============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 70.719 4.846 59.329 -99.200 -91.000 HIS 12 0.900 67.916 3.176 62.257 -99.200 -91.000 TYR 25 0.840 72.346 -1.378 73.012 -99.200 -91.000 PHE 46 1.000 69.312 1.865 68.736 -99.200 -91.000 HIS 48 0.900 76.403 -1.824 69.249 -99.200 -91.000 TYR 73 0.840 74.304 2.619 47.715 -99.200 -91.000 TYR 76 0.840 81.949 -3.603 48.918 -99.200 -91.000 TYR 92 0.840 52.213 4.725 74.081 -99.200 -91.000 TYR 97 0.840 61.236 -1.746 72.264 -99.200 -91.000 HIS 105 0.900 78.284 -9.217 55.096 -99.200 -91.000 TYR 115 0.840 73.985 8.307 47.820 -99.200 -91.000 HIS 119 0.900 64.958 2.095 54.453 -99.200 -91.000 PHE 120 1.000 69.744 -1.822 59.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rbbB1 LYS 1 HA 0.01 -0.09 0.21 -0.75 4.32 3.70 1rbbB1 LYS 1 HB2 0.01 0.01 -0.02 -0.04 1.87 1.84 1rbbB1 LYS 1 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1rbbB1 LYS 1 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1rbbB1 LYS 1 HG3 0.01 0.05 -0.14 -0.04 1.46 1.34 1rbbB1 LYS 1 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1rbbB1 LYS 1 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1rbbB1 LYS 1 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1rbbB1 LYS 1 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1rbbB1 GLU 2 H 0.02 0.05 0.05 -0.55 8.60 8.17 1rbbB1 GLU 2 HA 0.02 -0.01 0.26 -0.75 4.29 3.81 1rbbB1 GLU 2 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1rbbB1 GLU 2 HB3 0.03 0.03 -0.06 -0.04 1.99 1.94 1rbbB1 GLU 2 HG2 0.03 -0.12 -0.07 -0.04 2.34 2.14 1rbbB1 GLU 2 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 1rbbB1 THR 3 H 0.03 0.02 0.19 -0.55 8.28 7.97 1rbbB1 THR 3 HA 0.03 0.25 0.58 -0.75 4.39 4.50 1rbbB1 THR 3 HB 0.03 -0.12 0.18 -0.04 4.32 4.37 1rbbB1 THR 3 HG23 0.02 0.06 0.10 -0.04 1.22 1.36 1rbbB1 ALA 4 H 0.03 0.21 0.20 -0.55 8.40 8.29 1rbbB1 ALA 4 HA 0.07 0.15 0.53 -0.75 4.34 4.33 1rbbB1 ALA 4 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1rbbB1 ALA 5 H 0.04 0.07 -0.15 -0.55 8.40 7.82 1rbbB1 ALA 5 HA 0.13 0.33 0.77 -0.75 4.34 4.81 1rbbB1 ALA 5 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1rbbB1 ALA 6 H 0.06 0.05 -0.06 -0.55 8.40 7.91 1rbbB1 ALA 6 HA 0.07 0.08 0.54 -0.75 4.34 4.28 1rbbB1 ALA 6 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 1rbbB1 LYS 7 H 0.09 0.45 -0.49 -0.55 8.42 7.92 1rbbB1 LYS 7 HA 0.06 0.06 0.38 -0.75 4.32 4.06 1rbbB1 LYS 7 HB2 0.06 0.16 -0.02 -0.04 1.87 2.03 1rbbB1 LYS 7 HB3 0.10 0.11 0.14 -0.04 1.79 2.10 1rbbB1 LYS 7 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.39 1rbbB1 LYS 7 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.45 1rbbB1 LYS 7 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 1rbbB1 LYS 7 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 1rbbB1 LYS 7 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1rbbB1 LYS 7 HE3 0.04 0.00 -0.03 -0.04 2.99 2.97 1rbbB1 PHE 8 H 0.24 0.81 0.05 -0.55 8.34 8.89 1rbbB1 PHE 8 HA 0.25 0.02 0.53 -0.75 4.62 4.68 1rbbB1 PHE 8 HB2 0.06 0.13 0.04 -0.04 3.15 3.34 1rbbB1 PHE 8 HB3 0.05 0.09 0.11 -0.04 3.06 3.27 1rbbB1 PHE 8 HD2 -0.00 0.06 -0.44 -0.04 7.28 6.85 1rbbB1 PHE 8 HE2 -0.07 -0.05 -0.39 -0.04 7.38 6.83 1rbbB1 PHE 8 HZ 0.14 -0.02 -0.16 -0.04 7.32 7.24 1rbbB1 GLU 9 H 0.24 0.96 -0.17 -0.55 8.60 9.09 1rbbB1 GLU 9 HA 0.15 -0.09 0.49 -0.75 4.29 4.08 1rbbB1 GLU 9 HB2 0.10 0.15 0.19 -0.04 2.09 2.49 1rbbB1 GLU 9 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.97 1rbbB1 GLU 9 HG2 0.10 -0.10 0.06 -0.04 2.34 2.36 1rbbB1 GLU 9 HG3 0.20 -0.03 0.04 -0.04 2.34 2.51 1rbbB1 ARG 10 H 0.07 0.30 -0.23 -0.55 8.46 8.05 1rbbB1 ARG 10 HA 0.01 0.03 0.56 -0.75 4.34 4.19 1rbbB1 ARG 10 HB2 0.02 -0.09 0.10 -0.04 1.90 1.88 1rbbB1 ARG 10 HB3 0.03 -0.01 0.24 -0.04 1.80 2.01 1rbbB1 ARG 10 HG2 -0.00 0.07 -0.23 -0.04 1.67 1.46 1rbbB1 ARG 10 HG3 0.00 -0.08 0.01 -0.04 1.67 1.56 1rbbB1 ARG 10 HD2 0.00 0.09 -0.07 -0.04 3.22 3.20 1rbbB1 ARG 10 HD3 0.01 -0.12 -0.01 -0.04 3.22 3.05 1rbbB1 GLN 11 H 0.00 0.61 -0.02 -0.55 8.47 8.52 1rbbB1 GLN 11 HA -0.10 0.10 0.40 -0.75 4.36 4.00 1rbbB1 GLN 11 HB2 -0.44 -0.06 0.06 -0.04 2.15 1.67 1rbbB1 GLN 11 HB3 -0.58 -0.07 0.05 -0.04 2.02 1.37 1rbbB1 GLN 11 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.32 1rbbB1 GLN 11 HG3 0.02 0.05 -0.08 -0.04 2.39 2.34 1rbbB1 GLN 11 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 1rbbB1 GLN 11 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 1rbbB1 HIS 12 H -0.05 0.66 -0.00 -0.55 8.41 8.47 1rbbB1 HIS 12 HA 0.13 0.21 0.64 -0.75 4.63 4.86 1rbbB1 HIS 12 HB2 -0.64 -0.13 -0.11 -0.04 3.26 2.34 1rbbB1 HIS 12 HB3 -0.54 0.32 0.31 -0.04 3.20 3.24 1rbbB1 HIS 12 HD2 -0.66 0.00 0.09 -0.04 6.97 6.36 1rbbB1 HIS 12 HE1 -0.06 