============================================================================= 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 1.031 -8.653 6.601 -99.200 -91.000 PHE 17 1.000 -5.628 -9.099 1.744 -99.200 -91.000 TYR 20 0.840 -12.459 -1.960 5.438 -99.200 -91.000 PHE 22 1.000 -4.860 5.560 2.713 -99.200 -91.000 PHE 43 1.000 6.056 -4.043 9.781 -99.200 -91.000 TRP 52 1.040 -0.351 7.707 9.201 -99.200 -91.000 TRP6 52 1.020 -1.955 7.589 7.490 -99.200 -91.000 TRP 53 1.040 2.163 -0.706 9.781 -99.200 -91.000 TRP6 53 1.020 1.181 -2.838 9.754 -99.200 -91.000 TYR 63 0.840 5.288 7.520 6.202 -99.200 -91.000 TYR 68 0.840 -8.628 2.141 6.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhcA8 GLY 1 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 1uhcA8 GLY 1 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.59 1uhcA8 SER 2 H 0.00 0.04 0.10 -0.55 8.46 8.06 1uhcA8 SER 2 HA 0.00 0.07 0.49 -0.75 4.49 4.29 1uhcA8 SER 2 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1uhcA8 SER 2 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 1uhcA8 SER 3 H 0.00 0.26 0.23 -0.55 8.46 8.40 1uhcA8 SER 3 HA 0.00 -0.00 0.40 -0.75 4.49 4.13 1uhcA8 SER 3 HB2 0.00 0.25 -0.36 -0.04 3.95 3.79 1uhcA8 SER 3 HB3 0.00 0.00 -0.10 -0.04 3.93 3.79 1uhcA8 GLY 4 H 0.00 0.09 0.00 -0.55 8.43 7.98 1uhcA8 GLY 4 HA2 0.00 0.15 0.66 -0.51 4.01 4.32 1uhcA8 GLY 4 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 1uhcA8 SER 5 H 0.00 0.05 0.11 -0.55 8.46 8.07 1uhcA8 SER 5 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1uhcA8 SER 5 HB2 0.00 -0.10 -0.21 -0.04 3.95 3.60 1uhcA8 SER 5 HB3 0.00 0.18 0.13 -0.04 3.93 4.20 1uhcA8 SER 6 H 0.00 0.25 0.03 -0.55 8.46 8.19 1uhcA8 SER 6 HA 0.00 0.05 0.50 -0.75 4.49 4.29 1uhcA8 SER 6 HB2 0.00 -0.07 -0.17 -0.04 3.95 3.67 1uhcA8 SER 6 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1uhcA8 GLY 7 H 0.00 0.11 0.07 -0.55 8.43 8.07 1uhcA8 GLY 7 HA2 0.00 0.02 0.32 -0.51 4.01 3.83 1uhcA8 GLY 7 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1uhcA8 SER 8 H 0.00 -0.08 0.14 -0.55 8.46 7.97 1uhcA8 SER 8 HA 0.00 0.28 0.98 -0.75 4.49 5.00 1uhcA8 SER 8 HB2 0.00 -0.16 0.15 -0.04 3.95 3.90 1uhcA8 SER 8 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 1uhcA8 GLU 9 H 0.00 -0.17 0.22 -0.55 8.60 8.11 1uhcA8 GLU 9 HA 0.00 0.27 0.90 -0.75 4.29 4.71 1uhcA8 GLU 9 HB2 0.00 -0.06 -0.13 -0.04 2.09 1.87 1uhcA8 GLU 9 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.89 1uhcA8 GLU 9 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 1uhcA8 GLU 9 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 1uhcA8 ALA 10 H 0.01 -0.12 0.16 -0.55 8.40 7.90 1uhcA8 ALA 10 HA 0.01 -0.05 0.47 -0.75 4.34 4.02 1uhcA8 ALA 10 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1uhcA8 GLU 11 H 0.01 0.09 0.18 -0.55 8.60 8.33 1uhcA8 GLU 11 HA 0.01 0.23 0.90 -0.75 4.29 4.67 1uhcA8 GLU 11 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1uhcA8 GLU 11 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1uhcA8 GLU 11 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1uhcA8 GLU 11 HG3 0.01 0.05 -0.22 -0.04 2.34 2.14 