 4.01 3.82 1uhcA12 GLY 75 HA3 0.00 0.03 0.29 -0.51 4.01 3.83 1uhcA12 PRO 76 HA -0.03 0.10 0.50 -0.51 4.44 4.50 1uhcA12 PRO 76 HB2 -0.02 0.02 0.21 -0.04 2.28 2.45 1uhcA12 PRO 76 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 1uhcA12 PRO 76 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1uhcA12 PRO 76 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1uhcA12 PRO 76 HD2 -0.00 0.11 0.09 -0.04 3.68 3.83 1uhcA12 PRO 76 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 1uhcA12 SER 77 H -0.02 0.77 0.16 -0.55 8.46 8.82 1uhcA12 SER 77 HA -0.04 0.05 0.42 -0.75 4.49 4.17 1uhcA12 SER 77 HB2 -0.02 0.12 -0.38 -0.04 3.95 3.64 1uhcA12 SER 77 HB3 -0.01 -0.04 -0.22 -0.04 3.93 3.62 1uhcA12 SER 78 H -0.02 0.25 0.05 -0.55 8.46 8.19 1uhcA12 SER 78 HA -0.01 0.05 0.54 -0.75 4.49 4.31 1uhcA12 SER 78 HB2 -0.02 0.13 -0.22 -0.04 3.95 3.80 1uhcA12 SER 78 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 1uhcA12 GLY 79 H -0.01 0.11 0.03 -0.55 8.43 8.02 1uhcA12 GLY 79 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 1uhcA12 GLY 79 HA3 -0.01 0.16 0.37 -0.51 4.01 4.02