0.01 -0.00 -0.04 7.75 7.65 1rbbB1 MET 13 H 0.01 0.29 0.12 -0.55 8.47 8.34 1rbbB1 MET 13 HA 0.07 0.03 0.76 -0.75 4.52 4.62 1rbbB1 MET 13 HB2 0.07 0.17 0.36 -0.04 2.15 2.70 1rbbB1 MET 13 HB3 0.03 -0.06 0.12 -0.04 2.03 2.07 1rbbB1 MET 13 HG2 0.13 -0.04 0.09 -0.04 2.63 2.77 1rbbB1 MET 13 HG3 0.07 -0.10 0.07 -0.04 2.56 2.56 1rbbB1 MET 13 HE3 0.07 -0.04 0.04 -0.04 2.10 2.12 1rbbB1 ASP 14 H -0.02 0.80 0.35 -0.55 8.40 8.99 1rbbB1 ASP 14 HA -0.12 0.11 0.18 -0.75 4.63 4.04 1rbbB1 ASP 14 HB2 -0.25 0.07 -0.09 -0.04 2.71 2.41 1rbbB1 ASP 14 HB3 -0.46 -0.07 -0.02 -0.04 2.70 2.12 1rbbB1 SER 15 H -0.03 0.18 -0.08 -0.55 8.46 7.99 1rbbB1 SER 15 HA 0.04 0.19 0.05 -0.75 4.49 4.02 1rbbB1 SER 15 HB2 0.02 0.02 -0.13 -0.04 3.95 3.82 1rbbB1 SER 15 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.86 1rbbB1 SER 16 H -0.01 0.06 -0.20 -0.55 8.46 7.76 1rbbB1 SER 16 HA 0.02 0.17 0.69 -0.75 4.49 4.62 1rbbB1 SER 16 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1rbbB1 SER 16 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.88 1rbbB1 THR 17 H 0.10 0.29 -0.31 -0.55 8.28 7.80 1rbbB1 THR 17 HA 0.11 0.02 0.64 -0.75 4.39 4.41 1rbbB1 THR 17 HB 0.13 -0.08 -0.26 -0.04 4.32 4.07 1rbbB1 THR 17 HG23 0.53 0.06 -0.16 -0.04 1.22 1.61 1rbbB1 SER 18 H 0.05 0.15 0.11 -0.55 8.46 8.23 1rbbB1 SER 18 HA 0.05 0.23 0.75 -0.75 4.49 4.76 1rbbB1 SER 18 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.84 1rbbB1 SER 18 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 1rbbB1 ALA 19 H -0.04 0.15 -0.12 -0.55 8.40 7.84 1rbbB1 ALA 19 HA -1.87 0.04 0.20 -0.75 4.34 1.96 1rbbB1 ALA 19 HB3 -0.25 0.09 -0.19 -0.04 1.41 1.02 1rbbB1 ALA 20 H -0.46 0.16 0.03 -0.55 8.40 7.58 1rbbB1 ALA 20 HA -0.05 0.00 0.37 -0.75 4.34 3.90 1rbbB1 ALA 20 HB3 -0.48 0.02 0.05 -0.04 1.41 0.96 1rbbB1 SER 21 H 0.15 0.10 0.20 -0.55 8.46 8.37 1rbbB1 SER 21 HA -0.00 0.28 0.85 -0.75 4.49 4.86 1rbbB1 SER 21 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 1rbbB1 SER 21 HB3 0.06 -0.03 0.03 -0.04 3.93 3.95 1rbbB1 SER 22 H 0.08 0.18 0.02 -0.55 8.46 8.19 1rbbB1 SER 22 HA 0.03 0.25 0.55 -0.75 4.49 4.57 1rbbB1 SER 22 HB2 0.04 0.23 0.15 -0.04 3.95 4.32 1rbbB1 SER 22 HB3 0.06 -0.02 -0.15 -0.04 3.93 3.78 1rbbB1 SER 23 H 0.04 0.26 0.15 -0.55 8.46 8.36 1rbbB1 SER 23 HA 0.06 0.17 0.65 -0.75 4.49 4.61 1rbbB1 SER 23 HB2 0.04 0.05 0.20 -0.04 3.95 4.20 1rbbB1 SER 23 HB3 0.03 0.09 0.18 -0.04 3.93 4.19 1rbbB1 ASN 24 H 0.08 -0.03 -0.57 -0.55 8.53 7.46 1rbbB1 ASN 24 HA 0.08 0.31 0.95 -0.75 4.76 5.35 1rbbB1 ASN 24 HB2 0.04 -0.00 -0.00 -0.04 2.88 2.88 1rbbB1 ASN 24 HB3 0.04 0.04 -0.12 -0.04 2.79 2.72 1rbbB1 ASN 24 HD21 0.03 0.07 0.04 -0.04 7.03 7.13 1rbbB1 ASN 24 HD22 0.06 0.11 0.14 -0.04 7.74 8.00 1rbbB1 TYR 25 H 0.21 0.20 -0.13 -0.55 8.29 8.02 1rbbB1 TYR 25 HA 0.02 0.09 0.56 -0.75 4.56 4.47 1rbbB1 TYR 25 HB2 0.03 -0.10 0.17 -0.04 3.06 3.12 1rbbB1 TYR 25 HB3 0.05 0.16 0.15 -0.04 2.98 3.30 1rbbB1 TYR 25 HD2 0.08 0.01 -0.33 -0.04 7.15 6.86 1rbbB1 TYR 25 HE2 0.21 0.07 -0.18 -0.04 6.85 6.91 1rbbB1 CYS 26 H 0.32 0.15 -0.34 -0.55 8.50 8.07 1rbbB1 CYS 26 HA 0.39 0.10 0.12 -0.75 4.58 4.43 1rbbB1 CYS 26 HB2 0.21 0.09 -0.15 -0.04 2.97 3.08 1rbbB1 CYS 26 HB3 0.24 0.03 -0.22 -0.04 2.97 2.98 1rbbB1 ASN 27 H 0.17 0.16 -0.12 -0.55 8.53 8.20 1rbbB1 ASN 27 HA 0.29 0.06 0.43 -0.75 4.76 4.79 1rbbB1 ASN 27 HB2 0.05 0.04 0.09 -0.04 2.88 3.02 1rbbB1 ASN 27 HB3 0.04 0.10 0.07 -0.04 2.79 2.95 1rbbB1 ASN 27 HD21 0.02 0.26 0.18 -0.04 7.03 7.45 1rbbB1 ASN 27 HD22 -0.06 0.18 0.19 -0.04 7.74 8.02 1rbbB1 GLN 28 H 0.03 0.46 -0.20 -0.55 8.47 8.21 1rbbB1 GLN 28 HA -0.02 0.05 0.47 -0.75 4.36 4.10 1rbbB1 GLN 28 HB2 -0.11 0.08 0.19 -0.04 2.15 2.28 1rbbB1 GLN 28 HB3 -0.13 -0.03 0.01 -0.04 2.02 1.83 1rbbB1 GLN 28 HG2 -0.05 -0.04 -0.00 -0.04 2.40 2.26 1rbbB1 GLN 28 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1rbbB1 GLN 28 HE21 0.02 -0.09 0.02 -0.04 6.97 6.87 1rbbB1 GLN 28 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1rbbB1 MET 29 H -0.12 0.62 -0.09 -0.55 8.47 8.33 1rbbB1 MET 29 HA -0.23 0.02 0.38 -0.75 4.52 3.94 1rbbB1 MET 29 HB2 -0.20 0.09 0.05 -0.04 2.15 2.05 1rbbB1 MET 29 HB3 -0.68 0.06 -0.08 -0.04 2.03 1.29 1rbbB1 MET 29 HG2 -0.84 -0.03 0.01 -0.04 2.63 1.73 1rbbB1 MET 29 HG3 -1.22 -0.05 -0.06 -0.04 2.56 1.18 1rbbB1 MET 29 HE3 -0.52 -0.01 -0.06 -0.04 2.10 1.47 1rbbB1 MET 30 H 0.12 0.58 -0.11 -0.55 8.47 8.51 1rbbB1 MET 30 HA 0.08 0.09 0.34 -0.75 4.52 4.27 1rbbB1 MET 30 HB2 0.33 0.08 -0.01 -0.04 2.15 2.51 1rbbB1 MET 30 HB3 0.05 -0.05 -0.12 -0.04 2.03 1.87 1rbbB1 MET 30 HG2 -0.06 0.07 0.00 -0.04 2.63 2.60 1rbbB1 MET 30 HG3 -1.32 -0.07 -0.20 -0.04 2.56 0.93 1rbbB1 MET 30 HE3 -0.72 0.00 -0.23 -0.04 2.10 1.10 1rbbB1 LYS 31 H 0.08 0.36 -0.43 -0.55 8.42 7.88 