1uhcA8 GLY 12 H 0.02 0.03 0.06 -0.55 8.43 7.99 1uhcA8 GLY 12 HA2 0.03 0.24 0.78 -0.51 4.01 4.54 1uhcA8 GLY 12 HA3 0.02 -0.08 0.37 -0.51 4.01 3.81 1uhcA8 ASN 13 H 0.03 0.05 0.10 -0.55 8.53 8.15 1uhcA8 ASN 13 HA 0.03 -0.08 0.44 -0.75 4.76 4.40 1uhcA8 ASN 13 HB2 0.03 0.12 -0.27 -0.04 2.88 2.71 1uhcA8 ASN 13 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 1uhcA8 ASN 13 HD21 0.03 0.02 0.04 -0.04 7.03 7.07 1uhcA8 ASN 13 HD22 0.02 -0.01 0.03 -0.04 7.74 7.73 1uhcA8 GLN 14 H 0.05 0.02 0.09 -0.55 8.47 8.08 1uhcA8 GLN 14 HA 0.08 0.03 0.39 -0.75 4.36 4.11 1uhcA8 GLN 14 HB2 0.10 0.01 -0.40 -0.04 2.15 1.81 1uhcA8 GLN 14 HB3 0.20 0.04 0.01 -0.04 2.02 2.23 1uhcA8 GLN 14 HG2 0.31 -0.02 0.06 -0.04 2.40 2.71 1uhcA8 GLN 14 HG3 0.10 -0.02 0.08 -0.04 2.39 2.52 1uhcA8 GLN 14 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 1uhcA8 GLN 14 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.67 1uhcA8 VAL 15 H 0.12 0.18 0.10 -0.55 8.24 8.10 1uhcA8 VAL 15 HA 0.22 0.09 0.47 -0.75 4.13 4.15 1uhcA8 VAL 15 HB 0.09 0.29 -0.30 -0.04 2.12 2.16 1uhcA8 VAL 15 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 1uhcA8 VAL 15 HG23 0.12 -0.01 -0.08 -0.04 0.95 0.94 1uhcA8 TYR 16 H 0.36 0.28 0.26 -0.55 8.29 8.64 1uhcA8 TYR 16 HA 0.03 0.15 1.16 -0.75 4.56 5.14 1uhcA8 TYR 16 HB2 0.08 -0.02 0.19 -0.04 3.06 3.26 1uhcA8 TYR 16 HB3 0.05 -0.03 0.12 -0.04 2.98 3.08 1uhcA8 TYR 16 HD2 0.11 -0.12 -0.22 -0.04 7.15 6.87 1uhcA8 TYR 16 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.83 1uhcA8 PHE 17 H -0.42 0.27 0.13 -0.55 8.34 7.78 1uhcA8 PHE 17 HA 0.11 0.24 0.92 -0.75 4.62 5.14 1uhcA8 PHE 17 HB2 0.04 0.01 -0.61 -0.04 3.15 2.55 1uhcA8 PHE 17 HB3 0.04 -0.05 -0.40 -0.04 3.06 2.62 1uhcA8 PHE 17 HD2 -0.00 0.14 -0.38 -0.04 7.28 7.00 1uhcA8 PHE 17 HE2 -0.05 0.03 -0.22 -0.04 7.38 7.10 1uhcA8 PHE 17 HZ -0.04 0.01 -0.09 -0.04 7.32 7.17 1uhcA8 ALA 18 H 0.23 0.88 0.22 -0.55 8.40 9.18 1uhcA8 ALA 18 HA 0.11 0.31 0.56 -0.75 4.34 4.56 1uhcA8 ALA 18 HB3 0.16 0.01 0.10 -0.04 1.41 1.63 1uhcA8 VAL 19 H 0.07 0.30 -0.04 -0.55 8.24 8.02 1uhcA8 VAL 19 HA 0.02 0.10 0.59 -0.75 4.13 4.09 1uhcA8 VAL 19 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 1uhcA8 VAL 19 HG13 -0.31 -0.00 -0.03 -0.04 0.97 0.58 1uhcA8 VAL 19 HG23 -0.08 -0.00 -0.42 -0.04 0.95 0.41 1uhcA8 TYR 20 H 0.03 0.10 0.10 -0.55 8.29 7.98 1uhcA8 TYR 20 HA -0.08 0.19 0.89 -0.75 4.56 4.80 1uhcA8 TYR 20 HB2 -0.93 -0.03 -0.01 -0.04 3.06 2.05 1uhcA8 TYR 20 HB3 -0.39 0.07 -0.05 -0.04 2.98 2.58 1uhcA8 TYR 20 HD2 -0.10 -0.02 -0.01 -0.04 7.15 6.98 1uhcA8 TYR 20 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 1uhcA8 THR 21 H 0.06 0.14 0.08 -0.55 8.28 8.01 1uhcA8 THR 21 HA 0.09 -0.04 0.32 -0.75 4.39 4.01 1uhcA8 THR 21 HB 0.04 -0.01 0.21 -0.04 4.32 4.51 1uhcA8 THR 21 HG23 0.04 0.08 -0.03 -0.04 1.22 1.27 1uhcA8 PHE 22 H 0.26 0.18 0.16 -0.55 8.34 8.39 1uhcA8 PHE 22 HA 0.13 0.10 0.72 -0.75 4.62 4.81 1uhcA8 PHE 22 HB2 0.30 0.03 0.11 -0.04 3.15 3.55 1uhcA8 PHE 22 HB3 0.18 -0.07 0.13 -0.04 3.06 3.25 1uhcA8 PHE 22 HD2 0.32 0.01 0.06 -0.04 7.28 7.63 1uhcA8 PHE 22 HE2 0.29 0.01 0.04 -0.04 7.38 