1rbbB1 LYS 31 HA 0.07 -0.03 0.46 -0.75 4.32 4.07 1rbbB1 LYS 31 HB2 0.04 -0.02 0.05 -0.04 1.87 1.91 1rbbB1 LYS 31 HB3 0.05 0.25 0.13 -0.04 1.79 2.18 1rbbB1 LYS 31 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1rbbB1 LYS 31 HG3 0.01 -0.04 -0.57 -0.04 1.46 0.82 1rbbB1 LYS 31 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1rbbB1 LYS 31 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1rbbB1 LYS 31 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1rbbB1 LYS 31 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1rbbB1 SER 32 H -0.02 0.41 0.03 -0.55 8.46 8.33 1rbbB1 SER 32 HA -0.02 0.05 0.52 -0.75 4.49 4.29 1rbbB1 SER 32 HB2 -0.07 -0.03 0.05 -0.04 3.95 3.86 1rbbB1 SER 32 HB3 -0.05 -0.03 0.10 -0.04 3.93 3.90 1rbbB1 ARG 33 H -0.01 0.64 -0.18 -0.55 8.46 8.36 1rbbB1 ARG 33 HA -0.02 0.05 0.47 -0.75 4.34 4.09 1rbbB1 ARG 33 HB2 0.10 0.00 0.04 -0.04 1.90 2.01 1rbbB1 ARG 33 HB3 0.05 0.04 0.08 -0.04 1.80 1.92 1rbbB1 ARG 33 HG2 -0.17 -0.16 0.03 -0.04 1.67 1.33 1rbbB1 ARG 33 HG3 -0.07 -0.07 -0.02 -0.04 1.67 1.47 1rbbB1 ARG 33 HD2 0.02 1.78 0.40 -0.04 3.22 5.38 1rbbB1 ARG 33 HD3 -0.04 -0.20 0.11 -0.04 3.22 3.05 1rbbB1 ASN 34 H 0.01 0.23 -1.26 -0.55 8.53 6.96 1rbbB1 ASN 34 HA 0.02 0.07 0.30 -0.75 4.76 4.40 1rbbB1 ASN 34 HB2 0.01 0.22 -0.25 -0.04 2.88 2.81 1rbbB1 ASN 34 HB3 0.01 -0.10 0.29 -0.04 2.79 2.95 1rbbB1 ASN 34 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 1rbbB1 ASN 34 HD22 0.01 -0.04 0.04 -0.04 7.74 7.70 1rbbB1 LEU 35 H 0.03 0.59 -0.10 -0.55 8.37 8.35 1rbbB1 LEU 35 HA 0.01 0.16 0.85 -0.75 4.35 4.62 1rbbB1 LEU 35 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 1rbbB1 LEU 35 HB3 -0.07 -0.06 0.11 -0.04 1.64 1.58 1rbbB1 LEU 35 HG -0.00 -0.02 -0.46 -0.04 1.64 1.12 1rbbB1 LEU 35 HD13 0.03 0.06 0.05 -0.04 0.93 1.03 1rbbB1 LEU 35 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 1rbbB1 THR 36 H 0.08 0.17 -0.13 -0.55 8.28 7.85 1rbbB1 THR 36 HA 0.17 0.48 0.80 -0.75 4.39 5.09 1rbbB1 THR 36 HB 0.16 -0.08 0.03 -0.04 4.32 4.40 1rbbB1 THR 36 HG23 0.26 0.06 -0.31 -0.04 1.22 1.19 1rbbB1 LYS 37 H 0.08 0.20 -0.31 -0.55 8.42 7.83 1rbbB1 LYS 37 HA 0.13 0.14 0.38 -0.75 4.32 4.22 1rbbB1 LYS 37 HB2 0.05 0.15 0.08 -0.04 1.87 2.10 1rbbB1 LYS 37 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.76 1rbbB1 LYS 37 HG2 0.05 -0.02 0.00 -0.04 1.46 1.45 1rbbB1 LYS 37 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 1rbbB1 LYS 37 HD2 0.02 0.04 0.04 -0.04 1.69 1.76 1rbbB1 LYS 37 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1rbbB1 LYS 37 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1rbbB1 LYS 37 HE3 0.02 0.03 0.08 -0.04 2.99 3.08 1rbbB1 ASP 38 H 0.03 0.06 -0.03 -0.55 8.40 7.92 1rbbB1 ASP 38 HA -0.07 0.24 0.81 -0.75 4.63 4.85 1rbbB1 ASP 38 HB2 -0.10 0.01 -0.06 -0.04 2.71 2.52 1rbbB1 ASP 38 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 1rbbB1 ARG 39 H -0.04 0.10 -0.07 -0.55 8.46 7.89 1rbbB1 ARG 39 HA -0.73 0.08 0.28 -0.75 4.34 3.22 1rbbB1 ARG 39 HB2 -0.10 0.01 -0.03 -0.04 1.90 1.73 1rbbB1 ARG 39 HB3 -0.25 0.17 -0.09 -0.04 1.80 1.59 1rbbB1 ARG 39 HG2 -0.08 0.03 -0.19 -0.04 1.67 1.39 1rbbB1 ARG 39 HG3 -0.08 -0.19 -0.18 -0.04 1.67 1.18 1rbbB1 ARG 39 HD2 0.02 0.02 -0.95 -0.04 3.22 2.26 1rbbB1 ARG 39 HD3 -0.02 0.02 -0.23 -0.04 3.22 2.96 1rbbB1 CYS 40 H 0.11 0.11 0.02 -0.55 8.50 8.19 1rbbB1 CYS 40 HA 0.23 0.12 0.50 -0.75 4.58 4.68 1rbbB1 CYS 40 HB2 0.10 -0.01 0.07 -0.04 2.97 3.10 1rbbB1 CYS 40 HB3 0.09 0.10 -0.10 -0.04 2.97 3.02 1rbbB1 LYS 41 H 0.16 0.36 0.20 -0.55 8.42 8.59 1rbbB1 LYS 41 HA 0.04 0.03 0.42 -0.75 4.32 4.05 1rbbB1 LYS 41 HB2 0.01 0.31 0.22 -0.04 1.87 2.37 1rbbB1 LYS 41 HB3 -0.06 -0.07 0.02 -0.04 1.79 1.64 1rbbB1 LYS 41 HG2 -0.08 0.04 0.01 -0.04 1.46 1.39 1rbbB1 LYS 41 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.45 1rbbB1 LYS 41 HD2 -0.07 -0.02 0.08 -0.04 1.69 1.64 1rbbB1 LYS 41 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.52 1rbbB1 LYS 41 HE2 -0.08 0.02 0.10 -0.04 2.99 3.00 1rbbB1 LYS 41 HE3 -0.08 -0.06 0.06 -0.04 2.99 2.87 1rbbB1 PRO 42 HA 0.21 0.12 0.62 -0.51 4.44 4.88 1rbbB1 PRO 42 HB2 0.05 -0.00 0.09 -0.04 2.28 2.37 1rbbB1 PRO 42 HB3 0.07 0.04 0.11 -0.04 2.02 2.19 1rbbB1 PRO 42 HG2 0.02 0.01 0.12 -0.04 2.03 2.15 1rbbB1 PRO 42 HG3 0.03 0.03 0.10 -0.04 2.03 2.16 1rbbB1 PRO 42 HD2 0.01 0.08 0.24 -0.04 3.68 3.98 1rbbB1 PRO 42 HD3 0.04 0.21 0.27 -0.04 3.65 4.13 1rbbB1 VAL 43 H -0.02 0.22 0.03 -0.55 8.24 7.91 1rbbB1 VAL 43 HA -0.05 0.39 0.96 -0.75 4.13 4.68 1rbbB1 VAL 43 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1rbbB1 VAL 43 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1rbbB1 VAL 43 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1rbbB1 ASN 44 H -0.16 0.35 0.27 -0.55 8.53 8.45 1rbbB1 ASN 44 HA -0.21 -0.01 0.38 -0.75 4.76 4.17 1rbbB1 ASN 44 HB2 -0.31 0.18 0.29 -0.04 2.88 2.99 1rbbB1 ASN 44 HB3 -0.41 -0.06 -0.26 -0.04 2.79 2.01 1rbbB1 ASN 44 HD21 -1.89 0.20 -0.40 -0.04 7.03 4.90 1rbbB1 ASN 44 HD22 -0.80 -0.16 -1.39 -0.04 7.74 5.35 1rbbB1 THR 45 H -0.39 0.19 0.15 -0.55 8.28 7.68 1rbbB1 THR 45 HA -0.31 0.35 0.99 -0.75 4.39 4.66 1rbbB1 THR 45 HB -1.05 -0.01 -0.07 -0.04 4.32 3.15 1rbbB1 THR 45 HG23 -0.12 -0.01 -0.20 -0.04 1.22 0.85 1rbbB1 PHE 46 H -0.14 0.58 0.36 -0.55 8.34 8.59 1rbbB1 PHE 46 HA -0.19 0.37 1.15 -0.75 4.62 5.19 1rbbB1 PHE 46 HB2 -0.03 -0.16 0.08 -0.04 3.15 3.00 1rbbB1 PHE 46 HB3 -0.18 0.01 -0.10 -0.04 3.06 2.76 1rbbB1 PHE 46 HD2 0.04 -0.10 -0.16 -0.04 7.28 7.01 1rbbB1 PHE 46 HE2 -0.15 -0.02 -0.31 -0.04 7.38 6.85 1rbbB1 PHE 46 HZ -0.18 -0.00 -0.20 -0.04 7.32 6.90 1rbbB1 VAL 47 H 0.05 1.02 0.31 -0.55 8.24 9.08 1rbbB1 VAL 47 HA 0.10 0.19 1.00 -0.75 4.13 4.66 1rbbB1 VAL 47 HB 0.10 -0.02 0.07 -0.04 2.12 2.23 1rbbB1 VAL 47 HG13 0.15 -0.02 -0.14 -0.04 0.97 0.92 1rbbB1 VAL 47 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1rbbB1 HIS 48 H 0.26 0.88 0.26 -0.55 8.41 9.27 1rbbB1 HIS 48 HA 0.06 0.40 0.81 -0.75 4.63 5.15 1rbbB1 HIS 48 HB2 0.03 0.01 0.07 -0.04 3.26 3.33 1rbbB1 HIS 48 HB3 0.03 0.45 0.00 -0.04 3.20 3.64 1rbbB1 HIS 48 HD2 -0.00 0.11 -0.28 -0.04 6.97 6.75 1rbbB1 HIS 48 HE1 -0.08 -0.04 -0.38 -0.04 7.75 7.20 1rbbB1 GLU 49 H 0.09 0.31 -0.10 -0.55 8.60 8.36 1rbbB1 GLU 49 HA 0.07 0.16 0.62 -0.75 4.29 4.39 1rbbB1 GLU 49 HB2 0.08 0.02 -0.11 -0.04 2.09 2.03 1rbbB1 GLU 49 HB3 0.07 -0.01 0.10 -0.04 1.99 2.11 1rbbB1 GLU 49 HG2 0.12 -0.14 -0.48 -0.04 2.34 1.80 1rbbB1 GLU 49 HG3 0.10 0.00 -0.14 -0.04 2.34 2.26 1rbbB1 SER 50 H 0.05 0.13 0.12 -0.55 8.46 8.21 1rbbB1 SER 50 HA 0.04 0.12 0.51 -0.75 4.49 4.42 1rbbB1 SER 50 HB2 0.03 -0.06 0.14 -0.04 3.95 4.03 1rbbB1 SER 50 HB3 0.03 0.15 0.14 -0.04 3.93 4.21 1rbbB1 LEU 51 H 0.04 0.20 0.20 -0.55 8.37 8.27 1rbbB1 LEU 51 HA 0.08 0.12 0.54 -0.75 4.35 4.34 1rbbB1 LEU 51 HB2 0.06 0.08 0.16 -0.04 1.64 1.90 1rbbB1 LEU 51 HB3 0.04 -0.02 0.17 -0.04 1.64 1.79 1rbbB1 LEU 51 HG 0.05 -0.05 -0.05 -0.04 1.64 1.55 1rbbB1 LEU 51 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 1rbbB1 LEU 51 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1rbbB1 ALA 52 H 0.03 0.10 -0.11 -0.55 8.40 7.88 1rbbB1 ALA 52 HA 0.02 0.10 0.35 -0.75 4.34 4.06 1rbbB1 ALA 52 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1rbbB1 ASP 53 H 0.04 0.15 -0.53 -0.55 8.40 7.51 1rbbB1 ASP 53 HA 0.02 0.12 0.17 -0.75 4.63 4.18 1rbbB1 ASP 53 HB2 0.05 0.04 -0.06 -0.04 2.71 2.69 1rbbB1 ASP 53 HB3 0.04 0.03 -0.08 -0.04 2.70 2.65 1rbbB1 VAL 54 H 0.06 0.44 -0.10 -0.55 8.24 8.09 1rbbB1 VAL 54 HA 0.05 0.07 0.68 -0.75 4.13 4.17 1rbbB1 VAL 54 HB 0.13 0.04 0.08 -0.04 2.12 2.33 1rbbB1 VAL 54 HG13 0.18 -0.00 -0.11 -0.04 0.97 1.00 1rbbB1 VAL 54 HG23 0.13 0.06 -0.06 -0.04 0.95 1.04 1rbbB1 GLN 55 H 0.02 0.76 -0.00 -0.55 8.47 8.70 1rbbB1 GLN 55 HA -0.08 0.03 0.43 -0.75 4.36 3.98 1rbbB1 GLN 55 HB2 -0.00 0.10 0.05 -0.04 2.15 2.25 1rbbB1 GLN 55 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1rbbB1 GLN 55 HG2 -0.03 -0.03 0.06 -0.04 2.40 2.35 1rbbB1 GLN 55 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1rbbB1 GLN 55 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1rbbB1 GLN 55 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1rbbB1 ALA 56 H -0.01 0.14 -0.81 -0.55 8.40 7.17 1rbbB1 ALA 56 HA -0.03 0.06 0.26 -0.75 4.34 3.87 1rbbB1 ALA 56 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1rbbB1 VAL 57 H -0.05 0.55 -0.30 -0.55 8.24 7.89 1rbbB1 VAL 57 HA -0.12 -0.02 0.47 -0.75 4.13 3.70 1rbbB1 VAL 57 HB -0.05 0.25 0.09 -0.04 2.12 2.36 1rbbB1 VAL 57 HG13 -0.06 -0.02 -0.28 -0.04 0.97 0.57 1rbbB1 VAL 57 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.93 1rbbB1 CYS 58 H -0.13 0.34 -0.65 -0.55 8.50 7.52 1rbbB1 CYS 58 HA -0.41 0.01 0.11 -0.75 4.58 3.53 1rbbB1 CYS 58 HB2 -0.09 0.27 -0.01 -0.04 2.97 3.09 1rbbB1 CYS 58 HB3 -0.02 -0.07 -0.05 -0.04 2.97 2.80 1rbbB1 SER 59 H -0.18 0.31 -0.63 -0.55 8.46 7.42 1rbbB1 SER 59 HA -0.26 0.20 0.66 -0.75 4.49 4.33 1rbbB1 SER 59 HB2 -0.07 -0.04 0.16 -0.04 3.95 3.96 1rbbB1 SER 59 HB3 -0.09 -0.04 -0.01 -0.04 3.93 3.75 1rbbB1 GLN 60 H -0.27 0.48 -0.29 -0.55 8.47 7.86 1rbbB1 GLN 60 HA -0.32 0.06 0.17 -0.75 4.36 3.52 1rbbB1 GLN 60 HB2 -0.30 0.08 0.13 -0.04 2.15 2.03 1rbbB1 GLN 60 HB3 -0.83 0.10 0.27 -0.04 2.02 1.53 1rbbB1 GLN 60 HG2 -1.01 -0.06 0.11 -0.04 2.40 1.40 1rbbB1 GLN 60 HG3 -0.07 0.08 -0.12 -0.04 2.39 2.23 1rbbB1 GLN 60 HE21 -0.02 -0.09 -0.40 -0.04 6.97 6.42 1rbbB1 GLN 60 HE22 -0.03 0.30 -0.08 -0.04 7.69 7.84 1rbbB1 LYS 61 H -0.57 0.43 0.21 -0.55 8.42 7.94 1rbbB1 LYS 61 HA 