7.68 1uhcA8 PHE 22 HZ 0.52 -0.08 0.10 -0.04 7.32 7.81 1uhcA8 LYS 23 H -1.24 0.24 0.22 -0.55 8.42 7.08 1uhcA8 LYS 23 HA -0.24 0.08 0.79 -0.75 4.32 4.19 1uhcA8 LYS 23 HB2 -0.12 0.03 -0.25 -0.04 1.87 1.49 1uhcA8 LYS 23 HB3 -0.19 0.01 -0.10 -0.04 1.79 1.46 1uhcA8 LYS 23 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 1uhcA8 LYS 23 HG3 -0.10 -0.09 0.10 -0.04 1.46 1.33 1uhcA8 LYS 23 HD2 -0.04 0.12 0.11 -0.04 1.69 1.84 1uhcA8 LYS 23 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1uhcA8 LYS 23 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1uhcA8 LYS 23 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1uhcA8 ALA 24 H -0.16 0.13 0.04 -0.55 8.40 7.87 1uhcA8 ALA 24 HA -0.12 0.04 0.42 -0.75 4.34 3.92 1uhcA8 ALA 24 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.25 1uhcA8 ARG 25 H -0.04 0.08 0.23 -0.55 8.46 8.17 1uhcA8 ARG 25 HA -0.04 0.23 0.84 -0.75 4.34 4.61 1uhcA8 ARG 25 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.84 1uhcA8 ARG 25 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 1uhcA8 ARG 25 HG2 0.02 0.06 0.11 -0.04 1.67 1.82 1uhcA8 ARG 25 HG3 0.10 -0.02 0.01 -0.04 1.67 1.72 1uhcA8 ARG 25 HD2 -0.08 0.07 -0.52 -0.04 3.22 2.66 1uhcA8 ARG 25 HD3 -0.20 0.16 -0.32 -0.04 3.22 2.82 1uhcA8 ASN 26 H -0.05 -0.01 0.13 -0.55 8.53 8.05 1uhcA8 ASN 26 HA -0.04 0.34 0.99 -0.75 4.76 5.29 1uhcA8 ASN 26 HB2 -0.11 -0.19 -0.06 -0.04 2.88 2.48 1uhcA8 ASN 26 HB3 -0.08 0.09 0.11 -0.04 2.79 2.87 1uhcA8 ASN 26 HD21 -0.05 0.12 -0.14 -0.04 7.03 6.91 1uhcA8 ASN 26 HD22 -0.05 0.02 -0.12 -0.04 7.74 7.55 1uhcA8 PRO 27 HA -0.02 0.19 0.52 -0.51 4.44 4.61 1uhcA8 PRO 27 HB2 -0.02 0.04 0.10 -0.04 2.28 2.36 1uhcA8 PRO 27 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 1uhcA8 PRO 27 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1uhcA8 PRO 27 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1uhcA8 PRO 27 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1uhcA8 PRO 27 HD3 -0.03 0.20 0.23 -0.04 3.65 4.01 1uhcA8 ASN 28 H -0.05 -0.02 -0.59 -0.55 8.53 7.32 1uhcA8 ASN 28 HA -0.05 0.31 0.94 -0.75 4.76 5.21 1uhcA8 ASN 28 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 1uhcA8 ASN 28 HB3 0.06 -0.03 0.20 -0.04 2.79 2.98 1uhcA8 ASN 28 HD21 -0.02 0.00 0.04 -0.04 7.03 7.01 1uhcA8 ASN 28 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1uhcA8 GLU 29 H -0.02 0.44 -0.20 -0.55 8.60 8.27 1uhcA8 GLU 29 HA 0.08 -0.00 0.99 -0.75 4.29 4.60 1uhcA8 GLU 29 HB2 0.02 -0.14 0.12 -0.04 2.09 2.04 1uhcA8 GLU 29 HB3 0.26 0.19 0.11 -0.04 1.99 2.51 1uhcA8 GLU 29 HG2 -0.20 0.17 -0.13 -0.04 2.34 2.14 1uhcA8 GLU 29 HG3 -0.21 -0.21 -0.21 -0.04 2.34 1.68 1uhcA8 LEU 30 H 0.24 0.28 -0.12 -0.55 8.37 8.22 1uhcA8 LEU 30 HA 0.08 0.20 0.89 -0.75 4.35 4.76 1uhcA8 LEU 30 HB2 0.06 0.08 -0.39 -0.04 1.64 1.34 1uhcA8 LEU 30 HB3 0.13 0.01 -0.06 -0.04 1.64 1.69 1uhcA8 LEU 30 HG 0.12 0.13 -0.26 -0.04 1.64 1.59 1uhcA8 LEU 30 HD13 0.05 -0.06 -0.06 -0.04 0.93 0.81 1uhcA8 LEU 30 HD23 0.11 -0.00 -0.13 -0.04 0.89 0.83 1uhcA8 SER 31 H 0.07 0.17 0.11 -0.55 8.46 8.27 1uhcA8 SER 31 HA 0.08 0.07 0.53 -0.75 4.49 4.42 1uhcA8 SER 31 