0.06 0.05 0.51 -0.75 4.32 4.19 1rbbB1 LYS 61 HB2 0.08 -0.02 0.09 -0.04 1.87 1.97 1rbbB1 LYS 61 HB3 -0.21 0.16 0.23 -0.04 1.79 1.94 1rbbB1 LYS 61 HG2 -0.01 -0.09 -0.13 -0.04 1.46 1.18 1rbbB1 LYS 61 HG3 0.04 0.13 -0.14 -0.04 1.46 1.45 1rbbB1 LYS 61 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 1rbbB1 LYS 61 HD3 0.08 0.00 -0.03 -0.04 1.68 1.69 1rbbB1 LYS 61 HE2 0.16 -0.02 -0.01 -0.04 2.99 3.09 1rbbB1 LYS 61 HE3 0.32 -0.00 0.00 -0.04 2.99 3.28 1rbbB1 ASN 62 H 0.11 0.14 0.23 -0.55 8.53 8.47 1rbbB1 ASN 62 HA -0.18 0.20 0.54 -0.75 4.76 4.56 1rbbB1 ASN 62 HB2 0.11 0.01 0.15 -0.04 2.88 3.11 1rbbB1 ASN 62 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.77 1rbbB1 ASN 62 HD21 -0.32 0.79 0.33 -0.04 7.03 7.79 1rbbB1 ASN 62 HD22 -0.59 0.22 0.29 -0.04 7.74 7.62 1rbbB1 VAL 63 H -0.29 0.51 0.10 -0.55 8.24 8.01 1rbbB1 VAL 63 HA -0.08 0.08 0.56 -0.75 4.13 3.93 1rbbB1 VAL 63 HB -0.08 -0.00 -0.03 -0.04 2.12 1.97 1rbbB1 VAL 63 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.67 1rbbB1 VAL 63 HG23 -0.12 -0.03 -0.36 -0.04 0.95 0.40 1rbbB1 ALA 64 H -0.07 0.10 0.06 -0.55 8.40 7.94 1rbbB1 ALA 64 HA -0.10 0.09 0.23 -0.75 4.34 3.81 1rbbB1 ALA 64 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.34 1rbbB1 CYS 65 H -0.09 1.19 0.36 -0.55 8.50 9.41 1rbbB1 CYS 65 HA -0.13 0.09 0.44 -0.75 4.58 4.23 1rbbB1 CYS 65 HB2 -0.04 -0.03 0.09 -0.04 2.97 2.95 1rbbB1 CYS 65 HB3 -0.01 -0.15 0.04 -0.04 2.97 2.80 1rbbB1 LYS 66 H -0.03 0.16 0.10 -0.55 8.42 8.10 1rbbB1 LYS 66 HA -0.01 0.11 0.43 -0.75 4.32 4.09 1rbbB1 LYS 66 HB2 0.02 -0.02 0.17 -0.04 1.87 2.00 1rbbB1 LYS 66 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 1rbbB1 LYS 66 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 1rbbB1 LYS 66 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 1rbbB1 LYS 66 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1rbbB1 LYS 66 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1rbbB1 LYS 66 HE2 0.03 -0.05 0.07 -0.04 2.99 2.99 1rbbB1 LYS 66 HE3 0.02 0.04 0.09 -0.04 2.99 3.10 1rbbB1 ASN 67 H 0.03 -0.05 -0.45 -0.55 8.53 7.51 1rbbB1 ASN 67 HA 0.01 0.30 0.66 -0.75 4.76 4.97 1rbbB1 ASN 67 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 1rbbB1 ASN 67 HB3 0.02 0.06 0.04 -0.04 2.79 2.86 1rbbB1 ASN 67 HD21 0.07 -0.00 -0.02 -0.04 7.03 7.03 1rbbB1 ASN 67 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 1rbbB1 GLY 68 H -0.02 0.67 -0.33 -0.55 8.43 8.21 1rbbB1 GLY 68 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 1rbbB1 GLY 68 HA3 -0.01 0.18 0.67 -0.51 4.01 4.33 1rbbB1 GLN 69 H -0.01 -0.00 -0.57 -0.55 8.47 7.34 1rbbB1 GLN 69 HA -0.02 0.13 0.52 -0.75 4.36 4.24 1rbbB1 GLN 69 HB2 -0.00 -0.06 0.03 -0.04 2.15 2.08 1rbbB1 GLN 69 HB3 -0.02 -0.11 0.01 -0.04 2.02 1.86 1rbbB1 GLN 69 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 1rbbB1 GLN 69 HG3 0.00 0.08 -0.01 -0.04 2.39 2.43 1rbbB1 GLN 69 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1rbbB1 GLN 69 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 1rbbB1 THR 70 H -0.04 0.16 0.15 -0.55 8.28 8.00 1rbbB1 THR 70 HA -0.13 0.21 0.78 -0.75 4.39 4.50 1rbbB1 THR 70 HB -0.05 0.06 0.02 -0.04 4.32 4.31 1rbbB1 THR 70 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.12 1rbbB1 ASN 71 H -0.07 -0.01 -0.00 -0.55 8.53 7.90 1rbbB1 ASN 71 HA -0.16 0.26 0.82 -0.75 4.76 4.93 1rbbB1 ASN 71 HB2 0.09 0.22 0.29 -0.04 2.88 3.44 1rbbB1 ASN 71 HB3 0.04 -0.05 0.17 -0.04 2.79 2.91 1rbbB1 ASN 71 HD21 -0.00 -0.13 -0.03 -0.04 7.03 6.83 1rbbB1 ASN 71 HD22 0.02 0.32 0.22 -0.04 7.74 8.26 1rbbB1 CYS 72 H -0.27 -0.03 -0.86 -0.55 8.50 6.79 1rbbB1 CYS 72 HA -0.28 0.35 1.05 -0.75 4.58 4.95 1rbbB1 CYS 72 HB2 -0.23 0.24 -0.25 -0.04 2.97 2.69 1rbbB1 CYS 72 HB3 -0.24 -0.03 -0.23 -0.04 2.97 2.42 1rbbB1 TYR 73 H -0.16 0.27 0.19 -0.55 8.29 8.04 1rbbB1 TYR 73 HA -0.10 0.21 0.86 -0.75 4.56 4.78 1rbbB1 TYR 73 HB2 -0.13 -0.14 -0.20 -0.04 3.06 2.54 1rbbB1 TYR 73 HB3 -0.13 0.15 -0.19 -0.04 2.98 2.77 1rbbB1 TYR 73 HD2 -0.08 -0.06 -0.47 -0.04 7.15 6.50 1rbbB1 TYR 73 HE2 0.12 -0.07 -0.08 -0.04 6.85 6.78 1rbbB1 GLN 74 H -0.04 1.03 0.22 -0.55 8.47 9.13 1rbbB1 GLN 74 HA -0.08 0.37 1.36 -0.75 4.36 5.25 1rbbB1 GLN 74 HB2 -0.05 -0.04 -0.05 -0.04 2.15 1.98 1rbbB1 GLN 74 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 1rbbB1 GLN 74 HG2 -0.09 0.16 -0.45 -0.04 2.40 1.98 1rbbB1 GLN 74 HG3 0.03 -0.10 -0.13 -0.04 2.39 2.15 1rbbB1 GLN 74 HE21 0.08 -0.01 -0.08 -0.04 6.97 6.93 1rbbB1 GLN 74 HE22 0.03 -0.02 -0.11 -0.04 7.69 7.55 1rbbB1 SER 75 H -0.08 0.58 0.28 -0.55 8.46 8.70 1rbbB1 SER 75 HA -0.19 -0.01 0.35 -0.75 4.49 3.88 1rbbB1 SER 75 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 1rbbB1 SER 75 HB3 -0.04 -0.04 0.21 -0.04 3.93 4.02 1rbbB1 TYR 76 H -0.32 0.10 0.29 -0.55 8.29 7.80 1rbbB1 TYR 76 HA -0.16 0.10 0.66 -0.75 4.56 4.41 1rbbB1 TYR 76 HB2 -0.06 -0.07 0.12 -0.04 3.06 3.02 1rbbB1 TYR 76 HB3 -0.05 0.00 0.01 -0.04 2.98 2.90 1rbbB1 TYR 76 HD2 -0.03 0.01 0.06 -0.04 7.15 7.15 1rbbB1 TYR 76 HE2 -0.01 0.07 0.01 -0.04 6.85 6.88 1rbbB1 SER 77 H 0.00 0.01 -0.08 -0.55 8.46 7.84 1rbbB1 SER 77 HA -0.01 0.18 0.77 -0.75 4.49 4.68 1rbbB1 SER 77 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 1rbbB1 SER 77 HB3 0.03 0.19 -0.05 -0.04 3.93 4.06 1rbbB1 THR 78 H 0.08 0.09 0.09 -0.55 8.28 8.00 1rbbB1 THR 78 HA 0.29 0.11 0.41 -0.75 4.39 4.45 1rbbB1 THR 78 HB 0.21 -0.07 -0.32 -0.04 4.32 4.10 1rbbB1 THR 78 HG23 0.35 0.01 -0.09 -0.04 1.22 1.45 1rbbB1 MET 79 H 0.14 0.62 0.19 -0.55 8.47 8.88 1rbbB1 MET 79 HA 0.08 0.17 0.83 -0.75 4.52 4.85 1rbbB1 MET 79 HB2 0.13 -0.01 -0.12 -0.04 2.15 2.12 1rbbB1 MET 79 HB3 0.11 -0.01 -0.03 -0.04 2.03 2.06 1rbbB1 MET 79 HG2 0.07 0.11 -0.46 -0.04 2.63 2.30 1rbbB1 MET 79 HG3 0.09 0.01 -0.19 -0.04 2.56 2.43 1rbbB1 MET 79 HE3 0.03 0.02 -0.07 -0.04 2.10 2.04 1rbbB1 SER 80 H 0.08 0.20 0.16 -0.55 8.46 8.34 1rbbB1 SER 80 HA 0.03 0.31 0.96 -0.75 4.49 5.03 1rbbB1 SER 80 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.97 1rbbB1 SER 80 HB3 0.01 -0.03 0.22 -0.04 3.93 4.09 1rbbB1 ILE 81 H 0.05 0.70 0.48 -0.55 8.25 8.93 1rbbB1 ILE 81 HA 0.27 0.25 0.97 -0.75 4.18 4.91 1rbbB1 ILE 81 HB -0.01 0.13 0.01 -0.04 1.89 1.98 1rbbB1 ILE 81 HG12 0.06 -0.03 0.14 -0.04 1.49 1.62 1rbbB1 ILE 81 HG13 0.02 -0.01 -0.36 -0.04 1.21 0.82 1rbbB1 ILE 81 HG23 0.15 -0.02 -0.25 -0.04 0.93 0.76 1rbbB1 ILE 81 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.81 1rbbB1 THR 82 H 0.13 0.55 0.31 -0.55 8.28 8.73 1rbbB1 THR 82 HA -0.05 0.21 1.09 -0.75 4.39 4.88 1rbbB1 THR 82 HB -0.11 -0.01 0.07 -0.04 4.32 4.24 1rbbB1 THR 82 HG23 -0.22 0.00 -0.16 -0.04 1.22 0.79 1rbbB1 ASP 83 H -0.02 1.80 0.50 -0.55 8.40 10.12 1rbbB1 ASP 83 HA -0.07 0.09 0.61 -0.75 4.63 4.51 1rbbB1 ASP 83 HB2 -0.00 0.07 0.12 -0.04 2.71 2.86 1rbbB1 ASP 83 HB3 0.00 -0.05 0.01 -0.04 2.70 2.61 1rbbB1 CYS 84 H -0.13 0.65 0.32 -0.55 8.50 8.80 1rbbB1 CYS 84 HA 0.04 0.29 1.11 -0.75 4.58 5.26 1rbbB1 CYS 84 HB2 -0.28 0.08 0.19 -0.04 2.97 2.92 1rbbB1 CYS 84 HB3 -0.23 -0.03 -0.11 -0.04 2.97 2.56 1rbbB1 ARG 85 H 0.09 0.71 0.29 -0.55 8.46 9.00 1rbbB1 ARG 85 HA 0.07 0.30 1.06 -0.75 4.34 5.02 1rbbB1 ARG 85 HB2 0.04 0.00 0.03 -0.04 1.90 1.93 1rbbB1 ARG 85 HB3 0.07 -0.04 0.18 -0.04 1.80 1.97 1rbbB1 ARG 85 HG2 0.06 -0.13 -0.12 -0.04 1.67 1.44 1rbbB1 ARG 85 HG3 0.09 0.36 -0.36 -0.04 1.67 1.71 1rbbB1 ARG 85 HD2 0.04 -0.07 0.01 -0.04 3.22 3.15 1rbbB1 ARG 85 HD3 0.04 0.05 0.05 -0.04 3.22 3.33 1rbbB1 GLU 86 H 0.19 0.93 0.41 -0.55 8.60 9.58 1rbbB1 GLU 86 HA 0.11 0.21 0.80 -0.75 4.29 4.66 1rbbB1 GLU 86 HB2 0.26 0.03 0.33 -0.04 2.09 2.67 1rbbB1 GLU 86 HB3 0.10 -0.07 0.14 -0.04 1.99 2.12 1rbbB1 GLU 86 HG2 -0.07 -0.05 0.08 -0.04 2.34 2.26 1rbbB1 GLU 86 HG3 0.20 0.10 -0.19 -0.04 2.34 2.42 1rbbB1 THR 87 H -0.06 0.47 0.36 -0.55 8.28 8.50 1rbbB1 THR 87 HA 0.02 -0.00 0.58 -0.75 4.39 4.23 1rbbB1 THR 87 HB -0.05 -0.06 0.02 -0.04 4.32 4.18 1rbbB1 THR 87 HG23 -0.00 0.08 0.01 -0.04 1.22 1.27 1rbbB1 GLY 88 H 0.00 0.00 0.18 -0.55 8.43 8.07 1rbbB1 GLY 88 HA2 -0.00 0.17 0.64 -0.51 4.01 4.31 1rbbB1 GLY 88 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 1rbbB1 SER 89 H -0.01 0.12 0.04 -0.55 8.46 8.05 1rbbB1 SER 89 HA -0.02 -0.01 0.32 -0.75 4.49 4.02 1rbbB1 SER 89 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.85 1rbbB1 SER 89 HB3 -0.02 0.06 -0.16 -0.04 3.93 3.77 1rbbB1 SER 90 H -0.05 0.46 -0.97 -0.55 8.46 7.35 1rbbB1 SER 90 HA -0.10 0.21 0.73 -0.75 4.49 4.57 1rbbB1 SER 90 HB2 -0.08 0.17 0.24 -0.04 3.95 4.24 1rbbB1 SER 90 HB3 -0.21 -0.47 0.32 -0.04 3.93 3.54 1rbbB1 LYS 91 H -0.07 1.14 0.22 -0.55 8.42 9.15 1rbbB1 LYS 91 HA 0.01 0.08 0.46 -0.75 4.32 4.12 1rbbB1 LYS 91 HB2 -0.02 0.00 -0.15 -0.04 1.87 1.66 1rbbB1 LYS 91 HB3 -0.03 0.01 0.09 -0.04 1.79 1.81 1rbbB1 LYS 91 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 1rbbB1 LYS 91 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.30 1rbbB1 LYS 91 HD2 0.01 -0.05 -0.15 -0.04 1.69 1.46 1rbbB1 LYS 91 HD3 -0.00 -0.17 -2.54 -0.04 1.68 -1.07 1rbbB1 LYS 91 HE2 0.16 -0.11 -0.06 -0.04 2.99 2.94 1rbbB1 LYS 91 HE3 0.06 -0.10 -0.09 -0.04 2.99 2.82 1rbbB1 TYR 92 H 0.12 0.11 -0.03 -0.55 8.29 7.94 1rbbB1 TYR 92 HA -0.02 0.01 -0.23 -0.75 4.56 3.57 1rbbB1 TYR 92 HB2 0.00 -0.20 0.05 -0.04 3.06 2.87 1rbbB1 TYR 92 HB3 -0.00 0.04 0.08 -0.04 2.98 3.06 1rbbB1 TYR 92 HD2 0.00 -0.07 -0.34 -0.04 7.15 6.70 1rbbB1 TYR 92 HE2 0.00 0.09 -0.32 -0.04 6.85 6.58 1rbbB1 PRO 93 HA -0.88 0.04 0.28 -0.51 4.44 3.36 1rbbB1 PRO 93 HB2 -0.31 -0.00 0.10 -0.04 2.28 