HB2 -0.01 0.17 0.11 -0.04 3.95 4.18 1uhcA8 SER 31 HB3 -0.03 -0.18 0.14 -0.04 3.93 3.82 1uhcA8 VAL 32 H 0.26 0.26 0.04 -0.55 8.24 8.26 1uhcA8 VAL 32 HA 0.13 0.15 0.78 -0.75 4.13 4.44 1uhcA8 VAL 32 HB 0.17 0.03 0.10 -0.04 2.12 2.37 1uhcA8 VAL 32 HG13 0.18 0.01 -0.36 -0.04 0.97 0.77 1uhcA8 VAL 32 HG23 0.34 -0.01 -0.06 -0.04 0.95 1.18 1uhcA8 SER 33 H 0.11 0.14 0.13 -0.55 8.46 8.29 1uhcA8 SER 33 HA 0.09 0.20 1.00 -0.75 4.49 5.02 1uhcA8 SER 33 HB2 0.06 0.03 0.01 -0.04 3.95 4.01 1uhcA8 SER 33 HB3 0.05 -0.03 0.13 -0.04 3.93 4.04 1uhcA8 ALA 34 H 0.05 0.10 0.06 -0.55 8.40 8.06 1uhcA8 ALA 34 HA 0.06 0.10 -0.07 -0.75 4.34 3.67 1uhcA8 ALA 34 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 1uhcA8 ASN 35 H 0.14 0.66 0.15 -0.55 8.53 8.94 1uhcA8 ASN 35 HA 0.11 0.06 0.24 -0.75 4.76 4.41 1uhcA8 ASN 35 HB2 -0.05 0.18 -0.05 -0.04 2.88 2.92 1uhcA8 ASN 35 HB3 -0.18 -0.06 0.16 -0.04 2.79 2.66 1uhcA8 ASN 35 HD21 -0.05 0.03 -0.16 -0.04 7.03 6.81 1uhcA8 ASN 35 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.57 1uhcA8 GLN 36 H 0.15 0.23 -0.43 -0.55 8.47 7.88 1uhcA8 GLN 36 HA 0.07 0.14 0.74 -0.75 4.36 4.55 1uhcA8 GLN 36 HB2 0.08 -0.04 -0.15 -0.04 2.15 1.99 1uhcA8 GLN 36 HB3 0.12 0.19 0.09 -0.04 2.02 2.38 1uhcA8 GLN 36 HG2 0.10 -0.15 0.03 -0.04 2.40 2.33 1uhcA8 GLN 36 HG3 0.11 0.32 -0.30 -0.04 2.39 2.48 1uhcA8 GLN 36 HE21 0.07 0.05 0.02 -0.04 6.97 7.07 1uhcA8 GLN 36 HE22 0.05 -0.03 0.01 -0.04 7.69 7.68 1uhcA8 LYS 37 H 0.08 0.14 0.14 -0.55 8.42 8.22 1uhcA8 LYS 37 HA 0.21 0.09 0.43 -0.75 4.32 4.28 1uhcA8 LYS 37 HB2 0.07 0.00 0.09 -0.04 1.87 1.99 1uhcA8 LYS 37 HB3 0.08 0.01 -0.03 -0.04 1.79 1.81 1uhcA8 LYS 37 HG2 0.13 0.03 -0.02 -0.04 1.46 1.55 1uhcA8 LYS 37 HG3 0.14 -0.03 -0.13 -0.04 1.46 1.39 1uhcA8 LYS 37 HD2 0.05 -0.00 -0.05 -0.04 1.69 1.64 1uhcA8 LYS 37 HD3 0.07 0.03 -0.08 -0.04 1.68 1.67 1uhcA8 LYS 37 HE2 0.06 -0.02 -0.12 -0.04 2.99 2.87 1uhcA8 LYS 37 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1uhcA8 LEU 38 H 0.16 0.55 0.30 -0.55 8.37 8.83 1uhcA8 LEU 38 HA 0.08 0.09 0.48 -0.75 4.35 4.25 1uhcA8 LEU 38 HB2 0.10 -0.09 -0.21 -0.04 1.64 1.41 1uhcA8 LEU 38 HB3 0.11 0.05 -0.08 -0.04 1.64 1.68 1uhcA8 LEU 38 HG 0.17 0.04 -0.32 -0.04 1.64 1.49 1uhcA8 LEU 38 HD13 0.17 -0.05 -0.29 -0.04 0.93 0.72 1uhcA8 LEU 38 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.88 1uhcA8 LYS 39 H 0.04 0.41 0.17 -0.55 8.42 8.49 1uhcA8 LYS 39 HA 0.03 0.11 0.75 -0.75 4.32 4.46 1uhcA8 LYS 39 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1uhcA8 LYS 39 HB3 0.01 0.03 0.28 -0.04 1.79 2.07 1uhcA8 LYS 39 HG2 -0.03 -0.06 -0.05 -0.04 1.46 1.28 1uhcA8 LYS 39 HG3 -0.04 0.09 -0.34 -0.04 1.46 1.12 1uhcA8 LYS 39 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1uhcA8 LYS 39 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1uhcA8 LYS 39 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1uhcA8 LYS 39 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1uhcA8 ILE 40 H -0.07 0.19 0.19 -0.55 8.25 8.01 1uhcA8 ILE 40 HA -0.16 0.04 0.40 -0.75 4.18 3.71 1uhcA8 ILE 40 HB -0.45 -0.01 0.13 -0.04 1.89 1.52 1uhcA8 ILE 40 HG12 -0.08 0.02 0.09 -0.04 1.49 1.47 1uhcA8 ILE 40 HG13 -0.14 -0.02 -0.05 -0.04 1.21 0.95 1uhcA8 ILE 40 HG23 -1.06 0.02 -0.18 -0.04 0.93 -0.34 1uhcA8 ILE 40 HD13 0.10 -0.02 -0.32 -0.04 0.88 0.60 1uhcA8 LEU 41 H -0.16 0.77 0.58 -0.55 8.37 9.02 1uhcA8 LEU 41 HA -0.16 0.03 0.47 -0.75 4.35 3.94 1uhcA8 LEU 41 HB2 -0.10 -0.03 0.24 -0.04 1.64 1.71 1uhcA8 LEU 41 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.48 1uhcA8 LEU 41 HG -0.06 0.14 0.08 -0.04 1.64 1.76 1uhcA8 LEU 41 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1uhcA8 LEU 41 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1uhcA8 GLU 42 H -0.22 0.10 0.23 -0.55 8.60 8.17 1uhcA8 GLU 42 HA -0.34 0.32 0.94 -0.75 4.29 4.46 1uhcA8 GLU 42 HB2 -0.03 0.00 0.09 -0.04 2.09 2.10 1uhcA8 GLU 42 HB3 -0.01 -0.18 0.12 -0.04 1.99 1.88 1uhcA8 GLU 42 HG2 -0.06 0.17 -0.02 -0.04 2.34 2.38 1uhcA8 GLU 42 HG3 -0.04 0.00 -0.11 -0.04 2.34 2.16 1uhcA8 PHE 43 H -0.00 0.15 0.08 -0.55 8.34 8.02 1uhcA8 PHE 43 HA -0.68 0.18 0.84 -0.75 4.62 4.21 1uhcA8 PHE 43 HB2 -0.20 -0.00 0.03 -0.04 3.15 2.94 1uhcA8 PHE 43 HB3 -0.31 0.02 0.14 -0.04 3.06 2.87 1uhcA8 PHE 43 HD2 -1.51 -0.03 -0.07 -0.04 7.28 5.63 1uhcA8 PHE 43 HE2 -0.77 0.01 -0.08 -0.04 7.38 6.51 1uhcA8 PHE 43 HZ -0.45 0.02 -0.07 -0.04 7.32 6.77 1uhcA8 LYS 44 H 0.13 0.12 0.00 -0.55 8.42 8.11 1uhcA8 LYS 44 HA 0.20 0.29 0.51 -0.75 4.32 4.56 1uhcA8 LYS 44 HB2 0.09 -0.17 0.04 -0.04 1.87 1.79 1uhcA8 LYS 44 HB3 0.12 0.10 -0.29 -0.04 1.79 1.68 1uhcA8 LYS 44 HG2 0.08 0.03 -0.12 -0.04 1.46 1.41 1uhcA8 LYS 44 HG3 0.10 -0.11 -0.11 -0.04 1.46 1.30 1uhcA8 LYS 44 HD2 0.07 0.07 -0.00 -0.04 1.69 1.79 1uhcA8 LYS 44 HD3 0.06 0.04 -0.08 -0.04 1.68 1.66 1uhcA8 LYS 44 HE2 0.10 -0.08 -0.24 -0.04 2.99 2.73 1uhcA8 LYS 44 HE3 0.12 -0.12 -0.49 -0.04 2.99 2.46 1uhcA8 ASP 45 H 0.06 -0.03 0.27 -0.55 8.40 8.15 1uhcA8 ASP 45 HA 0.06 0.28 0.87 -0.75 4.63 5.08 1uhcA8 ASP 45 HB2 -0.42 -0.08 0.15 -0.04 2.71 2.32 1uhcA8 ASP 45 HB3 -0.71 0.20 0.06 -0.04 2.70 2.22 1uhcA8 VAL 46 H 0.14 0.20 0.15 -0.55 8.24 8.17 1uhcA8 VAL 46 HA 0.09 0.11 0.34 -0.75 4.13 3.91 1uhcA8 VAL 46 HB 0.05 0.08 0.02 -0.04 2.12 2.24 1uhcA8 VAL 46 HG13 0.16 0.02 0.07 -0.04 0.97 1.18 1uhcA8 VAL 46 HG23 0.03 -0.02 0.09 -0.04 0.95 1.02 1uhcA8 THR 47 H -0.02 0.01 -0.15 -0.55 8.28 7.57 1uhcA8 THR 47 HA 0.01 0.09 0.37 -0.75 4.39 4.11 1uhcA8 THR 47 HB 0.01 0.07 -0.07 -0.04 4.32 4.28 1uhcA8 THR 47 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20 1uhcA8 GLY 48 H 0.01 -0.14 -0.36 -0.55 8.43 7.40 1uhcA8 GLY 48 HA2 0.04 0.02 0.33 -0.51 4.01 3.89 1uhcA8 GLY 48 HA3 0.03 0.22 0.85 -0.51 4.01 4.59 1uhcA8 ASN 49 H 0.04 -0.05 0.23 -0.55 8.53 8.21 1uhcA8 ASN 49 HA 0.05 0.30 0.92 -0.75 4.76 5.27 1uhcA8 ASN 49 HB2 0.04 0.13 -0.16 -0.04 2.88 2.84 1uhcA8 ASN 49 HB3 0.06 -0.10 0.04 -0.04 2.79 2.75 1uhcA8 ASN 49 HD21 0.05 -0.00 -0.08 -0.04 7.03 6.96 1uhcA8 ASN 49 HD22 -0.01 0.06 -0.09 -0.04 7.74 7.65 1uhcA8 THR 50 H 0.07 0.23 0.08 -0.55 8.28 8.11 1uhcA8 THR 50 HA 0.27 0.35 0.66 -0.75 4.39 4.92 1uhcA8 THR 50 HB 0.34 0.07 0.21 -0.04 4.32 4.90 1uhcA8 THR 50 HG23 0.11 -0.04 0.02 -0.04 1.22 1.27 1uhcA8 GLU 