2.03 1rbbB1 PRO 93 HB3 -0.67 0.03 0.06 -0.04 2.02 1.41 1rbbB1 PRO 93 HG2 -0.17 -0.01 0.02 -0.04 2.03 1.83 1rbbB1 PRO 93 HG3 -0.16 -0.02 0.10 -0.04 2.03 1.91 1rbbB1 PRO 93 HD2 -0.12 0.01 0.01 -0.04 3.68 3.53 1rbbB1 PRO 93 HD3 -0.13 -0.01 0.56 -0.04 3.65 4.04 1rbbB1 ASN 94 H -0.16 0.91 -0.11 -0.55 8.53 8.61 1rbbB1 ASN 94 HA -0.12 0.21 0.84 -0.75 4.76 4.94 1rbbB1 ASN 94 HB2 -0.08 -0.03 0.21 -0.04 2.88 2.95 1rbbB1 ASN 94 HB3 -0.08 -0.00 0.05 -0.04 2.79 2.72 1rbbB1 ASN 94 HD21 -0.07 -0.02 -0.03 -0.04 7.03 6.88 1rbbB1 ASN 94 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1rbbB1 CYS 95 H -0.12 0.26 -0.14 -0.55 8.50 7.96 1rbbB1 CYS 95 HA -0.21 -0.02 0.35 -0.75 4.58 3.94 1rbbB1 CYS 95 HB2 -0.13 0.04 -0.03 -0.04 2.97 2.81 1rbbB1 CYS 95 HB3 -0.33 0.08 -0.08 -0.04 2.97 2.60 1rbbB1 ALA 96 H -0.37 0.16 0.23 -0.55 8.40 7.87 1rbbB1 ALA 96 HA -0.22 0.20 0.77 -0.75 4.34 4.33 1rbbB1 ALA 96 HB3 -0.10 0.03 -0.02 -0.04 1.41 1.27 1rbbB1 TYR 97 H -0.02 0.09 0.06 -0.55 8.29 7.86 1rbbB1 TYR 97 HA 0.02 0.42 1.04 -0.75 4.56 5.29 1rbbB1 TYR 97 HB2 0.06 -0.21 -0.26 -0.04 3.06 2.60 1rbbB1 TYR 97 HB3 0.04 0.04 -0.20 -0.04 2.98 2.81 1rbbB1 TYR 97 HD2 0.03 0.00 -0.51 -0.04 7.15 6.63 1rbbB1 TYR 97 HE2 0.02 0.14 -0.13 -0.04 6.85 6.83 1rbbB1 LYS 98 H 0.14 1.08 0.31 -0.55 8.42 9.40 1rbbB1 LYS 98 HA 0.07 0.05 0.72 -0.75 4.32 4.41 1rbbB1 LYS 98 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 1rbbB1 LYS 98 HB3 0.07 0.04 0.23 -0.04 1.79 2.10 1rbbB1 LYS 98 HG2 0.04 -0.06 -0.32 -0.04 1.46 1.08 1rbbB1 LYS 98 HG3 0.04 0.03 -0.08 -0.04 1.46 1.40 1rbbB1 LYS 98 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1rbbB1 LYS 98 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1rbbB1 LYS 98 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1rbbB1 LYS 98 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 1rbbB1 THR 99 H 0.07 0.18 0.24 -0.55 8.28 8.22 1rbbB1 THR 99 HA 0.08 0.31 1.10 -0.75 4.39 5.13 1rbbB1 THR 99 HB 0.06 -0.09 0.25 -0.04 4.32 4.50 1rbbB1 THR 99 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.99 1rbbB1 THR 100 H 0.01 1.05 0.35 -0.55 8.28 9.15 1rbbB1 THR 100 HA -0.00 0.18 0.96 -0.75 4.39 4.77 1rbbB1 THR 100 HB 0.01 -0.06 0.05 -0.04 4.32 4.27 1rbbB1 THR 100 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1rbbB1 GLN 101 H -0.02 0.24 0.20 -0.55 8.47 8.34 1rbbB1 GLN 101 HA -0.06 0.30 1.13 -0.75 4.36 4.98 1rbbB1 GLN 101 HB2 -0.13 -0.10 0.03 -0.04 2.15 1.92 1rbbB1 GLN 101 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.01 1rbbB1 GLN 101 HG2 -0.11 0.03 -0.05 -0.04 2.40 2.23 1rbbB1 GLN 101 HG3 -0.07 -0.00 -0.32 -0.04 2.39 1.96 1rbbB1 GLN 101 HE21 -0.13 -0.15 0.08 -0.04 6.97 6.73 1rbbB1 GLN 101 HE22 -0.07 -0.02 0.03 -0.04 7.69 7.59 1rbbB1 ALA 102 H -0.02 0.70 0.45 -0.55 8.40 8.98 1rbbB1 ALA 102 HA -0.01 0.09 0.48 -0.75 4.34 4.15 1rbbB1 ALA 102 HB3 0.01 0.03 -0.12 -0.04 1.41 1.30 1rbbB1 ASN 103 H 0.01 0.24 0.13 -0.55 8.53 8.37 1rbbB1 ASN 103 HA 0.05 0.29 0.90 -0.75 4.76 5.24 1rbbB1 ASN 103 HB2 0.02 -0.02 0.09 -0.04 2.88 2.93 1rbbB1 ASN 103 HB3 0.05 -0.02 -0.09 -0.04 2.79 2.69 1rbbB1 ASN 103 HD21 0.03 0.01 -0.15 -0.04 7.03 6.88 1rbbB1 ASN 103 HD22 0.06 -0.02 -0.49 -0.04 7.74 7.25 1rbbB1 LYS 104 H 0.10 0.72 0.29 -0.55 8.42 8.98 1rbbB1 LYS 104 HA 0.05 0.25 0.88 -0.75 4.32 4.75 1rbbB1 LYS 104 HB2 0.11 0.02 -0.10 -0.04 1.87 1.85 1rbbB1 LYS 104 HB3 0.09 -0.05 -0.01 -0.04 1.79 1.78 1rbbB1 LYS 104 HG2 0.01 0.12 0.01 -0.04 1.46 1.56 1rbbB1 LYS 104 HG3 0.04 -0.05 -0.31 -0.04 1.46 1.10 1rbbB1 LYS 104 HD2 0.05 0.00 -0.16 -0.04 1.69 1.54 1rbbB1 LYS 104 HD3 0.07 -0.11 -0.28 -0.04 1.68 1.32 1rbbB1 LYS 104 HE2 -0.00 0.04 -0.09 -0.04 2.99 2.90 1rbbB1 LYS 104 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 1rbbB1 HIS 105 H 0.07 0.04 0.18 -0.55 8.41 8.16 1rbbB1 HIS 105 HA 0.04 0.24 0.75 -0.75 4.63 4.90 1rbbB1 HIS 105 HB2 0.01 -0.26 0.14 -0.04 3.26 3.12 1rbbB1 HIS 105 HB3 0.00 0.13 0.05 -0.04 3.20 3.34 1rbbB1 HIS 105 HD2 0.03 -0.03 -0.03 -0.04 6.97 6.89 1rbbB1 HIS 105 HE1 0.04 -0.05 -0.09 -0.04 7.75 7.62 1rbbB1 ILE 106 H 0.08 0.19 0.27 -0.55 8.25 8.23 1rbbB1 ILE 106 HA 0.01 0.33 1.06 -0.75 4.18 4.82 1rbbB1 ILE 106 HB 0.28 0.01 0.02 -0.04 1.89 2.16 1rbbB1 ILE 106 HG12 0.12 -0.01 0.02 -0.04 1.49 1.59 1rbbB1 ILE 106 HG13 0.03 0.00 -0.27 -0.04 1.21 0.93 1rbbB1 ILE 106 HG23 0.27 0.02 -0.20 -0.04 0.93 0.98 1rbbB1 ILE 106 HD13 0.30 0.00 -0.14 -0.04 0.88 1.00 1rbbB1 ILE 107 H -0.48 0.46 0.31 -0.55 8.25 7.99 1rbbB1 ILE 107 HA -0.16 0.53 1.21 -0.75 4.18 5.01 1rbbB1 ILE 107 HB -0.28 -0.18 0.09 -0.04 1.89 1.47 1rbbB1 ILE 107 HG12 -0.10 0.02 -0.21 -0.04 1.49 1.15 1rbbB1 ILE 107 HG13 -0.10 -0.05 -0.64 -0.04 1.21 0.38 1rbbB1 ILE 107 HG23 -0.21 0.01 -0.28 -0.04 0.93 0.42 1rbbB1 ILE 107 HD13 -0.08 0.03 -0.32 -0.04 0.88 0.46 1rbbB1 VAL 108 H -0.14 0.56 0.26 -0.55 8.24 8.37 1rbbB1 VAL 108 HA -0.27 0.29 1.08 -0.75 4.13 4.47 1rbbB1 VAL 108 HB -0.18 0.04 -0.09 -0.04 2.12 1.85 1rbbB1 VAL 108 HG13 -0.50 -0.02 0.02 -0.04 0.97 0.42 1rbbB1 VAL 108 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 1rbbB1 ALA 109 H -0.32 0.66 0.39 -0.55 8.40 8.58 1rbbB1 ALA 109 HA -0.24 0.25 0.86 -0.75 4.34 4.46 1rbbB1 ALA 109 HB3 -0.14 -0.03 0.01 -0.04 1.41 1.20 1rbbB1 CYS 110 H -0.10 1.05 0.31 -0.55 8.50 9.21 1rbbB1 CYS 110 HA -0.39 0.44 1.02 -0.75 4.58 4.89 1rbbB1 CYS 110 HB2 -0.52 0.03 -0.04 -0.04 2.97 2.39 1rbbB1 CYS 110 HB3 -1.30 -0.05 -0.14 -0.04 2.97 1.44 1rbbB1 GLU 111 H -0.51 0.37 0.27 -0.55 8.60 8.19 1rbbB1 GLU 111 HA -0.02 0.17 0.93 -0.75 4.29 4.62 1rbbB1 GLU 111 HB2 -0.08 -0.05 -0.29 -0.04 2.09 1.62 1rbbB1 GLU 111 HB3 -0.03 -0.01 -0.20 -0.04 1.99 1.71 1rbbB1 GLU 111 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 1rbbB1 GLU 111 HG3 0.02 0.11 0.13 -0.04 2.34 2.56 1rbbB1 GLY 112 H 0.07 0.08 0.16 -0.55 8.43 8.20 1rbbB1 GLY 112 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 1rbbB1 GLY 112 HA3 0.04 0.09 0.51 -0.51 4.01 4.13 1rbbB1 ASN 113 H 0.05 0.14 0.20 -0.55 8.53 8.37 1rbbB1 ASN 113 HA 0.08 0.11 0.49 -0.75 4.76 4.69 1rbbB1 ASN 113 HB2 0.04 -0.06 -0.05 -0.04 2.88 2.77 1rbbB1 ASN 113 HB3 0.03 -0.00 0.03 -0.04 2.79 2.81 1rbbB1 ASN 113 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1rbbB1 ASN 113 HD22 0.03 0.12 0.02 -0.04 7.74 7.88 1rbbB1 PRO 114 HA 0.05 0.02 0.29 -0.51 4.44 4.28 1rbbB1 PRO 114 HB2 0.02 0.03 -0.11 -0.04 2.28 2.18 1rbbB1 PRO 114 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1rbbB1 PRO 114 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.92 1rbbB1 PRO 114 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1rbbB1 PRO 114 HD2 0.02 0.14 0.92 -0.04 3.68 4.72 1rbbB1 PRO 114 HD3 0.02 -0.07 0.23 -0.04 3.65 3.79 1rbbB1 TYR 115 H 0.16 0.14 0.05 -0.55 8.29 8.09 1rbbB1 TYR 115 HA -0.03 0.28 0.66 -0.75 4.56 4.72 1rbbB1 TYR 115 HB2 -0.05 -0.05 0.10 -0.04 3.06 3.02 1rbbB1 TYR 115 HB3 -0.09 0.00 0.14 -0.04 2.98 2.99 1rbbB1 TYR 115 HD2 -0.12 0.19 -0.08 -0.04 7.15 7.10 1rbbB1 TYR 115 HE2 -0.14 0.03 -0.08 -0.04 6.85 6.62 1rbbB1 VAL 116 H -0.24 0.41 0.11 -0.55 8.24 7.97 1rbbB1 VAL 116 HA -0.16 0.19 0.75 -0.75 4.13 4.16 1rbbB1 VAL 116 HB -0.09 0.05 0.04 -0.04 2.12 2.07 1rbbB1 VAL 116 HG13 -0.02 -0.04 -0.32 -0.04 0.97 0.55 1rbbB1 VAL 116 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.74 1rbbB1 PRO 117 HA -0.49 0.30 0.68 -0.51 4.44 4.42 1rbbB1 PRO 117 HB2 -1.54 -0.00 -0.05 -0.04 2.28 0.65 1rbbB1 PRO 117 HB3 -0.80 0.02 0.00 -0.04 2.02 1.20 1rbbB1 PRO 117 HG2 -0.14 -0.04 -0.18 -0.04 2.03 1.62 1rbbB1 PRO 117 HG3 -0.21 0.15 -0.23 -0.04 2.03 1.69 1rbbB1 PRO 117 HD2 -0.14 0.06 0.13 -0.04 3.68 3.68 1rbbB1 PRO 117 HD3 -0.15 0.15 0.18 -0.04 3.65 3.78 1rbbB1 VAL 118 H -0.35 0.78 0.45 -0.55 8.24 8.57 1rbbB1 VAL 118 HA 0.02 0.11 0.54 -0.75 4.13 4.04 1rbbB1 VAL 118 HB -0.14 0.14 -0.17 -0.04 2.12 1.91 1rbbB1 VAL 118 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.71 1rbbB1 VAL 118 HG23 -0.04 -0.04 -0.23 -0.04 0.95 0.60 1rbbB1 HIS 119 H -0.20 0.12 0.30 -0.55 8.41 8.09 1rbbB1 HIS 119 HA 0.24 0.17 0.78 -0.75 4.63 5.06 1rbbB1 HIS 119 HB2 0.05 0.14 -0.13 -0.04 3.26 3.29 1rbbB1 HIS 119 HB3 -0.03 -0.09 -0.05 -0.04 3.20 2.98 1rbbB1 HIS 119 HD2 -0.02 -0.02 -0.08 -0.04 6.97 6.80 1rbbB1 HIS 119 HE1 0.00 0.16 -0.11 -0.04 7.75 7.76 1rbbB1 PHE 120 H 0.52 0.25 0.11 -0.55 8.34 8.67 1rbbB1 PHE 120 HA 0.14 0.17 0.82 -0.75 4.62 5.00 1rbbB1 PHE 120 HB2 -0.65 0.03 0.03 -0.04 3.15 2.52 1rbbB1 PHE 120 HB3 0.07 0.03 0.14 -0.04 3.06 3.25 1rbbB1 PHE 120 HD2 0.11 0.02 -0.16 -0.04 7.28 7.21 1rbbB1 PHE 120 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 1rbbB1 PHE 120 HZ 0.05 -0.01 -0.23 -0.04 7.32 7.08 1rbbB1 ASP 121 H -0.47 0.73 0.27 -0.55 8.40 8.39 1rbbB1 ASP 121 HA 0.11 0.11 0.83 -0.75 4.63 4.93 1rbbB1 ASP 121 HB2 -0.59 -0.03 -0.13 -0.04 2.71 1.91 1rbbB1 ASP 121 HB3 -0.31 0.04 -0.03 -0.04 2.70 2.36 1rbbB1 ALA 122 H -0.77 0.22 0.26 -0.55 8.40 7.57 1rbbB1 ALA 122 HA -0.08 0.08 0.36 -0.75 4.34 3.94 1rbbB1 ALA 122 HB3 -0.08 0.12 -0.17 -0.04 1.41 1.24 1rbbB1 SER 123 H 0.06 0.22 0.14 -0.55 8.46 8.33 1rbbB1 SER 123 HA 0.09 0.32 0.76 -0.75 4.49 4.91 1rbbB1 SER 123 HB2 0.15 -0.02 -0.07 -0.04 3.95 3.97 1rbbB1 SER 123 HB3 0.37 -0.03 -0.12 -0.04 3.93 4.10 1rbbB1 VAL 124 H 0.08 0.87 0.23 -0.55 8.24 8.88 1rbbB1 VAL 124 HA -0.00 0.12 0.27 -0.75 4.13 3.76 1rbbB1 VAL 124 HB -0.00 0.15 -0.18 -0.04 2.12 2.04 1rbbB1 VAL 124 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.63 1rbbB1 VAL 124 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89