51 H 0.05 0.26 -0.62 -0.55 8.60 7.74 1uhcA8 GLU 51 HA -0.31 0.24 0.93 -0.75 4.29 4.40 1uhcA8 GLU 51 HB2 -0.36 0.01 0.03 -0.04 2.09 1.73 1uhcA8 GLU 51 HB3 -0.11 -0.02 -0.14 -0.04 1.99 1.68 1uhcA8 GLU 51 HG2 0.11 -0.06 -0.10 -0.04 2.34 2.25 1uhcA8 GLU 51 HG3 0.00 0.10 -0.29 -0.04 2.34 2.11 1uhcA8 TRP 52 H 0.13 0.14 -0.03 -0.55 7.97 7.67 1uhcA8 TRP 52 HA -0.10 0.38 0.96 -0.75 4.62 5.10 1uhcA8 TRP 52 HB2 -0.34 -0.11 0.04 -0.04 3.23 2.78 1uhcA8 TRP 52 HB3 -0.11 0.02 -0.09 -0.04 3.23 3.01 1uhcA8 TRP 52 HD1 -0.14 -0.08 -0.14 -0.04 7.22 6.81 1uhcA8 TRP 52 HE1 -0.06 0.00 -0.09 -0.04 10.20 10.01 1uhcA8 TRP 52 HE3 -0.01 0.06 -0.82 -0.04 7.59 6.78 1uhcA8 TRP 52 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 1uhcA8 TRP 52 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.12 1uhcA8 TRP 52 HH2 0.24 -0.00 0.00 -0.04 7.19 7.39 1uhcA8 TRP 53 H 0.18 0.48 0.03 -0.55 7.97 8.11 1uhcA8 TRP 53 HA 0.05 0.08 0.55 -0.75 4.62 4.55 1uhcA8 TRP 53 HB2 -0.03 0.01 -0.13 -0.04 3.23 3.04 1uhcA8 TRP 53 HB3 -0.11 0.07 -0.10 -0.04 3.23 3.05 1uhcA8 TRP 53 HD1 0.06 -0.05 -0.61 -0.04 7.22 6.58 1uhcA8 TRP 53 HE1 0.12 0.09 -0.05 -0.04 10.20 10.31 1uhcA8 TRP 53 HE3 -0.06 -0.01 -0.13 -0.04 7.59 7.35 1uhcA8 TRP 53 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 1uhcA8 TRP 53 HZ3 -0.01 -0.03 -0.10 -0.04 7.13 6.95 1uhcA8 TRP 53 HH2 0.05 -0.01 -0.05 -0.04 7.19 7.14 1uhcA8 LEU 54 H 0.09 0.26 0.10 -0.55 8.37 8.28 1uhcA8 LEU 54 HA 0.15 0.20 0.77 -0.75 4.35 4.72 1uhcA8 LEU 54 HB2 0.15 0.09 0.05 -0.04 1.64 1.89 1uhcA8 LEU 54 HB3 -0.02 -0.26 0.25 -0.04 1.64 1.57 1uhcA8 LEU 54 HG -0.07 -0.00 -0.16 -0.04 1.64 1.37 1uhcA8 LEU 54 HD13 -0.24 0.04 -0.20 -0.04 0.93 0.49 1uhcA8 LEU 54 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.69 1uhcA8 ALA 55 H 0.10 0.47 0.27 -0.55 8.40 8.68 1uhcA8 ALA 55 HA -0.00 0.34 0.91 -0.75 4.34 4.83 1uhcA8 ALA 55 HB3 0.10 0.01 -0.20 -0.04 1.41 1.28 1uhcA8 GLU 56 H 0.01 0.44 0.21 -0.55 8.60 8.72 1uhcA8 GLU 56 HA 0.02 0.24 0.89 -0.75 4.29 4.68 1uhcA8 GLU 56 HB2 -0.02 -0.00 -0.10 -0.04 2.09 1.93 1uhcA8 GLU 56 HB3 -0.00 0.02 0.14 -0.04 1.99 2.11 1uhcA8 GLU 56 HG2 0.01 -0.17 -0.46 -0.04 2.34 1.68 1uhcA8 GLU 56 HG3 -0.01 0.12 -0.21 -0.04 2.34 2.20 1uhcA8 VAL 57 H 0.04 0.34 -0.03 -0.55 8.24 8.03 1uhcA8 VAL 57 HA 0.05 0.21 0.75 -0.75 4.13 4.38 1uhcA8 VAL 57 HB 0.05 -0.03 0.21 -0.04 2.12 2.31 1uhcA8 VAL 57 HG13 0.05 -0.01 0.03 -0.04 0.97 1.00 1uhcA8 VAL 57 HG23 0.08 0.06 -0.06 -0.04 0.95 1.00 1uhcA8 ASN 58 H 0.03 0.19 0.10 -0.55 8.53 8.30 1uhcA8 ASN 58 HA 0.02 0.23 0.65 -0.75 4.76 4.91 1uhcA8 ASN 58 HB2 0.02 -0.02 0.19 -0.04 2.88 3.04 1uhcA8 ASN 58 HB3 0.01 0.05 0.27 -0.04 2.79 3.08 1uhcA8 ASN 58 HD21 0.03 -0.01 0.06 -0.04 7.03 7.07 1uhcA8 ASN 58 HD22 0.02 0.03 0.01 -0.04 7.74 7.77 1uhcA8 GLY 59 H 0.01 0.32 -0.96 -0.55 8.43 7.25 1uhcA8 GLY 59 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 1uhcA8 GLY 59 HA3 0.00 0.18 0.53 -0.51 4.01 4.21 1uhcA8 LYS 60 H 0.01 0.05 -0.82 -0.55 8.42 7.11 1uhcA8 LYS 60 HA -0.00 0.11 0.47 -0.75 4.32 4.14 1uhcA8 LYS 60 HB2 0.02 -0.12 0.09 -0.04 1.87 1.82 1uhcA8 LYS 60 HB3 0.01 0.08 -0.02 -0.04 1.79 1.82 1uhcA8 LYS 60 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1uhcA8 LYS 60 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 1uhcA8 LYS 60 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1uhcA8 LYS 60 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1uhcA8 LYS 60 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1uhcA8 LYS 60 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1uhcA8 LYS 61 H -0.02 0.20 0.25 -0.55 8.42 8.29 1uhcA8 LYS 61 HA -0.02 0.20 0.66 -0.75 4.32 4.41 1uhcA8 LYS 61 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 1uhcA8 LYS 61 HB3 -0.08 -0.04 -0.06 -0.04 1.79 1.57 1uhcA8 LYS 61 HG2 -0.03 -0.04 -0.14 -0.04 1.46 1.21 1uhcA8 LYS 61 HG3 -0.02 0.23 -0.05 -0.04 1.46 1.58 1uhcA8 LYS 61 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.53 1uhcA8 LYS 61 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 1uhcA8 LYS 61 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 1uhcA8 LYS 61 HE3 -0.03 0.17 0.08 -0.04 2.99 3.18 1uhcA8 GLY 62 H -0.01 0.47 0.24 -0.55 8.43 8.58 1uhcA8 GLY 62 HA2 -0.11 0.12 0.33 -0.51 4.01 3.85 1uhcA8 GLY 62 HA3 0.04 -0.01 -0.00 -0.51 4.01 3.52 1uhcA8 TYR 63 H -0.01 0.52 0.26 -0.55 8.29 8.51 1uhcA8 TYR 63 HA 0.17 0.14 0.50 -0.75 4.56 4.62 1uhcA8 TYR 63 HB2 -0.17 0.21 0.34 -0.04 3.06 3.40 1uhcA8 TYR 63 HB3 -0.01 -0.05 -0.01 -0.04 2.98 2.87 1uhcA8 TYR 63 HD2 0.01 0.09 -0.10 -0.04 7.15 7.10 1uhcA8 TYR 63 HE2 0.02 0.06 0.10 -0.04 6.85 6.99 1uhcA8 VAL 64 H 0.38 0.93 0.44 -0.55 8.24 9.45 1uhcA8 VAL 64 HA 0.14 0.17 0.96 -0.75 4.13 4.65 1uhcA8 VAL 64 HB -0.01 0.05 -0.02 -0.04 2.12 2.10 1uhcA8 VAL 64 HG13 -0.15 0.00 0.03 -0.04 0.97 0.82 1uhcA8 VAL 64 HG23 0.18 0.07 0.04 -0.04 0.95 1.20 1uhcA8 PRO 65 HA -1.08 0.28 0.70 -0.51 4.44 3.83 1uhcA8 PRO 65 HB2 -0.99 -0.23 0.10 -0.04 2.28 1.12 1uhcA8 PRO 65 HB3 -1.06 0.11 0.15 -0.04 2.02 1.18 1uhcA8 PRO 65 HG2 -0.58 -0.01 0.14 -0.04 2.03 1.54 1uhcA8 PRO 65 HG3 -0.87 0.09 0.13 -0.04 2.03 1.34 1uhcA8 PRO 65 HD2 -0.71 0.14 0.24 -0.04 3.68 3.30 1uhcA8 PRO 65 HD3 -1.78 0.20 0.27 -0.04 3.65 2.30 1uhcA8 SER 66 H -0.80 0.42 0.23 -0.55 8.46 7.77 1uhcA8 SER 66 HA -1.11 0.15 0.51 -0.75 4.49 3.29 1uhcA8 SER 66 HB2 -1.70 0.02 0.08 -0.04 3.95 2.32 1uhcA8 SER 66 HB3 -1.36 -0.03 -0.16 -0.04 3.93 2.34 1uhcA8 ASN 67 H -0.62 -0.06 -0.39 -0.55 8.53 6.91 1uhcA8 ASN 67 HA -0.26 0.26 0.83 -0.75 4.76 4.84 1uhcA8 ASN 67 HB2 -0.45 -0.02 0.05 -0.04 2.88 2.42 1uhcA8 ASN 67 HB3 -0.59 -0.00 -0.03 -0.04 2.79 2.14 1uhcA8 ASN 67 HD21 -0.23 -0.02 0.01 -0.04 7.03 6.75 1uhcA8 ASN 67 HD22 -0.11 0.01 0.02 -0.04 7.74 7.62 1uhcA8 TYR 68 H -0.31 0.06 -0.20 -0.55 8.29 7.29 1uhcA8 TYR 68 HA 0.10 0.17 0.77 -0.75 4.56 4.84 1uhcA8 TYR 68 HB2 -0.16 0.11 0.17 -0.04 3.06 3.13 1uhcA8 TYR 68 HB3 0.07 -0.03 0.27 -0.04 2.98 3.25 1uhcA8 TYR 68 HD2 0.07 0.08 -0.22 -0.04 7.15 7.04 1uhcA8 TYR 68 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 1uhcA8 ILE 69 H -0.04 0.31 -0.67 -0.55 8.25 7.31 1uhcA8 ILE 69 HA 0.03 0.21 0.85 -0.75 4.18 4.52 1uhcA8 ILE 69 HB 0.03 0.05 -0.14 -0.04 1.89 1.78 1uhcA8 ILE 69 HG12 -0.29 -0.26 -0.45 -0.04 1.49 0.45 1uhcA8 ILE 69 HG13 -0.49 -0.03 -0.10 -0.04 1.21 0.55 1uhcA8 ILE 69 HG23 0.43 -0.01 -0.08 -0.04 0.93 1.23 1uhcA8 ILE 69 HD13 0.03 -0.03 -0.32 -0.04 0.88 0.52 1uhcA8 ARG 70 H -0.11 0.26 0.20 -0.55 8.46 8.26 1uhcA8 ARG 70 HA -0.21 0.17 0.79 -0.75 4.34 4.33 1uhcA8 ARG 70 HB2 -1.46 0.26 -0.13 -0.04 1.90 0.53 1uhcA8 ARG 70 HB3 -1.71 -0.01 -0.11 -0.04 1.80 -0.07 1uhcA8 ARG 70 HG2 -0.20 0.20 0.08 -0.04 1.67 1.72 1uhcA8 ARG 70 HG3 -0.21 -0.05 -0.14 -0.04 1.67 1.23 1uhcA8 ARG 70 HD2 -0.02 0.02 0.00 -0.04 3.22 3.17 1uhcA8 ARG 70 HD3 -0.08 -0.01 0.09 -0.04 3.22 3.17 1uhcA8 LYS 71 H -0.29 0.20 0.17 -0.55 8.42 7.94 1uhcA8 LYS 71 HA -1.10 0.17 1.04 -0.75 4.32 3.68 1uhcA8 LYS 71 HB2 -0.65 0.01 0.01 -0.04 1.87 1.20 1uhcA8 LYS 71 HB3 -0.22 -0.03 0.14 -0.04 1.79 1.65 1uhcA8 LYS 71 HG2 -0.15 -0.05 -0.11 -0.04 1.46 1.10 1uhcA8 LYS 71 HG3 -0.35 0.22 -0.05 -0.04 1.46 1.24 1uhcA8 LYS 71 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.55 1uhcA8 LYS 71 HD3 -0.11 -0.02 -0.00 -0.04 1.68 1.50 1uhcA8 LYS 71 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1uhcA8 LYS 71 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1uhcA8 THR 72 H -0.23 0.71 0.41 -0.55 8.28 8.63 1uhcA8 THR 72 HA 0.14 0.12 0.88 -0.75 4.39 4.77 1uhcA8 THR 72 HB 0.21 0.23 -0.03 -0.04 4.32 4.69 1uhcA8 THR 72 HG23 0.06 -0.05 -0.24 -0.04 1.22 0.95 1uhcA8 GLU 73 H 0.03 -0.02 0.12 -0.55 8.60 8.18 1uhcA8 GLU 73 HA 0.01 0.21 0.88 -0.75 4.29 4.63 1uhcA8 GLU 73 HB2 0.01 -0.05 0.01 -0.04 2.09 2.01 1uhcA8 GLU 73 HB3 0.01 0.01 -0.14 -0.04 1.99 1.82 1uhcA8 GLU 73 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 1uhcA8 GLU 73 HG3 -0.00 0.12 0.05 -0.04 2.34 2.46 1uhcA8 SER 74 H 0.01 -0.01 0.12 -0.55 8.46 8.03 1uhcA8 SER 74 HA -0.01 -0.04 0.38 -0.75 4.49 4.07 1uhcA8 SER 74 HB2 0.01 -0.10 -0.35 -0.04 3.95 3.47 1uhcA8 SER 74 HB3 0.01 0.15 0.29 -0.04 3.93 4.34 1uhcA8 GLY 75 H -0.00 -0.02 0.04 -0.55 8.43 7.90 1uhcA8 GLY 75 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 1uhcA8 GLY 75 HA3 -0.00 0.00 0.23 -0.51 4.01 3.73 1uhcA8 PRO 76 HA 0.00 0.18 0.55 -0.51 4.44 4.67 1uhcA8 PRO 76 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1uhcA8 PRO 76 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1uhcA8 PRO 76 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1uhcA8 PRO 76 HG3 0.00 0.06 0.09 -0.04 2.03 2.13 1uhcA8 PRO 76 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1uhcA8 PRO 76 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 1uhcA8 SER 77 H -0.00 0.10 -0.08 -0.55 8.46 7.94 1uhcA8 SER 77 HA -0.00 0.23 0.84 -0.75 4.49 4.81 1uhcA8 SER 77 HB2 -0.00 0.01 0.04 -0.04 3.95 3.95 1uhcA8 SER 77 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.03 1uhcA8 SER 78 H -0.00 0.42 -0.01 -0.55 8.46 8.32 1uhcA8 SER 78 HA -0.01 0.18 0.81 -0.75 4.49 4.72 1uhcA8 SER 78 HB2 -0.01 0.01 -0.34 -0.04 3.95 3.58 1uhcA8 SER 78 HB3 -0.01 0.07 -0.14 -0.04 3.93 3.81 1uhcA8 GLY 79 H -0.01 0.14 0.02 -0.55 8.43 8.04 1uhcA8 GLY 79 HA2 -0.01 0.17 0.36 -0.51 4.01 4.03 1uhcA8 GLY 79 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71